Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_water.com Output=isavuconazole_2113413_wB97XD_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-60284.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= 60286. 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=water) ---------------------------------------------------------------------- 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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01000 SCF Done: E(RwB97XD) = -1754.31450455 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09303 -24.85573 -24.84586 -19.30306 -14.56020 Alpha occ. eigenvalues -- -14.49859 -14.46748 -14.46507 -14.45835 -10.41127 Alpha occ. eigenvalues -- -10.40975 -10.39849 -10.38906 -10.38040 -10.36893 Alpha occ. eigenvalues -- -10.36220 -10.36201 -10.35667 -10.35568 -10.35298 Alpha occ. eigenvalues -- -10.35215 -10.34200 -10.34062 -10.33799 -10.33050 Alpha occ. eigenvalues -- -10.32976 -10.32701 -10.32229 -10.31842 -10.29430 Alpha occ. eigenvalues -- -8.11166 -6.06084 -6.05704 -6.05398 -1.34098 Alpha occ. eigenvalues -- -1.33588 -1.20587 -1.17191 -1.08759 -1.02560 Alpha occ. eigenvalues -- -1.02006 -1.01002 -0.98455 -0.96304 -0.95065 Alpha occ. eigenvalues -- -0.91363 -0.90913 -0.86849 -0.86412 -0.85807 Alpha occ. eigenvalues -- -0.85071 -0.81976 -0.76088 -0.74546 -0.73834 Alpha occ. eigenvalues -- -0.72330 -0.72031 -0.71504 -0.70526 -0.67663 Alpha occ. eigenvalues -- -0.66259 -0.65539 -0.65170 -0.64460 -0.62918 Alpha occ. eigenvalues -- -0.62728 -0.61137 -0.60331 -0.58528 -0.58188 Alpha occ. eigenvalues -- -0.57576 -0.56620 -0.56096 -0.55567 -0.55159 Alpha occ. eigenvalues -- -0.54165 -0.53639 -0.53127 -0.52598 -0.52479 Alpha occ. eigenvalues -- -0.52207 -0.50917 -0.50520 -0.49807 -0.49506 Alpha occ. eigenvalues -- -0.48901 -0.47659 -0.46696 -0.46585 -0.46350 Alpha occ. eigenvalues -- -0.45572 -0.45284 -0.44394 -0.44241 -0.42361 Alpha occ. eigenvalues -- -0.41564 -0.40964 -0.38758 -0.38241 -0.38009 Alpha occ. eigenvalues -- -0.37460 -0.36695 -0.36197 -0.35427 -0.34963 Alpha occ. eigenvalues -- -0.32916 -0.30958 -0.29321 Alpha virt. eigenvalues -- -0.03332 -0.00148 0.03484 0.05281 0.06573 Alpha virt. eigenvalues -- 0.08260 0.09773 0.10439 0.10889 0.11613 Alpha virt. eigenvalues -- 0.13076 0.15181 0.16560 0.17599 0.18185 Alpha virt. eigenvalues -- 0.18559 0.19687 0.20457 0.21133 0.21578 Alpha virt. eigenvalues -- 0.22027 0.22855 0.23222 0.24133 0.24422 Alpha virt. eigenvalues -- 0.24527 0.25340 0.26019 0.26363 0.27245 Alpha virt. eigenvalues -- 0.27753 0.28062 0.28431 0.29356 0.31112 Alpha virt. eigenvalues -- 0.31288 0.32254 0.32575 0.32859 0.33286 Alpha virt. eigenvalues -- 0.34863 0.35487 0.37287 0.37701 0.38143 Alpha virt. eigenvalues -- 0.39838 0.40467 0.40790 0.42513 0.43325 Alpha virt. eigenvalues -- 0.43670 0.44786 0.46038 0.47276 0.47707 Alpha virt. eigenvalues -- 0.48284 0.50154 0.51271 0.53113 0.54554 Alpha virt. eigenvalues -- 0.55226 0.56192 0.57481 0.57736 0.57973 Alpha virt. eigenvalues -- 0.58732 0.59342 0.59810 0.60371 0.60873 Alpha virt. eigenvalues -- 0.61539 0.61979 0.62211 0.62828 0.63010 Alpha virt. eigenvalues -- 0.63543 0.63808 0.64090 0.65027 0.65504 Alpha virt. eigenvalues -- 0.66198 0.66269 0.66762 0.67342 0.67498 Alpha virt. eigenvalues -- 0.68116 0.68444 0.68674 0.69844 0.70487 Alpha virt. eigenvalues -- 0.71108 0.71228 0.72782 0.72983 0.73041 Alpha virt. eigenvalues -- 0.73568 0.74055 0.74749 0.75004 0.75885 Alpha virt. eigenvalues -- 0.76177 0.77038 0.77877 0.78653 0.79307 Alpha virt. eigenvalues -- 0.80213 0.80348 0.81957 0.82357 0.83843 Alpha virt. eigenvalues -- 0.84182 0.84661 0.85721 0.86241 0.86436 Alpha virt. eigenvalues -- 0.86824 0.87628 0.87791 0.87950 0.89549 Alpha virt. eigenvalues -- 0.90251 0.90866 0.91115 0.91264 0.92154 Alpha virt. eigenvalues -- 0.92480 0.92867 0.93174 0.94091 0.94261 Alpha virt. eigenvalues -- 0.94574 0.95043 0.95792 0.96542 0.97242 Alpha virt. eigenvalues -- 0.97822 0.99187 0.99317 0.99538 1.01006 Alpha virt. eigenvalues -- 1.01328 1.02076 1.02972 1.04061 1.04994 Alpha virt. eigenvalues -- 1.06257 1.07328 1.07815 1.08279 1.08513 Alpha virt. eigenvalues -- 1.09608 1.10894 1.11371 1.12523 1.13180 Alpha virt. eigenvalues -- 1.15653 1.17872 1.19079 1.19136 1.19420 Alpha virt. eigenvalues -- 1.21741 1.23019 1.23429 1.25273 1.26484 Alpha virt. eigenvalues -- 1.27509 1.28087 1.28802 1.29236 1.30454 Alpha virt. eigenvalues -- 1.31250 1.31799 1.32455 1.33587 1.35562 Alpha virt. eigenvalues -- 1.36892 1.37619 1.39164 1.39979 1.40493 Alpha virt. eigenvalues -- 1.41735 1.42843 1.43040 1.43528 1.44438 Alpha virt. eigenvalues -- 1.45294 1.45767 1.46084 1.46207 1.47779 Alpha virt. eigenvalues -- 1.48179 1.49311 1.49721 1.50418 1.51214 Alpha virt. eigenvalues -- 1.51734 1.53127 1.53726 1.55455 1.56405 Alpha virt. eigenvalues -- 1.56918 1.58058 1.59374 1.59825 1.59905 Alpha virt. eigenvalues -- 1.60436 1.61047 1.61907 1.62258 1.64699 Alpha virt. eigenvalues -- 1.66439 1.69480 1.71149 1.73221 1.73933 Alpha virt. eigenvalues -- 1.74018 1.75036 1.76494 1.79321 1.80156 Alpha virt. eigenvalues -- 1.80360 1.81614 1.83307 1.83665 1.85204 Alpha virt. eigenvalues -- 1.86093 1.86879 1.88004 1.88440 1.88702 Alpha virt. eigenvalues -- 1.89141 1.90100 1.90872 1.91309 1.93230 Alpha virt. eigenvalues -- 1.95007 1.95240 1.95871 1.96504 1.97856 Alpha virt. eigenvalues -- 1.98381 1.99945 2.00120 2.00746 2.01181 Alpha virt. eigenvalues -- 2.01811 2.02347 2.02920 2.03842 2.04789 Alpha virt. eigenvalues -- 2.04984 2.05293 2.05958 2.06527 2.07784 Alpha virt. eigenvalues -- 2.08897 2.09478 2.09828 2.10463 2.11817 Alpha virt. eigenvalues -- 2.12671 2.14027 2.14814 2.15058 2.16641 Alpha virt. eigenvalues -- 2.18157 2.18911 2.19592 2.20230 2.20455 Alpha virt. eigenvalues -- 2.22107 2.23359 2.23929 2.25818 2.26356 Alpha virt. eigenvalues -- 2.27920 2.28435 2.29500 2.31189 2.32381 Alpha virt. eigenvalues -- 2.33821 2.34805 2.35684 2.36125 2.36509 Alpha virt. eigenvalues -- 2.37397 2.38112 2.38470 2.38658 2.40812 Alpha virt. eigenvalues -- 2.42180 2.43972 2.44551 2.45551 2.46364 Alpha virt. eigenvalues -- 2.47166 2.47895 2.48707 2.49052 2.49710 Alpha virt. eigenvalues -- 2.50852 2.52706 2.53428 2.53796 2.55237 Alpha virt. eigenvalues -- 2.55892 2.56647 2.57329 2.57906 2.58205 Alpha virt. eigenvalues -- 2.58901 2.61463 2.61766 2.62167 2.64560 Alpha virt. eigenvalues -- 2.65316 2.65842 2.67269 2.67585 2.67731 Alpha virt. eigenvalues -- 2.68180 2.69243 2.70387 2.70626 2.71141 Alpha virt. eigenvalues -- 2.72130 2.72610 2.73211 2.75112 2.75675 Alpha virt. eigenvalues -- 2.76117 2.77159 2.78270 2.78628 2.81671 Alpha virt. eigenvalues -- 2.82482 2.84098 2.85402 2.86096 2.87346 Alpha virt. eigenvalues -- 2.88889 2.91162 2.91751 2.91833 2.94208 Alpha virt. eigenvalues -- 2.94608 2.95658 2.97741 2.98589 3.00977 Alpha virt. eigenvalues -- 3.03444 3.04866 3.05796 3.10608 3.12337 Alpha virt. eigenvalues -- 3.13739 3.13805 3.14368 3.17133 3.18193 Alpha virt. eigenvalues -- 3.20778 3.24260 3.26443 3.27728 3.28060 Alpha virt. eigenvalues -- 3.34086 3.34759 3.35053 3.39021 3.44997 Alpha virt. eigenvalues -- 3.48300 3.49509 3.51470 3.54142 3.56081 Alpha virt. eigenvalues -- 3.58319 3.60648 3.61432 3.65337 3.68101 Alpha virt. eigenvalues -- 3.86231 3.92734 4.04780 4.10016 4.13405 Alpha virt. eigenvalues -- 4.14327 4.16142 4.20013 4.21612 4.24060 Alpha virt. eigenvalues -- 4.24615 4.25827 4.27533 4.30886 4.36329 Alpha virt. eigenvalues -- 4.39416 4.44651 4.45849 4.48445 4.51192 Alpha virt. eigenvalues -- 4.51351 4.52577 4.55288 4.62785 4.72463 Alpha virt. eigenvalues -- 4.77948 4.80671 4.86248 4.99753 5.22882 Alpha virt. eigenvalues -- 5.49674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.298348 -0.000008 0.000000 0.011350 -0.000233 0.000000 2 F -0.000008 9.092645 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.102738 0.000012 0.000007 -0.000085 4 O 0.011350 -0.000000 0.000012 8.169269 0.289316 -0.000016 5 H -0.000233 0.000000 0.000007 0.289316 0.321714 0.000281 6 N 0.000000 0.000000 -0.000085 -0.000016 0.000281 6.736666 7 N 0.000017 -0.000000 -0.000029 -0.021736 0.057652 -0.065370 8 N -0.000007 0.000000 -0.003835 -0.003670 -0.006289 -0.076092 9 N -0.084618 0.000000 -0.000000 0.000076 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000011 0.000365 -0.000481 0.464220 12 C 0.000000 -0.000000 0.005209 -0.000251 0.000965 0.515106 13 C 0.000421 0.000000 0.001726 -0.044529 -0.007139 0.004641 14 C -0.000506 -0.000014 -0.003081 0.253971 -0.025959 -0.000289 15 C -0.001314 0.002878 -0.058030 -0.050890 -0.003247 -0.000060 16 C 0.002017 -0.040748 0.001454 0.001645 0.000629 -0.000000 17 C 0.000535 0.279800 0.000063 0.001019 -0.000005 0.000000 18 C 0.000000 -0.039873 0.002230 -0.000023 -0.000001 -0.000000 19 C -0.000030 0.003862 -0.038750 -0.000027 -0.000002 0.000001 20 C -0.000166 0.000047 0.264593 0.001187 0.000085 -0.000002 21 C -0.067488 0.000001 0.001909 -0.040697 0.006086 0.000003 22 C 0.317210 0.000001 -0.000002 -0.003100 0.000026 -0.000000 23 C 0.290786 0.000000 0.000000 0.000364 -0.000002 0.000000 24 C -0.071892 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 0.002913 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000149 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000145 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000006 -0.000031 -0.037622 33 H -0.000000 -0.000000 0.001601 0.000000 -0.000013 -0.027073 34 H 0.001384 -0.001109 -0.000009 0.007047 0.000242 0.000000 35 H -0.000001 0.000400 -0.000008 0.000000 -0.000000 0.000000 36 H 0.003253 0.000000 0.000638 0.001336 -0.000098 0.000000 37 H -0.026005 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000102 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000011 0.000000 0.008881 0.002636 -0.000053 0.000206 43 H 0.000053 -0.000000 0.000268 0.000205 0.000080 -0.000135 7 8 9 10 11 12 1 S 0.000017 -0.000007 -0.084618 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000029 -0.003835 -0.000000 0.000000 0.000011 0.005209 4 O -0.021736 -0.003670 0.000076 0.000000 0.000365 -0.000251 5 H 0.057652 -0.006289 0.000002 0.000000 -0.000481 0.000965 6 N -0.065370 -0.076092 0.000000 0.000000 0.464220 0.515106 7 N 6.818043 0.263041 0.000000 0.000000 0.473856 -0.102528 8 N 0.263041 6.731065 0.000000 0.000000 -0.113253 0.394824 9 N 0.000000 0.000000 6.883694 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.695234 0.000000 0.000000 11 C 0.473856 -0.113253 0.000000 0.000000 4.671659 -0.123380 12 C -0.102528 0.394824 0.000000 0.000000 -0.123380 4.670701 13 C -0.052034 0.232882 -0.000032 0.000000 0.007879 -0.033400 14 C 0.001361 -0.046105 0.003067 -0.000000 0.000305 0.000825 15 C 0.000266 -0.002239 -0.001278 -0.000000 -0.000010 0.000439 16 C 0.000038 0.000137 -0.000455 0.000000 0.000012 -0.000005 17 C -0.000002 -0.000003 -0.000011 0.000000 -0.000001 0.000001 18 C 0.000000 0.000002 -0.000002 0.000000 0.000000 -0.000000 19 C 0.000001 -0.000072 -0.000003 -0.000000 0.000000 -0.000029 20 C -0.000005 0.000243 0.000016 0.000000 -0.000001 0.000249 21 C 0.000238 0.003584 -0.050135 0.000000 0.000007 -0.000136 22 C 0.000001 -0.000059 0.463399 0.000000 -0.000000 -0.000000 23 C 0.000000 0.000000 -0.114129 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.438062 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.060987 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004577 -0.000093 -0.000000 0.000000 27 C 0.000000 0.000000 -0.000120 0.000134 -0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000002 -0.096908 -0.000000 -0.000000 29 C 0.000000 0.000000 0.000667 0.000184 0.000000 0.000000 30 C 0.000000 0.000000 -0.008307 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.918976 0.000000 0.000000 32 H -0.044412 0.004489 -0.000000 0.000000 0.405315 0.005465 33 H 0.002463 -0.038804 -0.000000 0.000000 0.005075 0.394525 34 H -0.000027 0.000010 0.000059 0.000000 -0.000001 -0.000000 35 H -0.000000 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 36 H 0.000005 0.000093 -0.000110 -0.000000 0.000000 -0.000001 37 H -0.000000 -0.000000 0.003899 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000521 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000004 0.000508 0.000000 -0.000000 41 H 0.000000 0.000000 0.016284 -0.000000 0.000000 0.000000 42 H 0.003307 -0.033929 -0.000003 0.000000 -0.000220 -0.002133 43 H 0.000199 -0.041017 -0.000003 0.000000 0.000118 0.000954 13 14 15 16 17 18 1 S 0.000421 -0.000506 -0.001314 0.002017 0.000535 0.000000 2 F 0.000000 -0.000014 0.002878 -0.040748 0.279800 -0.039873 3 F 0.001726 -0.003081 -0.058030 0.001454 0.000063 0.002230 4 O -0.044529 0.253971 -0.050890 0.001645 0.001019 -0.000023 5 H -0.007139 -0.025959 -0.003247 0.000629 -0.000005 -0.000001 6 N 0.004641 -0.000289 -0.000060 -0.000000 0.000000 -0.000000 7 N -0.052034 0.001361 0.000266 0.000038 -0.000002 0.000000 8 N 0.232882 -0.046105 -0.002239 0.000137 -0.000003 0.000002 9 N -0.000032 0.003067 -0.001278 -0.000455 -0.000011 -0.000002 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.007879 0.000305 -0.000010 0.000012 -0.000001 0.000000 12 C -0.033400 0.000825 0.000439 -0.000005 0.000001 -0.000000 13 C 4.955989 0.345438 -0.044485 0.002309 0.000008 -0.000017 14 C 0.345438 4.961213 0.125918 -0.017601 0.002716 0.000986 15 C -0.044485 0.125918 5.533866 0.342400 -0.032116 -0.002195 16 C 0.002309 -0.017601 0.342400 5.116797 0.569073 -0.086154 17 C 0.000008 0.002716 -0.032116 0.569073 4.548332 0.416898 18 C -0.000017 0.000986 -0.002195 -0.086154 0.416898 5.057447 19 C 0.000244 0.004656 -0.093481 -0.045200 -0.035008 0.517313 20 C -0.002268 -0.028629 0.400449 -0.033090 -0.019153 -0.064063 21 C -0.029501 0.220731 0.105667 -0.041897 -0.001301 -0.001905 22 C 0.001012 -0.016438 -0.032657 -0.002255 0.000530 0.000142 23 C 0.000002 0.000034 0.000103 -0.000212 -0.000016 -0.000000 24 C 0.000000 -0.000188 0.000036 0.000098 0.000002 -0.000000 25 C 0.000000 0.000000 0.000004 0.000001 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000105 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.001148 -0.000036 0.000062 -0.000001 -0.000000 0.000000 34 H 0.000216 -0.003066 -0.036344 0.373542 -0.023202 0.004539 35 H 0.000000 -0.000007 0.000130 0.002719 -0.041453 0.369945 36 H -0.003771 -0.024697 -0.020336 0.002202 0.000083 0.000047 37 H 0.000000 -0.000002 0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H -0.000000 0.000001 -0.000000 0.000000 -0.000000 0.000000 42 H 0.385206 -0.026948 -0.000912 -0.000191 -0.000003 -0.000009 43 H 0.389484 -0.041098 0.005090 -0.000075 0.000000 0.000000 19 20 21 22 23 24 1 S -0.000030 -0.000166 -0.067488 0.317210 0.290786 -0.071892 2 F 0.003862 0.000047 0.000001 0.000001 0.000000 -0.000000 3 F -0.038750 0.264593 0.001909 -0.000002 0.000000 0.000000 4 O -0.000027 0.001187 -0.040697 -0.003100 0.000364 0.000006 5 H -0.000002 0.000085 0.006086 0.000026 -0.000002 -0.000000 6 N 0.000001 -0.000002 0.000003 -0.000000 0.000000 0.000000 7 N 0.000001 -0.000005 0.000238 0.000001 0.000000 0.000000 8 N -0.000072 0.000243 0.003584 -0.000059 0.000000 -0.000000 9 N -0.000003 0.000016 -0.050135 0.463399 -0.114129 0.438062 10 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000001 0.000007 -0.000000 -0.000000 -0.000000 12 C -0.000029 0.000249 -0.000136 -0.000000 0.000000 -0.000000 13 C 0.000244 -0.002268 -0.029501 0.001012 0.000002 0.000000 14 C 0.004656 -0.028629 0.220731 -0.016438 0.000034 -0.000188 15 C -0.093481 0.400449 0.105667 -0.032657 0.000103 0.000036 16 C -0.045200 -0.033090 -0.041897 -0.002255 -0.000212 0.000098 17 C -0.035008 -0.019153 -0.001301 0.000530 -0.000016 0.000002 18 C 0.517313 -0.064063 -0.001905 0.000142 -0.000000 -0.000000 19 C 5.244788 0.611450 0.005668 -0.000217 0.000000 -0.000000 20 C 0.611450 4.532343 -0.010951 0.000762 0.000001 -0.000003 21 C 0.005668 -0.010951 5.321301 0.353483 0.004612 0.004061 22 C -0.000217 0.000762 0.353483 4.958352 -0.059324 -0.072228 23 C 0.000000 0.000001 0.004612 -0.059324 5.443549 0.531906 24 C -0.000000 -0.000003 0.004061 -0.072228 0.531906 4.667075 25 C -0.000000 0.000000 -0.000236 0.011064 -0.068840 0.345957 26 C 0.000000 0.000000 0.000003 -0.000061 -0.017811 -0.046989 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000122 0.006102 28 C -0.000000 -0.000000 0.000000 0.000000 0.000005 0.000459 29 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000225 0.006262 30 C -0.000000 0.000000 -0.000018 -0.000016 0.011117 -0.040976 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000005 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H 0.000000 -0.000015 0.000003 0.000000 -0.000000 0.000000 34 H 0.000573 0.002985 -0.000612 0.000941 -0.000072 -0.000001 35 H -0.024315 0.003042 0.000115 -0.000007 0.000000 0.000000 36 H 0.000061 -0.007234 0.387598 -0.018535 0.000010 0.000438 37 H 0.000000 -0.000000 -0.000059 0.001968 0.364133 -0.005120 38 H -0.000000 0.000000 0.000000 -0.000002 0.004310 -0.009005 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000148 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000144 41 H 0.000000 -0.000000 -0.000029 -0.000287 0.000585 -0.009731 42 H 0.000102 -0.000455 0.000809 0.000239 -0.000000 0.000000 43 H 0.000002 0.000072 -0.003872 -0.000053 0.000000 -0.000000 25 26 27 28 29 30 1 S 0.002913 0.000149 0.000000 -0.000001 0.000014 0.000145 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.060987 0.004577 -0.000120 -0.000002 0.000667 -0.008307 10 N 0.000012 -0.000093 0.000134 -0.096908 0.000184 -0.000092 11 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 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 -0.000236 0.000003 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.011064 -0.000061 0.000002 0.000000 -0.000015 -0.000016 23 C -0.068840 -0.017811 0.000122 0.000005 -0.000225 0.011117 24 C 0.345957 -0.046989 0.006102 0.000459 0.006262 -0.040976 25 C 4.804885 0.548523 -0.029737 -0.020446 -0.033010 0.502026 26 C 0.548523 4.947441 0.513018 -0.042801 -0.046616 -0.061877 27 C -0.029737 0.513018 4.850369 0.539780 -0.029377 -0.045533 28 C -0.020446 -0.042801 0.539780 4.908894 0.536914 -0.040944 29 C -0.033010 -0.046616 -0.029377 0.536914 4.872982 0.494318 30 C 0.502026 -0.061877 -0.045533 -0.040944 0.494318 4.976946 31 C 0.000889 0.004815 -0.038648 0.241511 -0.038629 0.004442 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 -0.004895 0.002366 0.000087 0.000000 0.000002 -0.000191 38 H -0.033354 0.376575 -0.029317 0.002998 0.000479 0.004079 39 H 0.002182 -0.024821 0.381423 -0.038147 0.003393 0.000503 40 H 0.002419 0.000450 0.003461 -0.038938 0.381983 -0.025190 41 H -0.039209 0.004022 0.000422 0.003166 -0.031582 0.379845 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 0.001384 -0.000001 0.003253 2 F -0.000000 -0.000000 -0.000000 -0.001109 0.000400 0.000000 3 F 0.000000 0.000000 0.001601 -0.000009 -0.000008 0.000638 4 O 0.000000 0.000006 0.000000 0.007047 0.000000 0.001336 5 H -0.000000 -0.000031 -0.000013 0.000242 -0.000000 -0.000098 6 N 0.000000 -0.037622 -0.027073 0.000000 0.000000 0.000000 7 N 0.000000 -0.044412 0.002463 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004489 -0.038804 0.000010 -0.000000 0.000093 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000001 -0.000110 10 N 0.918976 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405315 0.005075 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005465 0.394525 -0.000000 -0.000000 -0.000001 13 C 0.000000 -0.000105 0.001148 0.000216 0.000000 -0.003771 14 C -0.000000 0.000000 -0.000036 -0.003066 -0.000007 -0.024697 15 C 0.000000 0.000000 0.000062 -0.036344 0.000130 -0.020336 16 C 0.000000 0.000000 -0.000001 0.373542 0.002719 0.002202 17 C 0.000000 -0.000000 -0.000000 -0.023202 -0.041453 0.000083 18 C -0.000000 -0.000000 0.000000 0.004539 0.369945 0.000047 19 C -0.000000 0.000000 0.000000 0.000573 -0.024315 0.000061 20 C 0.000000 0.000000 -0.000015 0.002985 0.003042 -0.007234 21 C -0.000000 0.000000 0.000003 -0.000612 0.000115 0.387598 22 C 0.000000 0.000000 0.000000 0.000941 -0.000007 -0.018535 23 C -0.000000 -0.000000 -0.000000 -0.000072 0.000000 0.000010 24 C -0.000005 0.000000 0.000000 -0.000001 0.000000 0.000438 25 C 0.000889 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004815 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038648 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241511 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038629 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004442 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.647083 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.486517 -0.000083 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000083 0.455126 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.495618 -0.000086 -0.000098 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.512681 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000098 -0.000002 0.467169 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000183 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004105 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004245 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 0.001022 -0.000011 0.000000 0.001216 43 H -0.000000 -0.000001 -0.000009 -0.000008 -0.000000 0.000540 37 38 39 40 41 42 1 S -0.026005 -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 0.008881 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002636 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000053 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 0.003307 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.033929 9 N 0.003899 0.000022 0.000001 -0.000004 0.016284 -0.000003 10 N 0.000000 -0.000000 0.000521 0.000508 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000220 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002133 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385206 14 C -0.000002 0.000000 -0.000000 -0.000000 0.000001 -0.026948 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000912 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000191 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000102 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000455 21 C -0.000059 0.000000 0.000000 -0.000000 -0.000029 0.000809 22 C 0.001968 -0.000002 -0.000000 0.000000 -0.000287 0.000239 23 C 0.364133 0.004310 0.000003 0.000001 0.000585 -0.000000 24 C -0.005120 -0.009005 -0.000148 -0.000144 -0.009731 0.000000 25 C -0.004895 -0.033354 0.002182 0.002419 -0.039209 0.000000 26 C 0.002366 0.376575 -0.024821 0.000450 0.004022 -0.000000 27 C 0.000087 -0.029317 0.381423 0.003461 0.000422 -0.000000 28 C 0.000000 0.002998 -0.038147 -0.038938 0.003166 0.000000 29 C 0.000002 0.000479 0.003393 0.381983 -0.031582 -0.000000 30 C -0.000191 0.004079 0.000503 -0.025190 0.379845 -0.000000 31 C 0.000000 -0.000183 -0.004105 -0.004245 -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 0.001022 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 0.001216 37 H 0.458090 0.001798 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001798 0.526876 -0.003640 0.000013 -0.000118 0.000000 39 H -0.000001 -0.003640 0.507744 -0.000118 0.000013 0.000000 40 H 0.000000 0.000013 -0.000118 0.509782 -0.003667 0.000000 41 H -0.000008 -0.000118 0.000013 -0.003667 0.517092 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.489868 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018153 43 1 S 0.000053 2 F -0.000000 3 F 0.000268 4 O 0.000205 5 H 0.000080 6 N -0.000135 7 N 0.000199 8 N -0.041017 9 N -0.000003 10 N 0.000000 11 C 0.000118 12 C 0.000954 13 C 0.389484 14 C -0.041098 15 C 0.005090 16 C -0.000075 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000072 21 C -0.003872 22 C -0.000053 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000009 34 H -0.000008 35 H -0.000000 36 H 0.000540 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018153 43 H 0.504045 Mulliken charges: 1 1 S 0.323589 2 F -0.297883 3 F -0.287513 4 O -0.574872 5 H 0.366470 6 N -0.514380 7 N -0.334346 8 N -0.264998 9 N -0.493623 10 N -0.518475 11 C 0.208526 12 C 0.272599 13 C -0.111323 14 C 0.313442 15 C -0.137713 16 C -0.147190 17 C 0.333214 18 C -0.175307 19 C -0.151589 20 C 0.348510 21 C -0.167045 22 C 0.096125 23 C -0.391009 24 C 0.255966 25 C 0.069859 26 C -0.160870 27 C -0.122188 28 C 0.044459 29 C -0.117742 30 C -0.150272 31 C 0.268267 32 H 0.180456 33 H 0.205009 34 H 0.177492 35 H 0.176848 36 H 0.210154 37 H 0.203938 38 H 0.158475 39 H 0.175199 40 H 0.173689 41 H 0.163206 42 H 0.189534 43 H 0.203311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323589 2 F -0.297883 3 F -0.287513 4 O -0.208402 6 N -0.514380 7 N -0.334346 8 N -0.264998 9 N -0.493623 10 N -0.518475 11 C 0.388982 12 C 0.477607 13 C 0.281522 14 C 0.313442 15 C -0.137713 16 C 0.030302 17 C 0.333214 18 C 0.001541 19 C -0.151589 20 C 0.348510 21 C 0.043109 22 C 0.096125 23 C -0.187071 24 C 0.255966 25 C 0.069859 26 C -0.002395 27 C 0.053011 28 C 0.044459 29 C 0.055947 30 C 0.012934 31 C 0.268267 Electronic spatial extent (au): = 100004.6541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4000 Y= -5.0846 Z= -2.9568 Tot= 6.7938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.1579 YY= -249.2018 ZZ= -298.0120 XY= 26.6049 XZ= 33.7798 YZ= -73.9236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 78.2994 YY= -14.7446 ZZ= -63.5548 XY= 26.6049 XZ= 33.7798 YZ= -73.9236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -941.6167 YYY= -4827.4372 ZZZ= -6306.8945 XYY= -159.8120 XXY= -1165.0912 XXZ= -1068.1146 XZZ= -104.1485 YZZ= -2991.9132 YYZ= -2141.1299 XYZ= 307.3718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7358.8339 YYYY= -71569.2947 ZZZZ= -117043.0098 XXXY= -6667.5210 XXXZ= -3736.2939 YYYX= -6455.1451 YYYZ= -37826.7086 ZZZX= -1924.8603 ZZZY= -59142.1017 XXYY= -10420.3765 XXZZ= -12127.3330 YYZZ= -39727.5604 XXYZ= -8077.5654 YYXZ= 1096.4427 ZZXY= 12.6022 N-N= 2.860738505755D+03 E-N=-9.827517655054D+03 KE= 1.741411108793D+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 -0.000460841 0.000985733 0.001196375 2 9 -0.002370082 -0.000843946 -0.000771203 3 9 -0.002257008 0.000565398 0.000845240 4 8 -0.000422244 -0.000157972 -0.003228838 5 1 -0.000704240 0.000679488 0.002773894 6 7 -0.000496516 -0.000667059 -0.001779461 7 7 0.000895013 0.001172763 -0.001194388 8 7 -0.000109771 0.000740874 -0.002632411 9 7 0.000140192 0.001259742 0.000244045 10 7 -0.000389610 0.000610089 0.001337267 11 6 -0.001854685 -0.003630777 -0.001348164 12 6 0.000640855 0.002328667 0.005552024 13 6 0.001289205 0.001204317 0.001622790 14 6 0.002223196 -0.001553148 0.001492638 15 6 -0.001961719 0.001233906 -0.001751049 16 6 0.000804477 0.000320437 0.000324577 17 6 0.002485937 0.001831774 0.001145881 18 6 -0.002308322 -0.002483801 0.000861559 19 6 0.001088618 0.004768234 -0.000515581 20 6 0.001997374 -0.004500817 -0.000435228 21 6 0.001574607 0.000007924 -0.000144277 22 6 0.000440684 -0.000181139 -0.002020486 23 6 -0.000800047 -0.001001040 0.000941882 24 6 -0.000155717 -0.000929380 -0.000360687 25 6 -0.000135509 0.000090862 0.000056465 26 6 -0.000315138 -0.001737647 0.000207166 27 6 -0.000726134 -0.001156480 0.001295822 28 6 0.000204829 -0.000303800 -0.000737742 29 6 0.000414141 0.002394344 0.000289963 30 6 0.000136451 0.000528756 -0.000010888 31 6 0.000657559 -0.000873388 -0.002172770 32 1 -0.000062020 -0.000095790 0.000265302 33 1 0.000279008 -0.000643895 0.000412122 34 1 0.000245466 0.000090949 0.000180007 35 1 0.000012045 0.000010297 -0.000739159 36 1 0.000094505 -0.000545928 -0.000672177 37 1 0.000356078 0.000005439 -0.000309007 38 1 -0.000115158 0.000691390 0.000350344 39 1 0.000224316 -0.000203834 -0.000730919 40 1 0.000141545 -0.000341828 -0.000559252 41 1 -0.000303595 0.000287393 0.000742828 42 1 0.000142076 -0.000969475 0.000219864 43 1 -0.000539821 0.001012366 -0.000244369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005552024 RMS 0.001370956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004102671 RMS 0.000796596 Search for a local minimum. Step number 1 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00527 0.01006 0.01069 0.01089 0.01216 Eigenvalues --- 0.01431 0.01565 0.01612 0.01612 0.01642 Eigenvalues --- 0.01705 0.01772 0.01786 0.01908 0.01977 Eigenvalues --- 0.02010 0.02098 0.02105 0.02106 0.02153 Eigenvalues --- 0.02158 0.02176 0.02187 0.02188 0.02211 Eigenvalues --- 0.02213 0.02217 0.02263 0.02383 0.02460 Eigenvalues --- 0.02495 0.02545 0.02545 0.02575 0.02595 Eigenvalues --- 0.02720 0.02837 0.04544 0.04555 0.04642 Eigenvalues --- 0.05621 0.09014 0.09213 0.11238 0.12648 Eigenvalues --- 0.15096 0.15708 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17533 0.20060 0.20535 0.22000 Eigenvalues --- 0.22001 0.22601 0.22797 0.22969 0.23134 Eigenvalues --- 0.23610 0.23679 0.23976 0.24000 0.24406 Eigenvalues --- 0.24625 0.24812 0.24994 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.30164 0.30527 Eigenvalues --- 0.30554 0.32596 0.33312 0.33837 0.34314 Eigenvalues --- 0.34905 0.34991 0.35084 0.35087 0.35286 Eigenvalues --- 0.35352 0.35418 0.35428 0.35522 0.35701 Eigenvalues --- 0.35912 0.35923 0.35980 0.36491 0.38002 Eigenvalues --- 0.40128 0.41939 0.42514 0.45757 0.45766 Eigenvalues --- 0.46762 0.47555 0.47894 0.48028 0.49387 Eigenvalues --- 0.49499 0.51227 0.51395 0.52326 0.54591 Eigenvalues --- 0.54836 0.54960 0.57393 0.58481 0.58500 Eigenvalues --- 0.61518 0.64251 1.28245 RFO step: Lambda=-5.79744288D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01812123 RMS(Int)= 0.00018412 Iteration 2 RMS(Cart)= 0.00026758 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00006 0.00000 -0.00024 -0.00024 3.29406 R2 3.24247 -0.00068 0.00000 -0.00225 -0.00225 3.24022 R3 2.53065 0.00263 0.00000 0.00457 0.00457 2.53523 R4 2.55497 -0.00222 0.00000 -0.00407 -0.00407 2.55091 R5 1.85347 -0.00294 0.00000 -0.00573 -0.00573 1.84774 R6 2.60489 -0.00009 0.00000 -0.00018 -0.00018 2.60472 R7 2.55715 0.00179 0.00000 0.00371 0.00371 2.56086 R8 2.49298 0.00410 0.00000 0.00688 0.00688 2.49986 R9 2.56096 0.00096 0.00000 0.00130 0.00130 2.56226 R10 2.49712 -0.00086 0.00000 -0.00142 -0.00142 2.49570 R11 2.53803 -0.00262 0.00000 -0.00485 -0.00485 2.53318 R12 2.74362 0.00076 0.00000 0.00201 0.00201 2.74563 R13 2.45741 0.00122 0.00000 0.00192 0.00192 2.45934 R14 2.60032 0.00170 0.00000 0.00356 0.00356 2.60388 R15 2.19078 0.00152 0.00000 0.00119 0.00119 2.19197 R16 2.04202 -0.00011 0.00000 -0.00031 -0.00031 2.04171 R17 2.04113 -0.00035 0.00000 -0.00096 -0.00096 2.04017 R18 2.86871 -0.00005 0.00000 -0.00018 -0.00018 2.86853 R19 2.05533 -0.00078 0.00000 -0.00222 -0.00222 2.05311 R20 2.06804 -0.00112 0.00000 -0.00327 -0.00327 2.06477 R21 2.94582 0.00179 0.00000 0.00722 0.00721 2.95303 R22 2.78604 -0.00100 0.00000 -0.00426 -0.00427 2.78177 R23 2.80845 -0.00110 0.00000 -0.00369 -0.00370 2.80475 R24 2.78914 -0.00084 0.00000 -0.00250 -0.00249 2.78665 R25 2.98343 0.00022 0.00000 0.00209 0.00211 2.98554 R26 2.54307 0.00008 0.00000 -0.00006 -0.00007 2.54300 R27 2.04552 -0.00013 0.00000 -0.00037 -0.00037 2.04515 R28 2.74978 -0.00101 0.00000 -0.00264 -0.00264 2.74714 R29 2.53792 0.00233 0.00000 0.00441 0.00441 2.54234 R30 2.05689 -0.00026 0.00000 -0.00073 -0.00073 2.05616 R31 2.51148 0.00276 0.00000 0.00485 0.00486 2.51634 R32 2.79130 0.00013 0.00000 0.00037 0.00037 2.79167 R33 2.05212 -0.00060 0.00000 -0.00169 -0.00169 2.05044 R34 2.58369 -0.00015 0.00000 -0.00031 -0.00031 2.58338 R35 2.04219 -0.00033 0.00000 -0.00091 -0.00091 2.04128 R36 2.78839 0.00011 0.00000 0.00031 0.00031 2.78870 R37 2.64494 0.00091 0.00000 0.00197 0.00197 2.64691 R38 2.64437 0.00117 0.00000 0.00253 0.00253 2.64690 R39 2.61859 -0.00056 0.00000 -0.00115 -0.00115 2.61744 R40 2.05106 -0.00072 0.00000 -0.00203 -0.00203 2.04904 R41 2.64375 0.00100 0.00000 0.00219 0.00220 2.64595 R42 2.04986 -0.00049 0.00000 -0.00138 -0.00138 2.04848 R43 2.64298 0.00068 0.00000 0.00149 0.00149 2.64447 R44 2.71379 -0.00091 0.00000 -0.00227 -0.00227 2.71153 R45 2.61963 -0.00066 0.00000 -0.00138 -0.00138 2.61825 R46 2.05002 -0.00041 0.00000 -0.00116 -0.00116 2.04885 R47 2.04836 -0.00048 0.00000 -0.00136 -0.00136 2.04700 A1 1.55079 0.00145 0.00000 0.00511 0.00509 1.55588 A2 1.86633 0.00010 0.00000 0.00062 0.00062 1.86695 A3 1.79181 0.00100 0.00000 0.00666 0.00666 1.79847 A4 1.79084 0.00180 0.00000 0.00596 0.00596 1.79680 A5 1.90687 0.00077 0.00000 0.00202 0.00201 1.90888 A6 2.09400 0.00016 0.00000 0.00119 0.00120 2.09520 A7 2.28212 -0.00093 0.00000 -0.00317 -0.00317 2.27895 A8 1.95122 -0.00037 0.00000 -0.00055 -0.00056 1.95066 A9 2.00509 -0.00223 0.00000 -0.00906 -0.00906 1.99603 A10 2.15507 0.00139 0.00000 0.00622 0.00622 2.16129 A11 2.12303 0.00084 0.00000 0.00283 0.00283 2.12586 A12 1.93012 -0.00135 0.00000 -0.00555 -0.00557 1.92455 A13 2.20842 0.00115 0.00000 0.00579 0.00578 2.21420 A14 2.14460 0.00020 0.00000 -0.00017 -0.00018 2.14443 A15 1.93140 -0.00143 0.00000 -0.00598 -0.00598 1.92542 A16 1.88525 0.00057 0.00000 0.00505 0.00506 1.89031 A17 1.90221 0.00052 0.00000 0.00116 0.00114 1.90335 A18 1.95784 0.00069 0.00000 0.00546 0.00547 1.96331 A19 1.87789 0.00012 0.00000 -0.00221 -0.00221 1.87568 A20 1.90869 -0.00046 0.00000 -0.00363 -0.00362 1.90506 A21 1.97137 0.00047 0.00000 0.00251 0.00250 1.97387 A22 2.01749 -0.00156 0.00000 -0.01199 -0.01197 2.00552 A23 2.00158 -0.00029 0.00000 0.00372 0.00373 2.00531 A24 2.12045 0.00114 0.00000 0.00632 0.00633 2.12677 A25 2.10680 -0.00002 0.00000 -0.00209 -0.00210 2.10470 A26 2.03690 -0.00021 0.00000 -0.00221 -0.00223 2.03467 A27 2.16313 0.00085 0.00000 0.00884 0.00883 2.17196 A28 1.94159 -0.00039 0.00000 -0.00141 -0.00143 1.94016 A29 2.07753 -0.00005 0.00000 -0.00416 -0.00418 2.07336 A30 2.09247 0.00051 0.00000 0.00147 0.00148 2.09396 A31 2.10162 0.00073 0.00000 0.00160 0.00161 2.10323 A32 2.08047 -0.00063 0.00000 -0.00247 -0.00248 2.07799 A33 2.10094 -0.00010 0.00000 0.00088 0.00088 2.10183 A34 2.11352 -0.00023 0.00000 -0.00022 -0.00023 2.11329 A35 2.07709 -0.00021 0.00000 -0.00010 -0.00011 2.07698 A36 2.07640 0.00047 0.00000 0.00129 0.00130 2.07770 A37 2.01479 0.00012 0.00000 0.00169 0.00165 2.01644 A38 2.07019 -0.00005 0.00000 0.00064 0.00058 2.07077 A39 2.17707 0.00001 0.00000 0.00135 0.00129 2.17835 A40 2.16290 -0.00197 0.00000 -0.00667 -0.00663 2.15626 A41 2.06803 0.00080 0.00000 0.00373 0.00369 2.07172 A42 2.13121 -0.00189 0.00000 -0.00698 -0.00703 2.12418 A43 2.07454 0.00114 0.00000 0.00518 0.00516 2.07971 A44 2.19181 -0.00085 0.00000 -0.00059 -0.00058 2.19123 A45 2.03283 0.00015 0.00000 -0.00464 -0.00465 2.02818 A46 2.14347 -0.00167 0.00000 -0.00698 -0.00698 2.13648 A47 1.93356 0.00075 0.00000 0.00316 0.00318 1.93675 A48 1.93759 0.00069 0.00000 0.00445 0.00445 1.94204 A49 1.99368 -0.00096 0.00000 -0.00353 -0.00354 1.99014 A50 2.19710 -0.00007 0.00000 -0.00040 -0.00040 2.19670 A51 2.09233 0.00103 0.00000 0.00397 0.00397 2.09630 A52 1.93439 -0.00081 0.00000 -0.00401 -0.00402 1.93037 A53 2.10414 0.00011 0.00000 0.00014 0.00015 2.10429 A54 2.24459 0.00071 0.00000 0.00385 0.00386 2.24845 A55 1.99460 0.00070 0.00000 0.00314 0.00312 1.99772 A56 2.07606 0.00054 0.00000 0.00201 0.00202 2.07807 A57 2.21248 -0.00124 0.00000 -0.00511 -0.00511 2.20737 A58 2.12200 -0.00105 0.00000 -0.00426 -0.00426 2.11774 A59 2.08641 0.00046 0.00000 0.00177 0.00177 2.08818 A60 2.07477 0.00059 0.00000 0.00249 0.00249 2.07726 A61 2.10899 -0.00038 0.00000 -0.00153 -0.00154 2.10746 A62 2.09979 0.00050 0.00000 0.00269 0.00269 2.10248 A63 2.07432 -0.00012 0.00000 -0.00113 -0.00113 2.07319 A64 2.09119 -0.00064 0.00000 -0.00266 -0.00266 2.08852 A65 2.10156 -0.00032 0.00000 -0.00263 -0.00263 2.09893 A66 2.09042 0.00096 0.00000 0.00530 0.00530 2.09572 A67 2.09137 0.00139 0.00000 0.00577 0.00577 2.09714 A68 2.09453 -0.00053 0.00000 -0.00224 -0.00224 2.09229 A69 2.09728 -0.00086 0.00000 -0.00353 -0.00353 2.09375 A70 2.09302 -0.00103 0.00000 -0.00449 -0.00449 2.08853 A71 2.08961 0.00106 0.00000 0.00562 0.00562 2.09522 A72 2.10056 -0.00003 0.00000 -0.00113 -0.00113 2.09943 A73 2.10699 0.00007 0.00000 0.00043 0.00043 2.10743 A74 2.07561 0.00068 0.00000 0.00423 0.00423 2.07984 A75 2.10058 -0.00075 0.00000 -0.00466 -0.00466 2.09592 A76 3.14075 0.00005 0.00000 0.00275 0.00275 3.14350 A77 3.14171 -0.00001 0.00000 -0.00039 -0.00039 3.14132 D1 0.01099 -0.00018 0.00000 -0.00976 -0.00976 0.00123 D2 3.13942 -0.00013 0.00000 -0.00674 -0.00675 3.13267 D3 -0.01188 0.00016 0.00000 0.00890 0.00891 -0.00297 D4 3.11921 0.00015 0.00000 0.00764 0.00765 3.12686 D5 -0.84343 -0.00015 0.00000 0.00003 0.00002 -0.84341 D6 1.70980 0.00037 0.00000 -0.00226 -0.00222 1.70758 D7 2.93331 -0.00036 0.00000 -0.00472 -0.00475 2.92856 D8 -0.00861 0.00003 0.00000 0.00040 0.00041 -0.00820 D9 3.13364 0.00005 0.00000 0.00240 0.00240 3.13604 D10 0.00863 -0.00011 0.00000 -0.00460 -0.00460 0.00403 D11 -3.12290 -0.00030 0.00000 -0.01146 -0.01149 -3.13438 D12 0.00077 -0.00014 0.00000 -0.00646 -0.00649 -0.00572 D13 3.12329 -0.00011 0.00000 -0.00435 -0.00438 3.11891 D14 0.00497 0.00007 0.00000 0.00377 0.00376 0.00874 D15 -3.13726 0.00005 0.00000 0.00182 0.00182 -3.13545 D16 -0.00626 0.00017 0.00000 0.00731 0.00729 0.00103 D17 3.12569 0.00035 0.00000 0.01392 0.01390 3.13959 D18 -3.12605 0.00012 0.00000 0.00483 0.00481 -3.12124 D19 0.00591 0.00031 0.00000 0.01143 0.01142 0.01733 D20 -0.86171 0.00040 0.00000 0.02073 0.02073 -0.84099 D21 -3.01110 0.00007 0.00000 0.01439 0.01439 -2.99671 D22 1.19999 0.00001 0.00000 0.01520 0.01520 1.21518 D23 2.25611 0.00046 0.00000 0.02344 0.02343 2.27954 D24 0.10672 0.00013 0.00000 0.01710 0.01710 0.12382 D25 -1.96538 0.00007 0.00000 0.01791 0.01790 -1.94748 D26 -0.00685 0.00016 0.00000 0.00774 0.00772 0.00087 D27 -3.13614 0.00011 0.00000 0.00495 0.00493 -3.13121 D28 -0.00270 -0.00003 0.00000 -0.00059 -0.00059 -0.00329 D29 -3.13405 -0.00007 0.00000 -0.00449 -0.00450 -3.13855 D30 1.16527 -0.00026 0.00000 0.00021 0.00022 1.16548 D31 -1.34898 0.00023 0.00000 0.00967 0.00967 -1.33931 D32 -2.65407 -0.00013 0.00000 0.00777 0.00779 -2.64628 D33 -3.01116 -0.00007 0.00000 0.00620 0.00620 -3.00496 D34 0.75778 0.00043 0.00000 0.01566 0.01566 0.77343 D35 -0.54731 0.00007 0.00000 0.01376 0.01377 -0.53354 D36 -0.91120 -0.00014 0.00000 0.00357 0.00356 -0.90764 D37 2.85774 0.00035 0.00000 0.01303 0.01302 2.87075 D38 1.55265 -0.00000 0.00000 0.01113 0.01113 1.56378 D39 -0.04465 0.00042 0.00000 0.01419 0.01419 -0.03046 D40 -2.59000 0.00010 0.00000 0.00496 0.00495 -2.58506 D41 2.45427 0.00062 0.00000 0.00952 0.00953 2.46379 D42 -0.09109 0.00030 0.00000 0.00029 0.00028 -0.09081 D43 0.07452 0.00036 0.00000 0.00862 0.00862 0.08314 D44 2.65918 0.00056 0.00000 0.00820 0.00821 2.66739 D45 -2.37848 -0.00005 0.00000 0.00142 0.00142 -2.37706 D46 0.20618 0.00015 0.00000 0.00100 0.00101 0.20719 D47 -2.92735 -0.00059 0.00000 -0.00711 -0.00709 -2.93444 D48 0.23284 -0.00062 0.00000 -0.00800 -0.00799 0.22485 D49 -0.30917 0.00010 0.00000 0.00449 0.00448 -0.30470 D50 2.85102 0.00007 0.00000 0.00360 0.00358 2.85460 D51 2.23595 0.00037 0.00000 -0.00121 -0.00120 2.23475 D52 -0.88704 0.00035 0.00000 -0.00210 -0.00210 -0.88914 D53 0.12020 0.00010 0.00000 -0.00675 -0.00676 0.11345 D54 3.11798 0.00030 0.00000 0.00729 0.00733 3.12531 D55 -2.45308 -0.00023 0.00000 -0.01508 -0.01511 -2.46819 D56 0.54470 -0.00003 0.00000 -0.00103 -0.00102 0.54368 D57 1.29075 -0.00029 0.00000 -0.00714 -0.00716 1.28359 D58 -1.99466 -0.00009 0.00000 0.00691 0.00693 -1.98773 D59 -0.20295 -0.00037 0.00000 -0.00462 -0.00462 -0.20757 D60 -2.55073 -0.00052 0.00000 -0.00793 -0.00793 -2.55866 D61 2.29029 -0.00040 0.00000 -0.01204 -0.01203 2.27826 D62 -0.05749 -0.00055 0.00000 -0.01535 -0.01535 -0.07284 D63 3.13938 -0.00028 0.00000 -0.00836 -0.00836 3.13102 D64 -0.19637 -0.00015 0.00000 -0.00261 -0.00261 -0.19897 D65 -0.02103 -0.00026 0.00000 -0.00748 -0.00749 -0.02852 D66 2.92641 -0.00013 0.00000 -0.00173 -0.00173 2.92468 D67 -2.81986 0.00009 0.00000 0.00401 0.00401 -2.81585 D68 0.53069 -0.00028 0.00000 -0.01407 -0.01408 0.51661 D69 0.51178 -0.00003 0.00000 -0.00160 -0.00161 0.51018 D70 -2.42085 -0.00040 0.00000 -0.01969 -0.01970 -2.44055 D71 -0.27920 0.00016 0.00000 0.00482 0.00479 -0.27440 D72 2.63893 0.00055 0.00000 0.02407 0.02406 2.66300 D73 2.73173 0.00031 0.00000 0.01199 0.01194 2.74367 D74 -0.26060 -0.00014 0.00000 -0.00357 -0.00355 -0.26414 D75 -0.10239 0.00011 0.00000 -0.00017 -0.00017 -0.10256 D76 3.02536 0.00016 0.00000 0.00295 0.00296 3.02831 D77 1.22455 -0.00014 0.00000 -0.00021 -0.00022 1.22434 D78 -1.93088 -0.00009 0.00000 0.00291 0.00291 -1.92798 D79 -2.71242 0.00004 0.00000 0.00259 0.00259 -2.70983 D80 0.41533 0.00008 0.00000 0.00571 0.00572 0.42104 D81 0.01094 -0.00012 0.00000 -0.00677 -0.00676 0.00417 D82 3.14133 -0.00005 0.00000 -0.00245 -0.00245 3.13888 D83 -3.11908 -0.00010 0.00000 -0.00535 -0.00534 -3.12442 D84 0.01132 -0.00004 0.00000 -0.00103 -0.00103 0.01029 D85 -2.96059 0.00003 0.00000 0.00152 0.00152 -2.95906 D86 0.18185 0.00003 0.00000 0.00156 0.00156 0.18341 D87 0.19267 -0.00004 0.00000 -0.00298 -0.00297 0.18970 D88 -2.94808 -0.00004 0.00000 -0.00294 -0.00294 -2.95102 D89 -3.13159 -0.00002 0.00000 -0.00078 -0.00078 -3.13237 D90 0.02363 -0.00006 0.00000 -0.00263 -0.00263 0.02100 D91 0.00916 -0.00002 0.00000 -0.00081 -0.00081 0.00835 D92 -3.11880 -0.00006 0.00000 -0.00267 -0.00267 -3.12147 D93 3.13327 0.00003 0.00000 0.00119 0.00119 3.13447 D94 -0.00809 0.00004 0.00000 0.00181 0.00181 -0.00628 D95 -0.00750 0.00003 0.00000 0.00123 0.00123 -0.00627 D96 3.13433 0.00004 0.00000 0.00185 0.00185 3.13618 D97 -0.00449 -0.00000 0.00000 -0.00015 -0.00015 -0.00465 D98 -3.13984 -0.00001 0.00000 -0.00058 -0.00058 -3.14041 D99 3.12366 0.00004 0.00000 0.00170 0.00170 3.12536 D100 -0.01168 0.00003 0.00000 0.00128 0.00128 -0.01040 D101 -0.00195 0.00002 0.00000 0.00073 0.00073 -0.00123 D102 -3.13984 0.00000 0.00000 0.00004 0.00004 -3.13980 D103 3.13343 0.00002 0.00000 0.00112 0.00112 3.13455 D104 -0.00446 0.00001 0.00000 0.00044 0.00044 -0.00402 D105 0.00359 -0.00001 0.00000 -0.00031 -0.00031 0.00328 D106 -3.13946 -0.00002 0.00000 -0.00083 -0.00083 -3.14029 D107 3.14147 0.00001 0.00000 0.00038 0.00038 -3.14134 D108 -0.00158 -0.00000 0.00000 -0.00015 -0.00015 -0.00172 D109 0.00120 -0.00002 0.00000 -0.00068 -0.00068 0.00052 D110 -3.14063 -0.00003 0.00000 -0.00131 -0.00130 3.14126 D111 -3.13893 -0.00000 0.00000 -0.00016 -0.00016 -3.13909 D112 0.00243 -0.00002 0.00000 -0.00079 -0.00078 0.00164 Item Value Threshold Converged? Maximum Force 0.004103 0.000002 NO RMS Force 0.000797 0.000001 NO Maximum Displacement 0.127642 0.000006 NO RMS Displacement 0.018161 0.000004 NO Predicted change in Energy=-2.924954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646573 5.291487 7.266804 2 9 0 -1.129724 8.011502 3.892822 3 9 0 3.859528 9.728055 3.915081 4 8 0 3.109442 5.655862 4.842330 5 1 0 3.312651 5.423250 3.914614 6 7 0 5.314706 7.409777 0.948243 7 7 0 4.422242 6.013946 2.468889 8 7 0 4.997032 7.076526 3.084497 9 7 0 2.039992 7.528622 8.458459 10 7 0 -0.450852 9.366937 15.419177 11 6 0 4.633547 6.263334 1.189313 12 6 0 5.522666 7.894280 2.161497 13 6 0 4.951708 7.190580 4.532230 14 6 0 3.539944 6.950880 5.035895 15 6 0 2.425524 8.039758 4.916027 16 6 0 1.063284 7.560789 4.572849 17 6 0 0.102081 8.432749 4.216941 18 6 0 0.332282 9.854939 4.411106 19 6 0 1.616916 10.248896 4.344205 20 6 0 2.648595 9.410425 4.419992 21 6 0 3.072292 7.579643 6.282046 22 6 0 2.291325 6.909267 7.341794 23 6 0 1.009040 5.499980 8.844814 24 6 0 1.313870 6.742537 9.326486 25 6 0 0.935911 7.289719 10.643859 26 6 0 0.392074 6.472725 11.643199 27 6 0 0.031504 7.001282 12.871650 28 6 0 0.217546 8.366618 13.120117 29 6 0 0.766377 9.192488 12.132684 30 6 0 1.121023 8.652992 10.906784 31 6 0 -0.152302 8.918644 14.391869 32 1 0 4.286572 5.595434 0.414174 33 1 0 6.033299 8.811391 2.413927 34 1 0 0.848895 6.501468 4.628834 35 1 0 -0.488717 10.471951 4.770494 36 1 0 3.706369 8.358271 6.693149 37 1 0 0.443977 4.710144 9.317779 38 1 0 0.255964 5.410794 11.471466 39 1 0 -0.387683 6.361503 13.639789 40 1 0 0.910776 10.249243 12.327419 41 1 0 1.546125 9.286039 10.137422 42 1 0 5.331120 8.170176 4.809419 43 1 0 5.591505 6.421091 4.970854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.146850 0.000000 3 F 5.984509 5.276333 0.000000 4 O 2.854965 4.941775 4.243251 0.000000 5 H 3.745711 5.141423 4.339403 0.977783 0.000000 6 N 7.607008 7.110788 4.036594 4.806592 4.093149 7 N 5.589836 6.069773 4.025261 2.735853 1.915786 8 N 5.648330 6.250177 3.002397 2.944701 2.501910 9 N 2.565072 5.579007 5.365678 4.210385 5.167086 10 N 9.352522 11.625615 12.290403 11.760844 12.730734 11 C 6.841227 6.601542 4.475847 4.004554 3.142892 12 C 6.918294 6.874993 3.033779 4.245119 3.750143 13 C 4.691307 6.169811 2.830637 2.417740 2.488255 14 C 3.363836 4.923143 3.011819 1.378358 1.908556 15 C 3.699447 3.699667 2.430763 2.481157 2.938697 16 C 3.570343 2.339843 3.598427 2.808581 3.172065 17 C 4.642698 1.341584 3.985893 4.140826 4.410924 18 C 5.541432 2.409220 3.564212 5.052804 5.363672 19 C 5.754856 3.571233 2.341951 4.855072 5.132925 20 C 5.106275 4.063322 1.349883 3.806245 4.073566 21 C 2.870206 4.853024 3.292102 2.403143 3.211314 22 C 1.743142 4.981357 4.706080 2.913359 3.872585 23 C 1.714653 5.950149 7.092543 4.522816 5.442369 24 C 2.541363 6.091480 6.684085 4.951020 5.918108 25 C 3.987791 7.096782 7.731072 6.407142 7.376675 26 C 4.703395 8.046865 9.074371 7.369068 8.328396 27 C 6.078334 9.109793 10.114800 8.703668 9.668743 28 C 6.764601 9.331892 9.992508 9.177854 10.148121 29 C 6.298361 8.537286 8.796784 8.434865 9.392941 30 C 4.982507 7.394121 7.585451 7.050829 8.007802 31 C 8.195046 10.583395 11.247800 10.605584 11.575688 32 H 7.349865 6.875656 5.432980 4.582342 3.637479 33 H 7.428560 7.357708 2.796251 4.939985 4.597117 34 H 3.009856 2.595545 4.470371 2.422954 2.782581 35 H 6.134186 2.689797 4.493590 6.012207 6.377485 36 H 3.738583 5.599096 3.101197 3.329395 4.060741 37 H 2.447590 6.542603 8.126165 5.294217 6.158896 38 H 4.430261 8.131400 9.419308 7.221346 8.151657 39 H 6.774812 9.913450 11.132943 9.493319 10.447575 40 H 7.122540 8.961783 8.929401 9.053168 9.991722 41 H 4.920060 6.912282 6.653175 6.607583 7.534261 42 H 5.282185 6.527468 2.322155 3.355400 3.524272 43 H 4.702114 6.990456 3.879485 2.600525 2.702684 6 7 8 9 10 6 N 0.000000 7 N 2.248822 0.000000 8 N 2.185304 1.355888 0.000000 9 N 8.193975 6.621504 6.150443 0.000000 10 N 15.699684 14.237259 13.677344 7.618090 0.000000 11 C 1.355147 1.320666 2.094068 7.820995 15.426357 12 C 1.322867 2.200245 1.340500 7.205169 14.615666 13 C 3.608986 2.433553 1.452927 4.899759 12.347056 14 C 4.479873 2.871552 2.438616 3.781216 11.383160 15 C 4.948491 3.752237 3.300754 3.599822 10.970464 16 C 5.588842 4.254640 4.233683 4.006615 11.099442 17 C 6.237173 5.250722 5.204067 4.750097 11.254711 18 C 6.541773 5.937441 5.589218 4.970824 11.046677 19 C 5.767739 5.414929 4.803746 4.950351 11.300819 20 C 4.812877 4.299849 3.570124 4.496755 11.427621 21 C 5.788500 4.337504 3.765909 2.409361 9.954603 22 C 7.090052 5.393293 5.047119 1.301426 8.877150 23 C 9.194668 7.250278 7.181283 2.308142 7.765751 24 C 9.308429 7.564354 7.255319 1.377916 6.864590 25 C 10.639231 8.978432 8.583829 2.460090 5.389026 26 C 11.810692 10.030986 9.737638 3.738063 4.831666 27 C 13.047863 11.334498 10.974994 4.877331 3.509827 28 C 13.230688 11.690303 11.190241 5.074898 2.594816 29 C 12.204798 10.810061 10.210065 4.229713 3.509004 30 C 10.876815 9.437196 8.871125 2.846577 4.831377 31 C 14.590954 13.096609 12.560482 6.476393 1.159939 32 H 2.152703 2.101288 3.135126 8.572915 16.180777 33 H 2.151541 3.228657 2.129147 7.357199 14.542674 34 H 5.857922 4.203790 4.463486 4.140023 11.239740 35 H 7.593829 7.020592 6.668204 5.353377 10.705930 36 H 6.040723 4.883923 4.041170 2.565434 9.718202 37 H 10.052918 8.027066 8.073654 3.351046 7.727450 38 H 11.845887 9.938212 9.777200 4.092207 5.633389 39 H 13.953188 12.167382 11.870999 5.839687 3.493257 40 H 12.527683 11.289763 10.592225 4.862691 3.491627 41 H 10.107600 8.819583 8.156866 2.480189 5.647247 42 H 3.935373 3.309602 2.069551 4.955664 12.142092 43 H 4.151568 2.791554 2.083588 5.099339 12.423990 11 12 13 14 15 11 C 0.000000 12 C 2.096583 0.000000 13 C 3.483691 2.538023 0.000000 14 C 4.057693 3.617092 1.517963 0.000000 15 C 4.681821 4.147396 2.692584 1.562676 0.000000 16 C 5.087089 5.080543 3.906218 2.592343 1.484210 17 C 5.865755 5.822159 5.016101 3.832169 2.457956 18 C 6.463781 5.987070 5.334095 4.371844 2.816290 19 C 5.910847 5.056017 4.528739 3.879868 2.420974 20 C 4.927627 3.957244 3.200725 2.687602 1.474632 21 C 5.486904 4.804400 2.597196 1.472051 1.579881 22 C 6.614851 6.184440 3.879487 2.622585 2.679620 23 C 8.504496 8.412622 6.082856 4.797755 4.887971 24 C 8.801333 8.389132 6.034856 4.838180 4.729768 25 C 10.203647 9.662002 7.313580 6.192339 5.965699 26 C 11.283513 10.874119 8.477703 7.334452 7.200371 27 C 12.577772 12.068872 9.684531 8.585496 8.372675 28 C 12.894531 12.184365 9.876596 8.854224 8.502299 29 C 11.970477 11.123498 8.904579 7.942412 7.494110 30 C 10.605542 9.819885 7.579428 6.573865 6.161732 31 C 14.292043 13.521708 11.236085 10.248855 9.859473 32 H 1.080428 3.140981 4.466015 4.873909 5.450221 33 H 3.154612 1.079611 2.878207 4.068542 4.457799 34 H 5.119629 5.465511 4.161404 2.758517 2.221391 35 H 7.534913 7.041873 6.357860 5.357097 3.798624 36 H 5.961596 4.904089 2.753895 2.180582 2.213634 37 H 9.275605 9.335105 7.026641 5.739377 5.864152 38 H 11.207708 10.980955 8.565667 7.387352 7.388655 39 H 13.425228 13.001262 10.589811 9.476319 9.318513 40 H 12.401770 11.408828 9.297823 8.423660 7.880673 41 H 9.936678 9.020269 6.885283 5.954315 5.439625 42 H 4.150641 2.669138 1.086460 2.178597 2.910474 43 H 3.904180 3.172934 1.092632 2.119860 3.556195 16 17 18 19 20 16 C 0.000000 17 C 1.345696 0.000000 18 C 2.413224 1.453725 0.000000 19 C 2.754034 2.368398 1.345348 0.000000 20 C 2.440846 2.735290 2.358596 1.331592 0.000000 21 C 2.637769 3.716800 4.023065 3.605310 2.645474 22 C 3.098326 4.108345 4.593884 4.538005 3.862689 23 C 4.743370 5.553459 6.251515 6.570935 6.128521 24 C 4.830051 5.516584 5.900129 6.099960 5.742195 25 C 6.078394 6.580810 6.766974 6.993292 6.794645 26 C 7.185002 7.686032 7.984116 8.308731 8.117677 27 C 8.381391 8.772574 8.933903 9.261632 9.169714 28 C 8.626727 8.904170 8.836013 9.083932 9.093498 29 C 7.739620 7.979817 7.762091 7.905683 7.942032 30 C 6.427672 6.770579 6.652865 6.772020 6.707134 31 C 9.986720 10.189699 10.036289 10.288598 10.369436 32 H 5.616652 6.326244 7.053741 6.650332 5.769203 33 H 5.561115 6.210763 6.130197 5.029596 3.979870 34 H 1.082247 2.111216 3.400010 3.835894 3.427035 35 H 3.304942 2.194039 1.088073 2.159900 3.330528 36 H 3.481027 4.373562 4.339608 3.668489 2.719037 37 H 5.569927 6.324020 7.110333 7.535913 7.137318 38 H 7.270844 7.860282 8.342958 8.721082 8.452516 39 H 9.260292 9.660227 9.893990 10.273175 10.174457 40 H 8.208801 8.350658 7.947210 8.014384 8.139474 41 H 5.845862 6.153491 5.881135 5.873114 5.824081 42 H 4.317608 5.269043 5.290128 4.281683 2.980908 43 H 4.686373 5.894821 6.305874 5.553569 4.230873 21 22 23 24 25 21 C 0.000000 22 C 1.477288 0.000000 23 C 3.892272 2.426811 0.000000 24 C 3.614057 2.218607 1.367068 0.000000 25 C 4.865551 3.589641 2.538715 1.475715 0.000000 26 C 6.095145 4.722267 3.026192 2.507920 1.400684 27 C 7.280368 5.974492 4.407368 3.778835 2.421611 28 C 7.451719 6.309789 5.207907 4.269801 2.794211 29 C 6.492186 5.521883 4.950111 3.765204 2.421957 30 C 5.133003 4.137551 3.769050 2.486839 1.400681 31 C 8.829505 7.727384 6.618595 5.704666 4.229088 32 H 6.312170 7.327967 9.045829 9.464783 10.896972 33 H 5.024651 6.473355 8.807095 8.621870 9.799522 34 H 2.973057 3.099526 4.336255 4.726759 6.067078 35 H 4.830220 5.199321 6.600292 6.157509 6.830269 36 H 1.085044 2.126665 4.480521 3.907571 4.942201 37 H 4.935356 3.486166 1.080201 2.210748 2.941885 38 H 6.290126 4.841726 2.733931 2.737452 2.162781 39 H 8.221415 6.865994 5.068022 4.652425 3.404274 40 H 6.953089 6.157744 5.890135 4.633042 3.404965 41 H 4.483848 3.744316 4.036526 2.679732 2.148054 42 H 2.760373 4.152489 6.488045 6.211308 7.357565 43 H 3.067230 4.092781 6.070831 6.113347 7.389997 26 27 28 29 30 26 C 0.000000 27 C 1.385090 0.000000 28 C 2.408024 1.400175 0.000000 29 C 2.788693 2.426415 1.399392 0.000000 30 C 2.413967 2.788529 2.407721 1.385519 0.000000 31 C 3.719416 2.453799 1.434878 2.454155 3.719912 32 H 11.917540 13.238985 13.626350 12.753590 11.378235 33 H 11.066717 12.192703 12.191936 11.060739 9.812450 34 H 7.029284 8.298310 8.716609 7.972213 6.641970 35 H 8.000229 8.828640 8.639874 7.577211 6.599539 36 H 6.248426 7.315731 7.312856 6.239232 4.952332 37 H 2.918383 4.248463 5.280042 5.302739 4.304575 38 H 1.084305 2.130856 3.384734 3.872847 3.402799 39 H 2.146338 1.084008 2.157974 3.408474 3.872523 40 H 3.872892 3.408600 2.157130 1.084206 2.147191 41 H 3.393219 3.871717 3.392186 2.144255 1.083226 42 H 8.600933 9.718632 9.759863 8.689776 7.425354 43 H 8.459133 9.678471 9.953642 9.069416 7.758985 31 32 33 34 35 31 C 0.000000 32 H 15.037397 0.000000 33 H 13.481256 4.170425 0.000000 34 H 10.107522 5.513790 6.092586 0.000000 35 H 9.751758 8.096996 7.130748 4.192137 0.000000 36 H 8.629812 6.884434 4.892000 3.984253 5.075726 37 H 6.619170 9.737734 9.783860 5.035773 7.399063 38 H 4.582625 11.770455 11.268571 6.954334 8.430474 39 H 2.675818 14.048218 13.162483 9.096485 9.776011 40 H 2.676300 13.227976 11.251000 8.562585 7.688647 41 H 4.595645 10.755100 8.944965 6.211643 5.860962 42 H 11.065779 5.199861 2.577323 4.786182 6.258609 43 H 11.313028 4.811226 3.527973 4.755606 7.308810 36 37 38 39 40 36 H 0.000000 37 H 5.553442 0.000000 38 H 6.589782 2.272581 0.000000 39 H 8.306874 4.700895 2.453519 0.000000 40 H 6.567809 6.321190 4.957018 4.303816 0.000000 41 H 4.170183 4.777589 4.296710 4.955714 2.475382 42 H 2.494721 7.495418 8.817838 10.674804 8.965617 43 H 3.205105 6.951269 8.470340 10.531129 9.522763 41 42 43 41 H 0.000000 42 H 6.630155 0.000000 43 H 7.160059 1.775714 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3231481 0.0641095 0.0618304 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.3167374866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.2826526151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.016108 -0.007362 0.005705 Rot= 1.000000 0.000167 -0.000129 -0.000772 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 933 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3166 492. Error on total polarization charges = 0.00998 SCF Done: E(RwB97XD) = -1754.31472905 A.U. after 12 cycles NFock= 12 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 0.000587395 -0.000516377 0.000142625 2 9 -0.000772944 -0.000447772 0.000025308 3 9 -0.000310094 -0.001004876 0.000327945 4 8 0.000201155 0.000165747 0.000811423 5 1 -0.000098384 0.000255268 -0.000179905 6 7 0.000569421 0.000503203 -0.001729257 7 7 -0.000560003 0.000148137 0.000963356 8 7 0.000119323 -0.000987722 -0.001566444 9 7 -0.000011932 0.000104659 0.000683990 10 7 -0.000049783 -0.000016008 0.000146750 11 6 0.001032494 0.001382090 0.001442386 12 6 -0.001082624 -0.000805211 0.000285429 13 6 -0.000769723 0.000107321 -0.000226111 14 6 0.000480352 -0.001552579 0.000542246 15 6 -0.000621722 0.002658655 -0.001340336 16 6 0.000196261 -0.000600048 0.000019079 17 6 0.001011137 0.001375011 0.000450932 18 6 -0.000917238 -0.002258642 -0.000414586 19 6 0.000366766 0.003739730 0.000012952 20 6 0.000953984 -0.002762230 0.000426784 21 6 0.000214633 -0.000925191 0.000481802 22 6 -0.000831725 -0.000303204 -0.000175637 23 6 -0.000247119 0.000386575 -0.000446459 24 6 0.000530186 0.000279776 -0.000077766 25 6 0.000025991 0.000391604 0.000008221 26 6 0.000102889 -0.000046451 -0.000266616 27 6 -0.000062675 0.000346356 0.000350493 28 6 0.000005078 -0.000354031 -0.000199837 29 6 -0.000155731 0.000226782 0.000458176 30 6 0.000013671 -0.000691388 -0.000314181 31 6 0.000036287 0.000167095 -0.000029957 32 1 0.000066911 0.000146172 0.000130014 33 1 -0.000040510 0.000008088 -0.000072463 34 1 -0.000015864 0.000121488 -0.000122848 35 1 0.000005010 0.000076454 -0.000140655 36 1 0.000006289 0.000098168 -0.000221900 37 1 0.000027793 -0.000013602 -0.000229958 38 1 -0.000003659 0.000056987 0.000037578 39 1 0.000022656 0.000044873 -0.000027767 40 1 -0.000011086 -0.000093972 -0.000016955 41 1 0.000009103 0.000032849 -0.000041829 42 1 -0.000165345 0.000415405 -0.000109529 43 1 0.000143375 0.000140812 0.000203509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003739730 RMS 0.000733090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002233187 RMS 0.000482375 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.92D-04 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 5.0454D-01 2.8331D-01 Trust test= 7.68D-01 RLast= 9.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00515 0.00994 0.01068 0.01089 0.01213 Eigenvalues --- 0.01433 0.01563 0.01612 0.01612 0.01643 Eigenvalues --- 0.01713 0.01766 0.01787 0.01867 0.01973 Eigenvalues --- 0.02023 0.02098 0.02101 0.02105 0.02152 Eigenvalues --- 0.02158 0.02175 0.02187 0.02188 0.02212 Eigenvalues --- 0.02213 0.02217 0.02287 0.02382 0.02473 Eigenvalues --- 0.02496 0.02523 0.02534 0.02553 0.02596 Eigenvalues --- 0.02709 0.02837 0.04538 0.04565 0.05097 Eigenvalues --- 0.05627 0.09120 0.09167 0.11241 0.12599 Eigenvalues --- 0.14399 0.15753 0.15877 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16081 0.17728 0.19400 0.20517 0.21260 Eigenvalues --- 0.22010 0.22130 0.22644 0.22952 0.23289 Eigenvalues --- 0.23454 0.23806 0.23949 0.24155 0.24501 Eigenvalues --- 0.24632 0.24916 0.24973 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30096 0.30468 0.30534 Eigenvalues --- 0.31208 0.32625 0.33324 0.34084 0.34737 Eigenvalues --- 0.34906 0.34991 0.35074 0.35218 0.35318 Eigenvalues --- 0.35399 0.35420 0.35471 0.35585 0.35723 Eigenvalues --- 0.35900 0.35953 0.35966 0.36775 0.37932 Eigenvalues --- 0.40247 0.41923 0.42537 0.45710 0.45967 Eigenvalues --- 0.46750 0.46791 0.47939 0.48312 0.49303 Eigenvalues --- 0.49738 0.50087 0.51595 0.52348 0.54092 Eigenvalues --- 0.54806 0.55297 0.56857 0.58025 0.60506 Eigenvalues --- 0.62313 0.64178 1.28141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.33151303D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21045 -0.21045 Iteration 1 RMS(Cart)= 0.02230569 RMS(Int)= 0.00009417 Iteration 2 RMS(Cart)= 0.00024436 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29406 -0.00012 -0.00005 -0.00029 -0.00034 3.29372 R2 3.24022 -0.00012 -0.00047 -0.00067 -0.00114 3.23908 R3 2.53523 0.00084 0.00096 0.00190 0.00287 2.53809 R4 2.55091 -0.00064 -0.00086 -0.00158 -0.00243 2.54847 R5 1.84774 0.00009 -0.00121 -0.00073 -0.00194 1.84580 R6 2.60472 -0.00051 -0.00004 -0.00088 -0.00092 2.60380 R7 2.56086 -0.00023 0.00078 0.00027 0.00105 2.56191 R8 2.49986 -0.00028 0.00145 0.00070 0.00215 2.50200 R9 2.56226 -0.00155 0.00027 -0.00220 -0.00193 2.56033 R10 2.49570 0.00029 -0.00030 0.00018 -0.00012 2.49557 R11 2.53318 -0.00004 -0.00102 -0.00082 -0.00184 2.53133 R12 2.74563 0.00052 0.00042 0.00143 0.00185 2.74749 R13 2.45934 0.00035 0.00040 0.00074 0.00115 2.46049 R14 2.60388 -0.00060 0.00075 -0.00046 0.00029 2.60418 R15 2.19197 0.00014 0.00025 0.00027 0.00052 2.19249 R16 2.04171 -0.00020 -0.00006 -0.00051 -0.00058 2.04114 R17 2.04017 -0.00003 -0.00020 -0.00022 -0.00042 2.03975 R18 2.86853 -0.00025 -0.00004 -0.00071 -0.00075 2.86779 R19 2.05311 0.00029 -0.00047 0.00033 -0.00013 2.05298 R20 2.06477 0.00007 -0.00069 -0.00034 -0.00103 2.06375 R21 2.95303 -0.00035 0.00152 0.00131 0.00282 2.95585 R22 2.78177 -0.00003 -0.00090 -0.00123 -0.00213 2.77965 R23 2.80475 -0.00050 -0.00078 -0.00215 -0.00293 2.80182 R24 2.78665 -0.00179 -0.00052 -0.00480 -0.00532 2.78133 R25 2.98554 0.00095 0.00044 0.00270 0.00315 2.98869 R26 2.54300 -0.00003 -0.00001 -0.00010 -0.00012 2.54287 R27 2.04515 -0.00012 -0.00008 -0.00034 -0.00042 2.04473 R28 2.74714 -0.00054 -0.00056 -0.00129 -0.00185 2.74529 R29 2.54234 0.00150 0.00093 0.00305 0.00399 2.54632 R30 2.05616 -0.00001 -0.00015 -0.00013 -0.00028 2.05588 R31 2.51634 0.00186 0.00102 0.00333 0.00436 2.52071 R32 2.79167 -0.00000 0.00008 0.00006 0.00013 2.79180 R33 2.05044 -0.00001 -0.00036 -0.00028 -0.00064 2.04980 R34 2.58338 0.00025 -0.00007 0.00032 0.00026 2.58364 R35 2.04128 -0.00011 -0.00019 -0.00038 -0.00057 2.04071 R36 2.78870 0.00014 0.00007 0.00037 0.00043 2.78913 R37 2.64691 0.00001 0.00042 0.00032 0.00074 2.64765 R38 2.64690 -0.00043 0.00053 -0.00040 0.00014 2.64704 R39 2.61744 0.00036 -0.00024 0.00045 0.00021 2.61765 R40 2.04904 -0.00006 -0.00043 -0.00045 -0.00088 2.04816 R41 2.64595 -0.00029 0.00046 -0.00018 0.00028 2.64623 R42 2.04848 -0.00006 -0.00029 -0.00034 -0.00063 2.04785 R43 2.64447 -0.00014 0.00031 -0.00003 0.00028 2.64475 R44 2.71153 0.00017 -0.00048 -0.00001 -0.00048 2.71104 R45 2.61825 0.00042 -0.00029 0.00051 0.00022 2.61847 R46 2.04885 -0.00010 -0.00024 -0.00040 -0.00064 2.04821 R47 2.04700 0.00005 -0.00029 -0.00009 -0.00037 2.04663 A1 1.55588 -0.00044 0.00107 -0.00064 0.00040 1.55628 A2 1.86695 -0.00040 0.00013 -0.00197 -0.00184 1.86511 A3 1.79847 -0.00172 0.00140 -0.00465 -0.00325 1.79522 A4 1.79680 -0.00102 0.00125 -0.00283 -0.00158 1.79522 A5 1.90888 0.00036 0.00042 0.00116 0.00158 1.91046 A6 2.09520 0.00045 0.00025 0.00178 0.00203 2.09723 A7 2.27895 -0.00081 -0.00067 -0.00302 -0.00368 2.27527 A8 1.95066 -0.00021 -0.00012 -0.00079 -0.00093 1.94973 A9 1.99603 0.00155 -0.00191 0.00431 0.00239 1.99842 A10 2.16129 -0.00080 0.00131 -0.00201 -0.00070 2.16059 A11 2.12586 -0.00075 0.00060 -0.00229 -0.00169 2.12417 A12 1.92455 0.00083 -0.00117 0.00206 0.00087 1.92543 A13 2.21420 -0.00048 0.00122 -0.00090 0.00030 2.21450 A14 2.14443 -0.00035 -0.00004 -0.00113 -0.00118 2.14325 A15 1.92542 0.00093 -0.00126 0.00268 0.00141 1.92683 A16 1.89031 -0.00055 0.00106 -0.00455 -0.00349 1.88682 A17 1.90335 0.00004 0.00024 0.00440 0.00463 1.90797 A18 1.96331 -0.00049 0.00115 -0.00397 -0.00282 1.96049 A19 1.87568 -0.00006 -0.00047 0.00242 0.00194 1.87762 A20 1.90506 0.00015 -0.00076 -0.00066 -0.00141 1.90365 A21 1.97387 0.00095 0.00053 0.00502 0.00552 1.97939 A22 2.00552 0.00067 -0.00252 0.00209 -0.00042 2.00510 A23 2.00531 -0.00028 0.00079 -0.00015 0.00062 2.00593 A24 2.12677 -0.00175 0.00133 -0.01052 -0.00919 2.11758 A25 2.10470 -0.00045 -0.00044 0.00018 -0.00027 2.10443 A26 2.03467 0.00050 -0.00047 0.00291 0.00243 2.03710 A27 2.17196 -0.00098 0.00186 -0.00773 -0.00587 2.16609 A28 1.94016 0.00044 -0.00030 0.00181 0.00149 1.94165 A29 2.07336 0.00000 -0.00088 0.00078 -0.00011 2.07325 A30 2.09396 -0.00018 0.00031 0.00203 0.00234 2.09630 A31 2.10323 -0.00043 0.00034 -0.00218 -0.00184 2.10138 A32 2.07799 0.00029 -0.00052 0.00121 0.00069 2.07868 A33 2.10183 0.00014 0.00019 0.00099 0.00117 2.10300 A34 2.11329 -0.00049 -0.00005 -0.00171 -0.00176 2.11153 A35 2.07698 -0.00001 -0.00002 -0.00007 -0.00010 2.07688 A36 2.07770 0.00052 0.00027 0.00197 0.00224 2.07995 A37 2.01644 0.00066 0.00035 0.00370 0.00403 2.02047 A38 2.07077 -0.00026 0.00012 -0.00125 -0.00115 2.06962 A39 2.17835 -0.00039 0.00027 -0.00174 -0.00150 2.17686 A40 2.15626 -0.00223 -0.00140 -0.00754 -0.00892 2.14735 A41 2.07172 -0.00174 0.00078 -0.00530 -0.00453 2.06718 A42 2.12418 0.00053 -0.00148 0.00047 -0.00102 2.12316 A43 2.07971 0.00121 0.00109 0.00457 0.00566 2.08536 A44 2.19123 0.00071 -0.00012 0.00056 0.00045 2.19168 A45 2.02818 -0.00071 -0.00098 -0.00056 -0.00154 2.02664 A46 2.13648 0.00103 -0.00147 0.00034 -0.00112 2.13536 A47 1.93675 -0.00099 0.00067 -0.00290 -0.00223 1.93452 A48 1.94204 0.00007 0.00094 0.00119 0.00212 1.94416 A49 1.99014 0.00040 -0.00075 0.00083 0.00006 1.99020 A50 2.19670 -0.00008 -0.00008 -0.00038 -0.00047 2.19623 A51 2.09630 -0.00032 0.00084 -0.00051 0.00033 2.09664 A52 1.93037 0.00039 -0.00085 0.00069 -0.00018 1.93018 A53 2.10429 -0.00039 0.00003 -0.00161 -0.00158 2.10271 A54 2.24845 0.00001 0.00081 0.00102 0.00183 2.25028 A55 1.99772 -0.00014 0.00066 -0.00012 0.00052 1.99824 A56 2.07807 -0.00011 0.00042 -0.00001 0.00042 2.07849 A57 2.20737 0.00025 -0.00108 0.00011 -0.00096 2.20641 A58 2.11774 0.00023 -0.00090 0.00012 -0.00078 2.11696 A59 2.08818 -0.00010 0.00037 -0.00004 0.00033 2.08851 A60 2.07726 -0.00013 0.00052 -0.00007 0.00045 2.07771 A61 2.10746 0.00005 -0.00032 -0.00003 -0.00036 2.10710 A62 2.10248 0.00000 0.00057 0.00047 0.00104 2.10352 A63 2.07319 -0.00006 -0.00024 -0.00044 -0.00067 2.07251 A64 2.08852 0.00002 -0.00056 -0.00033 -0.00089 2.08763 A65 2.09893 0.00001 -0.00055 -0.00035 -0.00090 2.09802 A66 2.09572 -0.00003 0.00111 0.00068 0.00179 2.09752 A67 2.09714 -0.00005 0.00121 0.00070 0.00192 2.09906 A68 2.09229 0.00008 -0.00047 -0.00007 -0.00054 2.09175 A69 2.09375 -0.00003 -0.00074 -0.00063 -0.00138 2.09237 A70 2.08853 0.00000 -0.00094 -0.00071 -0.00166 2.08688 A71 2.09522 0.00000 0.00118 0.00088 0.00206 2.09728 A72 2.09943 -0.00000 -0.00024 -0.00016 -0.00040 2.09902 A73 2.10743 0.00011 0.00009 0.00045 0.00054 2.10797 A74 2.07984 -0.00006 0.00089 0.00045 0.00134 2.08119 A75 2.09592 -0.00006 -0.00098 -0.00091 -0.00189 2.09403 A76 3.14350 -0.00016 0.00058 -0.00760 -0.00702 3.13647 A77 3.14132 0.00002 -0.00008 0.00083 0.00074 3.14207 D1 0.00123 0.00034 -0.00205 0.01393 0.01188 0.01311 D2 3.13267 0.00019 -0.00142 0.00649 0.00507 3.13774 D3 -0.00297 -0.00032 0.00187 -0.01338 -0.01150 -0.01447 D4 3.12686 -0.00013 0.00161 -0.00525 -0.00365 3.12321 D5 -0.84341 0.00018 0.00001 -0.00059 -0.00057 -0.84398 D6 1.70758 -0.00063 -0.00047 -0.00940 -0.00987 1.69771 D7 2.92856 0.00004 -0.00100 -0.00758 -0.00859 2.91997 D8 -0.00820 0.00003 0.00009 0.00147 0.00156 -0.00664 D9 3.13604 -0.00008 0.00050 -0.00275 -0.00224 3.13380 D10 0.00403 0.00012 -0.00097 0.00388 0.00291 0.00694 D11 -3.13438 -0.00002 -0.00242 -0.00224 -0.00468 -3.13906 D12 -0.00572 0.00025 -0.00137 0.00811 0.00674 0.00102 D13 3.11891 0.00013 -0.00092 0.00363 0.00268 3.12160 D14 0.00874 -0.00017 0.00079 -0.00595 -0.00515 0.00358 D15 -3.13545 -0.00006 0.00038 -0.00183 -0.00144 -3.13689 D16 0.00103 -0.00024 0.00153 -0.00784 -0.00631 -0.00528 D17 3.13959 -0.00010 0.00292 -0.00200 0.00091 3.14051 D18 -3.12124 -0.00013 0.00101 -0.00280 -0.00180 -3.12303 D19 0.01733 0.00001 0.00240 0.00304 0.00543 0.02276 D20 -0.84099 -0.00026 0.00436 -0.00164 0.00272 -0.83827 D21 -2.99671 0.00011 0.00303 0.00460 0.00763 -2.98908 D22 1.21518 0.00023 0.00320 0.00552 0.00872 1.22390 D23 2.27954 -0.00039 0.00493 -0.00715 -0.00222 2.27732 D24 0.12382 -0.00001 0.00360 -0.00091 0.00269 0.12651 D25 -1.94748 0.00011 0.00377 0.00001 0.00378 -1.94369 D26 0.00087 -0.00026 0.00163 -0.01032 -0.00869 -0.00782 D27 -3.13121 -0.00012 0.00104 -0.00335 -0.00231 -3.13351 D28 -0.00329 0.00000 -0.00012 -0.00040 -0.00052 -0.00381 D29 -3.13855 0.00009 -0.00095 0.00417 0.00322 -3.13533 D30 1.16548 0.00034 0.00005 0.01451 0.01455 1.18003 D31 -1.33931 0.00021 0.00204 0.01868 0.02071 -1.31860 D32 -2.64628 0.00060 0.00164 0.02196 0.02361 -2.62267 D33 -3.00496 -0.00004 0.00131 0.00787 0.00917 -2.99579 D34 0.77343 -0.00017 0.00329 0.01204 0.01533 0.78877 D35 -0.53354 0.00022 0.00290 0.01532 0.01823 -0.51531 D36 -0.90764 -0.00019 0.00075 0.00626 0.00700 -0.90064 D37 2.87075 -0.00033 0.00274 0.01043 0.01316 2.88392 D38 1.56378 0.00007 0.00234 0.01371 0.01606 1.57984 D39 -0.03046 -0.00014 0.00299 0.00032 0.00330 -0.02716 D40 -2.58506 -0.00025 0.00104 0.00535 0.00638 -2.57868 D41 2.46379 0.00008 0.00200 -0.00305 -0.00103 2.46276 D42 -0.09081 -0.00003 0.00006 0.00198 0.00204 -0.08876 D43 0.08314 -0.00017 0.00181 -0.00252 -0.00071 0.08243 D44 2.66739 -0.00005 0.00173 0.00032 0.00205 2.66944 D45 -2.37706 -0.00087 0.00030 -0.01193 -0.01163 -2.38869 D46 0.20719 -0.00075 0.00021 -0.00909 -0.00888 0.19832 D47 -2.93444 0.00029 -0.00149 0.00724 0.00575 -2.92869 D48 0.22485 0.00023 -0.00168 0.00637 0.00469 0.22954 D49 -0.30470 -0.00009 0.00094 -0.00038 0.00056 -0.30414 D50 2.85460 -0.00015 0.00075 -0.00126 -0.00051 2.85409 D51 2.23475 0.00025 -0.00025 0.00735 0.00710 2.24185 D52 -0.88914 0.00019 -0.00044 0.00647 0.00604 -0.88310 D53 0.11345 0.00028 -0.00142 -0.00184 -0.00326 0.11019 D54 3.12531 0.00030 0.00154 -0.00403 -0.00246 3.12284 D55 -2.46819 0.00013 -0.00318 0.00242 -0.00076 -2.46895 D56 0.54368 0.00015 -0.00022 0.00024 0.00003 0.54371 D57 1.28359 -0.00029 -0.00151 -0.00492 -0.00644 1.27715 D58 -1.98773 -0.00027 0.00146 -0.00710 -0.00565 -1.99338 D59 -0.20757 0.00017 -0.00097 0.00215 0.00118 -0.20639 D60 -2.55866 0.00013 -0.00167 0.00346 0.00179 -2.55686 D61 2.27826 0.00077 -0.00253 0.01044 0.00791 2.28617 D62 -0.07284 0.00072 -0.00323 0.01175 0.00852 -0.06431 D63 3.13102 0.00010 -0.00176 0.00247 0.00070 3.13172 D64 -0.19897 0.00021 -0.00055 0.00363 0.00308 -0.19589 D65 -0.02852 0.00016 -0.00158 0.00335 0.00178 -0.02674 D66 2.92468 0.00027 -0.00036 0.00452 0.00416 2.92883 D67 -2.81585 -0.00010 0.00084 -0.00379 -0.00295 -2.81880 D68 0.51661 -0.00009 -0.00296 -0.00739 -0.01036 0.50624 D69 0.51018 -0.00015 -0.00034 -0.00475 -0.00509 0.50508 D70 -2.44055 -0.00014 -0.00415 -0.00835 -0.01251 -2.45306 D71 -0.27440 0.00009 0.00101 0.00401 0.00500 -0.26941 D72 2.66300 0.00010 0.00506 0.00798 0.01302 2.67602 D73 2.74367 -0.00012 0.00251 -0.00403 -0.00152 2.74215 D74 -0.26414 0.00003 -0.00075 -0.00135 -0.00209 -0.26624 D75 -0.10256 -0.00001 -0.00004 0.01281 0.01278 -0.08978 D76 3.02831 -0.00016 0.00062 0.00497 0.00559 3.03391 D77 1.22434 0.00046 -0.00005 0.01347 0.01343 1.23776 D78 -1.92798 0.00031 0.00061 0.00563 0.00624 -1.92174 D79 -2.70983 0.00009 0.00055 0.01056 0.01110 -2.69873 D80 0.42104 -0.00006 0.00120 0.00271 0.00391 0.42495 D81 0.00417 0.00025 -0.00142 0.01085 0.00943 0.01360 D82 3.13888 0.00016 -0.00052 0.00589 0.00537 -3.13893 D83 -3.12442 0.00004 -0.00112 0.00189 0.00076 -3.12366 D84 0.01029 -0.00006 -0.00022 -0.00308 -0.00330 0.00699 D85 -2.95906 -0.00004 0.00032 -0.00202 -0.00170 -2.96077 D86 0.18341 -0.00005 0.00033 -0.00239 -0.00206 0.18135 D87 0.18970 0.00006 -0.00063 0.00315 0.00252 0.19222 D88 -2.95102 0.00005 -0.00062 0.00278 0.00216 -2.94886 D89 -3.13237 -0.00001 -0.00016 -0.00050 -0.00066 -3.13303 D90 0.02100 -0.00000 -0.00055 -0.00064 -0.00119 0.01981 D91 0.00835 -0.00000 -0.00017 -0.00013 -0.00030 0.00805 D92 -3.12147 0.00000 -0.00056 -0.00028 -0.00084 -3.12231 D93 3.13447 0.00000 0.00025 0.00035 0.00060 3.13507 D94 -0.00628 0.00001 0.00038 0.00072 0.00111 -0.00517 D95 -0.00627 -0.00000 0.00026 -0.00001 0.00025 -0.00602 D96 3.13618 0.00000 0.00039 0.00037 0.00076 3.13693 D97 -0.00465 0.00000 -0.00003 0.00007 0.00003 -0.00461 D98 -3.14041 0.00001 -0.00012 0.00010 -0.00002 -3.14043 D99 3.12536 -0.00000 0.00036 0.00021 0.00057 3.12593 D100 -0.01040 0.00000 0.00027 0.00025 0.00052 -0.00989 D101 -0.00123 0.00000 0.00015 0.00014 0.00030 -0.00093 D102 -3.13980 0.00001 0.00001 0.00026 0.00027 -3.13953 D103 3.13455 -0.00000 0.00024 0.00011 0.00034 3.13489 D104 -0.00402 0.00000 0.00009 0.00022 0.00031 -0.00371 D105 0.00328 -0.00001 -0.00007 -0.00029 -0.00035 0.00293 D106 -3.14029 0.00000 -0.00018 -0.00004 -0.00022 -3.14051 D107 -3.14134 -0.00001 0.00008 -0.00040 -0.00032 3.14153 D108 -0.00172 -0.00000 -0.00003 -0.00016 -0.00019 -0.00191 D109 0.00052 0.00001 -0.00014 0.00022 0.00008 0.00060 D110 3.14126 0.00000 -0.00027 -0.00016 -0.00043 3.14082 D111 -3.13909 0.00000 -0.00003 -0.00002 -0.00006 -3.13915 D112 0.00164 -0.00001 -0.00017 -0.00040 -0.00057 0.00107 Item Value Threshold Converged? Maximum Force 0.002233 0.000002 NO RMS Force 0.000482 0.000001 NO Maximum Displacement 0.119086 0.000006 NO RMS Displacement 0.022310 0.000004 NO Predicted change in Energy=-1.173405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.667656 5.273815 7.286420 2 9 0 -1.122240 8.007333 3.904346 3 9 0 3.878562 9.683429 3.909151 4 8 0 3.112926 5.635910 4.851812 5 1 0 3.307136 5.406212 3.922524 6 7 0 5.288529 7.462300 0.945728 7 7 0 4.402220 6.038818 2.447404 8 7 0 4.985132 7.086863 3.077865 9 7 0 2.049480 7.520564 8.464462 10 7 0 -0.471251 9.379579 15.410028 11 6 0 4.608503 6.311487 1.171832 12 6 0 5.502427 7.923222 2.168341 13 6 0 4.952887 7.176441 4.528652 14 6 0 3.546508 6.929777 5.042719 15 6 0 2.433101 8.021677 4.921467 16 6 0 1.069001 7.548221 4.584790 17 6 0 0.114134 8.424458 4.222634 18 6 0 0.353916 9.846317 4.399519 19 6 0 1.641959 10.236053 4.331020 20 6 0 2.664911 9.384139 4.415297 21 6 0 3.083423 7.561554 6.287724 22 6 0 2.302253 6.895884 7.350383 23 6 0 1.015102 5.493950 8.856029 24 6 0 1.320795 6.737972 9.333742 25 6 0 0.936569 7.291034 10.647098 26 6 0 0.387801 6.477381 11.647014 27 6 0 0.021958 7.010712 12.871962 28 6 0 0.207950 8.377179 13.115032 29 6 0 0.761130 9.200419 12.127618 30 6 0 1.120824 8.655357 10.905526 31 6 0 -0.166802 8.934394 14.382790 32 1 0 4.255151 5.658451 0.387388 33 1 0 6.017570 8.832976 2.436773 34 1 0 0.848055 6.490965 4.649384 35 1 0 -0.465931 10.473611 4.742930 36 1 0 3.720199 8.340264 6.693574 37 1 0 0.448106 4.705882 9.328940 38 1 0 0.251307 5.415348 11.479203 39 1 0 -0.400747 6.373408 13.639761 40 1 0 0.905289 10.257671 12.317881 41 1 0 1.548802 9.286446 10.136427 42 1 0 5.331566 8.153575 4.815099 43 1 0 5.599130 6.404950 4.952715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.166631 0.000000 3 F 5.978190 5.274215 0.000000 4 O 2.854336 4.945500 4.225781 0.000000 5 H 3.744492 5.136685 4.315240 0.976757 0.000000 6 N 7.622635 7.081556 3.962738 4.829745 4.124892 7 N 5.610628 6.042962 3.961579 2.757860 1.943034 8 N 5.657272 6.231398 2.942395 2.959274 2.520656 9 N 2.565434 5.575967 5.364177 4.211185 5.165402 10 N 9.350146 11.605497 12.299731 11.761688 12.728966 11 C 6.863930 6.571449 4.404057 4.029318 3.174805 12 C 6.922396 6.848868 2.960690 4.259405 3.772506 13 C 4.692335 6.163384 2.796953 2.421389 2.491907 14 C 3.362512 4.924858 2.996304 1.377872 1.906145 15 C 3.705355 3.697998 2.423956 2.481713 2.932998 16 C 3.581916 2.339941 3.592942 2.811737 3.167972 17 C 4.661199 1.343101 3.981733 4.143021 4.403991 18 C 5.564881 2.409584 3.562320 5.054131 5.353837 19 C 5.775713 3.576316 2.342170 4.857601 5.125139 20 C 5.112009 4.061918 1.348595 3.800064 4.059456 21 C 2.869763 4.854566 3.285150 2.402253 3.207759 22 C 1.742961 4.983738 4.700770 2.913346 3.870288 23 C 1.714047 5.950167 7.086801 4.522695 5.440642 24 C 2.540786 6.087531 6.681623 4.951159 5.916115 25 C 3.987207 7.086359 7.731676 6.407910 7.375095 26 C 4.701210 8.035539 9.074066 7.369474 8.326923 27 C 6.076464 9.095086 10.116758 8.704422 9.667432 28 C 6.762716 9.313588 9.996396 9.177922 10.145629 29 C 6.298984 8.520137 8.803118 8.436470 9.391577 30 C 4.983150 7.380230 7.590212 7.052162 8.006199 31 C 8.192896 10.562675 11.252695 10.605478 11.572963 32 H 7.378328 6.841240 5.361443 4.608282 3.668725 33 H 7.423507 7.335690 2.732494 4.948798 4.614827 34 H 3.017807 2.595480 4.463602 2.429349 2.784258 35 H 6.169232 2.686353 4.493795 6.018590 6.370842 36 H 3.737313 5.598201 3.095510 3.327822 4.056846 37 H 2.445759 6.541544 8.118998 5.292532 6.155798 38 H 4.427810 8.123021 9.416963 7.222176 8.151169 39 H 6.771435 9.897908 11.133441 9.493042 10.445504 40 H 7.122895 8.942173 8.937385 9.054089 9.989371 41 H 4.923197 6.899958 6.660657 6.610601 7.533959 42 H 5.274911 6.519392 2.296175 3.355942 3.527466 43 H 4.709791 6.988814 3.846792 2.604383 2.704072 6 7 8 9 10 6 N 0.000000 7 N 2.250971 0.000000 8 N 2.186095 1.354867 0.000000 9 N 8.186952 6.628420 6.149925 0.000000 10 N 15.686522 14.245737 13.678848 7.619114 0.000000 11 C 1.355702 1.320600 2.091894 7.822590 15.425411 12 C 1.324003 2.199843 1.339525 7.192087 14.599591 13 C 3.609946 2.434956 1.453907 4.902937 12.356351 14 C 4.483698 2.874319 2.440280 3.781329 11.385298 15 C 4.926750 3.732311 3.284145 3.598763 10.967637 16 C 5.572662 4.237578 4.221345 4.001745 11.086570 17 C 6.199857 5.218276 5.179409 4.749284 11.243341 18 C 6.477856 5.890379 5.550632 4.980746 11.051247 19 C 5.696611 5.365057 4.760736 4.962388 11.311216 20 C 4.755496 4.252295 3.528403 4.499712 11.433269 21 C 5.780074 4.336589 3.760986 2.410168 9.957779 22 C 7.089307 5.402187 5.048635 1.302034 8.878003 23 C 9.203773 7.269108 7.189275 2.308771 7.762877 24 C 9.307327 7.576652 7.258449 1.378071 6.863728 25 C 10.634165 8.989648 8.586375 2.460722 5.387901 26 C 11.811211 10.046926 9.743573 3.738722 4.829182 27 C 13.045143 11.349127 10.980128 4.878201 3.506646 28 C 13.218972 11.698637 11.190670 5.074724 2.594827 29 C 12.188234 10.814795 10.208199 4.230894 3.510709 30 C 10.862353 9.442122 8.869347 2.847622 4.832156 31 C 14.576774 13.103960 12.560140 6.475912 1.160213 32 H 2.152552 2.099993 3.132395 8.577387 16.182255 33 H 2.152549 3.227504 2.127402 7.334930 14.515816 34 H 5.863306 4.205383 4.465442 4.130171 11.219453 35 H 7.523333 6.973932 6.629977 5.375647 10.723055 36 H 6.022309 4.877680 4.030436 2.568902 9.727538 37 H 10.065077 8.047812 8.082674 3.351739 7.724525 38 H 11.854016 9.959528 9.787008 4.093168 5.629263 39 H 13.953208 12.183977 11.877304 5.839803 3.489395 40 H 12.504109 11.289534 10.586644 4.863103 3.496753 41 H 10.088707 8.821006 8.152902 2.482838 5.648022 42 H 3.930871 3.307848 2.067818 4.948802 12.142005 43 H 4.155767 2.800576 2.087357 5.116344 12.452041 11 12 13 14 15 11 C 0.000000 12 C 2.095190 0.000000 13 C 3.483531 2.535891 0.000000 14 C 4.061266 3.615882 1.517567 0.000000 15 C 4.660138 4.124337 2.686642 1.564168 0.000000 16 C 5.070095 5.063113 3.902043 2.594265 1.482659 17 C 5.828498 5.788356 5.006468 3.832467 2.455241 18 C 6.404256 5.931578 5.319346 4.371791 2.815094 19 C 5.846629 4.992953 4.512485 3.881402 2.424458 20 C 4.872248 3.903151 3.181448 2.682305 1.471818 21 C 5.482781 4.790793 2.595677 1.470927 1.581547 22 C 6.620785 6.176577 3.881589 2.621952 2.680329 23 C 8.522193 8.412052 6.087948 4.796973 4.886809 24 C 8.809523 8.380563 6.039308 4.837713 4.727927 25 C 10.208980 9.650701 7.319789 6.192847 5.962910 26 C 11.294745 10.867156 8.485267 7.334766 7.197297 27 C 12.586435 12.059673 9.692901 8.586387 8.369351 28 C 12.894649 12.168303 9.883426 8.854556 8.497775 29 C 11.965678 11.103978 8.911318 7.944176 7.490897 30 C 10.602001 9.801677 7.585276 6.575262 6.158944 31 C 14.290297 13.503903 11.243027 10.249102 9.854400 32 H 1.080122 3.139534 4.465556 4.877556 5.427943 33 H 3.153324 1.079389 2.872911 4.064390 4.436252 34 H 5.125090 5.465356 4.163423 2.762049 2.220243 35 H 7.471673 6.982427 6.346718 5.361744 3.801084 36 H 5.949341 4.881392 2.749707 2.178294 2.213252 37 H 9.296520 9.336574 7.031321 5.737377 5.861785 38 H 11.226314 10.979793 8.574174 7.387839 7.386276 39 H 13.436729 12.993955 10.598045 9.476260 9.314298 40 H 12.390342 11.384046 9.303178 8.424897 7.876600 41 H 9.928550 8.998884 6.891085 5.957396 5.438514 42 H 4.146023 2.662252 1.086389 2.176218 2.903414 43 H 3.909623 3.172891 1.092089 2.120566 3.555070 16 17 18 19 20 16 C 0.000000 17 C 1.345630 0.000000 18 C 2.413901 1.452744 0.000000 19 C 2.759913 2.372314 1.347457 0.000000 20 C 2.438493 2.732136 2.356811 1.333901 0.000000 21 C 2.637813 3.718317 4.029352 3.613787 2.646309 22 C 3.097573 4.111839 4.605288 4.550744 3.864928 23 C 4.739876 5.555896 6.264244 6.584542 6.129889 24 C 4.824153 5.515768 5.911280 6.112851 5.744558 25 C 6.069206 6.575317 6.775042 7.004538 6.797323 26 C 7.175356 7.680327 7.992313 8.320113 8.119864 27 C 8.370331 8.764591 8.940534 9.272266 9.172434 28 C 8.613571 8.893019 8.839674 9.092340 9.095934 29 C 7.727794 7.969285 7.765728 7.914249 7.945944 30 C 6.417176 6.762233 6.658428 6.781910 6.711066 31 C 9.972437 10.176824 10.038350 10.295825 10.371683 32 H 5.598300 6.285533 6.989639 6.582966 5.712587 33 H 5.545530 6.181161 6.079162 4.970189 3.931750 34 H 1.082026 2.111671 3.400735 3.841526 3.424356 35 H 3.307405 2.192307 1.087924 2.160857 3.331136 36 H 3.478959 4.372224 4.343127 3.673521 2.719164 37 H 5.565193 6.325640 7.122650 7.548992 7.137521 38 H 7.262968 7.856931 8.352601 8.733248 8.454322 39 H 9.248397 9.651642 9.900136 10.283255 10.176124 40 H 8.195646 8.337843 7.948187 8.020791 8.143105 41 H 5.837149 6.146075 5.886707 5.883296 5.829800 42 H 4.311491 5.257946 5.274001 4.264300 2.963980 43 H 4.686630 5.890383 6.297722 5.542838 4.215925 21 22 23 24 25 21 C 0.000000 22 C 1.477358 0.000000 23 C 3.892188 2.426756 0.000000 24 C 3.614329 2.218538 1.367204 0.000000 25 C 4.866858 3.590204 2.538426 1.475944 0.000000 26 C 6.096212 4.722426 3.024936 2.507909 1.401074 27 C 7.282045 5.975012 4.406202 3.778937 2.421800 28 C 7.452900 6.309637 5.206113 4.268908 2.793080 29 C 6.494866 5.523397 4.950324 3.765981 2.422492 30 C 5.135397 4.138909 3.769100 2.487340 1.400754 31 C 8.830558 7.726999 6.616543 5.703517 4.227701 32 H 6.309414 7.336780 9.068785 9.476975 10.905960 33 H 5.005552 6.457513 8.796626 8.603309 9.777709 34 H 2.971058 3.094196 4.326408 4.714627 6.051489 35 H 4.844005 5.221282 6.626316 6.182471 6.852371 36 H 1.084707 2.127958 4.482774 3.910879 4.947710 37 H 4.934446 3.485492 1.079899 2.211560 2.942643 38 H 6.291148 4.842057 2.733240 2.737908 2.163373 39 H 8.222140 6.865527 5.065784 4.651711 3.403893 40 H 6.955294 6.158666 5.889781 4.633143 3.404912 41 H 4.488076 3.747601 4.038227 2.681606 2.148786 42 H 2.751956 4.145623 6.483408 6.205510 7.353379 43 H 3.073884 4.105999 6.089260 6.132573 7.412868 26 27 28 29 30 26 C 0.000000 27 C 1.385201 0.000000 28 C 2.407625 1.400324 0.000000 29 C 2.790213 2.428011 1.399542 0.000000 30 C 2.414685 2.789128 2.406790 1.385633 0.000000 31 C 3.718733 2.453321 1.434622 2.453086 3.718496 32 H 11.933407 13.251910 13.629535 12.750949 11.377024 33 H 11.048604 12.172147 12.164894 11.030759 9.784143 34 H 7.012763 8.280300 8.696823 7.954413 6.625580 35 H 8.022785 8.849342 8.656860 7.593439 6.618265 36 H 6.253941 7.322375 7.319315 6.246983 4.959494 37 H 2.918100 4.248158 5.279260 5.303908 4.305407 38 H 1.083839 2.130157 3.383824 3.873903 3.403355 39 H 2.145614 1.083675 2.158924 3.410062 3.872791 40 H 3.874074 3.410282 2.158235 1.083866 2.146768 41 H 3.394207 3.872127 3.390684 2.143052 1.083029 42 H 8.597994 9.716538 9.756553 8.686639 7.421283 43 H 8.483916 9.704961 9.978874 9.093961 7.781743 31 32 33 34 35 31 C 0.000000 32 H 15.038509 0.000000 33 H 13.452289 4.169377 0.000000 34 H 10.086599 5.519600 6.091350 0.000000 35 H 9.766554 8.027772 7.074308 4.194852 0.000000 36 H 8.636308 6.873592 4.862204 3.980934 5.087226 37 H 6.618144 9.764852 9.775163 5.024413 7.425204 38 H 4.581411 11.794839 11.255910 6.939704 8.454456 39 H 2.676840 14.064634 13.143485 9.077456 9.796403 40 H 2.676619 13.217831 11.216126 8.543840 7.701088 41 H 4.593348 10.748508 8.914045 6.197854 5.878632 42 H 11.062660 5.195087 2.566831 4.784726 6.244898 43 H 11.338888 4.817234 3.521415 4.761524 7.306365 36 37 38 39 40 36 H 0.000000 37 H 5.555221 0.000000 38 H 6.594740 2.272818 0.000000 39 H 8.312655 4.699401 2.451748 0.000000 40 H 6.575181 6.321799 4.957738 4.305879 0.000000 41 H 4.178931 4.779658 4.297900 4.955792 2.473081 42 H 2.481939 7.490630 8.815736 10.672538 8.961634 43 H 3.210360 6.969306 8.495503 10.557665 9.545747 41 42 43 41 H 0.000000 42 H 6.626404 0.000000 43 H 7.181855 1.774322 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252283 0.0641120 0.0618554 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0801650865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.0460169442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-60286.chk" B after Tr= 0.022700 -0.018400 0.012477 Rot= 1.000000 0.000362 -0.000011 -0.000695 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1809 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2295 1530. Error on total polarization charges = 0.00999 SCF Done: E(RwB97XD) = -1754.31479750 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000266356 -0.000080226 -0.000660324 2 9 0.000156876 0.000038409 0.000249107 3 9 0.000036131 0.000683321 0.000233343 4 8 0.000947607 0.000087005 0.000348601 5 1 -0.000225810 0.000077013 -0.000697464 6 7 0.000179588 0.000255129 0.000105713 7 7 -0.000138014 -0.000580658 0.001173359 8 7 -0.000257999 -0.000784746 0.000237209 9 7 -0.000487483 -0.000251100 0.000064945 10 7 0.000175914 0.000000916 -0.000515581 11 6 0.000336581 0.001298522 0.000689432 12 6 0.000259302 -0.001025488 -0.001131637 13 6 -0.000645216 0.000290699 -0.000715966 14 6 -0.000171771 -0.000908123 0.000049460 15 6 -0.000509038 0.001514216 -0.000790616 16 6 0.000201835 -0.000607189 0.000096270 17 6 -0.000012927 0.000814492 0.000016726 18 6 -0.000006532 -0.001672184 -0.000444245 19 6 0.000364970 0.001892914 0.000048174 20 6 -0.000768502 -0.001147862 0.000528601 21 6 0.000264688 -0.000635990 0.000457769 22 6 -0.000120689 -0.000364733 0.000618633 23 6 0.000799714 0.000230151 -0.000157055 24 6 0.000008882 0.000626090 -0.000115141 25 6 0.000008360 0.000231229 0.000022007 26 6 0.000194112 0.000599223 -0.000236527 27 6 0.000192663 0.000604608 -0.000218151 28 6 0.000027562 0.000173522 -0.000031910 29 6 -0.000222874 -0.000742511 0.000170731 30 6 -0.000035286 -0.000604719 -0.000211671 31 6 -0.000361433 -0.000078772 0.001003795 32 1 0.000026270 0.000026598 -0.000123745 33 1 -0.000040734 0.000160365 -0.000245049 34 1 -0.000150513 -0.000028238 0.000071962 35 1 -0.000071042 0.000142521 -0.000040924 36 1 0.000032540 0.000210947 0.000103698 37 1 -0.000049141 -0.000083681 0.000038577 38 1 0.000042769 -0.000244653 -0.000109267 39 1 -0.000071545 0.000079352 0.000240717 40 1 -0.000052773 0.000072404 0.000168070 41 1 0.000108353 -0.000058438 -0.000274884 42 1 -0.000010948 0.000178176 0.000086156 43 1 0.000311912 -0.000388509 -0.000102897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892914 RMS 0.000497181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001402050 RMS 0.000362689 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.84D-05 DEPred=-1.17D-04 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 5.0454D-01 2.2882D-01 Trust test= 5.83D-01 RLast= 7.63D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00676 0.00767 0.01056 0.01090 0.01180 Eigenvalues --- 0.01433 0.01534 0.01571 0.01612 0.01640 Eigenvalues --- 0.01650 0.01766 0.01787 0.01858 0.01958 Eigenvalues --- 0.02047 0.02097 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02210 0.02213 Eigenvalues --- 0.02217 0.02230 0.02338 0.02379 0.02412 Eigenvalues --- 0.02495 0.02503 0.02549 0.02589 0.02638 Eigenvalues --- 0.02706 0.03013 0.04510 0.04810 0.05397 Eigenvalues --- 0.06090 0.09147 0.09187 0.11507 0.12561 Eigenvalues --- 0.12889 0.15779 0.15856 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16161 0.17691 0.18033 0.20532 0.20831 Eigenvalues --- 0.22016 0.22145 0.22949 0.23040 0.23261 Eigenvalues --- 0.23480 0.23832 0.23968 0.24362 0.24563 Eigenvalues --- 0.24687 0.24972 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.28326 0.30446 0.30524 0.30907 Eigenvalues --- 0.31173 0.33100 0.33431 0.34498 0.34902 Eigenvalues --- 0.34989 0.35052 0.35114 0.35273 0.35308 Eigenvalues --- 0.35395 0.35425 0.35518 0.35681 0.35812 Eigenvalues --- 0.35905 0.35947 0.36127 0.37000 0.39794 Eigenvalues --- 0.40471 0.41938 0.42548 0.45716 0.46147 Eigenvalues --- 0.46574 0.46823 0.47953 0.48556 0.49049 Eigenvalues --- 0.49640 0.50268 0.51577 0.52273 0.54077 Eigenvalues --- 0.54789 0.55247 0.57009 0.57982 0.60772 Eigenvalues --- 0.63885 0.64643 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.04540709D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65754 0.93341 -0.59095 Iteration 1 RMS(Cart)= 0.01505508 RMS(Int)= 0.00004974 Iteration 2 RMS(Cart)= 0.00010299 RMS(Int)= 0.00001108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00019 -0.00002 -0.00036 -0.00038 3.29334 R2 3.23908 0.00017 -0.00094 0.00051 -0.00042 3.23866 R3 2.53809 -0.00022 0.00172 -0.00031 0.00141 2.53950 R4 2.54847 0.00010 -0.00157 0.00030 -0.00126 2.54721 R5 1.84580 0.00060 -0.00272 0.00191 -0.00081 1.84499 R6 2.60380 -0.00033 0.00021 -0.00086 -0.00065 2.60315 R7 2.56191 -0.00039 0.00183 -0.00140 0.00043 2.56234 R8 2.50200 -0.00102 0.00333 -0.00253 0.00079 2.50280 R9 2.56033 -0.00072 0.00143 -0.00261 -0.00118 2.55915 R10 2.49557 0.00029 -0.00080 0.00081 0.00002 2.49559 R11 2.53133 0.00056 -0.00224 0.00148 -0.00076 2.53058 R12 2.74749 -0.00065 0.00055 -0.00030 0.00025 2.74774 R13 2.46049 -0.00023 0.00074 -0.00026 0.00048 2.46097 R14 2.60418 -0.00087 0.00200 -0.00229 -0.00029 2.60389 R15 2.19249 -0.00050 0.00052 -0.00037 0.00016 2.19264 R16 2.04114 0.00007 0.00002 -0.00021 -0.00019 2.04095 R17 2.03975 0.00005 -0.00042 0.00023 -0.00019 2.03956 R18 2.86779 -0.00007 0.00015 -0.00056 -0.00041 2.86738 R19 2.05298 0.00018 -0.00127 0.00122 -0.00004 2.05294 R20 2.06375 0.00042 -0.00158 0.00137 -0.00021 2.06354 R21 2.95585 0.00140 0.00329 0.00067 0.00396 2.95981 R22 2.77965 0.00042 -0.00180 0.00057 -0.00124 2.77841 R23 2.80182 -0.00013 -0.00118 -0.00044 -0.00164 2.80018 R24 2.78133 0.00023 0.00035 -0.00247 -0.00212 2.77921 R25 2.98869 -0.00001 0.00017 0.00169 0.00188 2.99057 R26 2.54287 -0.00001 0.00000 -0.00006 -0.00007 2.54281 R27 2.04473 0.00006 -0.00008 -0.00006 -0.00013 2.04460 R28 2.74529 -0.00067 -0.00093 -0.00076 -0.00168 2.74361 R29 2.54632 0.00037 0.00124 0.00099 0.00225 2.54857 R30 2.05588 0.00012 -0.00034 0.00030 -0.00004 2.05584 R31 2.52071 0.00049 0.00138 0.00112 0.00251 2.52321 R32 2.79180 -0.00014 0.00017 -0.00025 -0.00008 2.79173 R33 2.04980 0.00021 -0.00078 0.00061 -0.00017 2.04963 R34 2.58364 0.00016 -0.00027 0.00047 0.00020 2.58384 R35 2.04071 0.00010 -0.00034 0.00015 -0.00020 2.04052 R36 2.78913 0.00002 0.00004 0.00019 0.00023 2.78936 R37 2.64765 -0.00034 0.00091 -0.00074 0.00018 2.64782 R38 2.64704 -0.00067 0.00145 -0.00176 -0.00031 2.64673 R39 2.61765 0.00037 -0.00075 0.00104 0.00029 2.61794 R40 2.04816 0.00025 -0.00090 0.00064 -0.00025 2.04791 R41 2.64623 -0.00052 0.00120 -0.00135 -0.00015 2.64608 R42 2.04785 0.00015 -0.00060 0.00039 -0.00021 2.04764 R43 2.64475 -0.00031 0.00078 -0.00081 -0.00003 2.64472 R44 2.71104 0.00045 -0.00117 0.00123 0.00005 2.71109 R45 2.61847 0.00047 -0.00089 0.00125 0.00036 2.61883 R46 2.04821 0.00009 -0.00047 0.00021 -0.00026 2.04795 R47 2.04663 0.00020 -0.00068 0.00064 -0.00004 2.04659 A1 1.55628 -0.00063 0.00287 -0.00317 -0.00027 1.55601 A2 1.86511 -0.00015 0.00100 -0.00207 -0.00107 1.86403 A3 1.79522 -0.00051 0.00505 -0.00681 -0.00176 1.79346 A4 1.79522 -0.00078 0.00406 -0.00541 -0.00134 1.79388 A5 1.91046 0.00020 0.00065 0.00052 0.00118 1.91164 A6 2.09723 -0.00119 0.00001 -0.00095 -0.00094 2.09628 A7 2.27527 0.00099 -0.00061 0.00038 -0.00024 2.27503 A8 1.94973 0.00004 -0.00001 -0.00047 -0.00047 1.94926 A9 1.99842 0.00084 -0.00617 0.00780 0.00163 2.00005 A10 2.16059 -0.00053 0.00392 -0.00466 -0.00074 2.15985 A11 2.12417 -0.00031 0.00225 -0.00314 -0.00088 2.12328 A12 1.92543 0.00025 -0.00359 0.00388 0.00028 1.92571 A13 2.21450 -0.00039 0.00331 -0.00355 -0.00025 2.21426 A14 2.14325 0.00014 0.00030 -0.00033 -0.00004 2.14320 A15 1.92683 -0.00048 -0.00402 0.00318 -0.00083 1.92600 A16 1.88682 0.00064 0.00418 -0.00169 0.00249 1.88931 A17 1.90797 -0.00050 -0.00091 -0.00097 -0.00187 1.90610 A18 1.96049 0.00023 0.00420 -0.00278 0.00142 1.96191 A19 1.87762 0.00009 -0.00197 0.00111 -0.00085 1.87678 A20 1.90365 -0.00001 -0.00166 0.00117 -0.00050 1.90316 A21 1.97939 -0.00113 -0.00041 0.00036 -0.00008 1.97930 A22 2.00510 0.00044 -0.00693 0.00666 -0.00026 2.00484 A23 2.00593 0.00042 0.00199 -0.00187 0.00013 2.00606 A24 2.11758 0.00062 0.00689 -0.00878 -0.00190 2.11568 A25 2.10443 0.00061 -0.00115 0.00330 0.00214 2.10657 A26 2.03710 -0.00064 -0.00215 0.00100 -0.00116 2.03594 A27 2.16609 0.00075 0.00723 -0.00516 0.00206 2.16815 A28 1.94165 0.00007 -0.00136 0.00241 0.00105 1.94270 A29 2.07325 -0.00016 -0.00243 0.00241 -0.00001 2.07324 A30 2.09630 -0.00003 0.00007 -0.00189 -0.00180 2.09449 A31 2.10138 -0.00025 0.00158 -0.00222 -0.00066 2.10073 A32 2.07868 0.00024 -0.00170 0.00207 0.00038 2.07906 A33 2.10300 0.00000 0.00012 0.00015 0.00028 2.10328 A34 2.11153 -0.00018 0.00047 -0.00175 -0.00129 2.11024 A35 2.07688 -0.00012 -0.00003 -0.00046 -0.00051 2.07638 A36 2.07995 0.00028 0.00000 0.00167 0.00167 2.08162 A37 2.02047 0.00066 -0.00041 0.00366 0.00322 2.02369 A38 2.06962 -0.00027 0.00074 -0.00190 -0.00123 2.06838 A39 2.17686 -0.00040 0.00127 -0.00284 -0.00164 2.17522 A40 2.14735 -0.00103 -0.00087 -0.00449 -0.00533 2.14202 A41 2.06718 0.00051 0.00373 -0.00443 -0.00073 2.06646 A42 2.12316 -0.00095 -0.00380 0.00143 -0.00241 2.12075 A43 2.08536 0.00047 0.00111 0.00293 0.00402 2.08938 A44 2.19168 -0.00063 -0.00049 0.00094 0.00046 2.19215 A45 2.02664 0.00051 -0.00222 0.00178 -0.00045 2.02619 A46 2.13536 -0.00033 -0.00374 0.00218 -0.00157 2.13379 A47 1.93452 0.00003 0.00264 -0.00400 -0.00135 1.93317 A48 1.94416 0.00007 0.00190 -0.00100 0.00090 1.94507 A49 1.99020 0.00048 -0.00211 0.00257 0.00048 1.99067 A50 2.19623 -0.00002 -0.00008 -0.00016 -0.00024 2.19599 A51 2.09664 -0.00046 0.00223 -0.00247 -0.00023 2.09640 A52 1.93018 0.00040 -0.00231 0.00264 0.00034 1.93052 A53 2.10271 -0.00021 0.00063 -0.00168 -0.00105 2.10166 A54 2.25028 -0.00019 0.00165 -0.00095 0.00070 2.25098 A55 1.99824 -0.00029 0.00167 -0.00171 -0.00003 1.99821 A56 2.07849 -0.00017 0.00105 -0.00095 0.00010 2.07858 A57 2.20641 0.00047 -0.00269 0.00263 -0.00007 2.20634 A58 2.11696 0.00039 -0.00225 0.00220 -0.00005 2.11691 A59 2.08851 -0.00015 0.00093 -0.00087 0.00006 2.08857 A60 2.07771 -0.00024 0.00132 -0.00133 -0.00001 2.07770 A61 2.10710 0.00016 -0.00078 0.00077 -0.00001 2.10709 A62 2.10352 -0.00018 0.00123 -0.00095 0.00029 2.10380 A63 2.07251 0.00001 -0.00044 0.00017 -0.00027 2.07224 A64 2.08763 0.00022 -0.00127 0.00103 -0.00024 2.08740 A65 2.09802 0.00011 -0.00125 0.00102 -0.00022 2.09780 A66 2.09752 -0.00033 0.00252 -0.00206 0.00046 2.09798 A67 2.09906 -0.00050 0.00275 -0.00230 0.00046 2.09952 A68 2.09175 0.00011 -0.00114 0.00092 -0.00022 2.09153 A69 2.09237 0.00039 -0.00162 0.00138 -0.00024 2.09213 A70 2.08688 0.00036 -0.00208 0.00164 -0.00045 2.08643 A71 2.09728 -0.00035 0.00261 -0.00202 0.00059 2.09788 A72 2.09902 -0.00001 -0.00053 0.00038 -0.00015 2.09888 A73 2.10797 0.00001 0.00007 0.00018 0.00025 2.10822 A74 2.08119 -0.00023 0.00204 -0.00168 0.00036 2.08154 A75 2.09403 0.00022 -0.00211 0.00150 -0.00061 2.09343 A76 3.13647 0.00046 0.00403 0.00446 0.00848 3.14496 A77 3.14207 -0.00004 -0.00048 -0.00010 -0.00058 3.14148 D1 0.01311 -0.00028 -0.00984 0.00785 -0.00199 0.01112 D2 3.13774 -0.00018 -0.00573 0.00390 -0.00182 3.13592 D3 -0.01447 0.00029 0.00920 -0.00699 0.00222 -0.01226 D4 3.12321 0.00006 0.00577 -0.00500 0.00077 3.12398 D5 -0.84398 -0.00026 0.00021 -0.00525 -0.00503 -0.84901 D6 1.69771 -0.00014 0.00207 -0.01106 -0.00897 1.68874 D7 2.91997 -0.00034 0.00014 -0.00900 -0.00890 2.91107 D8 -0.00664 -0.00009 -0.00029 -0.00050 -0.00080 -0.00744 D9 3.13380 0.00005 0.00219 -0.00201 0.00018 3.13397 D10 0.00694 -0.00003 -0.00371 0.00378 0.00007 0.00701 D11 -3.13906 0.00012 -0.00519 0.00401 -0.00119 -3.14026 D12 0.00102 -0.00018 -0.00614 0.00510 -0.00104 -0.00003 D13 3.12160 -0.00009 -0.00351 0.00264 -0.00086 3.12074 D14 0.00358 0.00017 0.00399 -0.00284 0.00116 0.00474 D15 -3.13689 0.00004 0.00157 -0.00136 0.00021 -3.13668 D16 -0.00528 0.00014 0.00647 -0.00585 0.00063 -0.00466 D17 3.14051 -0.00001 0.00790 -0.00606 0.00183 -3.14085 D18 -3.12303 0.00007 0.00346 -0.00304 0.00042 -3.12261 D19 0.02276 -0.00007 0.00489 -0.00325 0.00162 0.02438 D20 -0.83827 0.00039 0.01132 -0.00076 0.01057 -0.82770 D21 -2.98908 -0.00001 0.00589 0.00179 0.00769 -2.98139 D22 1.22390 -0.00008 0.00599 0.00191 0.00790 1.23180 D23 2.27732 0.00049 0.01461 -0.00380 0.01081 2.28813 D24 0.12651 0.00008 0.00918 -0.00126 0.00793 0.13444 D25 -1.94369 0.00001 0.00928 -0.00113 0.00815 -1.93555 D26 -0.00782 0.00018 0.00754 -0.00637 0.00117 -0.00665 D27 -3.13351 0.00009 0.00371 -0.00269 0.00101 -3.13250 D28 -0.00381 0.00005 -0.00017 0.00078 0.00061 -0.00320 D29 -3.13533 0.00000 -0.00376 0.00427 0.00050 -3.13483 D30 1.18003 -0.00079 -0.00486 -0.01495 -0.01981 1.16023 D31 -1.31860 -0.00078 -0.00138 -0.01490 -0.01627 -1.33487 D32 -2.62267 -0.00083 -0.00348 -0.01306 -0.01654 -2.63922 D33 -2.99579 -0.00015 0.00052 -0.01676 -0.01624 -3.01203 D34 0.78877 -0.00014 0.00400 -0.01671 -0.01271 0.77606 D35 -0.51531 -0.00019 0.00190 -0.01488 -0.01298 -0.52829 D36 -0.90064 0.00003 -0.00029 -0.01626 -0.01656 -0.91720 D37 2.88392 0.00004 0.00318 -0.01621 -0.01302 2.87089 D38 1.57984 -0.00001 0.00108 -0.01438 -0.01330 1.56654 D39 -0.02716 0.00005 0.00726 -0.00712 0.00012 -0.02704 D40 -2.57868 -0.00029 0.00074 -0.00465 -0.00392 -2.58260 D41 2.46276 -0.00048 0.00598 -0.00940 -0.00342 2.45934 D42 -0.08876 -0.00083 -0.00054 -0.00693 -0.00746 -0.09622 D43 0.08243 -0.00016 0.00534 -0.00636 -0.00102 0.08141 D44 2.66944 -0.00021 0.00415 -0.00298 0.00118 2.67062 D45 -2.38869 0.00042 0.00482 -0.00909 -0.00427 -2.39296 D46 0.19832 0.00038 0.00364 -0.00571 -0.00207 0.19625 D47 -2.92869 -0.00026 -0.00616 0.00760 0.00144 -2.92724 D48 0.22954 -0.00024 -0.00633 0.00729 0.00096 0.23050 D49 -0.30414 0.00030 0.00245 0.00298 0.00544 -0.29870 D50 2.85409 0.00032 0.00229 0.00267 0.00496 2.85905 D51 2.24185 0.00012 -0.00314 0.00678 0.00364 2.24550 D52 -0.88310 0.00014 -0.00331 0.00647 0.00316 -0.87994 D53 0.11019 -0.00027 -0.00288 -0.00498 -0.00787 0.10232 D54 3.12284 -0.00006 0.00517 -0.00547 -0.00029 3.12256 D55 -2.46895 -0.00037 -0.00867 -0.00238 -0.01106 -2.48001 D56 0.54371 -0.00016 -0.00062 -0.00287 -0.00347 0.54024 D57 1.27715 -0.00014 -0.00203 -0.00792 -0.00995 1.26720 D58 -1.99338 0.00008 0.00603 -0.00841 -0.00236 -1.99574 D59 -0.20639 -0.00031 -0.00313 -0.00059 -0.00371 -0.21010 D60 -2.55686 -0.00008 -0.00530 0.00361 -0.00169 -2.55856 D61 2.28617 -0.00048 -0.00982 0.00521 -0.00461 2.28155 D62 -0.06431 -0.00025 -0.01199 0.00940 -0.00259 -0.06690 D63 3.13172 0.00008 -0.00518 0.00558 0.00039 3.13210 D64 -0.19589 -0.00001 -0.00259 0.00215 -0.00046 -0.19635 D65 -0.02674 0.00006 -0.00503 0.00591 0.00087 -0.02587 D66 2.92883 -0.00003 -0.00245 0.00248 0.00003 2.92886 D67 -2.81880 -0.00020 0.00338 -0.00961 -0.00623 -2.82504 D68 0.50624 -0.00007 -0.00477 -0.00323 -0.00802 0.49823 D69 0.50508 -0.00010 0.00080 -0.00610 -0.00532 0.49976 D70 -2.45306 0.00003 -0.00736 0.00028 -0.00710 -2.46016 D71 -0.26941 0.00027 0.00112 0.00594 0.00704 -0.26237 D72 2.67602 0.00016 0.00976 -0.00070 0.00904 2.68506 D73 2.74215 0.00025 0.00758 -0.00197 0.00558 2.74773 D74 -0.26624 -0.00008 -0.00138 -0.00103 -0.00239 -0.26863 D75 -0.08978 -0.00001 -0.00448 0.01098 0.00651 -0.08327 D76 3.03391 0.00010 -0.00017 0.00686 0.00669 3.04060 D77 1.23776 0.00015 -0.00473 0.01240 0.00767 1.24543 D78 -1.92174 0.00027 -0.00042 0.00828 0.00785 -1.91389 D79 -2.69873 -0.00010 -0.00227 0.00702 0.00475 -2.69398 D80 0.42495 0.00001 0.00204 0.00290 0.00494 0.42989 D81 0.01360 -0.00025 -0.00723 0.00513 -0.00210 0.01150 D82 -3.13893 -0.00021 -0.00329 0.00132 -0.00197 -3.14091 D83 -3.12366 0.00000 -0.00342 0.00293 -0.00049 -3.12415 D84 0.00699 0.00004 0.00052 -0.00088 -0.00036 0.00663 D85 -2.96077 0.00004 0.00148 -0.00070 0.00079 -2.95998 D86 0.18135 0.00004 0.00163 -0.00108 0.00055 0.18189 D87 0.19222 -0.00000 -0.00262 0.00328 0.00066 0.19288 D88 -2.94886 -0.00001 -0.00248 0.00290 0.00042 -2.94843 D89 -3.13303 0.00001 -0.00023 0.00003 -0.00020 -3.13322 D90 0.01981 0.00002 -0.00115 0.00081 -0.00034 0.01947 D91 0.00805 0.00001 -0.00038 0.00041 0.00004 0.00809 D92 -3.12231 0.00003 -0.00129 0.00119 -0.00010 -3.12241 D93 3.13507 -0.00001 0.00050 -0.00031 0.00019 3.13526 D94 -0.00517 -0.00001 0.00069 -0.00021 0.00049 -0.00468 D95 -0.00602 -0.00001 0.00064 -0.00068 -0.00004 -0.00606 D96 3.13693 -0.00001 0.00083 -0.00058 0.00025 3.13719 D97 -0.00461 -0.00000 -0.00010 0.00003 -0.00007 -0.00468 D98 -3.14043 0.00000 -0.00033 0.00032 -0.00001 -3.14044 D99 3.12593 -0.00002 0.00081 -0.00074 0.00007 3.12601 D100 -0.00989 -0.00001 0.00058 -0.00045 0.00013 -0.00975 D101 -0.00093 -0.00000 0.00033 -0.00023 0.00009 -0.00084 D102 -3.13953 0.00000 -0.00007 0.00022 0.00016 -3.13937 D103 3.13489 -0.00001 0.00054 -0.00051 0.00003 3.13492 D104 -0.00371 -0.00000 0.00015 -0.00006 0.00010 -0.00361 D105 0.00293 0.00000 -0.00006 -0.00003 -0.00009 0.00284 D106 -3.14051 0.00001 -0.00042 0.00036 -0.00006 -3.14057 D107 3.14153 -0.00000 0.00033 -0.00049 -0.00016 3.14137 D108 -0.00191 -0.00000 -0.00002 -0.00010 -0.00013 -0.00203 D109 0.00060 0.00001 -0.00043 0.00049 0.00006 0.00066 D110 3.14082 0.00000 -0.00062 0.00039 -0.00023 3.14059 D111 -3.13915 0.00000 -0.00008 0.00011 0.00003 -3.13912 D112 0.00107 0.00000 -0.00027 0.00001 -0.00026 0.00081 Item Value Threshold Converged? Maximum Force 0.001402 0.000002 NO RMS Force 0.000363 0.000001 NO Maximum Displacement 0.074639 0.000006 NO RMS Displacement 0.015023 0.000004 NO Predicted change in Energy=-8.804323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680719 5.274138 7.285226 2 9 0 -1.119549 8.017561 3.912920 3 9 0 3.880610 9.705462 3.935466 4 8 0 3.117026 5.646591 4.847089 5 1 0 3.302626 5.424168 3.914729 6 7 0 5.283706 7.425961 0.934609 7 7 0 4.395461 6.025419 2.458607 8 7 0 4.983446 7.079724 3.072360 9 7 0 2.052664 7.522404 8.464420 10 7 0 -0.485177 9.379665 15.402626 11 6 0 4.599412 6.281198 1.179159 12 6 0 5.502014 7.901772 2.151178 13 6 0 4.954460 7.188894 4.522006 14 6 0 3.551019 6.939349 5.042038 15 6 0 2.435883 8.033068 4.926128 16 6 0 1.072681 7.559371 4.589975 17 6 0 0.117329 8.436129 4.230498 18 6 0 0.354364 9.857248 4.409704 19 6 0 1.642148 10.253090 4.348297 20 6 0 2.664763 9.398426 4.429781 21 6 0 3.090218 7.566520 6.289440 22 6 0 2.309507 6.898192 7.350711 23 6 0 1.027512 5.490947 8.854782 24 6 0 1.326353 6.736695 9.332632 25 6 0 0.937206 7.288241 10.645311 26 6 0 0.391490 6.471899 11.644835 27 6 0 0.021149 7.003709 12.869269 28 6 0 0.199661 8.371181 13.111843 29 6 0 0.749627 9.197310 12.125069 30 6 0 1.113791 8.653447 10.903551 31 6 0 -0.179552 8.926773 14.379018 32 1 0 4.241544 5.618954 0.404685 33 1 0 6.022318 8.812190 2.406682 34 1 0 0.852454 6.501892 4.652159 35 1 0 -0.469114 10.482407 4.748217 36 1 0 3.727492 8.344295 6.696064 37 1 0 0.464030 4.699785 9.326489 38 1 0 0.260714 5.409217 11.477441 39 1 0 -0.399063 6.364261 13.636501 40 1 0 0.887988 10.255297 12.314781 41 1 0 1.539107 9.286941 10.134983 42 1 0 5.329453 8.170762 4.796795 43 1 0 5.605511 6.425445 4.952924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.171104 0.000000 3 F 5.974700 5.277415 0.000000 4 O 2.854157 4.943960 4.229486 0.000000 5 H 3.743440 5.126531 4.320182 0.976327 0.000000 6 N 7.611977 7.086749 4.021187 4.813332 4.100362 7 N 5.588425 6.041440 3.998612 2.735462 1.917311 8 N 5.649459 6.231583 2.975853 2.947381 2.505116 9 N 2.565841 5.569942 5.349631 4.211487 5.163786 10 N 9.350863 11.587540 12.274444 11.761423 12.726554 11 C 6.842294 6.572285 4.454154 4.006732 3.146346 12 C 6.918468 6.852900 3.010969 4.247581 3.753124 13 C 4.692446 6.160459 2.798266 2.420856 2.492309 14 C 3.361970 4.924597 2.997417 1.377527 1.904810 15 C 3.707737 3.697015 2.421890 2.483038 2.929255 16 C 3.585580 2.339703 3.594239 2.811438 3.160333 17 C 4.666234 1.343846 3.982529 4.142450 4.395195 18 C 5.570703 2.409079 3.561229 5.055021 5.346910 19 C 5.780744 3.579680 2.341162 4.862499 5.124808 20 C 5.111914 4.061398 1.347925 3.801967 4.057940 21 C 2.869372 4.855247 3.277344 2.401504 3.205315 22 C 1.742760 4.982953 4.691804 2.913197 3.868463 23 C 1.713823 5.951105 7.078275 4.522377 5.439184 24 C 2.540968 6.082461 6.668373 4.951256 5.914563 25 C 3.987430 7.077233 7.715478 6.408277 7.373651 26 C 4.701376 8.028376 9.058933 7.370145 8.326284 27 C 6.076769 9.085443 10.099889 8.705263 9.666790 28 C 6.762742 9.299760 9.976752 9.178266 10.143973 29 C 6.299389 8.504412 8.782419 8.436895 9.389574 30 C 4.983314 7.366212 7.570749 7.052296 8.003929 31 C 8.192939 10.547486 11.232055 10.605881 11.571308 32 H 7.349733 6.841224 5.412600 4.582604 3.638670 33 H 7.427482 7.342101 2.778853 4.941389 4.598872 34 H 3.021001 2.594710 4.466121 2.428544 2.776443 35 H 6.179342 2.682583 4.492695 6.021237 6.364473 36 H 3.736610 5.598789 3.081740 3.327008 4.055056 37 H 2.444784 6.543859 8.111285 5.291489 6.153821 38 H 4.428242 8.119763 9.404401 7.223326 8.151569 39 H 6.771451 9.889414 11.117072 9.493771 10.445053 40 H 7.122976 8.923505 8.914652 9.054016 9.986550 41 H 4.923795 6.884318 6.640166 6.610885 7.531440 42 H 5.281664 6.511093 2.279547 3.356904 3.525599 43 H 4.708410 6.988767 3.843047 2.609668 2.717293 6 7 8 9 10 6 N 0.000000 7 N 2.252347 0.000000 8 N 2.186324 1.354244 0.000000 9 N 8.194327 6.618115 6.153029 0.000000 10 N 15.697786 14.234437 13.683239 7.617661 0.000000 11 C 1.355930 1.320608 2.090295 7.816747 15.419486 12 C 1.324422 2.199926 1.339124 7.204093 14.616138 13 C 3.610267 2.433880 1.454041 4.906554 12.360299 14 C 4.484414 2.867484 2.439505 3.781232 11.383664 15 C 4.940739 3.736210 3.291717 3.595433 10.959147 16 C 5.577834 4.235163 4.222239 3.996631 11.074918 17 C 6.210860 5.220492 5.182684 4.744103 11.228077 18 C 6.502758 5.900861 5.561612 4.977593 11.035272 19 C 5.736451 5.387473 4.781479 4.956575 11.290994 20 C 4.792255 4.272940 3.548981 4.491373 11.416032 21 C 5.788382 4.330581 3.764424 2.410187 9.955958 22 C 7.091599 5.389399 5.048484 1.302289 8.877009 23 C 9.197207 7.248434 7.184012 2.308709 7.764317 24 C 9.309271 7.561584 7.258306 1.377918 6.863800 25 C 10.639961 8.976434 8.588663 2.460765 5.387881 26 C 11.813254 10.030848 9.743862 3.738730 4.831628 27 C 13.050246 11.334617 10.982240 4.878401 3.509904 28 C 13.229739 11.687548 11.195699 5.074701 2.594943 29 C 12.203359 10.807104 10.215721 4.231261 3.507188 30 C 10.875419 9.433609 8.875720 2.847824 4.829675 31 C 14.589441 13.093694 12.566172 6.475919 1.160297 32 H 2.152254 2.099405 3.130616 8.565842 16.168583 33 H 2.152714 3.227298 2.126928 7.356486 14.545242 34 H 5.857481 4.194234 4.460353 4.124958 11.209075 35 H 7.548537 6.983634 6.642075 5.378768 10.711336 36 H 6.038170 4.876413 4.038291 2.570532 9.727425 37 H 10.054102 8.023794 8.074860 3.351731 7.727982 38 H 11.851119 9.940584 9.784691 4.093280 5.632751 39 H 13.955613 12.167481 11.877894 5.839750 3.495608 40 H 12.523410 11.284432 10.596197 4.863174 3.491002 41 H 10.106046 8.816067 8.161858 2.483569 5.643968 42 H 3.933612 3.307864 2.069726 4.960765 12.155452 43 H 4.153486 2.801046 2.086041 5.114356 12.450709 11 12 13 14 15 11 C 0.000000 12 C 2.094223 0.000000 13 C 3.482040 2.535515 0.000000 14 C 4.056368 3.617970 1.517350 0.000000 15 C 4.667942 4.137481 2.686853 1.566265 0.000000 16 C 5.070032 5.067935 3.900011 2.594407 1.481792 17 C 5.834678 5.796891 5.003840 3.832646 2.453987 18 C 6.422226 5.951733 5.319173 4.374080 2.815500 19 C 5.879182 5.025395 4.515627 3.886636 2.427426 20 C 4.901686 3.934717 3.183277 2.684654 1.470697 21 C 5.481304 4.801496 2.596502 1.470270 1.582543 22 C 6.611535 6.183399 3.883536 2.621644 2.680022 23 C 8.502832 8.412583 6.089079 4.796142 4.886738 24 C 8.797699 8.388494 6.042331 4.837293 4.725348 25 C 10.199702 9.662515 7.324142 6.192771 5.959015 26 C 11.281549 10.876191 8.489374 7.334717 7.194291 27 C 12.575420 12.071615 9.697868 8.586599 8.365645 28 C 12.888552 12.184887 9.888944 8.854575 8.492405 29 C 11.964009 11.123943 8.917451 7.944528 7.484897 30 C 10.599100 9.819652 7.590769 6.575375 6.153242 31 C 14.285442 13.522238 11.248955 10.249206 9.848672 32 H 1.080022 3.138516 4.463776 4.870864 5.434318 33 H 3.152364 1.079287 2.872283 4.069392 4.451646 34 H 5.113720 5.461958 4.161174 2.761454 2.219641 35 H 7.488544 7.004189 6.349296 5.366662 3.803935 36 H 5.954230 4.899055 2.750805 2.177341 2.213095 37 H 9.272607 9.333761 7.031549 5.735998 5.861925 38 H 11.208892 10.984682 8.577679 7.387952 7.384826 39 H 13.423003 13.003818 10.602558 9.476216 9.310877 40 H 12.392345 11.407329 9.309477 8.424965 7.869338 41 H 9.930093 9.020226 6.897242 5.957942 5.432180 42 H 4.146167 2.664850 1.086367 2.177005 2.899731 43 H 3.908240 3.168601 1.091976 2.119664 3.554112 16 17 18 19 20 16 C 0.000000 17 C 1.345595 0.000000 18 C 2.414273 1.451853 0.000000 19 C 2.763842 2.374931 1.348647 0.000000 20 C 2.437727 2.730412 2.355602 1.335227 0.000000 21 C 2.637933 3.719346 4.033080 3.616988 2.644849 22 C 3.096541 4.111767 4.607398 4.551395 3.861245 23 C 4.740148 5.557566 6.267091 6.585149 6.126142 24 C 4.820160 5.511950 5.909131 6.108056 5.737081 25 C 6.062917 6.568080 6.769216 6.995688 6.787499 26 C 7.170612 7.675009 7.988059 8.312702 8.111063 27 C 8.364281 8.757251 8.934090 9.262455 9.162332 28 C 8.604850 8.881964 8.829470 9.078661 9.083511 29 C 7.717828 7.956347 7.753619 7.898699 7.932570 30 C 6.407803 6.750541 6.648001 6.768262 6.698523 31 C 9.963095 10.164711 10.026868 10.280714 10.358567 32 H 5.596746 6.291460 7.008101 6.616960 5.742129 33 H 5.552948 6.191657 6.101634 5.003194 3.963556 34 H 1.081956 2.111748 3.400778 3.845443 3.424008 35 H 3.308521 2.190708 1.087902 2.161006 3.331306 36 H 3.478467 4.372725 4.346775 3.674802 2.715994 37 H 5.566171 6.328475 7.126445 7.550467 7.134298 38 H 7.260830 7.854995 8.351446 8.729041 8.447648 39 H 9.243049 9.645320 9.894563 10.274252 10.166459 40 H 8.183811 8.322195 7.933060 8.002102 8.128000 41 H 5.826591 6.132559 5.874324 5.867691 5.816259 42 H 4.305425 5.249510 5.267408 4.258340 2.956761 43 H 4.686584 5.889388 6.296578 5.542985 4.214296 21 22 23 24 25 21 C 0.000000 22 C 1.477318 0.000000 23 C 3.891496 2.426124 0.000000 24 C 3.613979 2.218261 1.367310 0.000000 25 C 4.866879 3.590228 2.538586 1.476064 0.000000 26 C 6.096031 4.722289 3.025093 2.508061 1.401167 27 C 7.282177 5.975132 4.406509 3.779240 2.422005 28 C 7.453052 6.309658 5.206117 4.268889 2.792939 29 C 6.495569 5.523918 4.950670 3.766291 2.422688 30 C 5.135922 4.139243 3.769126 2.487350 1.400592 31 C 8.830797 7.727073 6.616578 5.703526 4.227589 32 H 6.304674 7.322329 9.041600 9.458114 10.889242 33 H 5.022421 6.472386 8.806630 8.621400 9.800806 34 H 2.970137 3.092288 4.326049 4.710259 6.045114 35 H 4.852485 5.228797 6.634640 6.186350 6.852456 36 H 1.084617 2.128487 4.482360 3.911692 4.949495 37 H 4.933427 3.484606 1.079795 2.211932 2.943347 38 H 6.290899 4.841952 2.733679 2.738246 2.163519 39 H 8.221910 6.865318 5.065830 4.651780 3.403905 40 H 6.955866 6.158966 5.889830 4.633135 3.404846 41 H 4.489320 3.748574 4.038591 2.681937 2.148841 42 H 2.758128 4.154756 6.492716 6.217328 7.367212 43 H 3.068391 4.103232 6.087352 6.131061 7.412203 26 27 28 29 30 26 C 0.000000 27 C 1.385356 0.000000 28 C 2.407526 1.400246 0.000000 29 C 2.790476 2.428251 1.399527 0.000000 30 C 2.414616 2.789185 2.406628 1.385824 0.000000 31 C 3.718636 2.453121 1.434649 2.452927 3.718375 32 H 11.911818 13.232352 13.615559 12.742274 11.367374 33 H 11.069176 12.196326 12.194191 11.063301 9.814052 34 H 7.007918 8.274285 8.688304 7.944825 6.616449 35 H 8.024223 8.848344 8.651865 7.586485 6.613534 36 H 6.255007 7.324112 7.321785 6.250553 4.962858 37 H 2.918969 4.249176 5.279957 5.304842 4.305898 38 H 1.083705 2.130019 3.383523 3.874031 3.403252 39 H 2.145528 1.083566 2.159042 3.410291 3.872740 40 H 3.874202 3.410527 2.158471 1.083730 2.146737 41 H 3.394280 3.872165 3.390343 2.142838 1.083007 42 H 8.611926 9.731646 9.772152 8.702426 7.436213 43 H 8.483504 9.705050 9.978831 9.094092 7.781356 31 32 33 34 35 31 C 0.000000 32 H 15.025637 0.000000 33 H 13.483811 4.168442 0.000000 34 H 10.077543 5.505138 6.091563 0.000000 35 H 9.759927 8.044237 7.100077 4.195268 0.000000 36 H 8.638985 6.875549 4.887121 3.979678 5.096777 37 H 6.618888 9.732064 9.782135 5.024721 7.434383 38 H 4.581069 11.768472 11.271867 6.937476 8.458863 39 H 2.676936 14.041783 13.165687 9.072135 9.796205 40 H 2.676881 13.213342 11.252303 8.532590 7.690657 41 H 4.592967 10.744115 8.947134 6.187839 5.871911 42 H 11.078795 5.194796 2.569851 4.780123 6.242551 43 H 11.339085 4.816359 3.514773 4.763177 7.307661 36 37 38 39 40 36 H 0.000000 37 H 5.554437 0.000000 38 H 6.595059 2.274033 0.000000 39 H 8.313763 4.700171 2.451317 0.000000 40 H 6.579111 6.322448 4.957732 4.306229 0.000000 41 H 4.183752 4.780319 4.298049 4.955722 2.472486 42 H 2.490706 7.499210 8.828889 10.687363 8.977305 43 H 3.201168 6.967123 8.495228 10.557611 9.545665 41 42 43 41 H 0.000000 42 H 6.641448 0.000000 43 H 7.181750 1.773898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248636 0.0641874 0.0618527 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.7131791409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.6790603339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-60286.chk" B after Tr= -0.004926 0.008575 -0.004440 Rot= 1.000000 -0.000201 0.000136 0.000336 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2255 2172. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3252 3142. Error on total polarization charges = 0.00999 SCF Done: E(RwB97XD) = -1754.31486466 A.U. after 11 cycles NFock= 11 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 -0.000068682 -0.000036884 -0.000613626 2 9 0.000536481 0.000208679 0.000266482 3 9 0.000691469 0.000489908 -0.000269664 4 8 0.000374232 0.000709431 0.001703337 5 1 0.000199320 -0.000521491 -0.001395442 6 7 -0.000170503 -0.000233264 0.000905750 7 7 0.000131004 -0.000056187 -0.000146600 8 7 -0.000304953 0.000045170 0.001396976 9 7 -0.000382617 -0.000443196 -0.000185895 10 7 0.000151853 -0.000389256 -0.000584513 11 6 0.000370885 0.000966555 -0.000254844 12 6 0.000216911 -0.000765271 -0.001435735 13 6 -0.000141636 -0.000306574 -0.000255575 14 6 -0.000669667 -0.000738038 -0.000153259 15 6 -0.000695754 0.001186281 -0.000583017 16 6 0.000348154 -0.000601349 0.000141936 17 6 -0.000647429 0.000624487 -0.000166784 18 6 0.000398074 -0.001516443 -0.000303807 19 6 0.000223979 0.001308500 -0.000055110 20 6 -0.001142945 -0.000684546 0.000628617 21 6 0.000380316 -0.000490602 0.000274807 22 6 -0.000088707 -0.000189244 0.000689973 23 6 0.000651746 0.000269614 -0.000202319 24 6 -0.000040535 0.000533069 0.000017119 25 6 0.000024874 0.000030620 0.000042503 26 6 0.000162751 0.000749834 -0.000138935 27 6 0.000320346 0.000563191 -0.000561995 28 6 -0.000100944 -0.000064223 0.000246857 29 6 -0.000197745 -0.000979734 -0.000000787 30 6 -0.000072203 -0.000380927 -0.000069573 31 6 -0.000254452 0.000657375 0.000962706 32 1 -0.000008585 -0.000022179 -0.000203271 33 1 -0.000081753 0.000328519 -0.000135028 34 1 -0.000178836 -0.000064222 0.000104166 35 1 -0.000127990 0.000165366 -0.000000811 36 1 0.000030833 0.000294346 0.000180256 37 1 -0.000131570 -0.000075502 0.000150026 38 1 0.000054399 -0.000335936 -0.000164859 39 1 -0.000100471 0.000068574 0.000310679 40 1 -0.000059717 0.000147336 0.000224350 41 1 0.000134349 -0.000085089 -0.000311570 42 1 -0.000117192 0.000118087 -0.000057472 43 1 0.000382912 -0.000484782 0.000003949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703337 RMS 0.000509219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489233 RMS 0.000285332 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.72D-05 DEPred=-8.80D-05 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9525D-01 Trust test= 7.63D-01 RLast= 6.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00532 0.00964 0.01062 0.01089 0.01158 Eigenvalues --- 0.01442 0.01539 0.01566 0.01612 0.01647 Eigenvalues --- 0.01759 0.01787 0.01812 0.01852 0.02015 Eigenvalues --- 0.02061 0.02095 0.02103 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02215 Eigenvalues --- 0.02217 0.02251 0.02342 0.02383 0.02453 Eigenvalues --- 0.02496 0.02520 0.02549 0.02587 0.02696 Eigenvalues --- 0.02875 0.02936 0.04592 0.04997 0.05472 Eigenvalues --- 0.06570 0.09161 0.09178 0.11256 0.12059 Eigenvalues --- 0.12744 0.15786 0.15970 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16113 Eigenvalues --- 0.16314 0.17425 0.17973 0.20490 0.20834 Eigenvalues --- 0.22014 0.22444 0.23021 0.23075 0.23340 Eigenvalues --- 0.23501 0.23825 0.24259 0.24551 0.24599 Eigenvalues --- 0.24692 0.24991 0.24998 0.25000 0.25000 Eigenvalues --- 0.26218 0.29177 0.30356 0.30533 0.30791 Eigenvalues --- 0.32056 0.33240 0.33414 0.34521 0.34902 Eigenvalues --- 0.35005 0.35078 0.35128 0.35303 0.35326 Eigenvalues --- 0.35392 0.35425 0.35510 0.35665 0.35736 Eigenvalues --- 0.35906 0.35930 0.36153 0.37160 0.40032 Eigenvalues --- 0.40443 0.41938 0.42553 0.45777 0.46082 Eigenvalues --- 0.46756 0.47927 0.48056 0.48556 0.49016 Eigenvalues --- 0.49655 0.50776 0.51737 0.53273 0.54329 Eigenvalues --- 0.55059 0.56173 0.57760 0.58217 0.61191 Eigenvalues --- 0.63180 0.65592 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.02989331D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20422 0.17309 -0.06490 -0.31241 Iteration 1 RMS(Cart)= 0.01314032 RMS(Int)= 0.00004211 Iteration 2 RMS(Cart)= 0.00007376 RMS(Int)= 0.00001133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29334 -0.00019 -0.00028 -0.00034 -0.00062 3.29272 R2 3.23866 0.00026 -0.00122 0.00119 -0.00003 3.23862 R3 2.53950 -0.00062 0.00280 -0.00192 0.00088 2.54038 R4 2.54721 0.00084 -0.00245 0.00200 -0.00045 2.54676 R5 1.84499 0.00149 -0.00269 0.00330 0.00062 1.84561 R6 2.60315 -0.00040 -0.00053 -0.00047 -0.00100 2.60215 R7 2.56234 -0.00087 0.00164 -0.00206 -0.00042 2.56191 R8 2.50280 -0.00097 0.00312 -0.00297 0.00015 2.50295 R9 2.55915 0.00010 -0.00056 -0.00021 -0.00078 2.55837 R10 2.49559 0.00037 -0.00049 0.00077 0.00028 2.49587 R11 2.53058 0.00073 -0.00237 0.00220 -0.00017 2.53041 R12 2.74774 -0.00014 0.00138 -0.00104 0.00034 2.74808 R13 2.46097 -0.00047 0.00113 -0.00100 0.00013 2.46110 R14 2.60389 -0.00075 0.00116 -0.00203 -0.00086 2.60302 R15 2.19264 -0.00071 0.00060 -0.00068 -0.00008 2.19256 R16 2.04095 0.00016 -0.00035 0.00038 0.00003 2.04098 R17 2.03956 0.00020 -0.00050 0.00060 0.00010 2.03965 R18 2.86738 0.00024 -0.00042 0.00049 0.00007 2.86745 R19 2.05294 0.00005 -0.00075 0.00071 -0.00004 2.05289 R20 2.06354 0.00057 -0.00145 0.00196 0.00051 2.06405 R21 2.95981 0.00074 0.00412 0.00084 0.00496 2.96477 R22 2.77841 0.00021 -0.00239 0.00112 -0.00129 2.77712 R23 2.80018 -0.00011 -0.00260 0.00086 -0.00175 2.79843 R24 2.77921 0.00026 -0.00322 0.00142 -0.00179 2.77742 R25 2.99057 0.00031 0.00223 0.00025 0.00250 2.99308 R26 2.54281 0.00013 -0.00008 0.00016 0.00006 2.54286 R27 2.04460 0.00010 -0.00030 0.00030 -0.00000 2.04460 R28 2.74361 -0.00059 -0.00187 -0.00044 -0.00230 2.74130 R29 2.54857 0.00012 0.00334 -0.00110 0.00225 2.55083 R30 2.05584 0.00019 -0.00034 0.00055 0.00021 2.05604 R31 2.52321 0.00013 0.00368 -0.00117 0.00252 2.52573 R32 2.79173 -0.00016 0.00015 -0.00042 -0.00027 2.79146 R33 2.04963 0.00030 -0.00080 0.00100 0.00020 2.04983 R34 2.58384 0.00007 0.00004 0.00020 0.00024 2.58408 R35 2.04052 0.00019 -0.00054 0.00059 0.00005 2.04057 R36 2.78936 -0.00006 0.00031 -0.00018 0.00012 2.78948 R37 2.64782 -0.00044 0.00093 -0.00117 -0.00024 2.64758 R38 2.64673 -0.00058 0.00078 -0.00155 -0.00077 2.64596 R39 2.61794 0.00025 -0.00022 0.00068 0.00046 2.61840 R40 2.04791 0.00035 -0.00102 0.00119 0.00018 2.04808 R41 2.64608 -0.00045 0.00076 -0.00127 -0.00051 2.64557 R42 2.04764 0.00022 -0.00071 0.00078 0.00006 2.04771 R43 2.64472 -0.00034 0.00057 -0.00090 -0.00033 2.64439 R44 2.71109 0.00047 -0.00088 0.00139 0.00052 2.71161 R45 2.61883 0.00034 -0.00028 0.00087 0.00060 2.61943 R46 2.04795 0.00018 -0.00066 0.00063 -0.00002 2.04793 R47 2.04659 0.00022 -0.00057 0.00079 0.00022 2.04680 A1 1.55601 -0.00054 0.00169 -0.00262 -0.00093 1.55508 A2 1.86403 0.00038 -0.00072 0.00111 0.00039 1.86442 A3 1.79346 0.00017 0.00049 -0.00196 -0.00147 1.79199 A4 1.79388 -0.00002 0.00099 -0.00157 -0.00058 1.79331 A5 1.91164 -0.00064 0.00147 -0.00162 -0.00015 1.91149 A6 2.09628 0.00068 0.00095 0.00033 0.00127 2.09756 A7 2.27503 -0.00003 -0.00243 0.00131 -0.00112 2.27391 A8 1.94926 0.00016 -0.00062 0.00031 -0.00032 1.94894 A9 2.00005 0.00013 -0.00159 0.00281 0.00122 2.00127 A10 2.15985 -0.00019 0.00153 -0.00239 -0.00086 2.15899 A11 2.12328 0.00006 0.00006 -0.00042 -0.00036 2.12293 A12 1.92571 0.00036 -0.00135 0.00233 0.00097 1.92669 A13 2.21426 -0.00036 0.00187 -0.00280 -0.00094 2.21331 A14 2.14320 0.00000 -0.00051 0.00050 -0.00002 2.14318 A15 1.92600 0.00074 -0.00151 0.00290 0.00140 1.92739 A16 1.88931 -0.00038 0.00077 -0.00187 -0.00110 1.88821 A17 1.90610 -0.00021 0.00172 -0.00175 -0.00003 1.90606 A18 1.96191 -0.00029 0.00094 -0.00183 -0.00090 1.96101 A19 1.87678 -0.00004 -0.00013 0.00088 0.00075 1.87752 A20 1.90316 0.00018 -0.00177 0.00167 -0.00010 1.90306 A21 1.97930 -0.00023 0.00285 -0.00238 0.00043 1.97973 A22 2.00484 0.00027 -0.00395 0.00516 0.00121 2.00606 A23 2.00606 0.00014 0.00143 -0.00219 -0.00077 2.00529 A24 2.11568 0.00007 -0.00188 0.00063 -0.00125 2.11443 A25 2.10657 -0.00005 -0.00032 0.00039 0.00005 2.10661 A26 2.03594 -0.00034 -0.00002 -0.00155 -0.00157 2.03437 A27 2.16815 0.00031 0.00096 0.00080 0.00176 2.16991 A28 1.94270 0.00013 0.00033 0.00141 0.00172 1.94442 A29 2.07324 -0.00011 -0.00135 0.00079 -0.00056 2.07268 A30 2.09449 -0.00002 0.00098 -0.00250 -0.00151 2.09298 A31 2.10073 -0.00032 -0.00033 -0.00079 -0.00116 2.09957 A32 2.07906 0.00029 -0.00044 0.00138 0.00096 2.08002 A33 2.10328 0.00003 0.00078 -0.00060 0.00019 2.10347 A34 2.11024 -0.00005 -0.00100 -0.00036 -0.00136 2.10888 A35 2.07638 -0.00009 -0.00018 -0.00055 -0.00073 2.07565 A36 2.08162 0.00013 0.00159 0.00020 0.00178 2.08340 A37 2.02369 0.00067 0.00269 0.00188 0.00455 2.02824 A38 2.06838 -0.00028 -0.00050 -0.00120 -0.00175 2.06664 A39 2.17522 -0.00038 -0.00050 -0.00186 -0.00242 2.17280 A40 2.14202 -0.00084 -0.00653 0.00000 -0.00650 2.13551 A41 2.06646 0.00019 -0.00071 -0.00010 -0.00083 2.06562 A42 2.12075 -0.00054 -0.00307 -0.00007 -0.00318 2.11757 A43 2.08938 0.00035 0.00457 0.00014 0.00467 2.09405 A44 2.19215 -0.00028 0.00008 0.00034 0.00044 2.19259 A45 2.02619 0.00028 -0.00212 0.00256 0.00043 2.02662 A46 2.13379 -0.00006 -0.00293 0.00128 -0.00165 2.13214 A47 1.93317 -0.00005 -0.00012 -0.00191 -0.00203 1.93115 A48 1.94507 -0.00001 0.00237 -0.00180 0.00057 1.94563 A49 1.99067 0.00039 -0.00099 0.00197 0.00098 1.99165 A50 2.19599 0.00000 -0.00035 0.00016 -0.00019 2.19580 A51 2.09640 -0.00039 0.00132 -0.00209 -0.00077 2.09563 A52 1.93052 0.00028 -0.00126 0.00211 0.00085 1.93137 A53 2.10166 -0.00004 -0.00076 -0.00020 -0.00097 2.10069 A54 2.25098 -0.00024 0.00204 -0.00194 0.00010 2.25108 A55 1.99821 -0.00029 0.00117 -0.00167 -0.00051 1.99771 A56 2.07858 -0.00016 0.00081 -0.00095 -0.00014 2.07845 A57 2.20634 0.00045 -0.00197 0.00262 0.00065 2.20699 A58 2.11691 0.00038 -0.00163 0.00219 0.00055 2.11746 A59 2.08857 -0.00015 0.00069 -0.00086 -0.00017 2.08840 A60 2.07770 -0.00023 0.00094 -0.00133 -0.00038 2.07732 A61 2.10709 0.00014 -0.00062 0.00081 0.00019 2.10728 A62 2.10380 -0.00021 0.00129 -0.00150 -0.00021 2.10359 A63 2.07224 0.00007 -0.00066 0.00068 0.00002 2.07226 A64 2.08740 0.00028 -0.00122 0.00148 0.00027 2.08767 A65 2.09780 0.00012 -0.00121 0.00141 0.00020 2.09799 A66 2.09798 -0.00040 0.00243 -0.00289 -0.00047 2.09751 A67 2.09952 -0.00059 0.00262 -0.00318 -0.00056 2.09896 A68 2.09153 0.00029 -0.00095 0.00133 0.00038 2.09191 A69 2.09213 0.00030 -0.00167 0.00185 0.00017 2.09231 A70 2.08643 0.00042 -0.00212 0.00244 0.00032 2.08675 A71 2.09788 -0.00043 0.00265 -0.00302 -0.00036 2.09752 A72 2.09888 0.00001 -0.00053 0.00058 0.00004 2.09892 A73 2.10822 -0.00003 0.00039 -0.00023 0.00016 2.10837 A74 2.08154 -0.00026 0.00190 -0.00222 -0.00031 2.08123 A75 2.09343 0.00029 -0.00229 0.00245 0.00015 2.09358 A76 3.14496 -0.00027 -0.00006 -0.00557 -0.00563 3.13933 A77 3.14148 0.00001 0.00004 -0.00001 0.00003 3.14152 D1 0.01112 -0.00018 0.00103 -0.00609 -0.00506 0.00606 D2 3.13592 -0.00011 -0.00057 -0.00251 -0.00307 3.13285 D3 -0.01226 0.00018 -0.00111 0.00630 0.00520 -0.00706 D4 3.12398 0.00003 0.00117 0.00017 0.00133 3.12532 D5 -0.84901 -0.00014 -0.00124 -0.00470 -0.00593 -0.85494 D6 1.68874 0.00004 -0.00625 0.00041 -0.00583 1.68291 D7 2.91107 0.00008 -0.00654 0.00103 -0.00554 2.90553 D8 -0.00744 -0.00003 0.00055 -0.00144 -0.00088 -0.00833 D9 3.13397 0.00002 -0.00006 0.00035 0.00028 3.13426 D10 0.00701 -0.00003 -0.00032 0.00002 -0.00030 0.00671 D11 -3.14026 0.00016 -0.00560 0.00718 0.00156 -3.13869 D12 -0.00003 -0.00009 0.00030 -0.00204 -0.00174 -0.00176 D13 3.12074 -0.00006 -0.00053 -0.00090 -0.00143 3.11930 D14 0.00474 0.00007 -0.00053 0.00217 0.00164 0.00638 D15 -3.13668 0.00003 0.00007 0.00044 0.00050 -3.13618 D16 -0.00466 0.00007 0.00002 0.00130 0.00133 -0.00333 D17 -3.14085 -0.00010 0.00506 -0.00549 -0.00044 -3.14130 D18 -3.12261 0.00004 0.00091 0.00003 0.00094 -3.12166 D19 0.02438 -0.00014 0.00595 -0.00676 -0.00083 0.02356 D20 -0.82770 -0.00013 0.00966 -0.00367 0.00599 -0.82171 D21 -2.98139 0.00000 0.00894 -0.00201 0.00694 -2.97446 D22 1.23180 0.00013 0.00965 -0.00194 0.00771 1.23951 D23 2.28813 -0.00011 0.00869 -0.00231 0.00638 2.29452 D24 0.13444 0.00003 0.00798 -0.00064 0.00733 0.14177 D25 -1.93555 0.00015 0.00868 -0.00058 0.00810 -1.92745 D26 -0.00665 0.00013 -0.00063 0.00403 0.00340 -0.00325 D27 -3.13250 0.00005 0.00088 0.00065 0.00153 -3.13097 D28 -0.00320 0.00002 -0.00026 0.00103 0.00077 -0.00243 D29 -3.13483 -0.00001 -0.00009 0.00003 -0.00006 -3.13490 D30 1.16023 0.00037 0.00151 0.00715 0.00866 1.16889 D31 -1.33487 0.00011 0.00751 0.00004 0.00756 -1.32731 D32 -2.63922 0.00020 0.00796 -0.00004 0.00794 -2.63128 D33 -3.01203 0.00020 0.00208 0.00556 0.00763 -3.00441 D34 0.77606 -0.00005 0.00808 -0.00156 0.00652 0.78258 D35 -0.52829 0.00004 0.00853 -0.00164 0.00690 -0.52139 D36 -0.91720 0.00022 0.00037 0.00709 0.00746 -0.90974 D37 2.87089 -0.00003 0.00637 -0.00002 0.00635 2.87725 D38 1.56654 0.00006 0.00682 -0.00010 0.00673 1.57328 D39 -0.02704 0.00001 0.00570 -0.00665 -0.00098 -0.02801 D40 -2.58260 -0.00021 0.00315 -0.00833 -0.00519 -2.58780 D41 2.45934 0.00010 0.00189 -0.00204 -0.00014 2.45920 D42 -0.09622 -0.00012 -0.00067 -0.00372 -0.00436 -0.10059 D43 0.08141 -0.00011 0.00222 -0.00528 -0.00306 0.07835 D44 2.67062 -0.00011 0.00358 -0.00338 0.00020 2.67081 D45 -2.39296 0.00018 -0.00482 0.00206 -0.00275 -2.39571 D46 0.19625 0.00018 -0.00346 0.00395 0.00050 0.19675 D47 -2.92724 -0.00010 0.00025 0.00306 0.00333 -2.92392 D48 0.23050 -0.00007 -0.00053 0.00418 0.00365 0.23415 D49 -0.29870 0.00017 0.00272 0.00448 0.00720 -0.29150 D50 2.85905 0.00020 0.00194 0.00559 0.00752 2.86657 D51 2.24550 0.00018 0.00305 0.00312 0.00618 2.25168 D52 -0.87994 0.00021 0.00227 0.00424 0.00650 -0.87344 D53 0.10232 -0.00004 -0.00495 -0.00331 -0.00826 0.09406 D54 3.12256 -0.00001 0.00130 -0.00359 -0.00226 3.12030 D55 -2.48001 -0.00010 -0.00727 -0.00406 -0.01133 -2.49133 D56 0.54024 -0.00008 -0.00102 -0.00433 -0.00533 0.53490 D57 1.26720 -0.00007 -0.00670 -0.00398 -0.01068 1.25652 D58 -1.99574 -0.00005 -0.00045 -0.00426 -0.00469 -2.00043 D59 -0.21010 -0.00017 -0.00176 -0.00240 -0.00415 -0.21424 D60 -2.55856 -0.00002 -0.00215 0.00150 -0.00065 -2.55921 D61 2.28155 -0.00012 -0.00172 -0.00240 -0.00411 2.27744 D62 -0.06690 0.00003 -0.00211 0.00150 -0.00062 -0.06752 D63 3.13210 0.00010 -0.00227 0.00355 0.00125 3.13335 D64 -0.19635 0.00006 0.00025 -0.00093 -0.00069 -0.19704 D65 -0.02587 0.00007 -0.00149 0.00243 0.00093 -0.02494 D66 2.92886 0.00003 0.00103 -0.00204 -0.00101 2.92785 D67 -2.82504 -0.00005 -0.00113 -0.00693 -0.00809 -2.83312 D68 0.49823 -0.00005 -0.00995 -0.00005 -0.01001 0.48821 D69 0.49976 -0.00002 -0.00351 -0.00256 -0.00611 0.49366 D70 -2.46016 -0.00001 -0.01232 0.00432 -0.00803 -2.46819 D71 -0.26237 0.00009 0.00482 0.00285 0.00763 -0.25474 D72 2.68506 0.00011 0.01428 -0.00440 0.00983 2.69489 D73 2.74773 0.00007 0.00430 0.00054 0.00482 2.75255 D74 -0.26863 -0.00001 -0.00239 0.00083 -0.00155 -0.27018 D75 -0.08327 0.00001 0.00610 0.00169 0.00779 -0.07547 D76 3.04060 0.00010 0.00440 0.00550 0.00991 3.05050 D77 1.24543 0.00010 0.00656 0.00269 0.00925 1.25468 D78 -1.91389 0.00018 0.00487 0.00650 0.01136 -1.90252 D79 -2.69398 -0.00007 0.00597 -0.00127 0.00470 -2.68928 D80 0.42989 0.00001 0.00427 0.00255 0.00681 0.43670 D81 0.01150 -0.00016 0.00102 -0.00557 -0.00455 0.00695 D82 -3.14091 -0.00012 0.00086 -0.00451 -0.00365 3.13862 D83 -3.12415 0.00002 -0.00148 0.00123 -0.00026 -3.12441 D84 0.00663 0.00005 -0.00164 0.00228 0.00064 0.00726 D85 -2.95998 0.00003 -0.00001 0.00154 0.00154 -2.95845 D86 0.18189 0.00003 -0.00018 0.00147 0.00129 0.18318 D87 0.19288 -0.00000 0.00016 0.00045 0.00060 0.19348 D88 -2.94843 -0.00001 -0.00002 0.00037 0.00036 -2.94808 D89 -3.13322 0.00001 -0.00053 0.00049 -0.00004 -3.13327 D90 0.01947 0.00002 -0.00134 0.00149 0.00014 0.01961 D91 0.00809 0.00001 -0.00036 0.00056 0.00020 0.00829 D92 -3.12241 0.00003 -0.00117 0.00156 0.00039 -3.12202 D93 3.13526 -0.00001 0.00064 -0.00061 0.00003 3.13529 D94 -0.00468 -0.00002 0.00108 -0.00096 0.00012 -0.00456 D95 -0.00606 -0.00001 0.00047 -0.00068 -0.00021 -0.00627 D96 3.13719 -0.00002 0.00092 -0.00103 -0.00011 3.13707 D97 -0.00468 -0.00000 -0.00005 -0.00004 -0.00008 -0.00477 D98 -3.14044 0.00000 -0.00019 0.00026 0.00007 -3.14037 D99 3.12601 -0.00002 0.00076 -0.00103 -0.00027 3.12574 D100 -0.00975 -0.00001 0.00062 -0.00074 -0.00011 -0.00987 D101 -0.00084 -0.00001 0.00036 -0.00039 -0.00003 -0.00087 D102 -3.13937 -0.00000 0.00015 -0.00001 0.00013 -3.13924 D103 3.13492 -0.00001 0.00048 -0.00067 -0.00018 3.13474 D104 -0.00361 -0.00001 0.00027 -0.00029 -0.00002 -0.00363 D105 0.00284 0.00001 -0.00025 0.00027 0.00002 0.00285 D106 -3.14057 0.00001 -0.00036 0.00045 0.00010 -3.14048 D107 3.14137 -0.00000 -0.00003 -0.00011 -0.00014 3.14123 D108 -0.00203 0.00000 -0.00014 0.00008 -0.00007 -0.00210 D109 0.00066 0.00000 -0.00017 0.00027 0.00010 0.00077 D110 3.14059 0.00001 -0.00062 0.00062 0.00000 3.14060 D111 -3.13912 0.00000 -0.00007 0.00009 0.00003 -3.13909 D112 0.00081 0.00001 -0.00051 0.00044 -0.00007 0.00074 Item Value Threshold Converged? Maximum Force 0.001489 0.000002 NO RMS Force 0.000285 0.000001 NO Maximum Displacement 0.070139 0.000006 NO RMS Displacement 0.013138 0.000004 NO Predicted change in Energy=-4.410401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.690719 5.263470 7.290859 2 9 0 -1.116919 8.017799 3.924398 3 9 0 3.887419 9.704312 3.956869 4 8 0 3.116889 5.637553 4.848901 5 1 0 3.294115 5.416518 3.914242 6 7 0 5.278593 7.445939 0.932168 7 7 0 4.380104 6.038481 2.444953 8 7 0 4.979569 7.080480 3.067642 9 7 0 2.055381 7.516819 8.463821 10 7 0 -0.501103 9.390600 15.392007 11 6 0 4.582881 6.306435 1.167659 12 6 0 5.504699 7.906009 2.153447 13 6 0 4.955485 7.177230 4.518443 14 6 0 3.553310 6.929108 5.042663 15 6 0 2.438894 8.027734 4.930792 16 6 0 1.075184 7.556119 4.597862 17 6 0 0.121937 8.435037 4.237954 18 6 0 0.360537 9.855067 4.413807 19 6 0 1.648765 10.254445 4.358765 20 6 0 2.668448 9.394272 4.440858 21 6 0 3.097480 7.555312 6.291571 22 6 0 2.316428 6.888481 7.353335 23 6 0 1.039809 5.482623 8.861024 24 6 0 1.331406 6.732042 9.334099 25 6 0 0.938026 7.287821 10.643802 26 6 0 0.396022 6.474006 11.647222 27 6 0 0.021779 7.010238 12.868814 28 6 0 0.192570 8.379581 13.104742 29 6 0 0.738880 9.203113 12.114023 30 6 0 1.107051 8.654816 10.895332 31 6 0 -0.190516 8.939897 14.368977 32 1 0 4.216182 5.656070 0.387249 33 1 0 6.034298 8.808894 2.416686 34 1 0 0.852025 6.499415 4.662709 35 1 0 -0.465200 10.481669 4.744413 36 1 0 3.736609 8.332254 6.697156 37 1 0 0.479481 4.690548 9.335011 38 1 0 0.271324 5.409653 11.485286 39 1 0 -0.395506 6.372641 13.639225 40 1 0 0.871451 10.262758 12.298467 41 1 0 1.529659 9.286559 10.123673 42 1 0 5.334531 8.155781 4.799339 43 1 0 5.606305 6.408397 4.940736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.177085 0.000000 3 F 5.971772 5.280983 0.000000 4 O 2.852553 4.944229 4.234143 0.000000 5 H 3.741102 5.120935 4.328857 0.976654 0.000000 6 N 7.620299 7.083998 4.022988 4.825352 4.116973 7 N 5.596091 6.026916 3.995867 2.745072 1.930032 8 N 5.652753 6.227339 2.977921 2.953726 2.515205 9 N 2.566399 5.560650 5.334239 4.210236 5.161821 10 N 9.352319 11.565892 12.252343 11.761475 12.725411 11 C 6.851712 6.558666 4.450723 4.018467 3.161738 12 C 6.922605 6.855260 3.016923 4.255938 3.766251 13 C 4.691212 6.159021 2.800407 2.420794 2.495058 14 C 3.361247 4.924104 2.998723 1.376997 1.904847 15 C 3.710908 3.695502 2.420261 2.485829 2.929714 16 C 3.589896 2.339234 3.596425 2.812912 3.157354 17 C 4.673343 1.344310 3.983582 4.143538 4.390781 18 C 5.579388 2.407894 3.559553 5.057095 5.343797 19 C 5.788676 3.583332 2.340029 4.869426 5.129358 20 C 5.112923 4.060838 1.347687 3.805330 4.060949 21 C 2.868814 4.855776 3.270021 2.399891 3.203872 22 C 1.742434 4.982051 4.683257 2.911657 3.866511 23 C 1.713806 5.953895 7.069814 4.520553 5.436627 24 C 2.541779 6.075552 6.654487 4.950036 5.912502 25 C 3.988329 7.064422 7.697624 6.407161 7.371561 26 C 4.703142 8.019620 9.042470 7.370207 8.325635 27 C 6.078663 9.072728 10.080871 8.705342 9.666048 28 C 6.764306 9.280321 9.954416 9.177651 10.142219 29 C 6.299976 8.480502 8.758062 8.435055 9.386369 30 C 4.983385 7.344777 7.548123 7.050011 8.000340 31 C 8.194811 10.526050 11.208295 10.605483 11.569717 32 H 7.361517 6.821374 5.407267 4.595120 3.653392 33 H 7.429285 7.351117 2.789808 4.948166 4.610802 34 H 3.022935 2.593710 4.470257 2.430449 2.774288 35 H 6.193704 2.677278 4.491080 6.025590 6.362184 36 H 3.735717 5.598553 3.068299 3.325885 4.054864 37 H 2.444155 6.549337 8.104090 5.289416 6.150929 38 H 4.430493 8.117676 9.391341 7.224319 8.152178 39 H 6.773799 9.879517 11.099166 9.494581 10.445227 40 H 7.123217 8.894857 8.887642 9.051550 9.982513 41 H 4.923010 6.858946 6.615363 6.607402 7.526457 42 H 5.277358 6.511970 2.280753 3.355870 3.528492 43 H 4.708051 6.987478 3.845207 2.607647 2.717303 6 7 8 9 10 6 N 0.000000 7 N 2.253162 0.000000 8 N 2.187058 1.353833 0.000000 9 N 8.192674 6.619411 6.153049 0.000000 10 N 15.693104 14.236892 13.684457 7.618820 0.000000 11 C 1.355707 1.320756 2.089604 7.815835 15.417232 12 C 1.324503 2.199398 1.339035 7.202090 14.612773 13 C 3.610813 2.434579 1.454222 4.908354 12.365587 14 C 4.487748 2.867909 2.440867 3.780677 11.384469 15 C 4.938761 3.728916 3.289930 3.590323 10.951621 16 C 5.578360 4.226197 4.220430 3.988480 11.061806 17 C 6.204646 5.204836 5.176972 4.737012 11.212233 18 C 6.489452 5.882146 5.553913 4.974185 11.021752 19 C 5.727558 5.375616 4.778630 4.950901 11.273889 20 C 4.787459 4.263184 3.546919 4.481620 11.400602 21 C 5.787263 4.329246 3.763169 2.409590 9.956707 22 C 7.093417 5.391982 5.049390 1.302357 8.878025 23 C 9.202644 7.254827 7.185967 2.308053 7.765335 24 C 9.310337 7.565443 7.259406 1.377461 6.864711 25 C 10.638673 8.979414 8.589252 2.460333 5.388712 26 C 11.815098 10.037149 9.746071 3.738312 4.830606 27 C 13.050189 11.340026 10.983969 4.878127 3.507995 28 C 13.225387 11.689623 11.195820 5.074699 2.595173 29 C 12.195512 10.805754 10.214011 4.230926 3.509685 30 C 10.868660 9.432232 8.873988 2.847211 4.831937 31 C 14.583926 13.095463 12.566120 6.476116 1.160252 32 H 2.151578 2.099346 3.129890 8.565189 16.166083 33 H 2.152331 3.226817 2.126879 7.353168 14.539903 34 H 5.865778 4.192642 4.463014 4.114807 11.194094 35 H 7.532597 6.964654 6.635145 5.383090 10.703409 36 H 6.033104 4.874085 4.035499 2.571491 9.730299 37 H 10.061382 8.031480 8.077281 3.351154 7.729115 38 H 11.856959 9.950131 9.788562 4.092952 5.630901 39 H 13.957674 12.174968 11.880691 5.839588 3.491628 40 H 12.511999 11.280377 10.593000 4.862754 3.494932 41 H 10.095848 8.811231 8.158200 2.482634 5.647137 42 H 3.932177 3.307118 2.069069 4.958783 12.156644 43 H 4.153613 2.805234 2.086378 5.123455 12.466877 11 12 13 14 15 11 C 0.000000 12 C 2.092884 0.000000 13 C 3.482078 2.534948 0.000000 14 C 4.057510 3.620749 1.517388 0.000000 15 C 4.660549 4.138553 2.688237 1.568890 0.000000 16 C 5.062800 5.071311 3.899565 2.594629 1.480867 17 C 5.818736 5.796479 5.002394 3.832714 2.452389 18 C 6.399880 5.947308 5.319334 4.376128 2.815314 19 C 5.863359 5.024621 4.519862 3.892669 2.431000 20 C 4.890156 3.935924 3.186195 2.687412 1.469747 21 C 5.479104 4.800184 2.595980 1.469587 1.583868 22 C 6.613484 6.183791 3.883892 2.621209 2.679853 23 C 8.509988 8.414252 6.087875 4.794777 4.886896 24 C 8.800226 8.387869 6.043400 4.836540 4.721701 25 C 10.200264 9.660373 7.326134 6.192023 5.953030 26 C 11.286236 10.875707 8.491333 7.334562 7.190121 27 C 12.578395 12.069959 9.700414 8.586439 8.360020 28 C 12.886688 12.180881 9.892196 8.854127 8.484293 29 C 11.957841 11.117940 8.920583 7.943315 7.474649 30 C 10.593579 9.814305 7.593315 6.573887 6.143516 31 C 14.282691 13.517529 11.252616 10.248886 9.839979 32 H 1.080039 3.137190 4.463996 4.871642 5.424695 33 H 3.151029 1.079339 2.871158 4.072426 4.456216 34 H 5.115849 5.470127 4.161567 2.761511 2.219410 35 H 7.463838 6.999059 6.352496 5.371970 3.806612 36 H 5.949408 4.894193 2.750733 2.177100 2.212880 37 H 9.281951 9.336320 7.029760 5.734442 5.862871 38 H 11.218162 10.986502 8.579195 7.388340 7.383366 39 H 13.428652 13.003336 10.605147 9.476481 9.306448 40 H 12.382330 11.399241 9.312819 8.423318 7.857153 41 H 9.920358 9.012845 6.899577 5.955620 5.420089 42 H 4.144172 2.663098 1.086343 2.176392 2.901445 43 H 3.910742 3.165777 1.092246 2.120452 3.557364 16 17 18 19 20 16 C 0.000000 17 C 1.345626 0.000000 18 C 2.414489 1.450634 0.000000 19 C 2.768957 2.378244 1.349839 0.000000 20 C 2.437611 2.728739 2.353618 1.336559 0.000000 21 C 2.637865 3.720902 4.038035 3.622130 2.644046 22 C 3.095005 4.112568 4.611612 4.554441 3.858164 23 C 4.740800 5.561655 6.273549 6.588736 6.123016 24 C 4.814217 5.507603 5.908057 6.104259 5.728783 25 C 6.053444 6.558734 6.762919 6.986250 6.775545 26 C 7.164196 7.669290 7.984680 8.305582 8.100837 27 C 8.355614 8.748247 8.927202 9.251642 9.149804 28 C 8.592095 8.867242 8.816894 9.062435 9.067660 29 C 7.701841 7.937444 7.737022 7.878909 7.914369 30 C 6.392674 6.733456 6.633856 6.751220 6.681691 31 C 9.949449 10.148406 10.012323 10.262326 10.341551 32 H 5.586172 6.270042 6.979309 6.596183 5.727249 33 H 5.560556 6.197806 6.105288 5.009410 3.971006 34 H 1.081956 2.111890 3.400576 3.850640 3.424735 35 H 3.309547 2.188591 1.088012 2.160834 3.330814 36 H 3.477442 4.373110 4.350920 3.677225 2.712882 37 H 5.568387 6.334747 7.134749 7.555606 7.132273 38 H 7.258795 7.854876 8.353171 8.726777 8.440814 39 H 9.236330 9.638730 9.889753 10.265202 10.155197 40 H 8.164969 8.299048 7.911706 7.977665 8.107125 41 H 5.808232 6.111338 5.855990 5.846807 5.796795 42 H 4.306068 5.250168 5.270372 4.264195 2.961480 43 H 4.686778 5.888927 6.298831 5.549135 4.218570 21 22 23 24 25 21 C 0.000000 22 C 1.477176 0.000000 23 C 3.890005 2.424730 0.000000 24 C 3.613000 2.217694 1.367435 0.000000 25 C 4.865872 3.589796 2.539172 1.476130 0.000000 26 C 6.095088 4.721993 3.026583 2.508399 1.401040 27 C 7.281289 5.975010 4.408217 3.779778 2.422238 28 C 7.452330 6.309741 5.207621 4.269552 2.793541 29 C 6.494551 5.523616 4.951223 3.766332 2.422716 30 C 5.134719 4.138632 3.769050 2.486934 1.400183 31 C 8.830203 7.727375 6.618459 5.704461 4.228463 32 H 6.302351 7.324906 9.051204 9.461806 10.890629 33 H 5.021066 6.471557 8.805594 8.618649 9.796484 34 H 2.968195 3.087931 4.323769 4.701681 6.033445 35 H 4.863121 5.239745 6.648458 6.192956 6.853649 36 H 1.084722 2.128841 4.480563 3.911412 4.949639 37 H 4.931867 3.483148 1.079821 2.212120 2.944320 38 H 6.290126 4.841735 2.735442 2.738629 2.163353 39 H 8.221173 6.865354 5.067886 4.652473 3.404177 40 H 6.954730 6.158574 5.890166 4.633032 3.404791 41 H 4.487793 3.747607 4.037841 2.681098 2.148376 42 H 2.755307 4.151854 6.487503 6.214184 7.364805 43 H 3.071542 4.107847 6.089220 6.138497 7.422343 26 27 28 29 30 26 C 0.000000 27 C 1.385600 0.000000 28 C 2.407690 1.399975 0.000000 29 C 2.789889 2.427477 1.399352 0.000000 30 C 2.413883 2.788742 2.406973 1.386141 0.000000 31 C 3.719220 2.453394 1.434922 2.453137 3.719027 32 H 11.918458 13.236927 13.614022 12.735398 11.361293 33 H 11.065472 12.191494 12.187889 11.056003 9.807596 34 H 6.999429 8.263801 8.673974 7.927475 6.599726 35 H 8.028190 8.848382 8.645608 7.575992 6.606298 36 H 6.254260 7.323732 7.322541 6.251978 4.964203 37 H 2.921303 4.251849 5.282248 5.305981 4.306259 38 H 1.083799 2.130327 3.383683 3.873533 3.402582 39 H 2.145895 1.083600 2.158543 3.409493 3.872331 40 H 3.873602 3.409710 2.158082 1.083717 2.147038 41 H 3.393639 3.871838 3.390750 2.143312 1.083122 42 H 8.608760 9.729030 9.770853 8.701811 7.435170 43 H 8.492839 9.716149 9.992251 9.108145 7.794030 31 32 33 34 35 31 C 0.000000 32 H 15.023024 0.000000 33 H 13.476748 4.167069 0.000000 34 H 10.062529 5.505301 6.101989 0.000000 35 H 9.751141 8.011655 7.103517 4.195248 0.000000 36 H 8.639930 6.870726 4.881494 3.977323 5.107679 37 H 6.621683 9.744619 9.781614 5.024061 7.450039 38 H 4.581659 11.780876 11.269703 6.933422 8.468009 39 H 2.676819 14.049769 13.161424 9.063677 9.798298 40 H 2.676705 13.201739 11.243589 8.512810 7.674522 41 H 4.593668 10.732931 8.939664 6.168427 5.860392 42 H 11.077859 5.192861 2.567736 4.780699 6.248971 43 H 11.353562 4.820029 3.509472 4.763272 7.313908 36 37 38 39 40 36 H 0.000000 37 H 5.552403 0.000000 38 H 6.593632 2.276867 0.000000 39 H 8.313049 4.703329 2.451829 0.000000 40 H 6.581084 6.323388 4.957221 4.305325 0.000000 41 H 4.185971 4.779976 4.297417 4.955429 2.473041 42 H 2.487208 7.493441 8.824917 10.684404 8.977491 43 H 3.206555 6.967422 8.502390 10.568194 9.560918 41 42 43 41 H 0.000000 42 H 6.641102 0.000000 43 H 7.194838 1.774037 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251078 0.0642511 0.0619002 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9605160632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9263857695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-60286.chk" B after Tr= 0.010128 -0.003299 0.002565 Rot= 1.000000 0.000046 0.000084 -0.000251 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2877 1871. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1812 1317. Error on total polarization charges = 0.00999 SCF Done: E(RwB97XD) = -1754.31490658 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000277949 -0.000025170 -0.000181877 2 9 0.000756101 0.000324227 0.000205470 3 9 0.000997833 0.000297284 -0.000272286 4 8 0.000323183 0.000558054 0.000659594 5 1 0.000093389 -0.000281958 -0.000979141 6 7 -0.000272737 -0.000270451 0.001467121 7 7 -0.000258426 -0.000115214 -0.000129061 8 7 -0.000171717 0.000157545 0.001508650 9 7 -0.000082426 -0.000494748 -0.000367743 10 7 0.000197225 -0.000156659 -0.000585244 11 6 0.000236397 0.000237209 -0.000538185 12 6 0.000365854 -0.000078976 -0.001439794 13 6 0.000065628 -0.000234557 -0.000438066 14 6 -0.000449091 -0.000245746 -0.000013731 15 6 -0.000570378 0.000557218 -0.000360233 16 6 0.000539938 -0.000521724 0.000134759 17 6 -0.001116523 0.000316243 -0.000281433 18 6 0.000550096 -0.001067634 -0.000020880 19 6 0.000174444 0.000579124 -0.000176789 20 6 -0.001270576 -0.000233096 0.000481637 21 6 0.000283969 -0.000188939 0.000147234 22 6 -0.000210110 0.000173562 0.000442980 23 6 0.000112216 0.000209476 -0.000189074 24 6 -0.000019229 0.000201326 0.000148393 25 6 0.000044104 -0.000191022 0.000054251 26 6 0.000052505 0.000613310 0.000050917 27 6 0.000278368 0.000224330 -0.000605079 28 6 -0.000016888 0.000325220 0.000235153 29 6 -0.000077749 -0.000913755 -0.000263467 30 6 -0.000064777 0.000079266 0.000085360 31 6 -0.000328246 0.000118406 0.000866039 32 1 -0.000021831 -0.000062109 -0.000178588 33 1 -0.000077080 0.000303387 -0.000072063 34 1 -0.000167186 -0.000063317 0.000127127 35 1 -0.000160246 0.000130017 0.000002456 36 1 0.000025674 0.000187218 0.000178855 37 1 -0.000169827 -0.000024136 0.000198624 38 1 0.000039880 -0.000285696 -0.000135756 39 1 -0.000088865 0.000030235 0.000257730 40 1 -0.000039780 0.000165699 0.000179156 41 1 0.000105460 -0.000083727 -0.000212174 42 1 -0.000067696 0.000140516 -0.000008978 43 1 0.000181170 -0.000390240 0.000018134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508650 RMS 0.000425611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069335 RMS 0.000221304 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.19D-05 DEPred=-4.41D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 5.0454D-01 1.5997D-01 Trust test= 9.50D-01 RLast= 5.33D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00396 0.00944 0.01065 0.01089 0.01136 Eigenvalues --- 0.01442 0.01562 0.01598 0.01612 0.01650 Eigenvalues --- 0.01769 0.01787 0.01843 0.01867 0.02006 Eigenvalues --- 0.02075 0.02099 0.02105 0.02137 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02215 Eigenvalues --- 0.02217 0.02253 0.02375 0.02386 0.02462 Eigenvalues --- 0.02493 0.02536 0.02568 0.02607 0.02697 Eigenvalues --- 0.02852 0.03570 0.04594 0.05104 0.05630 Eigenvalues --- 0.06543 0.09171 0.09237 0.10745 0.12395 Eigenvalues --- 0.12862 0.15793 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16032 0.16112 Eigenvalues --- 0.16232 0.17465 0.17937 0.20360 0.20883 Eigenvalues --- 0.22013 0.22672 0.23024 0.23147 0.23428 Eigenvalues --- 0.23733 0.24140 0.24400 0.24516 0.24580 Eigenvalues --- 0.24914 0.24997 0.24999 0.25000 0.25177 Eigenvalues --- 0.28794 0.29800 0.30442 0.30502 0.31115 Eigenvalues --- 0.32580 0.33365 0.33431 0.34433 0.34949 Eigenvalues --- 0.35000 0.35116 0.35128 0.35305 0.35378 Eigenvalues --- 0.35402 0.35426 0.35499 0.35551 0.35702 Eigenvalues --- 0.35912 0.35927 0.36091 0.37839 0.40187 Eigenvalues --- 0.40953 0.41930 0.42564 0.45789 0.46023 Eigenvalues --- 0.46767 0.47930 0.48245 0.48522 0.49011 Eigenvalues --- 0.49733 0.51129 0.52059 0.52933 0.54303 Eigenvalues --- 0.55186 0.56422 0.57855 0.59527 0.60873 Eigenvalues --- 0.61970 0.65497 1.28599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.32007388D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73112 -0.30307 -0.04290 -0.40413 0.01898 Iteration 1 RMS(Cart)= 0.01720890 RMS(Int)= 0.00005704 Iteration 2 RMS(Cart)= 0.00011464 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29272 -0.00008 -0.00074 -0.00007 -0.00081 3.29191 R2 3.23862 0.00024 -0.00060 0.00087 0.00027 3.23889 R3 2.54038 -0.00085 0.00226 -0.00191 0.00035 2.54073 R4 2.54676 0.00107 -0.00173 0.00219 0.00046 2.54722 R5 1.84561 0.00102 -0.00053 0.00184 0.00131 1.84692 R6 2.60215 -0.00034 -0.00136 -0.00022 -0.00158 2.60057 R7 2.56191 -0.00050 0.00021 -0.00094 -0.00073 2.56119 R8 2.50295 -0.00092 0.00115 -0.00155 -0.00040 2.50255 R9 2.55837 0.00051 -0.00184 0.00168 -0.00017 2.55821 R10 2.49587 0.00018 0.00019 0.00017 0.00036 2.49623 R11 2.53041 0.00065 -0.00107 0.00129 0.00023 2.53064 R12 2.74808 -0.00063 0.00103 -0.00179 -0.00075 2.74733 R13 2.46110 -0.00054 0.00071 -0.00094 -0.00024 2.46086 R14 2.60302 -0.00031 -0.00071 -0.00031 -0.00102 2.60201 R15 2.19256 -0.00063 0.00018 -0.00048 -0.00030 2.19226 R16 2.04098 0.00018 -0.00027 0.00055 0.00027 2.04125 R17 2.03965 0.00020 -0.00015 0.00052 0.00037 2.04002 R18 2.86745 -0.00014 -0.00041 -0.00020 -0.00061 2.86684 R19 2.05289 0.00010 -0.00006 0.00016 0.00010 2.05299 R20 2.06405 0.00039 -0.00005 0.00099 0.00094 2.06498 R21 2.96477 0.00014 0.00627 -0.00097 0.00531 2.97008 R22 2.77712 0.00026 -0.00221 0.00076 -0.00148 2.77564 R23 2.79843 -0.00014 -0.00304 0.00058 -0.00247 2.79596 R24 2.77742 0.00011 -0.00422 0.00186 -0.00234 2.77508 R25 2.99308 0.00019 0.00381 0.00022 0.00405 2.99713 R26 2.54286 0.00026 -0.00003 0.00043 0.00038 2.54325 R27 2.04460 0.00010 -0.00021 0.00034 0.00013 2.04473 R28 2.74130 -0.00040 -0.00307 -0.00024 -0.00331 2.73799 R29 2.55083 0.00001 0.00406 -0.00122 0.00285 2.55368 R30 2.05604 0.00020 0.00004 0.00049 0.00053 2.05657 R31 2.52573 -0.00019 0.00450 -0.00157 0.00295 2.52868 R32 2.79146 -0.00001 -0.00018 -0.00000 -0.00019 2.79127 R33 2.04983 0.00022 -0.00014 0.00057 0.00043 2.05026 R34 2.58408 -0.00007 0.00036 -0.00021 0.00015 2.58423 R35 2.04057 0.00019 -0.00025 0.00056 0.00030 2.04087 R36 2.78948 -0.00012 0.00035 -0.00040 -0.00005 2.78943 R37 2.64758 -0.00033 0.00015 -0.00066 -0.00051 2.64707 R38 2.64596 -0.00023 -0.00069 -0.00019 -0.00088 2.64509 R39 2.61840 -0.00002 0.00057 -0.00023 0.00033 2.61874 R40 2.04808 0.00030 -0.00028 0.00081 0.00053 2.04861 R41 2.64557 -0.00020 -0.00037 -0.00024 -0.00061 2.64496 R42 2.04771 0.00020 -0.00026 0.00056 0.00030 2.04801 R43 2.64439 -0.00018 -0.00017 -0.00028 -0.00046 2.64394 R44 2.71161 0.00027 0.00026 0.00049 0.00075 2.71236 R45 2.61943 0.00003 0.00070 -0.00017 0.00053 2.61996 R46 2.04793 0.00019 -0.00035 0.00057 0.00021 2.04814 R47 2.04680 0.00014 0.00002 0.00034 0.00036 2.04716 A1 1.55508 -0.00018 -0.00074 -0.00013 -0.00087 1.55420 A2 1.86442 0.00015 -0.00090 0.00135 0.00045 1.86488 A3 1.79199 0.00073 -0.00320 0.00337 0.00017 1.79216 A4 1.79331 0.00004 -0.00172 0.00158 -0.00014 1.79316 A5 1.91149 -0.00033 0.00096 -0.00107 -0.00010 1.91138 A6 2.09756 -0.00004 0.00129 -0.00076 0.00052 2.09808 A7 2.27391 0.00037 -0.00228 0.00183 -0.00044 2.27347 A8 1.94894 0.00025 -0.00078 0.00086 0.00008 1.94902 A9 2.00127 -0.00027 0.00268 -0.00260 0.00008 2.00135 A10 2.15899 0.00006 -0.00133 0.00089 -0.00044 2.15854 A11 2.12293 0.00021 -0.00134 0.00171 0.00037 2.12329 A12 1.92669 -0.00016 0.00128 -0.00127 0.00000 1.92669 A13 2.21331 -0.00004 -0.00079 0.00007 -0.00072 2.21259 A14 2.14318 0.00020 -0.00049 0.00122 0.00073 2.14391 A15 1.92739 -0.00042 0.00132 -0.00276 -0.00144 1.92595 A16 1.88821 0.00014 -0.00118 0.00104 -0.00014 1.88807 A17 1.90606 0.00006 0.00093 -0.00092 0.00001 1.90607 A18 1.96101 0.00006 -0.00124 0.00081 -0.00043 1.96059 A19 1.87752 0.00014 0.00097 0.00013 0.00110 1.87862 A20 1.90306 0.00003 -0.00076 0.00169 0.00093 1.90399 A21 1.97973 -0.00035 0.00236 -0.00309 -0.00076 1.97897 A22 2.00606 0.00015 0.00084 -0.00090 -0.00007 2.00599 A23 2.00529 0.00030 -0.00034 0.00224 0.00189 2.00718 A24 2.11443 0.00011 -0.00539 0.00340 -0.00198 2.11245 A25 2.10661 0.00002 0.00089 0.00011 0.00099 2.10761 A26 2.03437 -0.00020 -0.00067 -0.00186 -0.00252 2.03185 A27 2.16991 -0.00000 -0.00026 0.00090 0.00064 2.17055 A28 1.94442 0.00022 0.00231 0.00073 0.00301 1.94744 A29 2.07268 -0.00005 -0.00038 -0.00030 -0.00067 2.07201 A30 2.09298 -0.00014 -0.00100 -0.00018 -0.00117 2.09181 A31 2.09957 -0.00030 -0.00187 -0.00010 -0.00203 2.09754 A32 2.08002 0.00026 0.00118 0.00056 0.00177 2.08179 A33 2.10347 0.00004 0.00070 -0.00048 0.00025 2.10373 A34 2.10888 0.00011 -0.00222 0.00100 -0.00119 2.10769 A35 2.07565 -0.00005 -0.00078 -0.00014 -0.00091 2.07474 A36 2.08340 -0.00006 0.00286 -0.00100 0.00181 2.08521 A37 2.02824 0.00055 0.00622 0.00055 0.00675 2.03499 A38 2.06664 -0.00026 -0.00226 -0.00032 -0.00258 2.06406 A39 2.17280 -0.00027 -0.00307 -0.00013 -0.00322 2.16958 A40 2.13551 -0.00051 -0.01035 0.00125 -0.00911 2.12640 A41 2.06562 -0.00006 -0.00274 0.00102 -0.00172 2.06390 A42 2.11757 -0.00009 -0.00361 -0.00001 -0.00364 2.11394 A43 2.09405 0.00016 0.00721 -0.00106 0.00611 2.10015 A44 2.19259 -0.00004 0.00071 0.00019 0.00089 2.19348 A45 2.02662 0.00016 -0.00038 0.00131 0.00093 2.02756 A46 2.13214 0.00002 -0.00218 0.00018 -0.00200 2.13014 A47 1.93115 0.00005 -0.00298 0.00048 -0.00250 1.92864 A48 1.94563 -0.00011 0.00154 -0.00116 0.00035 1.94598 A49 1.99165 0.00008 0.00101 -0.00024 0.00077 1.99242 A50 2.19580 0.00015 -0.00041 0.00070 0.00029 2.19609 A51 2.09563 -0.00022 -0.00061 -0.00045 -0.00106 2.09457 A52 1.93137 0.00001 0.00077 -0.00008 0.00068 1.93205 A53 2.10069 0.00017 -0.00177 0.00141 -0.00036 2.10033 A54 2.25108 -0.00018 0.00100 -0.00133 -0.00032 2.25076 A55 1.99771 -0.00015 -0.00024 -0.00042 -0.00067 1.99704 A56 2.07845 -0.00008 0.00006 -0.00024 -0.00018 2.07826 A57 2.20699 0.00023 0.00017 0.00067 0.00084 2.20784 A58 2.11746 0.00020 0.00016 0.00058 0.00074 2.11821 A59 2.08840 -0.00010 -0.00000 -0.00029 -0.00029 2.08811 A60 2.07732 -0.00010 -0.00016 -0.00029 -0.00045 2.07687 A61 2.10728 0.00009 0.00002 0.00026 0.00028 2.10756 A62 2.10359 -0.00016 0.00031 -0.00085 -0.00054 2.10305 A63 2.07226 0.00007 -0.00034 0.00059 0.00025 2.07252 A64 2.08767 0.00020 -0.00020 0.00075 0.00056 2.08822 A65 2.09799 0.00009 -0.00025 0.00075 0.00049 2.09849 A66 2.09751 -0.00029 0.00045 -0.00150 -0.00105 2.09646 A67 2.09896 -0.00042 0.00042 -0.00160 -0.00118 2.09778 A68 2.09191 0.00011 0.00002 0.00038 0.00039 2.09231 A69 2.09231 0.00032 -0.00044 0.00123 0.00079 2.09310 A70 2.08675 0.00033 -0.00051 0.00140 0.00089 2.08764 A71 2.09752 -0.00033 0.00068 -0.00168 -0.00101 2.09651 A72 2.09892 -0.00000 -0.00016 0.00029 0.00012 2.09904 A73 2.10837 -0.00009 0.00042 -0.00052 -0.00009 2.10828 A74 2.08123 -0.00016 0.00036 -0.00100 -0.00064 2.08059 A75 2.09358 0.00025 -0.00078 0.00151 0.00073 2.09431 A76 3.13933 0.00022 -0.00324 0.01281 0.00957 3.14891 A77 3.14152 0.00000 0.00007 -0.00000 0.00007 3.14158 D1 0.00606 0.00006 0.00021 0.00044 0.00065 0.00671 D2 3.13285 0.00005 -0.00094 0.00126 0.00032 3.13317 D3 -0.00706 -0.00007 0.00015 -0.00084 -0.00069 -0.00774 D4 3.12532 -0.00004 -0.00025 -0.00082 -0.00107 3.12425 D5 -0.85494 -0.00003 -0.00671 0.00064 -0.00606 -0.86100 D6 1.68291 -0.00011 -0.01186 0.00103 -0.01083 1.67207 D7 2.90553 0.00002 -0.01108 0.00166 -0.00942 2.89612 D8 -0.00833 0.00005 -0.00040 0.00170 0.00131 -0.00702 D9 3.13426 0.00000 -0.00063 0.00055 -0.00008 3.13418 D10 0.00671 -0.00002 0.00102 -0.00143 -0.00041 0.00629 D11 -3.13869 0.00011 -0.00095 0.00407 0.00311 -3.13558 D12 -0.00176 0.00004 0.00100 0.00026 0.00126 -0.00051 D13 3.11930 0.00004 -0.00030 0.00054 0.00023 3.11954 D14 0.00638 -0.00006 -0.00036 -0.00125 -0.00161 0.00477 D15 -3.13618 -0.00001 -0.00014 -0.00012 -0.00025 -3.13644 D16 -0.00333 -0.00002 -0.00133 0.00080 -0.00054 -0.00387 D17 -3.14130 -0.00014 0.00054 -0.00444 -0.00390 3.13799 D18 -3.12166 0.00000 0.00009 0.00052 0.00060 -3.12106 D19 0.02356 -0.00012 0.00197 -0.00472 -0.00276 0.02080 D20 -0.82171 -0.00002 0.00955 -0.00201 0.00754 -0.81417 D21 -2.97446 0.00008 0.01103 -0.00195 0.00908 -2.96538 D22 1.23951 -0.00007 0.01209 -0.00405 0.00804 1.24755 D23 2.29452 -0.00004 0.00800 -0.00171 0.00629 2.30080 D24 0.14177 0.00006 0.00947 -0.00164 0.00783 0.14960 D25 -1.92745 -0.00009 0.01053 -0.00375 0.00678 -1.92066 D26 -0.00325 -0.00004 -0.00051 0.00008 -0.00043 -0.00367 D27 -3.13097 -0.00003 0.00057 -0.00070 -0.00012 -3.13109 D28 -0.00243 -0.00002 0.00063 -0.00076 -0.00013 -0.00256 D29 -3.13490 -0.00001 0.00149 -0.00093 0.00056 -3.13433 D30 1.16889 -0.00003 0.00345 0.00057 0.00402 1.17291 D31 -1.32731 0.00007 0.00635 0.00201 0.00835 -1.31896 D32 -2.63128 0.00002 0.00767 0.00021 0.00789 -2.62339 D33 -3.00441 -0.00010 0.00204 0.00051 0.00255 -3.00186 D34 0.78258 -0.00001 0.00494 0.00195 0.00687 0.78945 D35 -0.52139 -0.00006 0.00625 0.00015 0.00641 -0.51497 D36 -0.90974 0.00006 0.00099 0.00318 0.00417 -0.90557 D37 2.87725 0.00015 0.00389 0.00461 0.00850 2.88574 D38 1.57328 0.00010 0.00521 0.00282 0.00804 1.58131 D39 -0.02801 0.00022 0.00034 0.00226 0.00258 -0.02544 D40 -2.58780 0.00012 -0.00311 0.00256 -0.00055 -2.58835 D41 2.45920 -0.00004 -0.00215 0.00009 -0.00206 2.45713 D42 -0.10059 -0.00015 -0.00560 0.00039 -0.00519 -0.10578 D43 0.07835 -0.00004 -0.00311 0.00175 -0.00136 0.07699 D44 2.67081 -0.00003 0.00128 0.00215 0.00344 2.67425 D45 -2.39571 0.00014 -0.00835 0.00399 -0.00436 -2.40007 D46 0.19675 0.00016 -0.00396 0.00440 0.00044 0.19719 D47 -2.92392 0.00005 0.00540 0.00214 0.00756 -2.91636 D48 0.23415 0.00008 0.00503 0.00343 0.00846 0.24261 D49 -0.29150 0.00009 0.00772 0.00207 0.00980 -0.28170 D50 2.86657 0.00012 0.00736 0.00336 0.01070 2.87727 D51 2.25168 0.00009 0.00884 0.00241 0.01126 2.26294 D52 -0.87344 0.00012 0.00847 0.00371 0.01216 -0.86128 D53 0.09406 -0.00007 -0.01053 -0.00330 -0.01384 0.08022 D54 3.12030 -0.00005 -0.00287 -0.00377 -0.00663 3.11366 D55 -2.49133 -0.00005 -0.01302 -0.00226 -0.01528 -2.50662 D56 0.53490 -0.00003 -0.00535 -0.00274 -0.00808 0.52683 D57 1.25652 -0.00009 -0.01441 -0.00257 -0.01698 1.23954 D58 -2.00043 -0.00007 -0.00674 -0.00304 -0.00977 -2.01020 D59 -0.21424 -0.00015 -0.00408 -0.00196 -0.00602 -0.22026 D60 -2.55921 -0.00006 -0.00036 -0.00086 -0.00122 -2.56042 D61 2.27744 -0.00002 -0.00170 -0.00128 -0.00298 2.27446 D62 -0.06752 0.00008 0.00201 -0.00018 0.00182 -0.06570 D63 3.13335 0.00004 0.00151 -0.00082 0.00064 3.13400 D64 -0.19704 0.00005 0.00053 -0.00169 -0.00119 -0.19824 D65 -0.02494 0.00002 0.00188 -0.00212 -0.00026 -0.02520 D66 2.92785 0.00002 0.00091 -0.00299 -0.00210 2.92576 D67 -2.83312 0.00006 -0.00979 0.00113 -0.00871 -2.84184 D68 0.48821 -0.00003 -0.01448 0.00058 -0.01393 0.47429 D69 0.49366 0.00004 -0.00867 0.00186 -0.00687 0.48678 D70 -2.46819 -0.00005 -0.01336 0.00131 -0.01209 -2.48028 D71 -0.25474 -0.00003 0.01043 -0.00244 0.00795 -0.24679 D72 2.69489 0.00007 0.01562 -0.00187 0.01368 2.70857 D73 2.75255 0.00007 0.00510 0.00256 0.00766 2.76021 D74 -0.27018 0.00005 -0.00290 0.00298 0.00009 -0.27009 D75 -0.07547 0.00010 0.01341 0.00037 0.01379 -0.06168 D76 3.05050 0.00009 0.01220 0.00124 0.01345 3.06396 D77 1.25468 0.00005 0.01522 -0.00020 0.01501 1.26969 D78 -1.90252 0.00004 0.01402 0.00066 0.01467 -1.88785 D79 -2.68928 0.00001 0.00970 -0.00066 0.00903 -2.68025 D80 0.43670 0.00000 0.00849 0.00021 0.00869 0.44540 D81 0.00695 0.00006 -0.00047 0.00108 0.00061 0.00757 D82 3.13862 0.00005 -0.00140 0.00126 -0.00014 3.13848 D83 -3.12441 0.00003 -0.00001 0.00104 0.00104 -3.12337 D84 0.00726 0.00002 -0.00094 0.00122 0.00028 0.00754 D85 -2.95845 -0.00000 0.00077 0.00005 0.00083 -2.95762 D86 0.18318 0.00001 0.00035 0.00065 0.00100 0.18419 D87 0.19348 0.00001 0.00175 -0.00013 0.00162 0.19510 D88 -2.94808 0.00002 0.00133 0.00046 0.00179 -2.94628 D89 -3.13327 0.00001 -0.00035 0.00074 0.00038 -3.13288 D90 0.01961 0.00002 -0.00045 0.00120 0.00075 0.02036 D91 0.00829 0.00000 0.00006 0.00015 0.00021 0.00850 D92 -3.12202 0.00002 -0.00003 0.00060 0.00057 -3.12145 D93 3.13529 -0.00002 0.00031 -0.00078 -0.00047 3.13482 D94 -0.00456 -0.00003 0.00069 -0.00129 -0.00060 -0.00516 D95 -0.00627 -0.00001 -0.00010 -0.00020 -0.00030 -0.00657 D96 3.13707 -0.00002 0.00028 -0.00071 -0.00043 3.13665 D97 -0.00477 0.00000 -0.00007 0.00011 0.00003 -0.00473 D98 -3.14037 0.00000 0.00005 0.00007 0.00012 -3.14025 D99 3.12574 -0.00001 0.00002 -0.00035 -0.00033 3.12541 D100 -0.00987 -0.00001 0.00015 -0.00039 -0.00024 -0.01011 D101 -0.00087 -0.00001 0.00012 -0.00031 -0.00019 -0.00105 D102 -3.13924 -0.00001 0.00027 -0.00038 -0.00011 -3.13936 D103 3.13474 -0.00001 -0.00001 -0.00026 -0.00027 3.13447 D104 -0.00363 -0.00001 0.00014 -0.00033 -0.00020 -0.00383 D105 0.00285 0.00000 -0.00015 0.00025 0.00010 0.00295 D106 -3.14048 0.00001 -0.00003 0.00022 0.00020 -3.14028 D107 3.14123 0.00000 -0.00030 0.00033 0.00003 3.14125 D108 -0.00210 0.00001 -0.00017 0.00030 0.00013 -0.00198 D109 0.00077 0.00000 0.00015 0.00000 0.00015 0.00091 D110 3.14060 0.00001 -0.00024 0.00051 0.00027 3.14087 D111 -3.13909 0.00000 0.00002 0.00003 0.00005 -3.13904 D112 0.00074 0.00001 -0.00037 0.00054 0.00018 0.00092 Item Value Threshold Converged? Maximum Force 0.001069 0.000002 NO RMS Force 0.000221 0.000001 NO Maximum Displacement 0.080797 0.000006 NO RMS Displacement 0.017215 0.000004 NO Predicted change in Energy=-3.306715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712330 5.247108 7.301387 2 9 0 -1.108097 8.017833 3.935426 3 9 0 3.901729 9.702990 3.988463 4 8 0 3.120448 5.630105 4.845994 5 1 0 3.286762 5.415934 3.907019 6 7 0 5.257930 7.467273 0.928842 7 7 0 4.355677 6.054560 2.434310 8 7 0 4.971412 7.083434 3.062732 9 7 0 2.062263 7.507576 8.465417 10 7 0 -0.522750 9.418355 15.371269 11 6 0 4.552690 6.332828 1.158123 12 6 0 5.498239 7.912602 2.152640 13 6 0 4.959273 7.166749 4.514115 14 6 0 3.559928 6.918923 5.045065 15 6 0 2.445938 8.022607 4.939467 16 6 0 1.082491 7.552228 4.609547 17 6 0 0.132283 8.433289 4.246109 18 6 0 0.372878 9.851888 4.416249 19 6 0 1.661297 10.256832 4.370035 20 6 0 2.677086 9.390103 4.456728 21 6 0 3.110297 7.541757 6.296981 22 6 0 2.329292 6.875187 7.358806 23 6 0 1.055241 5.471271 8.868424 24 6 0 1.339616 6.724092 9.337112 25 6 0 0.939549 7.284903 10.642606 26 6 0 0.399238 6.474653 11.649440 27 6 0 0.018372 7.016270 12.866801 28 6 0 0.180433 8.387567 13.095508 29 6 0 0.725189 9.207239 12.101079 30 6 0 1.100275 8.653805 10.886506 31 6 0 -0.209794 8.953381 14.355553 32 1 0 4.173426 5.694480 0.373606 33 1 0 6.036976 8.809100 2.419933 34 1 0 0.855480 6.496614 4.679680 35 1 0 -0.456833 10.480939 4.732873 36 1 0 3.750934 8.317885 6.702351 37 1 0 0.496319 4.678979 9.344073 38 1 0 0.281364 5.408347 11.493474 39 1 0 -0.397605 6.381355 13.640354 40 1 0 0.851286 10.268754 12.279891 41 1 0 1.522093 9.282840 10.111942 42 1 0 5.342930 8.141861 4.800851 43 1 0 5.611116 6.391505 4.924219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.192439 0.000000 3 F 5.968569 5.285917 0.000000 4 O 2.856298 4.940747 4.234873 0.000000 5 H 3.745541 5.107394 4.331705 0.977346 0.000000 6 N 7.622975 7.061797 4.024797 4.825775 4.118620 7 N 5.597115 5.996717 3.991554 2.742658 1.928547 8 N 5.653309 6.212498 2.977125 2.952669 2.516231 9 N 2.566542 5.552690 5.314753 4.212466 5.162690 10 N 9.355099 11.536143 12.215780 11.764571 12.726382 11 C 6.854643 6.526651 4.448884 4.018151 3.162230 12 C 6.924418 6.843470 3.020692 4.256506 3.768532 13 C 4.690047 6.154040 2.797718 2.419234 2.496239 14 C 3.361484 4.922333 2.997376 1.376162 1.904926 15 C 3.717559 3.693141 2.418144 2.487522 2.927060 16 C 3.599483 2.338782 3.599948 2.811358 3.148986 17 C 4.688606 1.344496 3.985881 4.140874 4.378374 18 C 5.596620 2.405875 3.557803 5.055420 5.331766 19 C 5.804547 3.587694 2.339203 4.874655 5.127457 20 C 5.117348 4.059863 1.347932 3.806006 4.058067 21 C 2.868546 4.857822 3.259839 2.399975 3.203465 22 C 1.742005 4.984056 4.672070 2.913826 3.867946 23 C 1.713948 5.958144 7.058609 4.524406 5.440431 24 C 2.542553 6.069866 6.636738 4.953615 5.915114 25 C 3.989178 7.050979 7.674586 6.410568 7.373642 26 C 4.704959 8.009961 9.021095 7.375982 8.330892 27 C 6.080564 9.057677 10.056033 8.710779 9.670633 28 C 6.766168 9.257651 9.925555 9.181599 10.144369 29 C 6.300328 8.453018 8.726437 8.436196 9.385003 30 C 4.983300 7.321126 7.518772 7.050648 7.998611 31 C 8.197089 10.500535 11.177794 10.609730 11.572005 32 H 7.365547 6.780783 5.404551 4.595124 3.653596 33 H 7.430945 7.346760 2.796177 4.949537 4.613965 34 H 3.028003 2.593002 4.476412 2.430757 2.770561 35 H 6.220572 2.669636 4.489589 6.028294 6.352229 36 H 3.734223 5.599651 3.050647 3.326820 4.055941 37 H 2.444180 6.555574 8.094445 5.293713 6.155585 38 H 4.432522 8.115670 9.374229 7.231774 8.160072 39 H 6.776492 9.867547 11.075944 9.501675 10.452006 40 H 7.123470 8.862049 8.852857 9.051463 9.979299 41 H 4.921640 6.831360 6.583022 6.605105 7.521176 42 H 5.273854 6.510000 2.274678 3.354158 3.529510 43 H 4.707558 6.983586 3.842339 2.605624 2.718282 6 7 8 9 10 6 N 0.000000 7 N 2.253055 0.000000 8 N 2.186987 1.353745 0.000000 9 N 8.186201 6.614020 6.150777 0.000000 10 N 15.678223 14.229514 13.679830 7.617359 0.000000 11 C 1.355323 1.320947 2.089563 7.808893 15.404353 12 C 1.324292 2.199343 1.339155 7.198690 14.603142 13 C 3.610221 2.434519 1.453824 4.911376 12.369320 14 C 4.486334 2.862932 2.439056 3.779990 11.381824 15 C 4.929585 3.714313 3.283626 3.583963 10.935433 16 C 5.566786 4.205759 4.211426 3.978654 11.039651 17 C 6.181401 5.174749 5.161363 4.731208 11.187877 18 C 6.458493 5.848971 5.535599 4.974494 11.000117 19 C 5.706069 5.354045 4.768265 4.948872 11.247233 20 C 4.775355 4.246609 3.539475 4.471186 11.373959 21 C 5.782283 4.322379 3.759545 2.408663 9.953057 22 C 7.090270 5.387980 5.047814 1.302232 8.877015 23 C 9.202368 7.254717 7.186204 2.307172 7.768946 24 C 9.306154 7.562643 7.258575 1.376923 6.865749 25 C 10.631975 8.975511 8.587840 2.459719 5.389823 26 C 11.812002 10.037355 9.747150 3.737724 4.833989 27 C 13.044970 11.339046 10.984393 4.877607 3.512148 28 C 13.215736 11.684893 11.194232 5.074781 2.595396 29 C 12.181630 10.796585 10.209440 4.230208 3.506574 30 C 10.855829 9.423021 8.869228 2.846214 4.830305 31 C 14.573301 13.090558 12.564609 6.476596 1.160095 32 H 2.151101 2.099851 3.130076 8.556970 16.150889 33 H 2.151921 3.227145 2.127567 7.351203 14.530598 34 H 5.864515 4.181923 4.460916 4.100022 11.168982 35 H 7.497423 6.930835 6.618025 5.396167 10.691534 36 H 6.027270 4.868730 4.032402 2.572278 9.727566 37 H 10.062983 8.033161 8.078558 3.350399 7.734810 38 H 11.858197 9.954198 9.791827 4.092369 5.635961 39 H 13.955173 12.176860 11.882986 5.839460 3.497870 40 H 12.494524 11.268348 10.586677 4.862179 3.488233 41 H 10.078794 8.797558 8.150248 2.480804 5.644490 42 H 3.931252 3.306359 2.068659 4.959248 12.156043 43 H 4.152717 2.808791 2.086414 5.136151 12.487072 11 12 13 14 15 11 C 0.000000 12 C 2.092562 0.000000 13 C 3.481870 2.534433 0.000000 14 C 4.054307 3.620852 1.517067 0.000000 15 C 4.646754 4.134616 2.688916 1.571700 0.000000 16 C 5.043962 5.066073 3.897068 2.593925 1.479559 17 C 5.786847 5.783357 4.997578 3.831499 2.449981 18 C 6.361603 5.929088 5.315503 4.376640 2.813824 19 C 5.837323 5.013420 4.521727 3.898987 2.435503 20 C 4.872948 3.930743 3.186687 2.689290 1.468507 21 C 5.472648 4.797433 2.595757 1.468804 1.586012 22 C 6.609549 6.182445 3.885109 2.621026 2.680183 23 C 8.510181 8.414398 6.089015 4.794500 4.886722 24 C 8.796181 8.385901 6.046416 4.836260 4.716923 25 C 10.193952 9.656872 7.330111 6.191348 5.944679 26 C 11.284459 10.874590 8.496220 7.335196 7.183931 27 C 12.574588 12.067543 9.705797 8.586713 8.351551 28 C 12.877878 12.175837 9.897879 8.853673 8.472704 29 C 11.944048 11.109884 8.924857 7.940999 7.460095 30 C 10.580527 9.806727 7.596747 6.571312 6.129967 31 C 14.273077 13.512067 11.259005 10.248659 9.827610 32 H 1.080184 3.136904 4.464186 4.868077 5.408464 33 H 3.150745 1.079532 2.871300 4.074292 4.456700 34 H 5.108577 5.472310 4.161443 2.761501 2.219393 35 H 7.421656 6.979745 6.353417 5.377712 3.809482 36 H 5.943209 4.890522 2.752012 2.177195 2.213134 37 H 9.284349 9.337678 7.031034 5.734502 5.863566 38 H 11.221335 10.988096 8.584069 7.390047 7.380700 39 H 13.428100 13.002818 10.611372 9.477871 9.299725 40 H 12.364693 11.388891 9.316934 8.420263 7.840275 41 H 9.902422 9.002098 6.901283 5.950976 5.403348 42 H 4.143253 2.662649 1.086395 2.175848 2.902757 43 H 3.912441 3.163563 1.092743 2.121355 3.560769 16 17 18 19 20 16 C 0.000000 17 C 1.345827 0.000000 18 C 2.414405 1.448880 0.000000 19 C 2.776196 2.382971 1.351348 0.000000 20 C 2.438006 2.726880 2.350374 1.338118 0.000000 21 C 2.638094 3.724174 4.045655 3.631026 2.643972 22 C 3.093756 4.116238 4.620276 4.562290 3.855881 23 C 4.740164 5.566974 6.283096 6.595787 6.119697 24 C 4.806432 5.504300 5.910379 6.103735 5.719666 25 C 6.040670 6.548713 6.758554 6.978426 6.761360 26 C 7.154585 7.662690 7.982823 8.299843 8.088482 27 C 8.342772 8.737118 8.920663 9.240967 9.134176 28 C 8.574557 8.849647 8.804022 9.045495 9.048031 29 C 7.680480 7.915244 7.719865 7.857925 7.891732 30 C 6.372912 6.714201 6.620328 6.734154 6.661119 31 C 9.930653 10.128591 9.996829 10.242584 10.320443 32 H 5.563120 6.231228 6.933337 6.564853 5.706887 33 H 5.560671 6.192056 6.095464 5.004536 3.971770 34 H 1.082023 2.112276 3.400024 3.858039 3.426403 35 H 3.310902 2.185604 1.088290 2.160637 3.329808 36 H 3.476586 4.375052 4.357832 3.683177 2.710282 37 H 5.569101 6.341656 7.145465 7.563773 7.129976 38 H 7.254411 7.854730 8.357065 8.726706 8.432654 39 H 9.225893 9.630319 9.885462 10.256569 10.141266 40 H 8.140464 8.272094 7.889203 7.951231 8.081303 41 H 5.784861 6.087799 5.838273 5.825592 5.772950 42 H 4.305300 5.248192 5.270060 4.267684 2.963656 43 H 4.685589 5.886113 6.298525 5.554182 4.221217 21 22 23 24 25 21 C 0.000000 22 C 1.477077 0.000000 23 C 3.888764 2.423454 0.000000 24 C 3.611963 2.217201 1.367516 0.000000 25 C 4.864419 3.589233 2.539758 1.476102 0.000000 26 C 6.094043 4.721765 3.028393 2.508663 1.400769 27 C 7.280018 5.974802 4.410118 3.780180 2.422349 28 C 7.451138 6.309883 5.209444 4.270409 2.794432 29 C 6.492312 5.522749 4.951409 3.766039 2.422492 30 C 5.132307 4.137466 3.768714 2.486302 1.399719 31 C 8.829284 7.727892 6.620724 5.705712 4.229750 32 H 6.295161 7.320378 9.051786 9.457009 10.883004 33 H 5.020270 6.471430 8.805783 8.617413 9.793839 34 H 2.965162 3.081097 4.317037 4.688050 6.015393 35 H 4.879512 5.259226 6.669777 6.208070 6.862177 36 H 1.084950 2.129173 4.479045 3.911086 4.949398 37 H 4.930835 3.482011 1.079982 2.212168 2.945077 38 H 6.289501 4.841601 2.737468 2.738792 2.163017 39 H 8.220525 6.865688 5.070536 4.653311 3.404537 40 H 6.952327 6.157749 5.890293 4.632822 3.404682 41 H 4.484159 3.745413 4.036378 2.679711 2.147723 42 H 2.753758 4.150857 6.485482 6.214037 7.365476 43 H 3.075980 4.114794 6.095865 6.150605 7.437852 26 27 28 29 30 26 C 0.000000 27 C 1.385776 0.000000 28 C 2.407951 1.399652 0.000000 29 C 2.788771 2.426163 1.399110 0.000000 30 C 2.412928 2.788118 2.407630 1.386422 0.000000 31 C 3.719954 2.453740 1.435317 2.453832 3.720257 32 H 11.916274 13.232215 13.603070 12.718626 11.345613 33 H 11.064245 12.189129 12.183787 11.049804 9.801938 34 H 6.984711 8.246196 8.652026 7.902002 6.575568 35 H 8.038786 8.853842 8.644187 7.570333 6.605316 36 H 6.253403 7.323022 7.322963 6.252387 4.964472 37 H 2.923797 4.254524 5.284569 5.306468 4.306170 38 H 1.084079 2.130870 3.384147 3.872692 3.401767 39 H 2.146487 1.083762 2.157747 3.408175 3.871867 40 H 3.872598 3.408351 2.157345 1.083830 2.147458 41 H 3.392730 3.871404 3.391642 2.144164 1.083312 42 H 8.609462 9.730232 9.773079 8.703556 7.436223 43 H 8.508770 9.734152 10.012319 9.127319 7.811181 31 32 33 34 35 31 C 0.000000 32 H 15.010926 0.000000 33 H 13.472267 4.166670 0.000000 34 H 10.039573 5.494949 6.107532 0.000000 35 H 9.746303 7.959441 7.093256 4.195216 0.000000 36 H 8.640759 6.863947 4.879179 3.973900 5.124739 37 H 6.624503 9.747904 9.782662 5.018899 7.472241 38 H 4.582575 11.784799 11.270374 6.923996 8.484211 39 H 2.676210 14.048941 13.160381 9.048602 9.805780 40 H 2.676653 13.180297 11.235691 8.484826 7.662485 41 H 4.595238 10.711726 8.931718 6.141409 5.855422 42 H 11.080778 5.192101 2.568205 4.781081 6.254051 43 H 11.375247 4.822954 3.506789 4.763079 7.319841 36 37 38 39 40 36 H 0.000000 37 H 5.550931 0.000000 38 H 6.592282 2.279936 0.000000 39 H 8.312425 4.706933 2.452924 0.000000 40 H 6.582006 6.323813 4.956492 4.303773 0.000000 41 H 4.186189 4.778846 4.296479 4.955154 2.474270 42 H 2.486190 7.491465 8.825120 10.685969 8.979676 43 H 3.214493 6.973449 8.516335 10.586588 9.580968 41 42 43 41 H 0.000000 42 H 6.641409 0.000000 43 H 7.210575 1.775074 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256090 0.0643689 0.0619847 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8337881213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7996325756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.017269 -0.007127 0.005950 Rot= 1.000000 0.000135 0.000134 -0.000398 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3033 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3033 907. Error on total polarization charges = 0.01000 SCF Done: E(RwB97XD) = -1754.31493504 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 0.000114275 0.000122792 -0.000064932 2 9 0.000781391 0.000345497 0.000119364 3 9 0.001015901 0.000165807 -0.000180209 4 8 0.000017945 0.000183470 0.000406229 5 1 0.000088762 -0.000035645 -0.000447187 6 7 -0.000089786 -0.000214092 0.001268591 7 7 0.000033423 -0.000249696 -0.000354774 8 7 -0.000104750 0.000371906 0.001112524 9 7 0.000070383 -0.000267300 -0.000448691 10 7 -0.000003406 -0.000372016 -0.000166807 11 6 -0.000129566 -0.000019434 -0.000529760 12 6 0.000296010 0.000198766 -0.001223040 13 6 0.000335343 -0.000170407 -0.000335928 14 6 -0.000370698 0.000149033 0.000043941 15 6 -0.000364875 -0.000004923 -0.000007917 16 6 0.000629020 -0.000264891 0.000141210 17 6 -0.001323014 -0.000035188 -0.000349075 18 6 0.000392077 -0.000334658 0.000179417 19 6 0.000201916 -0.000209067 -0.000343607 20 6 -0.001210491 0.000203385 0.000387756 21 6 0.000166819 -0.000071834 -0.000123803 22 6 -0.000013460 0.000374431 0.000248076 23 6 -0.000018992 -0.000119191 0.000038554 24 6 -0.000173135 -0.000064368 0.000118147 25 6 -0.000004039 -0.000348196 0.000020617 26 6 -0.000069853 0.000195218 0.000212071 27 6 0.000171821 -0.000173932 -0.000516239 28 6 -0.000149625 -0.000038091 0.000383006 29 6 0.000079635 -0.000411535 -0.000375289 30 6 -0.000047159 0.000516893 0.000254315 31 6 0.000090510 0.000623768 0.000030944 32 1 -0.000006730 -0.000043286 -0.000052218 33 1 -0.000051966 0.000107864 -0.000006930 34 1 -0.000089918 -0.000005157 0.000144561 35 1 -0.000129079 0.000034614 0.000043527 36 1 0.000041713 0.000000323 0.000071272 37 1 -0.000094777 0.000041477 0.000178511 38 1 0.000025546 -0.000114868 -0.000062978 39 1 -0.000040651 -0.000015242 0.000105351 40 1 -0.000012523 0.000117994 0.000080960 41 1 0.000029896 -0.000058440 -0.000034559 42 1 0.000013589 0.000036441 0.000012718 43 1 -0.000097485 -0.000148221 0.000022281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323014 RMS 0.000343536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024613 RMS 0.000166472 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.85D-05 DEPred=-3.31D-05 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 7.00D-02 DXNew= 5.0454D-01 2.1011D-01 Trust test= 8.61D-01 RLast= 7.00D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00286 0.00973 0.01059 0.01089 0.01133 Eigenvalues --- 0.01444 0.01571 0.01577 0.01612 0.01655 Eigenvalues --- 0.01779 0.01787 0.01838 0.01968 0.02047 Eigenvalues --- 0.02098 0.02105 0.02125 0.02152 0.02158 Eigenvalues --- 0.02187 0.02187 0.02213 0.02214 0.02217 Eigenvalues --- 0.02231 0.02350 0.02383 0.02431 0.02459 Eigenvalues --- 0.02516 0.02556 0.02565 0.02626 0.02756 Eigenvalues --- 0.03267 0.03858 0.04637 0.05141 0.05613 Eigenvalues --- 0.06576 0.09165 0.09244 0.10822 0.12372 Eigenvalues --- 0.12781 0.15810 0.15875 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16070 Eigenvalues --- 0.16287 0.17567 0.17952 0.20392 0.20920 Eigenvalues --- 0.21992 0.22694 0.22922 0.23178 0.23419 Eigenvalues --- 0.23730 0.23983 0.24266 0.24512 0.24617 Eigenvalues --- 0.24880 0.24982 0.24999 0.25000 0.25587 Eigenvalues --- 0.28787 0.29874 0.30507 0.30874 0.31632 Eigenvalues --- 0.32872 0.33265 0.33499 0.34461 0.34951 Eigenvalues --- 0.35002 0.35080 0.35154 0.35311 0.35346 Eigenvalues --- 0.35411 0.35427 0.35445 0.35568 0.35700 Eigenvalues --- 0.35913 0.35922 0.36042 0.37842 0.40179 Eigenvalues --- 0.40631 0.41929 0.42548 0.45763 0.46217 Eigenvalues --- 0.46785 0.47850 0.47988 0.48917 0.49002 Eigenvalues --- 0.49905 0.51003 0.51877 0.52588 0.54212 Eigenvalues --- 0.54837 0.56586 0.57777 0.58027 0.61655 Eigenvalues --- 0.62547 0.65356 1.28189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.55181853D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79780 0.86336 -0.41797 -0.13420 -0.27242 RFO-DIIS coefs: 0.16344 Iteration 1 RMS(Cart)= 0.00494316 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29191 0.00003 -0.00033 0.00009 -0.00024 3.29167 R2 3.23889 0.00014 0.00006 0.00031 0.00037 3.23927 R3 2.54073 -0.00086 0.00042 -0.00108 -0.00066 2.54007 R4 2.54722 0.00102 -0.00030 0.00134 0.00104 2.54826 R5 1.84692 0.00045 0.00067 0.00035 0.00102 1.84793 R6 2.60057 -0.00016 -0.00057 -0.00005 -0.00062 2.59995 R7 2.56119 -0.00022 -0.00052 -0.00007 -0.00059 2.56060 R8 2.50255 -0.00067 -0.00052 -0.00036 -0.00087 2.50168 R9 2.55821 0.00061 -0.00119 0.00157 0.00038 2.55859 R10 2.49623 0.00000 0.00033 -0.00015 0.00018 2.49641 R11 2.53064 0.00053 0.00025 0.00042 0.00067 2.53131 R12 2.74733 -0.00022 0.00031 -0.00093 -0.00062 2.74671 R13 2.46086 -0.00041 0.00006 -0.00048 -0.00041 2.46045 R14 2.60201 0.00017 -0.00099 0.00061 -0.00037 2.60163 R15 2.19226 -0.00029 -0.00009 -0.00015 -0.00024 2.19202 R16 2.04125 0.00007 -0.00009 0.00028 0.00019 2.04144 R17 2.04002 0.00006 0.00005 0.00017 0.00023 2.04025 R18 2.86684 0.00018 0.00002 0.00000 0.00002 2.86686 R19 2.05299 0.00004 0.00029 -0.00012 0.00017 2.05315 R20 2.06498 0.00006 0.00052 0.00001 0.00053 2.06552 R21 2.97008 -0.00009 0.00230 -0.00105 0.00126 2.97134 R22 2.77564 0.00001 -0.00039 0.00006 -0.00034 2.77530 R23 2.79596 -0.00016 -0.00077 0.00003 -0.00074 2.79522 R24 2.77508 0.00004 -0.00140 0.00092 -0.00047 2.77460 R25 2.99713 -0.00004 0.00129 0.00006 0.00136 2.99849 R26 2.54325 0.00037 -0.00006 0.00044 0.00038 2.54362 R27 2.04473 0.00003 -0.00004 0.00014 0.00010 2.04483 R28 2.73799 -0.00014 -0.00103 -0.00011 -0.00114 2.73684 R29 2.55368 -0.00002 0.00117 -0.00053 0.00065 2.55433 R30 2.05657 0.00013 0.00011 0.00024 0.00035 2.05692 R31 2.52868 -0.00040 0.00136 -0.00091 0.00045 2.52913 R32 2.79127 0.00001 -0.00020 0.00014 -0.00007 2.79120 R33 2.05026 0.00005 0.00021 0.00007 0.00028 2.05054 R34 2.58423 -0.00010 0.00025 -0.00025 0.00000 2.58423 R35 2.04087 0.00010 0.00001 0.00024 0.00025 2.04112 R36 2.78943 -0.00011 0.00014 -0.00029 -0.00015 2.78928 R37 2.64707 -0.00010 -0.00025 -0.00009 -0.00035 2.64672 R38 2.64509 0.00024 -0.00081 0.00059 -0.00021 2.64487 R39 2.61874 -0.00025 0.00052 -0.00055 -0.00003 2.61871 R40 2.04861 0.00012 0.00018 0.00022 0.00040 2.04901 R41 2.64496 0.00016 -0.00058 0.00040 -0.00018 2.64478 R42 2.04801 0.00010 0.00009 0.00019 0.00027 2.04829 R43 2.64394 0.00001 -0.00035 0.00014 -0.00021 2.64372 R44 2.71236 -0.00004 0.00052 -0.00020 0.00032 2.71268 R45 2.61996 -0.00029 0.00062 -0.00061 0.00002 2.61997 R46 2.04814 0.00013 -0.00000 0.00027 0.00026 2.04841 R47 2.04716 0.00000 0.00024 -0.00005 0.00019 2.04735 A1 1.55420 0.00012 -0.00130 0.00098 -0.00032 1.55389 A2 1.86488 -0.00012 -0.00040 0.00029 -0.00011 1.86477 A3 1.79216 0.00069 -0.00287 0.00356 0.00069 1.79285 A4 1.79316 0.00015 -0.00182 0.00195 0.00012 1.79328 A5 1.91138 -0.00032 0.00005 -0.00046 -0.00041 1.91097 A6 2.09808 -0.00003 0.00053 -0.00068 -0.00014 2.09794 A7 2.27347 0.00035 -0.00059 0.00116 0.00057 2.27404 A8 1.94902 0.00015 -0.00035 0.00060 0.00025 1.94927 A9 2.00135 -0.00035 0.00293 -0.00321 -0.00028 2.00106 A10 2.15854 0.00017 -0.00175 0.00167 -0.00009 2.15846 A11 2.12329 0.00018 -0.00117 0.00154 0.00037 2.12367 A12 1.92669 -0.00018 0.00172 -0.00183 -0.00011 1.92658 A13 2.21259 0.00007 -0.00145 0.00106 -0.00039 2.21220 A14 2.14391 0.00011 -0.00027 0.00076 0.00049 2.14440 A15 1.92595 -0.00008 0.00214 -0.00273 -0.00058 1.92537 A16 1.88807 0.00004 -0.00130 0.00149 0.00019 1.88826 A17 1.90607 0.00004 -0.00016 -0.00015 -0.00032 1.90576 A18 1.96059 0.00001 -0.00136 0.00124 -0.00012 1.96046 A19 1.87862 -0.00006 0.00064 -0.00059 0.00005 1.87867 A20 1.90399 0.00004 0.00006 0.00073 0.00079 1.90478 A21 1.97897 -0.00014 0.00061 -0.00158 -0.00096 1.97801 A22 2.00599 -0.00004 0.00266 -0.00244 0.00022 2.00621 A23 2.00718 0.00005 -0.00140 0.00212 0.00071 2.00789 A24 2.11245 0.00014 -0.00292 0.00260 -0.00032 2.11213 A25 2.10761 0.00007 0.00066 0.00007 0.00074 2.10835 A26 2.03185 -0.00009 -0.00018 -0.00112 -0.00128 2.03056 A27 2.17055 -0.00006 -0.00055 0.00027 -0.00027 2.17028 A28 1.94744 0.00015 0.00118 0.00031 0.00146 1.94890 A29 2.07201 -0.00007 0.00043 -0.00048 -0.00004 2.07197 A30 2.09181 -0.00005 -0.00119 0.00073 -0.00045 2.09136 A31 2.09754 -0.00009 -0.00098 0.00032 -0.00070 2.09684 A32 2.08179 0.00009 0.00085 -0.00010 0.00077 2.08256 A33 2.10373 0.00000 0.00013 -0.00023 -0.00008 2.10364 A34 2.10769 0.00022 -0.00112 0.00109 -0.00002 2.10768 A35 2.07474 0.00001 -0.00041 0.00009 -0.00031 2.07443 A36 2.08521 -0.00022 0.00125 -0.00100 0.00021 2.08542 A37 2.03499 0.00023 0.00259 -0.00008 0.00251 2.03750 A38 2.06406 -0.00015 -0.00115 0.00002 -0.00111 2.06295 A39 2.16958 -0.00006 -0.00172 0.00056 -0.00114 2.16844 A40 2.12640 -0.00005 -0.00364 0.00100 -0.00267 2.12372 A41 2.06390 -0.00017 -0.00148 0.00059 -0.00087 2.06303 A42 2.11394 0.00017 -0.00091 0.00012 -0.00078 2.11315 A43 2.10015 0.00000 0.00260 -0.00072 0.00186 2.10201 A44 2.19348 -0.00004 0.00037 -0.00022 0.00014 2.19363 A45 2.02756 0.00005 0.00058 0.00004 0.00063 2.02818 A46 2.13014 -0.00007 -0.00005 -0.00041 -0.00046 2.12968 A47 1.92864 0.00010 -0.00192 0.00128 -0.00066 1.92799 A48 1.94598 -0.00001 0.00003 -0.00010 -0.00009 1.94589 A49 1.99242 -0.00011 0.00119 -0.00098 0.00021 1.99263 A50 2.19609 -0.00005 -0.00023 0.00030 0.00008 2.19616 A51 2.09457 0.00016 -0.00096 0.00067 -0.00029 2.09428 A52 1.93205 -0.00019 0.00114 -0.00098 0.00016 1.93221 A53 2.10033 0.00028 -0.00102 0.00146 0.00044 2.10077 A54 2.25076 -0.00009 -0.00013 -0.00047 -0.00060 2.25016 A55 1.99704 0.00002 -0.00066 0.00036 -0.00030 1.99674 A56 2.07826 0.00001 -0.00032 0.00017 -0.00014 2.07812 A57 2.20784 -0.00004 0.00097 -0.00053 0.00045 2.20828 A58 2.11821 -0.00004 0.00081 -0.00043 0.00039 2.11859 A59 2.08811 -0.00001 -0.00029 0.00010 -0.00019 2.08792 A60 2.07687 0.00005 -0.00052 0.00033 -0.00019 2.07667 A61 2.10756 -0.00003 0.00028 -0.00016 0.00012 2.10768 A62 2.10305 -0.00004 -0.00029 -0.00013 -0.00042 2.10263 A63 2.07252 0.00007 0.00001 0.00029 0.00030 2.07281 A64 2.08822 0.00007 0.00035 0.00008 0.00042 2.08864 A65 2.09849 0.00002 0.00031 0.00006 0.00037 2.09886 A66 2.09646 -0.00009 -0.00065 -0.00014 -0.00079 2.09567 A67 2.09778 -0.00011 -0.00075 -0.00009 -0.00084 2.09694 A68 2.09231 0.00015 0.00042 0.00002 0.00044 2.09275 A69 2.09310 -0.00004 0.00033 0.00007 0.00040 2.09349 A70 2.08764 0.00010 0.00048 0.00021 0.00069 2.08832 A71 2.09651 -0.00012 -0.00058 -0.00026 -0.00085 2.09566 A72 2.09904 0.00002 0.00011 0.00005 0.00016 2.09920 A73 2.10828 -0.00008 0.00017 -0.00037 -0.00019 2.10809 A74 2.08059 -0.00003 -0.00054 0.00003 -0.00051 2.08008 A75 2.09431 0.00011 0.00036 0.00034 0.00070 2.09501 A76 3.14891 -0.00062 -0.00481 -0.00447 -0.00928 3.13963 A77 3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14158 D1 0.00671 -0.00000 -0.00107 0.00124 0.00017 0.00688 D2 3.13317 -0.00002 -0.00088 0.00066 -0.00022 3.13295 D3 -0.00774 -0.00000 0.00141 -0.00161 -0.00020 -0.00795 D4 3.12425 -0.00000 -0.00036 -0.00017 -0.00053 3.12372 D5 -0.86100 -0.00001 -0.00398 0.00179 -0.00219 -0.86319 D6 1.67207 -0.00001 -0.00456 0.00074 -0.00383 1.66824 D7 2.89612 -0.00001 -0.00408 0.00092 -0.00315 2.89297 D8 -0.00702 -0.00004 -0.00094 0.00081 -0.00012 -0.00714 D9 3.13418 0.00002 -0.00039 0.00065 0.00026 3.13444 D10 0.00629 0.00001 0.00097 -0.00095 0.00002 0.00631 D11 -3.13558 0.00006 0.00148 0.00089 0.00237 -3.13320 D12 -0.00051 -0.00003 0.00014 -0.00029 -0.00015 -0.00066 D13 3.11954 0.00001 -0.00020 0.00063 0.00043 3.11997 D14 0.00477 0.00004 0.00052 -0.00034 0.00017 0.00494 D15 -3.13644 -0.00001 -0.00002 -0.00018 -0.00020 -3.13664 D16 -0.00387 0.00001 -0.00074 0.00083 0.00009 -0.00378 D17 3.13799 -0.00003 -0.00123 -0.00092 -0.00216 3.13583 D18 -3.12106 -0.00003 -0.00038 -0.00018 -0.00056 -3.12162 D19 0.02080 -0.00008 -0.00087 -0.00194 -0.00280 0.01799 D20 -0.81417 -0.00005 0.00191 -0.00201 -0.00009 -0.81427 D21 -2.96538 -0.00004 0.00310 -0.00279 0.00031 -2.96507 D22 1.24755 -0.00013 0.00386 -0.00443 -0.00057 1.24697 D23 2.30080 0.00000 0.00151 -0.00090 0.00061 2.30141 D24 0.14960 0.00001 0.00269 -0.00168 0.00101 0.15061 D25 -1.92066 -0.00009 0.00345 -0.00332 0.00013 -1.92053 D26 -0.00367 0.00001 0.00041 -0.00049 -0.00008 -0.00375 D27 -3.13109 0.00002 0.00023 0.00005 0.00028 -3.13081 D28 -0.00256 -0.00001 0.00072 -0.00080 -0.00008 -0.00264 D29 -3.13433 -0.00003 0.00105 -0.00128 -0.00023 -3.13456 D30 1.17291 -0.00003 0.00165 -0.00232 -0.00067 1.17224 D31 -1.31896 0.00005 0.00003 0.00087 0.00089 -1.31807 D32 -2.62339 -0.00005 0.00093 -0.00065 0.00028 -2.62311 D33 -3.00186 -0.00002 0.00056 -0.00149 -0.00092 -3.00279 D34 0.78945 0.00006 -0.00105 0.00170 0.00064 0.79010 D35 -0.51497 -0.00004 -0.00015 0.00018 0.00003 -0.51494 D36 -0.90557 0.00000 0.00024 -0.00023 0.00001 -0.90556 D37 2.88574 0.00008 -0.00138 0.00297 0.00158 2.88732 D38 1.58131 -0.00002 -0.00048 0.00144 0.00097 1.58228 D39 -0.02544 0.00009 -0.00310 0.00345 0.00035 -0.02508 D40 -2.58835 0.00005 -0.00439 0.00447 0.00009 -2.58825 D41 2.45713 -0.00002 -0.00218 0.00055 -0.00165 2.45549 D42 -0.10578 -0.00006 -0.00347 0.00156 -0.00190 -0.10768 D43 0.07699 -0.00003 -0.00348 0.00291 -0.00058 0.07642 D44 2.67425 -0.00002 -0.00140 0.00228 0.00088 2.67513 D45 -2.40007 0.00006 -0.00348 0.00251 -0.00097 -2.40103 D46 0.19719 0.00006 -0.00139 0.00188 0.00049 0.19768 D47 -2.91636 0.00006 0.00281 0.00171 0.00452 -2.91184 D48 0.24261 0.00008 0.00275 0.00245 0.00520 0.24781 D49 -0.28170 0.00005 0.00343 0.00089 0.00432 -0.27738 D50 2.87727 0.00007 0.00337 0.00163 0.00499 2.88226 D51 2.26294 0.00008 0.00367 0.00202 0.00569 2.26863 D52 -0.86128 0.00011 0.00361 0.00276 0.00636 -0.85491 D53 0.08022 -0.00009 -0.00383 -0.00325 -0.00708 0.07314 D54 3.11366 -0.00007 -0.00169 -0.00330 -0.00500 3.10867 D55 -2.50662 -0.00007 -0.00470 -0.00187 -0.00657 -2.51319 D56 0.52683 -0.00005 -0.00257 -0.00192 -0.00449 0.52234 D57 1.23954 -0.00010 -0.00558 -0.00256 -0.00813 1.23141 D58 -2.01020 -0.00008 -0.00344 -0.00260 -0.00605 -2.01625 D59 -0.22026 -0.00003 -0.00154 -0.00073 -0.00227 -0.22252 D60 -2.56042 -0.00006 0.00090 -0.00168 -0.00079 -2.56121 D61 2.27446 0.00007 -0.00041 0.00030 -0.00011 2.27435 D62 -0.06570 0.00005 0.00203 -0.00064 0.00137 -0.06433 D63 3.13400 -0.00001 0.00223 -0.00231 -0.00010 3.13389 D64 -0.19824 0.00002 0.00043 -0.00122 -0.00081 -0.19905 D65 -0.02520 -0.00003 0.00230 -0.00306 -0.00077 -0.02597 D66 2.92576 0.00000 0.00050 -0.00197 -0.00148 2.92428 D67 -2.84184 0.00009 -0.00608 0.00353 -0.00258 -2.84441 D68 0.47429 0.00001 -0.00458 0.00053 -0.00406 0.47022 D69 0.48678 0.00004 -0.00424 0.00235 -0.00192 0.48487 D70 -2.48028 -0.00005 -0.00274 -0.00065 -0.00340 -2.48368 D71 -0.24679 -0.00012 0.00491 -0.00341 0.00150 -0.24529 D72 2.70857 -0.00004 0.00342 -0.00027 0.00312 2.71169 D73 2.76021 0.00010 0.00088 0.00318 0.00408 2.76429 D74 -0.27009 0.00010 -0.00127 0.00321 0.00193 -0.26816 D75 -0.06168 0.00005 0.00537 -0.00048 0.00489 -0.05679 D76 3.06396 0.00004 0.00558 -0.00110 0.00449 3.06845 D77 1.26969 -0.00004 0.00644 -0.00142 0.00503 1.27472 D78 -1.88785 -0.00006 0.00666 -0.00203 0.00462 -1.88323 D79 -2.68025 0.00004 0.00322 0.00008 0.00330 -2.67694 D80 0.44540 0.00002 0.00344 -0.00053 0.00290 0.44830 D81 0.00757 0.00001 -0.00151 0.00172 0.00021 0.00777 D82 3.13848 0.00003 -0.00188 0.00224 0.00036 3.13884 D83 -3.12337 0.00001 0.00046 0.00011 0.00056 -3.12281 D84 0.00754 0.00003 0.00009 0.00063 0.00071 0.00826 D85 -2.95762 0.00001 0.00061 0.00000 0.00061 -2.95701 D86 0.18419 0.00002 0.00030 0.00042 0.00072 0.18491 D87 0.19510 -0.00001 0.00099 -0.00054 0.00045 0.19554 D88 -2.94628 -0.00001 0.00069 -0.00013 0.00057 -2.94572 D89 -3.13288 0.00000 -0.00010 0.00036 0.00026 -3.13262 D90 0.02036 0.00001 0.00016 0.00042 0.00058 0.02094 D91 0.00850 0.00000 0.00020 -0.00005 0.00015 0.00864 D92 -3.12145 0.00001 0.00046 0.00000 0.00047 -3.12098 D93 3.13482 -0.00000 0.00003 -0.00033 -0.00030 3.13452 D94 -0.00516 -0.00001 0.00015 -0.00070 -0.00055 -0.00571 D95 -0.00657 -0.00000 -0.00026 0.00008 -0.00018 -0.00675 D96 3.13665 -0.00001 -0.00015 -0.00029 -0.00044 3.13621 D97 -0.00473 0.00000 -0.00005 0.00008 0.00003 -0.00471 D98 -3.14025 0.00000 0.00011 -0.00003 0.00008 -3.14017 D99 3.12541 -0.00001 -0.00031 0.00002 -0.00029 3.12512 D100 -0.01011 -0.00001 -0.00015 -0.00009 -0.00024 -0.01035 D101 -0.00105 -0.00000 -0.00005 -0.00012 -0.00017 -0.00122 D102 -3.13936 -0.00000 0.00017 -0.00030 -0.00013 -3.13948 D103 3.13447 -0.00000 -0.00020 -0.00001 -0.00022 3.13425 D104 -0.00383 -0.00000 0.00001 -0.00019 -0.00018 -0.00401 D105 0.00295 0.00000 -0.00002 0.00015 0.00013 0.00309 D106 -3.14028 0.00000 0.00012 0.00005 0.00017 -3.14011 D107 3.14125 0.00001 -0.00023 0.00033 0.00009 3.14135 D108 -0.00198 0.00000 -0.00010 0.00022 0.00013 -0.00185 D109 0.00091 -0.00000 0.00017 -0.00013 0.00004 0.00096 D110 3.14087 0.00001 0.00006 0.00024 0.00030 3.14117 D111 -3.13904 -0.00000 0.00004 -0.00003 0.00001 -3.13903 D112 0.00092 0.00001 -0.00008 0.00035 0.00027 0.00119 Item Value Threshold Converged? Maximum Force 0.001025 0.000002 NO RMS Force 0.000166 0.000001 NO Maximum Displacement 0.025446 0.000006 NO RMS Displacement 0.004945 0.000004 NO Predicted change in Energy=-1.462496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719350 5.243108 7.304477 2 9 0 -1.104193 8.019818 3.934788 3 9 0 3.908410 9.704758 4.001928 4 8 0 3.121136 5.630121 4.844829 5 1 0 3.283955 5.418719 3.904055 6 7 0 5.250368 7.468241 0.927322 7 7 0 4.349921 6.055726 2.433476 8 7 0 4.968359 7.083499 3.061477 9 7 0 2.063686 7.505523 8.466132 10 7 0 -0.532718 9.413939 15.370281 11 6 0 4.544301 6.334754 1.156950 12 6 0 5.494198 7.912637 2.150264 13 6 0 4.959953 7.165098 4.512656 14 6 0 3.561380 6.918000 5.046002 15 6 0 2.447834 8.023289 4.942647 16 6 0 1.084797 7.552954 4.612727 17 6 0 0.136018 8.434409 4.245790 18 6 0 0.377503 9.852570 4.413142 19 6 0 1.665869 10.259270 4.370964 20 6 0 2.680341 9.391101 4.462218 21 6 0 3.113769 7.539394 6.299148 22 6 0 2.332831 6.872405 7.360710 23 6 0 1.060288 5.468194 8.870769 24 6 0 1.341903 6.722084 9.338268 25 6 0 0.940173 7.284089 10.642649 26 6 0 0.401272 6.474826 11.650775 27 6 0 0.018618 7.017950 12.866884 28 6 0 0.177213 8.389901 13.093503 29 6 0 0.720757 9.208300 12.097520 30 6 0 1.097810 8.653669 10.884093 31 6 0 -0.215065 8.957412 14.352340 32 1 0 4.162754 5.697530 0.372490 33 1 0 6.033138 8.809577 2.416151 34 1 0 0.856067 6.497871 4.686018 35 1 0 -0.453824 10.482704 4.723950 36 1 0 3.754767 8.315180 6.705000 37 1 0 0.501909 4.675830 9.347234 38 1 0 0.286253 5.407730 11.496615 39 1 0 -0.396315 6.383832 13.641853 40 1 0 0.844335 10.270507 12.274817 41 1 0 1.519035 9.281754 10.108295 42 1 0 5.344972 8.139655 4.799783 43 1 0 5.611870 6.388073 4.920010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.199742 0.000000 3 F 5.967003 5.288640 0.000000 4 O 2.857385 4.938849 4.234731 0.000000 5 H 3.747225 5.101225 4.332395 0.977884 0.000000 6 N 7.621509 7.051916 4.031881 4.822776 4.114396 7 N 5.595257 5.988234 3.996299 2.739649 1.924750 8 N 5.652092 6.206066 2.979755 2.950404 2.513692 9 N 2.566424 5.552750 5.307424 4.212976 5.162979 10 N 9.355471 11.534325 12.208506 11.766608 12.728044 11 C 6.853037 6.516234 4.455915 4.015265 3.158192 12 C 6.923999 6.836284 3.025736 4.254642 3.765711 13 C 4.689330 6.151287 2.795793 2.418210 2.495837 14 C 3.361405 4.921013 2.996087 1.375833 1.904954 15 C 3.719992 3.692247 2.417761 2.488003 2.926014 16 C 3.603272 2.338641 3.602238 2.810309 3.145389 17 C 4.695414 1.344146 3.988007 4.139301 4.372719 18 C 5.604241 2.404834 3.557843 5.054003 5.325942 19 C 5.811217 3.588682 2.339372 4.875589 5.125148 20 C 5.119354 4.059716 1.348480 3.806003 4.056564 21 C 2.868453 4.859240 3.255376 2.400088 3.203545 22 C 1.741876 4.986646 4.667556 2.914507 3.868630 23 C 1.714146 5.963193 7.054493 4.525650 5.442002 24 C 2.542861 6.071664 6.630220 4.954699 5.916164 25 C 3.989501 7.050966 7.666110 6.411468 7.374386 26 C 4.705823 8.011859 9.013175 7.377810 8.332880 27 C 6.081359 9.057968 10.046733 8.712350 9.672242 28 C 6.767076 9.255325 9.915009 9.182793 10.145232 29 C 6.300254 8.448262 8.714712 8.436036 9.384230 30 C 4.983161 7.317337 7.507892 7.050418 7.997816 31 C 8.198194 10.497382 11.166584 10.611025 11.572906 32 H 7.364045 6.769322 5.412521 4.592530 3.649928 33 H 7.431298 7.339718 2.798305 4.948451 4.611917 34 H 3.029194 2.592930 4.479832 2.430792 2.769598 35 H 6.231787 2.666752 4.489499 6.028475 6.347216 36 H 3.733620 5.600964 3.043211 3.327351 4.056654 37 H 2.444754 6.561737 8.091146 5.295533 6.157911 38 H 4.433383 8.120195 9.367753 7.234105 8.162923 39 H 6.777878 9.869380 11.067401 9.504114 10.454691 40 H 7.123530 8.855419 8.840210 9.051062 9.978039 41 H 4.920588 6.825393 6.570826 6.603425 7.518682 42 H 5.273387 6.508018 2.269323 3.353392 3.528968 43 H 4.706202 6.981315 3.839928 2.604592 2.718639 6 7 8 9 10 6 N 0.000000 7 N 2.252665 0.000000 8 N 2.186818 1.353945 0.000000 9 N 8.184741 6.612240 6.150246 0.000000 10 N 15.678931 14.229500 13.682085 7.619097 0.000000 11 C 1.355010 1.321044 2.089896 7.806938 15.403774 12 C 1.323831 2.199476 1.339509 7.198912 14.606384 13 C 3.609828 2.434304 1.453496 4.912659 12.373954 14 C 4.485418 2.861924 2.438303 3.779624 11.383412 15 C 4.927993 3.712840 3.282538 3.581982 10.934036 16 C 5.562496 4.201411 4.208185 3.976079 11.036511 17 C 6.172705 5.167165 5.155490 4.731809 11.187537 18 C 6.448315 5.840822 5.529079 4.977807 11.003626 19 C 5.700627 5.350493 4.765157 4.950937 11.248703 20 C 4.774716 4.245941 3.538662 4.468444 11.371460 21 C 5.781577 4.321199 3.758970 2.408244 9.954709 22 C 7.089112 5.386395 5.047174 1.302012 8.878288 23 C 9.200831 7.252973 7.185409 2.306783 7.768541 24 C 9.304669 7.560976 7.258093 1.376724 6.866255 25 C 10.630111 8.973616 8.587240 2.459378 5.390378 26 C 11.810717 10.036238 9.747041 3.737366 4.831712 27 C 13.043278 11.337639 10.984090 4.877156 3.508807 28 C 13.213717 11.683152 11.193896 5.074787 2.595452 29 C 12.178608 10.793669 10.208182 4.229644 3.510620 30 C 10.852937 9.420109 8.867914 2.845644 4.833479 31 C 14.571194 13.088858 12.564355 6.476738 1.159967 32 H 2.150850 2.100237 3.130584 8.554646 16.149083 33 H 2.151400 3.227570 2.128273 7.352508 14.535652 34 H 5.863386 4.180485 4.460162 4.094260 11.161794 35 H 7.485932 6.922454 6.611995 5.404200 10.700133 36 H 6.027909 4.868805 4.033002 2.572330 9.730205 37 H 10.061825 8.031896 8.078167 3.350022 7.732866 38 H 11.857406 9.953581 9.791929 4.091923 5.632558 39 H 13.954221 12.176294 11.883334 5.839340 3.491076 40 H 12.491256 11.265235 10.585379 4.861896 3.494550 41 H 10.074817 8.793407 8.147871 2.479584 5.649395 42 H 3.931374 3.306402 2.068577 4.960955 12.161680 43 H 4.151987 2.808170 2.086113 5.139386 12.494799 11 12 13 14 15 11 C 0.000000 12 C 2.092532 0.000000 13 C 3.481809 2.534784 0.000000 14 C 4.053521 3.620827 1.517077 0.000000 15 C 4.645194 4.134003 2.689261 1.572365 0.000000 16 C 5.039302 5.063191 3.895802 2.593136 1.479166 17 C 5.777754 5.776986 4.995269 3.830527 2.449311 18 C 6.351379 5.921530 5.313309 4.375989 2.812990 19 C 5.832416 5.009421 4.521611 3.900349 2.436781 20 C 4.872411 3.930493 3.186575 2.689472 1.468258 21 C 5.471725 4.797811 2.596159 1.468625 1.586733 22 C 6.608048 6.182642 3.885723 2.620931 2.680445 23 C 8.508364 8.414276 6.089336 4.794396 4.887119 24 C 8.794279 8.386082 6.047568 4.836115 4.715687 25 C 10.191636 9.656853 7.331412 6.190897 5.942178 26 C 11.282937 10.874966 8.497693 7.335237 7.182279 27 C 12.572633 12.067658 9.707294 8.586463 8.348971 28 C 12.875417 12.175902 9.899781 8.853324 8.469154 29 C 11.940386 11.109112 8.926120 7.939680 7.455149 30 C 10.577001 9.805973 7.597841 6.570009 6.125415 31 C 14.270536 13.512138 11.261109 10.248349 9.823743 32 H 1.080282 3.136865 4.464331 4.867537 5.407073 33 H 3.150709 1.079654 2.872520 4.074772 4.455989 34 H 5.107249 5.472099 4.161385 2.761307 2.219568 35 H 7.410143 6.971948 6.352962 5.378912 3.810009 36 H 5.943594 4.892165 2.753459 2.177564 2.213405 37 H 9.282979 9.337892 7.031625 5.734830 5.864511 38 H 11.220473 10.988699 8.585307 7.390384 7.380249 39 H 13.427021 13.003538 10.613304 9.478256 9.298021 40 H 12.360698 11.388035 9.318424 8.418872 7.834661 41 H 9.897657 9.000369 6.901545 5.948555 5.397250 42 H 4.143546 2.663410 1.086483 2.175837 2.902992 43 H 3.911925 3.163800 1.093024 2.121605 3.561681 16 17 18 19 20 16 C 0.000000 17 C 1.346026 0.000000 18 C 2.414193 1.448276 0.000000 19 C 2.778532 2.384583 1.351692 0.000000 20 C 2.438687 2.726845 2.349133 1.338357 0.000000 21 C 2.638357 3.726169 4.049069 3.634836 2.644048 22 C 3.093889 4.119293 4.625240 4.566648 3.855625 23 C 4.741070 5.571636 6.289625 6.600710 6.119566 24 C 4.804913 5.506319 5.914971 6.106615 5.717599 25 C 6.037645 6.549023 6.761690 6.979424 6.757619 26 C 7.152880 7.664471 7.987055 8.301618 8.085429 27 C 8.339908 8.737471 8.923543 9.241225 9.129897 28 C 8.570166 8.847921 8.805009 9.043966 9.042518 29 C 7.674296 7.911415 7.718975 7.854772 7.884873 30 C 6.367242 6.711198 6.620378 6.732123 6.654974 31 C 9.925835 10.126161 9.997005 10.240147 10.314358 32 H 5.558419 6.221540 6.922380 6.559855 5.706652 33 H 5.557888 6.185819 6.087857 4.999594 3.970618 34 H 1.082077 2.112451 3.399631 3.860461 3.427658 35 H 3.311066 2.184505 1.088474 2.160467 3.329128 36 H 3.476684 4.376902 4.361432 3.686557 2.709625 37 H 5.570742 6.347088 7.152578 7.569205 7.130409 38 H 7.254486 7.858614 8.363045 8.730159 8.430993 39 H 9.224189 9.631939 9.889391 10.257729 10.137810 40 H 8.133298 8.266695 7.886605 7.946442 8.073474 41 H 5.777419 6.082737 5.836411 5.821860 5.765308 42 H 4.304451 5.246617 5.268710 4.267605 2.963161 43 H 4.684630 5.884473 6.297479 5.555046 4.221565 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.888430 2.423108 0.000000 24 C 3.611614 2.217041 1.367517 0.000000 25 C 4.863713 3.588887 2.539973 1.476024 0.000000 26 C 6.093509 4.721615 3.029199 2.508707 1.400585 27 C 7.279218 5.974506 4.410868 3.780178 2.422254 28 C 7.450502 6.309866 5.210344 4.270820 2.794926 29 C 6.490984 5.522007 4.951323 3.765709 2.422268 30 C 5.131025 4.136715 3.768572 2.485996 1.399605 31 C 8.828692 7.727996 6.621842 5.706291 4.230413 32 H 6.294292 7.318754 9.049786 9.454739 10.880182 33 H 5.021329 6.472524 8.806598 8.618643 9.794931 34 H 2.963812 3.078163 4.314404 4.682920 6.008882 35 H 4.885903 5.268036 6.680864 6.217623 6.870615 36 H 1.085098 2.129191 4.478403 3.910750 4.948754 37 H 4.930785 3.481881 1.080114 2.211973 2.945028 38 H 6.289078 4.841432 2.738221 2.738683 2.162774 39 H 8.220178 6.865836 5.071818 4.653672 3.404686 40 H 6.951110 6.157205 5.890364 4.632732 3.404681 41 H 4.482030 3.743855 4.035487 2.678848 2.147389 42 H 2.754392 4.151778 6.485996 6.215458 7.367044 43 H 3.077023 4.116271 6.096849 6.153470 7.441519 26 27 28 29 30 26 C 0.000000 27 C 1.385759 0.000000 28 C 2.408148 1.399556 0.000000 29 C 2.788105 2.425397 1.398999 0.000000 30 C 2.412535 2.787776 2.408021 1.386431 0.000000 31 C 3.720424 2.454119 1.435486 2.454164 3.720839 32 H 11.914388 13.229786 13.599910 12.714133 11.341359 33 H 11.065588 12.190250 12.184984 11.050307 9.802438 34 H 6.979628 8.240047 8.644445 7.892724 6.566737 35 H 8.048302 8.862002 8.650286 7.574515 6.610620 36 H 6.252480 7.321914 7.322393 6.251572 4.963749 37 H 2.924520 4.255236 5.285289 5.306152 4.305838 38 H 1.084292 2.131214 3.384566 3.872236 3.401460 39 H 2.146816 1.083906 2.157298 3.407408 3.871668 40 H 3.872070 3.407561 2.156844 1.083969 2.147680 41 H 3.392268 3.871159 3.392249 2.144682 1.083412 42 H 8.610918 9.731720 9.775180 8.705305 7.437837 43 H 8.512406 9.738276 10.017425 9.131994 7.815366 31 32 33 34 35 31 C 0.000000 32 H 15.007609 0.000000 33 H 13.473474 4.166499 0.000000 34 H 10.031672 5.493746 6.107237 0.000000 35 H 9.751380 7.946438 7.085617 4.194776 0.000000 36 H 8.640245 6.864344 4.881560 3.972576 5.131759 37 H 6.625487 9.746368 9.783775 5.017190 7.483847 38 H 4.583309 11.783777 11.271826 6.920789 8.495414 39 H 2.675996 14.047495 13.162010 9.043697 9.814940 40 H 2.676312 13.175333 11.236160 8.474833 7.664583 41 H 4.596109 10.706157 8.931358 6.131119 5.858807 42 H 11.083053 5.192546 2.569838 4.781074 6.254731 43 H 11.380840 4.822522 3.508626 4.762822 7.321003 36 37 38 39 40 36 H 0.000000 37 H 5.550436 0.000000 38 H 6.591162 2.280794 0.000000 39 H 8.311529 4.708273 2.453716 0.000000 40 H 6.581548 6.323639 4.956173 4.302818 0.000000 41 H 4.185114 4.777896 4.295957 4.955053 2.475212 42 H 2.487853 7.492173 8.826189 10.687727 8.981781 43 H 3.216950 6.974510 8.519097 10.590980 9.586234 41 42 43 41 H 0.000000 42 H 6.642475 0.000000 43 H 7.214083 1.775875 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257537 0.0643938 0.0619917 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9696829915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9355270719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.003257 0.000838 -0.000816 Rot= 1.000000 -0.000047 0.000079 -0.000010 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1229 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3244 3134. Error on total polarization charges = 0.01000 SCF Done: E(RwB97XD) = -1754.31494699 A.U. after 11 cycles NFock= 11 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 0.000009319 0.000127502 0.000033618 2 9 0.000541851 0.000234973 0.000046001 3 9 0.000728214 0.000099756 -0.000090731 4 8 -0.000171118 0.000015721 0.000174606 5 1 0.000096794 0.000007771 -0.000048301 6 7 -0.000025180 -0.000095591 0.000749661 7 7 0.000113731 -0.000153288 -0.000443733 8 7 -0.000045871 0.000418457 0.000607140 9 7 0.000123412 -0.000049334 -0.000340531 10 7 0.000020335 0.000071906 -0.000031400 11 6 -0.000197621 -0.000228501 -0.000383373 12 6 0.000162935 0.000295640 -0.000688297 13 6 0.000467537 -0.000130821 -0.000114491 14 6 -0.000175993 0.000212928 0.000108441 15 6 -0.000356073 -0.000124273 0.000105625 16 6 0.000590304 -0.000062709 0.000141395 17 6 -0.001039756 -0.000079991 -0.000303467 18 6 0.000120187 -0.000104897 0.000253130 19 6 0.000274919 -0.000239015 -0.000403104 20 6 -0.000899584 0.000122624 0.000290330 21 6 0.000164281 -0.000023708 -0.000254098 22 6 0.000066579 0.000354389 0.000060179 23 6 -0.000092553 -0.000247982 0.000118994 24 6 -0.000176949 -0.000182524 0.000073721 25 6 -0.000020537 -0.000291273 -0.000013583 26 6 -0.000105133 -0.000065963 0.000232158 27 6 0.000013829 -0.000346245 -0.000190276 28 6 0.000000445 0.000314710 0.000152813 29 6 0.000138526 -0.000083611 -0.000363088 30 6 -0.000009230 0.000590821 0.000228279 31 6 -0.000005502 -0.000252993 -0.000111946 32 1 -0.000004861 -0.000018011 0.000032439 33 1 -0.000024808 -0.000028059 0.000040834 34 1 -0.000034006 0.000032182 0.000129213 35 1 -0.000077791 -0.000018520 0.000038725 36 1 0.000032223 -0.000085015 -0.000021618 37 1 -0.000026048 0.000069979 0.000103790 38 1 0.000005238 0.000022018 0.000006371 39 1 -0.000000487 -0.000028505 -0.000008373 40 1 0.000007574 0.000048137 -0.000004136 41 1 -0.000021231 -0.000033502 0.000063566 42 1 0.000045885 -0.000084476 0.000005400 43 1 -0.000213785 0.000019292 0.000018115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039756 RMS 0.000252308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717936 RMS 0.000129008 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.19D-05 DEPred=-1.46D-05 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 5.0454D-01 8.5053D-02 Trust test= 8.17D-01 RLast= 2.84D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00966 0.01086 0.01092 0.01117 Eigenvalues --- 0.01445 0.01576 0.01612 0.01646 0.01657 Eigenvalues --- 0.01784 0.01789 0.01843 0.01999 0.02082 Eigenvalues --- 0.02100 0.02104 0.02122 0.02153 0.02158 Eigenvalues --- 0.02187 0.02187 0.02212 0.02214 0.02217 Eigenvalues --- 0.02246 0.02365 0.02382 0.02461 0.02501 Eigenvalues --- 0.02521 0.02546 0.02566 0.02724 0.02923 Eigenvalues --- 0.03546 0.04615 0.05153 0.05631 0.06169 Eigenvalues --- 0.06569 0.09160 0.09218 0.10746 0.12471 Eigenvalues --- 0.12855 0.15701 0.15834 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16125 Eigenvalues --- 0.16371 0.17526 0.17946 0.20468 0.20930 Eigenvalues --- 0.21874 0.22300 0.22928 0.23220 0.23296 Eigenvalues --- 0.23773 0.24068 0.24257 0.24530 0.24666 Eigenvalues --- 0.24884 0.24976 0.24999 0.25538 0.26168 Eigenvalues --- 0.28936 0.29841 0.30523 0.30808 0.32144 Eigenvalues --- 0.32931 0.33315 0.33720 0.34625 0.34947 Eigenvalues --- 0.34994 0.35117 0.35201 0.35323 0.35391 Eigenvalues --- 0.35410 0.35439 0.35444 0.35693 0.35763 Eigenvalues --- 0.35911 0.35929 0.36117 0.38078 0.40376 Eigenvalues --- 0.41066 0.41948 0.42531 0.45714 0.46139 Eigenvalues --- 0.46750 0.46844 0.47962 0.49039 0.49102 Eigenvalues --- 0.49957 0.50452 0.51360 0.52490 0.54017 Eigenvalues --- 0.54640 0.56672 0.57108 0.57886 0.61555 Eigenvalues --- 0.63664 0.64760 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.59731627D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28782 0.00930 -0.09303 -0.34562 -0.03542 RFO-DIIS coefs: 0.05318 0.12377 Iteration 1 RMS(Cart)= 0.00382787 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29167 0.00009 -0.00029 0.00026 -0.00003 3.29164 R2 3.23927 0.00003 0.00072 -0.00044 0.00028 3.23955 R3 2.54007 -0.00058 -0.00118 0.00026 -0.00092 2.53915 R4 2.54826 0.00072 0.00146 -0.00019 0.00126 2.54952 R5 1.84793 0.00006 0.00197 -0.00128 0.00069 1.84863 R6 2.59995 -0.00001 -0.00058 0.00018 -0.00039 2.59956 R7 2.56060 -0.00001 -0.00118 0.00074 -0.00043 2.56016 R8 2.50168 -0.00029 -0.00168 0.00081 -0.00087 2.50081 R9 2.55859 0.00050 0.00025 0.00035 0.00059 2.55918 R10 2.49641 -0.00009 0.00041 -0.00035 0.00006 2.49647 R11 2.53131 0.00029 0.00126 -0.00052 0.00074 2.53205 R12 2.74671 0.00008 -0.00094 0.00071 -0.00023 2.74647 R13 2.46045 -0.00020 -0.00067 0.00027 -0.00041 2.46004 R14 2.60163 0.00036 -0.00104 0.00111 0.00007 2.60170 R15 2.19202 -0.00000 -0.00044 0.00029 -0.00015 2.19187 R16 2.04144 -0.00001 0.00031 -0.00023 0.00007 2.04151 R17 2.04025 -0.00003 0.00042 -0.00033 0.00008 2.04033 R18 2.86686 0.00031 0.00005 0.00054 0.00060 2.86746 R19 2.05315 -0.00006 0.00037 -0.00033 0.00005 2.05320 R20 2.06552 -0.00013 0.00115 -0.00101 0.00014 2.06566 R21 2.97134 -0.00005 0.00100 -0.00021 0.00079 2.97213 R22 2.77530 -0.00015 0.00028 -0.00078 -0.00049 2.77481 R23 2.79522 -0.00022 -0.00010 -0.00064 -0.00073 2.79448 R24 2.77460 -0.00005 0.00035 -0.00067 -0.00033 2.77428 R25 2.99849 -0.00009 0.00102 -0.00026 0.00076 2.99925 R26 2.54362 0.00034 0.00027 0.00025 0.00053 2.54415 R27 2.04483 -0.00002 0.00020 -0.00018 0.00003 2.04486 R28 2.73684 -0.00005 -0.00089 0.00007 -0.00081 2.73603 R29 2.55433 0.00011 -0.00008 0.00056 0.00049 2.55481 R30 2.05692 0.00006 0.00044 -0.00015 0.00029 2.05721 R31 2.52913 -0.00030 -0.00021 0.00026 0.00004 2.52917 R32 2.79120 0.00003 -0.00019 0.00017 -0.00002 2.79118 R33 2.05054 -0.00005 0.00059 -0.00049 0.00010 2.05064 R34 2.58423 -0.00008 0.00006 -0.00009 -0.00003 2.58420 R35 2.04112 0.00001 0.00041 -0.00026 0.00015 2.04127 R36 2.78928 -0.00006 -0.00018 0.00002 -0.00016 2.78912 R37 2.64672 0.00007 -0.00070 0.00056 -0.00014 2.64658 R38 2.64487 0.00039 -0.00077 0.00103 0.00025 2.64512 R39 2.61871 -0.00029 0.00025 -0.00053 -0.00029 2.61842 R40 2.04901 -0.00002 0.00075 -0.00054 0.00021 2.04923 R41 2.64478 0.00026 -0.00064 0.00077 0.00014 2.64491 R42 2.04829 0.00001 0.00049 -0.00031 0.00018 2.04847 R43 2.64372 0.00015 -0.00049 0.00051 0.00002 2.64374 R44 2.71268 -0.00020 0.00078 -0.00081 -0.00003 2.71264 R45 2.61997 -0.00035 0.00037 -0.00068 -0.00031 2.61966 R46 2.04841 0.00005 0.00043 -0.00020 0.00022 2.04863 R47 2.04735 -0.00007 0.00045 -0.00042 0.00002 2.04738 A1 1.55389 0.00022 -0.00120 0.00132 0.00012 1.55400 A2 1.86477 -0.00009 0.00058 -0.00108 -0.00049 1.86428 A3 1.79285 0.00046 -0.00005 0.00092 0.00087 1.79372 A4 1.79328 0.00021 -0.00039 0.00077 0.00037 1.79366 A5 1.91097 -0.00024 -0.00088 0.00029 -0.00058 1.91039 A6 2.09794 0.00011 0.00000 -0.00005 -0.00005 2.09789 A7 2.27404 0.00014 0.00088 -0.00021 0.00067 2.27471 A8 1.94927 0.00004 0.00033 -0.00013 0.00020 1.94947 A9 2.00106 -0.00031 0.00066 -0.00120 -0.00054 2.00053 A10 2.15846 0.00019 -0.00088 0.00110 0.00023 2.15868 A11 2.12367 0.00012 0.00022 0.00009 0.00031 2.12398 A12 1.92658 -0.00012 0.00066 -0.00079 -0.00013 1.92645 A13 2.21220 0.00011 -0.00125 0.00115 -0.00011 2.21210 A14 2.14440 0.00001 0.00059 -0.00035 0.00024 2.14464 A15 1.92537 0.00014 0.00030 -0.00006 0.00023 1.92560 A16 1.88826 -0.00009 -0.00057 0.00058 0.00001 1.88827 A17 1.90576 0.00008 -0.00079 0.00081 0.00002 1.90578 A18 1.96046 -0.00001 -0.00072 0.00063 -0.00010 1.96037 A19 1.87867 -0.00014 0.00054 -0.00118 -0.00063 1.87804 A20 1.90478 0.00004 0.00125 -0.00078 0.00047 1.90525 A21 1.97801 0.00004 -0.00169 0.00104 -0.00063 1.97738 A22 2.00621 -0.00015 0.00188 -0.00174 0.00015 2.00636 A23 2.00789 -0.00009 0.00002 -0.00015 -0.00013 2.00776 A24 2.11213 0.00013 0.00018 0.00008 0.00026 2.11238 A25 2.10835 0.00004 0.00052 0.00005 0.00058 2.10893 A26 2.03056 -0.00001 -0.00143 0.00026 -0.00116 2.02941 A27 2.17028 -0.00004 0.00013 -0.00070 -0.00057 2.16971 A28 1.94890 0.00005 0.00143 -0.00017 0.00125 1.95016 A29 2.07197 -0.00005 0.00021 -0.00017 0.00004 2.07201 A30 2.09136 0.00004 -0.00113 0.00107 -0.00006 2.09130 A31 2.09684 0.00006 -0.00082 0.00066 -0.00016 2.09668 A32 2.08256 -0.00003 0.00107 -0.00072 0.00036 2.08292 A33 2.10364 -0.00003 -0.00027 0.00006 -0.00021 2.10344 A34 2.10768 0.00019 -0.00011 0.00046 0.00035 2.10803 A35 2.07443 0.00004 -0.00040 0.00030 -0.00010 2.07433 A36 2.08542 -0.00023 0.00017 -0.00043 -0.00027 2.08515 A37 2.03750 0.00007 0.00228 -0.00056 0.00174 2.03924 A38 2.06295 -0.00008 -0.00114 0.00018 -0.00092 2.06202 A39 2.16844 0.00003 -0.00144 0.00081 -0.00060 2.16784 A40 2.12372 0.00002 -0.00165 0.00011 -0.00156 2.12216 A41 2.06303 -0.00017 -0.00048 -0.00050 -0.00096 2.06207 A42 2.11315 0.00014 -0.00056 0.00023 -0.00031 2.11284 A43 2.10201 0.00002 0.00109 0.00031 0.00141 2.10342 A44 2.19363 -0.00005 0.00032 -0.00067 -0.00036 2.19327 A45 2.02818 -0.00002 0.00146 -0.00125 0.00021 2.02839 A46 2.12968 -0.00014 0.00022 -0.00068 -0.00046 2.12922 A47 1.92799 0.00010 -0.00116 0.00118 0.00002 1.92801 A48 1.94589 0.00006 -0.00086 0.00112 0.00025 1.94615 A49 1.99263 -0.00016 0.00085 -0.00095 -0.00010 1.99254 A50 2.19616 -0.00014 0.00023 -0.00052 -0.00029 2.19588 A51 2.09428 0.00029 -0.00107 0.00145 0.00038 2.09466 A52 1.93221 -0.00022 0.00090 -0.00114 -0.00024 1.93197 A53 2.10077 0.00024 0.00023 0.00058 0.00081 2.10158 A54 2.25016 -0.00002 -0.00115 0.00057 -0.00058 2.24957 A55 1.99674 0.00011 -0.00086 0.00090 0.00003 1.99677 A56 2.07812 0.00007 -0.00046 0.00045 -0.00001 2.07811 A57 2.20828 -0.00017 0.00132 -0.00134 -0.00002 2.20826 A58 2.11859 -0.00015 0.00112 -0.00114 -0.00002 2.11857 A59 2.08792 0.00005 -0.00046 0.00041 -0.00006 2.08786 A60 2.07667 0.00011 -0.00065 0.00073 0.00007 2.07675 A61 2.10768 -0.00005 0.00041 -0.00042 -0.00001 2.10767 A62 2.10263 0.00003 -0.00088 0.00067 -0.00021 2.10242 A63 2.07281 0.00002 0.00046 -0.00024 0.00022 2.07303 A64 2.08864 -0.00004 0.00086 -0.00069 0.00018 2.08882 A65 2.09886 -0.00001 0.00081 -0.00060 0.00021 2.09908 A66 2.09567 0.00005 -0.00167 0.00128 -0.00039 2.09528 A67 2.09694 0.00010 -0.00183 0.00147 -0.00036 2.09658 A68 2.09275 -0.00011 0.00073 -0.00066 0.00006 2.09281 A69 2.09349 0.00001 0.00110 -0.00081 0.00029 2.09379 A70 2.08832 -0.00003 0.00144 -0.00105 0.00038 2.08871 A71 2.09566 0.00003 -0.00176 0.00128 -0.00048 2.09517 A72 2.09920 0.00000 0.00032 -0.00022 0.00010 2.09930 A73 2.10809 -0.00008 -0.00024 -0.00003 -0.00027 2.10782 A74 2.08008 0.00005 -0.00121 0.00098 -0.00023 2.07985 A75 2.09501 0.00003 0.00145 -0.00095 0.00050 2.09551 A76 3.13963 0.00018 -0.00127 0.00155 0.00027 3.13990 A77 3.14158 -0.00001 0.00002 -0.00029 -0.00027 3.14130 D1 0.00688 -0.00002 -0.00140 0.00010 -0.00130 0.00558 D2 3.13295 -0.00003 -0.00040 -0.00122 -0.00162 3.13133 D3 -0.00795 0.00002 0.00142 -0.00011 0.00131 -0.00664 D4 3.12372 0.00001 -0.00061 0.00085 0.00024 3.12396 D5 -0.86319 0.00002 -0.00283 0.00178 -0.00106 -0.86425 D6 1.66824 0.00009 -0.00222 0.00094 -0.00129 1.66695 D7 2.89297 0.00002 -0.00147 0.00043 -0.00103 2.89194 D8 -0.00714 -0.00003 -0.00004 -0.00095 -0.00099 -0.00813 D9 3.13444 0.00001 0.00018 0.00028 0.00046 3.13490 D10 0.00631 0.00001 -0.00013 0.00023 0.00010 0.00641 D11 -3.13320 0.00000 0.00435 -0.00291 0.00143 -3.13177 D12 -0.00066 -0.00003 -0.00027 -0.00102 -0.00128 -0.00194 D13 3.11997 0.00002 0.00009 0.00052 0.00062 3.12058 D14 0.00494 0.00003 0.00019 0.00123 0.00142 0.00636 D15 -3.13664 -0.00000 -0.00003 0.00003 0.00000 -3.13663 D16 -0.00378 0.00001 0.00026 0.00051 0.00077 -0.00301 D17 3.13583 0.00002 -0.00401 0.00351 -0.00050 3.13533 D18 -3.12162 -0.00003 -0.00013 -0.00124 -0.00137 -3.12299 D19 0.01799 -0.00003 -0.00440 0.00176 -0.00264 0.01535 D20 -0.81427 -0.00006 -0.00111 -0.00220 -0.00331 -0.81757 D21 -2.96507 -0.00007 -0.00002 -0.00332 -0.00334 -2.96841 D22 1.24697 -0.00011 -0.00075 -0.00318 -0.00392 1.24305 D23 2.30141 -0.00001 -0.00069 -0.00028 -0.00098 2.30044 D24 0.15061 -0.00002 0.00040 -0.00141 -0.00101 0.14960 D25 -1.92053 -0.00006 -0.00033 -0.00126 -0.00159 -1.92213 D26 -0.00375 0.00002 0.00096 -0.00006 0.00090 -0.00285 D27 -3.13081 0.00003 0.00001 0.00120 0.00121 -3.12960 D28 -0.00264 -0.00001 0.00017 -0.00003 0.00015 -0.00250 D29 -3.13456 -0.00003 0.00001 -0.00084 -0.00083 -3.13539 D30 1.17224 0.00009 0.00297 -0.00097 0.00201 1.17424 D31 -1.31807 0.00012 0.00172 0.00060 0.00232 -1.31575 D32 -2.62311 0.00004 0.00125 0.00042 0.00166 -2.62145 D33 -3.00279 0.00006 0.00196 0.00015 0.00212 -3.00067 D34 0.79010 0.00009 0.00071 0.00172 0.00243 0.79252 D35 -0.51494 0.00001 0.00023 0.00154 0.00177 -0.51318 D36 -0.90556 0.00000 0.00343 -0.00121 0.00222 -0.90334 D37 2.88732 0.00003 0.00218 0.00036 0.00254 2.88986 D38 1.58228 -0.00005 0.00170 0.00018 0.00188 1.58416 D39 -0.02508 0.00002 -0.00169 0.00097 -0.00071 -0.02579 D40 -2.58825 0.00001 -0.00238 0.00222 -0.00015 -2.58840 D41 2.45549 0.00006 -0.00163 0.00035 -0.00129 2.45420 D42 -0.10768 0.00004 -0.00232 0.00160 -0.00073 -0.10841 D43 0.07642 -0.00000 -0.00199 0.00135 -0.00064 0.07577 D44 2.67513 -0.00000 -0.00023 -0.00009 -0.00032 2.67481 D45 -2.40103 0.00001 0.00035 -0.00047 -0.00012 -2.40116 D46 0.19768 0.00001 0.00212 -0.00192 0.00020 0.19788 D47 -2.91184 0.00004 0.00388 0.00128 0.00515 -2.90668 D48 0.24781 0.00005 0.00478 0.00099 0.00576 0.25357 D49 -0.27738 0.00002 0.00420 -0.00001 0.00419 -0.27320 D50 2.88226 0.00003 0.00510 -0.00030 0.00479 2.88705 D51 2.26863 0.00010 0.00462 0.00149 0.00610 2.27473 D52 -0.85491 0.00011 0.00552 0.00119 0.00671 -0.84821 D53 0.07314 -0.00006 -0.00531 -0.00255 -0.00786 0.06528 D54 3.10867 -0.00006 -0.00430 -0.00210 -0.00642 3.10225 D55 -2.51319 -0.00005 -0.00517 -0.00149 -0.00667 -2.51986 D56 0.52234 -0.00005 -0.00417 -0.00104 -0.00523 0.51711 D57 1.23141 -0.00010 -0.00613 -0.00252 -0.00865 1.22276 D58 -2.01625 -0.00009 -0.00512 -0.00207 -0.00721 -2.02345 D59 -0.22252 0.00001 -0.00240 0.00092 -0.00148 -0.22401 D60 -2.56121 -0.00006 0.00018 -0.00159 -0.00140 -2.56261 D61 2.27435 0.00010 -0.00101 0.00206 0.00104 2.27539 D62 -0.06433 0.00003 0.00157 -0.00044 0.00112 -0.06321 D63 3.13389 -0.00003 0.00127 -0.00218 -0.00089 3.13300 D64 -0.19905 0.00001 -0.00089 -0.00018 -0.00105 -0.20010 D65 -0.02597 -0.00004 0.00038 -0.00188 -0.00150 -0.02747 D66 2.92428 -0.00001 -0.00178 0.00012 -0.00166 2.92261 D67 -2.84441 0.00009 -0.00407 0.00310 -0.00096 -2.84537 D68 0.47022 0.00001 -0.00264 0.00044 -0.00219 0.46804 D69 0.48487 0.00004 -0.00199 0.00112 -0.00085 0.48402 D70 -2.48368 -0.00004 -0.00055 -0.00154 -0.00208 -2.48575 D71 -0.24529 -0.00014 0.00188 -0.00235 -0.00045 -0.24574 D72 2.71169 -0.00007 0.00041 0.00041 0.00085 2.71254 D73 2.76429 0.00009 0.00243 0.00266 0.00509 2.76938 D74 -0.26816 0.00011 0.00141 0.00224 0.00364 -0.26452 D75 -0.05679 0.00002 0.00393 -0.00116 0.00277 -0.05402 D76 3.06845 0.00001 0.00501 -0.00258 0.00242 3.07087 D77 1.27472 -0.00005 0.00436 -0.00172 0.00264 1.27736 D78 -1.88323 -0.00006 0.00543 -0.00314 0.00230 -1.88093 D79 -2.67694 0.00004 0.00164 0.00082 0.00246 -2.67448 D80 0.44830 0.00002 0.00271 -0.00060 0.00212 0.45041 D81 0.00777 -0.00001 -0.00122 0.00010 -0.00112 0.00665 D82 3.13884 0.00001 -0.00105 0.00100 -0.00005 3.13879 D83 -3.12281 -0.00000 0.00101 -0.00096 0.00005 -3.12276 D84 0.00826 0.00002 0.00118 -0.00007 0.00112 0.00937 D85 -2.95701 0.00002 0.00074 0.00034 0.00108 -2.95594 D86 0.18491 0.00002 0.00086 0.00024 0.00111 0.18602 D87 0.19554 -0.00001 0.00056 -0.00059 -0.00003 0.19551 D88 -2.94572 -0.00001 0.00069 -0.00069 -0.00000 -2.94572 D89 -3.13262 0.00000 0.00042 -0.00025 0.00017 -3.13245 D90 0.02094 0.00000 0.00100 -0.00061 0.00040 0.02134 D91 0.00864 0.00000 0.00029 -0.00016 0.00014 0.00878 D92 -3.12098 0.00000 0.00088 -0.00051 0.00037 -3.12061 D93 3.13452 0.00000 -0.00050 0.00035 -0.00015 3.13437 D94 -0.00571 -0.00001 -0.00080 0.00039 -0.00041 -0.00612 D95 -0.00675 0.00000 -0.00038 0.00026 -0.00012 -0.00687 D96 3.13621 -0.00000 -0.00068 0.00029 -0.00038 3.13583 D97 -0.00471 -0.00000 0.00002 -0.00003 -0.00001 -0.00472 D98 -3.14017 -0.00000 0.00015 -0.00012 0.00003 -3.14014 D99 3.12512 -0.00000 -0.00056 0.00032 -0.00024 3.12488 D100 -0.01035 -0.00000 -0.00043 0.00023 -0.00020 -0.01055 D101 -0.00122 -0.00000 -0.00027 0.00012 -0.00014 -0.00136 D102 -3.13948 -0.00000 -0.00012 -0.00005 -0.00017 -3.13965 D103 3.13425 -0.00000 -0.00038 0.00021 -0.00018 3.13408 D104 -0.00401 -0.00000 -0.00024 0.00003 -0.00020 -0.00421 D105 0.00309 0.00000 0.00018 -0.00002 0.00016 0.00325 D106 -3.14011 0.00000 0.00028 -0.00016 0.00012 -3.13999 D107 3.14135 0.00001 0.00004 0.00015 0.00019 3.14154 D108 -0.00185 0.00000 0.00013 0.00002 0.00015 -0.00170 D109 0.00096 -0.00000 0.00014 -0.00017 -0.00003 0.00092 D110 3.14117 0.00000 0.00044 -0.00020 0.00024 3.14141 D111 -3.13903 -0.00000 0.00005 -0.00004 0.00001 -3.13902 D112 0.00119 0.00001 0.00035 -0.00007 0.00028 0.00146 Item Value Threshold Converged? Maximum Force 0.000718 0.000002 NO RMS Force 0.000129 0.000001 NO Maximum Displacement 0.027845 0.000006 NO RMS Displacement 0.003827 0.000004 NO Predicted change in Energy=-9.391428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721520 5.242628 7.306117 2 9 0 -1.101512 8.021064 3.929594 3 9 0 3.914341 9.705046 4.011800 4 8 0 3.119368 5.630470 4.846360 5 1 0 3.280623 5.419638 3.904806 6 7 0 5.247154 7.469765 0.927228 7 7 0 4.348077 6.055908 2.432106 8 7 0 4.966184 7.083675 3.061119 9 7 0 2.062884 7.505727 8.466741 10 7 0 -0.535047 9.413556 15.370407 11 6 0 4.540949 6.336394 1.155640 12 6 0 5.491793 7.913446 2.149773 13 6 0 4.959460 7.162884 4.512315 14 6 0 3.560764 6.917791 5.047159 15 6 0 2.447971 8.024484 4.944371 16 6 0 1.085387 7.554115 4.614373 17 6 0 0.138034 8.435167 4.241798 18 6 0 0.380598 9.853245 4.404523 19 6 0 1.669130 10.260566 4.365271 20 6 0 2.682391 9.391751 4.463849 21 6 0 3.114664 7.539270 6.300497 22 6 0 2.333380 6.872530 7.361946 23 6 0 1.062983 5.466936 8.872903 24 6 0 1.342254 6.721714 9.339374 25 6 0 0.940281 7.283659 10.643612 26 6 0 0.403838 6.473916 11.652561 27 6 0 0.020751 7.016958 12.868397 28 6 0 0.176336 8.389458 13.094220 29 6 0 0.717633 9.208162 12.097252 30 6 0 1.095202 8.653869 10.884020 31 6 0 -0.216679 8.956835 14.352867 32 1 0 4.159343 5.699777 0.370661 33 1 0 6.030130 8.810828 2.415562 34 1 0 0.854974 6.499727 4.692485 35 1 0 -0.451973 10.484990 4.709215 36 1 0 3.756606 8.314374 6.706306 37 1 0 0.505716 4.674323 9.350437 38 1 0 0.291392 5.406339 11.499045 39 1 0 -0.392322 6.382569 13.644273 40 1 0 0.838937 10.270825 12.274109 41 1 0 1.514912 9.282054 10.107466 42 1 0 5.346838 8.136172 4.800665 43 1 0 5.609734 6.383391 4.917775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.204818 0.000000 3 F 5.964409 5.291629 0.000000 4 O 2.855662 4.936722 4.234460 0.000000 5 H 3.745805 5.096188 4.333332 0.978252 0.000000 6 N 7.621054 7.044408 4.035772 4.823907 4.115366 7 N 5.596089 5.983504 3.999971 2.742143 1.926952 8 N 5.651310 6.200796 2.980227 2.951207 2.514347 9 N 2.566164 5.555599 5.302018 4.211877 5.161967 10 N 9.355293 11.539156 12.202458 11.765291 12.726772 11 C 6.853749 6.509247 4.460729 4.017541 3.160186 12 C 6.923591 6.830155 3.027430 4.255815 3.766761 13 C 4.687960 6.149099 2.793810 2.417813 2.495289 14 C 3.360340 4.919652 2.994291 1.375626 1.904707 15 C 3.720794 3.691695 2.417482 2.488310 2.925615 16 C 3.604598 2.338694 3.604523 2.809147 3.143014 17 C 4.699977 1.343662 3.990738 4.137653 4.368391 18 C 5.610269 2.403974 3.558586 5.052515 5.321347 19 C 5.816444 3.589100 2.339768 4.875698 5.122843 20 C 5.120252 4.059819 1.349150 3.805851 4.055624 21 C 2.868220 4.861013 3.250878 2.399595 3.203079 22 C 1.741858 4.989855 4.663268 2.913532 3.867813 23 C 1.714294 5.970336 7.051394 4.524214 5.440786 24 C 2.542768 6.076678 6.625628 4.953395 5.914998 25 C 3.989362 7.056254 7.660880 6.410116 7.373145 26 C 4.705734 8.018975 9.008056 7.376305 8.331572 27 C 6.081104 9.064762 10.041174 8.710732 9.670789 28 C 6.766998 9.260614 9.909279 9.181538 10.144050 29 C 6.299858 8.451575 8.708638 8.434669 9.382856 30 C 4.982994 7.320521 7.501995 7.049222 7.996608 31 C 8.198088 10.502534 11.160772 10.609788 11.571727 32 H 7.365631 6.762467 5.418496 4.595458 3.652507 33 H 7.430593 7.333235 2.797171 4.949343 4.612787 34 H 3.026925 2.593126 4.482982 2.430384 2.769622 35 H 6.241020 2.664703 4.489922 6.028238 6.343275 36 H 3.733226 5.603345 3.036316 3.326983 4.056409 37 H 2.445485 6.570342 8.088755 5.294535 6.157151 38 H 4.433138 8.128564 9.362878 7.232282 8.161381 39 H 6.777906 9.877378 11.062131 9.502678 10.453467 40 H 7.123388 8.857635 8.834250 9.050122 9.977027 41 H 4.920082 6.826556 6.564551 6.602089 7.517245 42 H 5.271890 6.507935 2.266213 3.352947 3.528648 43 H 4.703587 6.978488 3.837779 2.602675 2.716557 6 7 8 9 10 6 N 0.000000 7 N 2.252108 0.000000 8 N 2.186664 1.354259 0.000000 9 N 8.184444 6.613690 6.150449 0.000000 10 N 15.678571 14.230894 13.682487 7.619033 0.000000 11 C 1.354780 1.321074 2.090480 7.807710 15.404359 12 C 1.323373 2.199601 1.339901 7.199148 14.606790 13 C 3.609680 2.434431 1.453372 4.913774 12.375512 14 C 4.485801 2.863774 2.438663 3.779267 11.383057 15 C 4.927532 3.714454 3.282248 3.581130 10.932985 16 C 5.560797 4.201436 4.206483 3.974743 11.035198 17 C 6.166156 5.163363 5.150880 4.734875 11.191793 18 C 6.438627 5.835331 5.522938 4.984229 11.012827 19 C 5.693062 5.347245 4.760673 4.956433 11.255614 20 C 4.772811 4.246214 3.537029 4.468111 11.371253 21 C 5.781381 4.322745 3.758891 2.408314 9.954728 22 C 7.088890 5.387875 5.047114 1.301798 8.878070 23 C 9.200672 7.254144 7.185100 2.306825 7.768337 24 C 9.304409 7.562316 7.258124 1.376762 6.866123 25 C 10.629765 8.974925 8.587321 2.459333 5.390329 26 C 11.810258 10.037357 9.746778 3.737181 4.831705 27 C 13.042693 11.338674 10.983827 4.876862 3.508938 28 C 13.213429 11.684586 11.194232 5.074801 2.595356 29 C 12.178177 10.794992 10.208590 4.229491 3.510690 30 C 10.852581 9.421542 8.868359 2.845677 4.833478 31 C 14.570952 13.090337 12.564807 6.476774 1.159888 32 H 2.150804 2.100477 3.131251 8.555881 16.149979 33 H 2.150962 3.227873 2.128799 7.352489 14.535916 34 H 5.865951 4.184263 4.461435 4.088532 11.155294 35 H 7.474962 6.916825 6.606178 5.414749 10.715218 36 H 6.027672 4.870245 4.032999 2.573273 9.731040 37 H 10.062116 8.033419 8.078136 3.350006 7.731983 38 H 11.856670 9.954296 9.791105 4.091514 5.632782 39 H 13.953813 12.177470 11.883109 5.839209 3.490958 40 H 12.491197 11.266969 10.586372 4.862084 3.494254 41 H 10.074263 8.794657 8.148322 2.479433 5.649618 42 H 3.931608 3.306825 2.068494 4.962049 12.163377 43 H 4.151643 2.806701 2.086079 5.141493 12.497910 11 12 13 14 15 11 C 0.000000 12 C 2.092725 0.000000 13 C 3.482170 2.535414 0.000000 14 C 4.054960 3.621470 1.517392 0.000000 15 C 4.645932 4.133637 2.690093 1.572782 0.000000 16 C 5.038511 5.061600 3.895115 2.592239 1.478778 17 C 5.771904 5.771611 4.993799 3.829636 2.449097 18 C 6.342870 5.913631 5.311839 4.375309 2.812443 19 C 5.826508 5.003015 4.521451 3.900947 2.437624 20 C 4.871724 3.928495 3.186728 2.689287 1.468084 21 C 5.472728 4.797839 2.596639 1.468366 1.587133 22 C 6.609012 6.182704 3.886001 2.620451 2.680448 23 C 8.509310 8.414289 6.088802 4.793769 4.888007 24 C 8.795091 8.386254 6.048083 4.835633 4.715493 25 C 10.192337 9.657028 7.332202 6.190402 5.941658 26 C 11.283614 10.874857 8.497734 7.334477 7.182100 27 C 12.573147 12.067514 9.707536 8.585645 8.348455 28 C 12.876125 12.176271 9.901103 8.852985 8.468387 29 C 11.940840 11.109510 8.927907 7.939333 7.453782 30 C 10.577582 9.806392 7.599615 6.569773 6.124177 31 C 14.271249 13.512617 11.262644 10.248073 9.822904 32 H 1.080322 3.137035 4.464770 4.869444 5.408500 33 H 3.150855 1.079697 2.873748 4.075127 4.454781 34 H 5.111004 5.473945 4.161616 2.760774 2.219453 35 H 7.400541 6.963615 6.352855 5.379700 3.810389 36 H 5.944534 4.892199 2.754338 2.177514 2.213815 37 H 9.284411 9.338225 7.031088 5.734516 5.865949 38 H 11.220952 10.988114 8.584329 7.389190 7.380330 39 H 13.427779 13.003458 10.613346 9.477538 9.297927 40 H 12.361431 11.388963 9.321129 8.419025 7.833269 41 H 9.897929 9.000752 6.903731 5.948274 5.395334 42 H 4.144257 2.664178 1.086507 2.176068 2.904574 43 H 3.911288 3.164935 1.093099 2.121463 3.562393 16 17 18 19 20 16 C 0.000000 17 C 1.346307 0.000000 18 C 2.413869 1.447847 0.000000 19 C 2.779872 2.385704 1.351949 0.000000 20 C 2.439260 2.727290 2.348350 1.338378 0.000000 21 C 2.638409 3.728431 4.052692 3.638697 2.644205 22 C 3.093736 4.122705 4.630807 4.571660 3.855807 23 C 4.742562 5.577908 6.298554 6.607954 6.120981 24 C 4.804633 5.511020 5.923177 6.113266 5.718024 25 C 6.037046 6.553838 6.770690 6.986470 6.757845 26 C 7.153141 7.670499 7.997153 8.309288 8.085984 27 C 8.339718 8.743185 8.933710 9.248854 9.130191 28 C 8.569245 8.852622 8.814490 9.051189 9.042577 29 C 7.672326 7.914645 7.727082 7.861070 7.884339 30 C 6.365377 6.714396 6.628201 6.738320 6.654490 31 C 9.924780 10.130730 10.006490 10.247345 10.314380 32 H 5.558495 6.216026 6.913917 6.554301 5.706684 33 H 5.555591 6.180053 6.079458 4.992136 3.967406 34 H 1.082092 2.112592 3.399122 3.861842 3.428633 35 H 3.310966 2.183658 1.088629 2.160496 3.328605 36 H 3.477009 4.379778 4.366207 3.691296 2.709851 37 H 5.573107 6.354316 7.162329 7.577039 7.132376 38 H 7.255486 7.865427 8.373480 8.737987 8.431747 39 H 9.224707 9.638515 9.900302 10.265881 10.138501 40 H 8.130978 8.269155 7.893974 7.952298 8.072871 41 H 5.774455 6.084329 5.842644 5.827012 5.764152 42 H 4.305051 5.247224 5.269611 4.269443 2.964658 43 H 4.683201 5.882706 6.296601 5.555728 4.222040 21 22 23 24 25 21 C 0.000000 22 C 1.477031 0.000000 23 C 3.888604 2.423344 0.000000 24 C 3.611732 2.217047 1.367499 0.000000 25 C 4.863735 3.588743 2.539871 1.475941 0.000000 26 C 6.093287 4.721377 3.029022 2.508558 1.400512 27 C 7.278902 5.974120 4.410531 3.779887 2.422052 28 C 7.450587 6.309744 5.210258 4.270785 2.794974 29 C 6.491018 5.521678 4.951006 3.765430 2.422055 30 C 5.131202 4.136575 3.768576 2.485999 1.399739 31 C 8.828816 7.727878 6.621702 5.706238 4.230443 32 H 6.295875 7.320352 9.051507 9.456117 10.881386 33 H 5.020909 6.472224 8.806329 8.618570 9.794877 34 H 2.961849 3.074197 4.311128 4.677638 6.003144 35 H 4.891865 5.276840 6.694195 6.230559 6.885053 36 H 1.085153 2.129402 4.478578 3.911357 4.949388 37 H 4.931193 3.482322 1.080194 2.211725 2.944449 38 H 6.288494 4.840973 2.737817 2.738376 2.162673 39 H 8.219973 6.865649 5.071712 4.653593 3.404667 40 H 6.951572 6.157200 5.890310 4.632730 3.404696 41 H 4.482132 3.743471 4.035283 2.678641 2.147379 42 H 2.754703 4.151853 6.485319 6.215888 7.367805 43 H 3.077882 4.116762 6.095563 6.154380 7.443083 26 27 28 29 30 26 C 0.000000 27 C 1.385607 0.000000 28 C 2.408202 1.399628 0.000000 29 C 2.787888 2.425218 1.399008 0.000000 30 C 2.412640 2.787772 2.408155 1.386265 0.000000 31 C 3.720428 2.454210 1.435469 2.454365 3.720984 32 H 11.915720 13.230885 13.601017 12.714836 11.342237 33 H 11.065192 12.189847 12.185163 11.050593 9.802701 34 H 6.974729 8.234622 8.638332 7.885750 6.559965 35 H 8.064191 8.878230 8.665698 7.588237 6.623818 36 H 6.252502 7.321972 7.323211 6.252720 4.965041 37 H 2.923814 4.254312 5.284565 5.305242 4.305363 38 H 1.084404 2.131306 3.384792 3.872130 3.401590 39 H 2.146889 1.084003 2.157205 3.407235 3.871760 40 H 3.871970 3.407383 2.156656 1.084088 2.147689 41 H 3.392263 3.871165 3.392523 2.144845 1.083426 42 H 8.610739 9.731811 9.776569 8.707404 7.439868 43 H 8.512749 9.739124 10.019999 9.135473 7.818706 31 32 33 34 35 31 C 0.000000 32 H 15.008667 0.000000 33 H 13.473797 4.166546 0.000000 34 H 10.025408 5.498812 6.108012 0.000000 35 H 9.766813 7.936343 7.076816 4.194127 0.000000 36 H 8.641161 6.865763 4.881174 3.970880 5.139269 37 H 6.624656 9.748689 9.783779 5.015038 7.498130 38 H 4.583499 11.785079 11.270906 6.916819 8.511585 39 H 2.675781 14.048937 13.161622 9.039025 9.832022 40 H 2.676216 13.176177 11.237038 8.467730 7.677234 41 H 4.596478 10.706591 8.931665 6.123632 5.869991 42 H 11.084709 5.193370 2.571141 4.781892 6.257117 43 H 11.383790 4.821536 3.511447 4.761516 7.321947 36 37 38 39 40 36 H 0.000000 37 H 5.550648 0.000000 38 H 6.590503 2.279978 0.000000 39 H 8.311490 4.707611 2.454077 0.000000 40 H 6.583382 6.322952 4.956184 4.302544 0.000000 41 H 4.186823 4.777317 4.295889 4.955155 2.475672 42 H 2.488385 7.491414 8.824841 10.687492 8.985003 43 H 3.218947 6.972834 8.517776 10.591339 9.591053 41 42 43 41 H 0.000000 42 H 6.645211 0.000000 43 H 7.218221 1.776253 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257608 0.0643893 0.0619816 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9062446837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8720928832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000035 0.001978 -0.001392 Rot= 1.000000 -0.000049 0.000053 0.000066 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 3.33D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1876 1315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3235 3111. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31495716 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026811 -0.000029437 0.000142993 2 9 0.000251407 0.000081200 0.000005723 3 9 0.000355417 0.000042133 0.000005508 4 8 -0.000164080 -0.000091487 -0.000358867 5 1 0.000047994 -0.000005772 0.000276488 6 7 -0.000002022 0.000103679 0.000182566 7 7 -0.000085759 -0.000043327 -0.000187277 8 7 0.000043381 0.000242093 0.000123256 9 7 0.000138428 0.000084470 -0.000126642 10 7 -0.000028156 0.000134322 0.000144455 11 6 -0.000052961 -0.000373202 -0.000079579 12 6 0.000019570 0.000290879 -0.000161428 13 6 0.000378943 -0.000059467 -0.000016994 14 6 0.000127823 0.000231114 0.000135008 15 6 -0.000355224 -0.000136446 0.000202385 16 6 0.000432278 0.000101411 0.000106818 17 6 -0.000569663 -0.000054970 -0.000244689 18 6 -0.000088854 -0.000020494 0.000249042 19 6 0.000299607 -0.000108216 -0.000379663 20 6 -0.000499391 0.000003385 0.000154891 21 6 0.000113011 0.000044670 -0.000271543 22 6 0.000015502 0.000238602 -0.000061952 23 6 -0.000173532 -0.000173086 0.000036391 24 6 -0.000053979 -0.000196745 0.000062222 25 6 -0.000014828 -0.000146990 -0.000031700 26 6 -0.000078654 -0.000206046 0.000132377 27 6 -0.000071884 -0.000285413 0.000059479 28 6 0.000019646 0.000172901 0.000048497 29 6 0.000110067 0.000179576 -0.000187774 30 6 0.000008394 0.000375304 0.000129618 31 6 0.000052038 -0.000296532 -0.000310726 32 1 -0.000009700 0.000003700 0.000069177 33 1 -0.000006098 -0.000085678 0.000063242 34 1 -0.000008249 0.000040175 0.000086947 35 1 -0.000014594 -0.000043302 0.000034686 36 1 -0.000002520 -0.000084197 -0.000063960 37 1 0.000012904 0.000075042 0.000011683 38 1 -0.000006931 0.000098127 0.000039807 39 1 0.000025368 -0.000019532 -0.000073203 40 1 0.000012543 -0.000017701 -0.000044708 41 1 -0.000042603 -0.000009103 0.000092625 42 1 0.000058290 -0.000140681 0.000004944 43 1 -0.000219743 0.000085039 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569663 RMS 0.000167584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333092 RMS 0.000091274 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= -1.02D-05 DEPred=-9.39D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1406D-02 Trust test= 1.08D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00864 0.01032 0.01090 0.01115 Eigenvalues --- 0.01447 0.01556 0.01586 0.01612 0.01668 Eigenvalues --- 0.01787 0.01815 0.01832 0.01997 0.02067 Eigenvalues --- 0.02101 0.02105 0.02130 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02213 0.02217 Eigenvalues --- 0.02251 0.02360 0.02386 0.02441 0.02469 Eigenvalues --- 0.02504 0.02556 0.02677 0.02704 0.02875 Eigenvalues --- 0.03843 0.04641 0.05207 0.05620 0.05936 Eigenvalues --- 0.06624 0.09175 0.09186 0.10807 0.12385 Eigenvalues --- 0.12922 0.15740 0.15863 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16323 Eigenvalues --- 0.16645 0.17574 0.17969 0.20512 0.20979 Eigenvalues --- 0.22020 0.22869 0.22996 0.23211 0.23355 Eigenvalues --- 0.23803 0.24235 0.24428 0.24624 0.24819 Eigenvalues --- 0.24895 0.24999 0.25056 0.25505 0.26304 Eigenvalues --- 0.28864 0.30023 0.30597 0.30795 0.31227 Eigenvalues --- 0.32957 0.33435 0.34048 0.34629 0.34965 Eigenvalues --- 0.35056 0.35126 0.35189 0.35317 0.35390 Eigenvalues --- 0.35417 0.35438 0.35531 0.35695 0.35808 Eigenvalues --- 0.35917 0.35960 0.36648 0.38420 0.40088 Eigenvalues --- 0.41271 0.42010 0.42546 0.45822 0.46541 Eigenvalues --- 0.46749 0.47890 0.47972 0.48837 0.49215 Eigenvalues --- 0.50314 0.50826 0.52226 0.52764 0.54034 Eigenvalues --- 0.54791 0.56629 0.57742 0.58508 0.61728 Eigenvalues --- 0.63273 0.66016 1.29555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.03407325D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07730 -0.54826 -0.23126 -0.47368 -0.02092 RFO-DIIS coefs: 0.11000 0.09535 -0.00852 Iteration 1 RMS(Cart)= 0.00706265 RMS(Int)= 0.00002050 Iteration 2 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29164 0.00014 -0.00020 0.00035 0.00015 3.29179 R2 3.23955 -0.00005 0.00075 -0.00054 0.00020 3.23975 R3 2.53915 -0.00026 -0.00187 0.00071 -0.00116 2.53799 R4 2.54952 0.00033 0.00255 -0.00083 0.00173 2.55125 R5 1.84863 -0.00026 0.00185 -0.00127 0.00057 1.84920 R6 2.59956 0.00014 -0.00084 0.00043 -0.00041 2.59915 R7 2.56016 0.00021 -0.00107 0.00078 -0.00029 2.55987 R8 2.50081 -0.00000 -0.00182 0.00082 -0.00100 2.49981 R9 2.55918 0.00022 0.00134 -0.00066 0.00068 2.55986 R10 2.49647 -0.00013 0.00021 -0.00023 -0.00001 2.49645 R11 2.53205 0.00005 0.00152 -0.00065 0.00087 2.53292 R12 2.74647 -0.00002 -0.00106 0.00060 -0.00046 2.74602 R13 2.46004 -0.00000 -0.00093 0.00050 -0.00043 2.45961 R14 2.60170 0.00031 -0.00021 0.00043 0.00022 2.60193 R15 2.19187 0.00019 -0.00043 0.00033 -0.00009 2.19178 R16 2.04151 -0.00005 0.00034 -0.00033 0.00001 2.04152 R17 2.04033 -0.00006 0.00037 -0.00035 0.00001 2.04035 R18 2.86746 0.00011 0.00060 0.00015 0.00075 2.86821 R19 2.05320 -0.00011 0.00017 -0.00033 -0.00015 2.05305 R20 2.06566 -0.00019 0.00073 -0.00078 -0.00005 2.06561 R21 2.97213 0.00002 0.00126 0.00083 0.00209 2.97421 R22 2.77481 -0.00012 -0.00053 -0.00048 -0.00101 2.77380 R23 2.79448 -0.00023 -0.00107 -0.00055 -0.00162 2.79286 R24 2.77428 -0.00008 -0.00013 -0.00062 -0.00076 2.77352 R25 2.99925 -0.00010 0.00168 -0.00049 0.00118 3.00043 R26 2.54415 0.00020 0.00090 -0.00010 0.00080 2.54495 R27 2.04486 -0.00003 0.00018 -0.00019 -0.00001 2.04484 R28 2.73603 -0.00001 -0.00159 0.00012 -0.00146 2.73458 R29 2.55481 0.00019 0.00057 0.00064 0.00121 2.55603 R30 2.05721 -0.00000 0.00065 -0.00028 0.00036 2.05757 R31 2.52917 -0.00016 -0.00012 0.00049 0.00037 2.52953 R32 2.79118 0.00007 -0.00006 0.00015 0.00009 2.79127 R33 2.05064 -0.00009 0.00043 -0.00040 0.00002 2.05067 R34 2.58420 -0.00003 -0.00009 0.00009 -0.00001 2.58419 R35 2.04127 -0.00006 0.00046 -0.00038 0.00007 2.04135 R36 2.78912 -0.00000 -0.00036 0.00023 -0.00014 2.78899 R37 2.64658 0.00014 -0.00053 0.00049 -0.00004 2.64655 R38 2.64512 0.00031 0.00010 0.00039 0.00049 2.64562 R39 2.61842 -0.00017 -0.00039 0.00001 -0.00039 2.61803 R40 2.04923 -0.00010 0.00068 -0.00058 0.00010 2.04933 R41 2.64491 0.00021 -0.00002 0.00031 0.00029 2.64520 R42 2.04847 -0.00005 0.00050 -0.00038 0.00013 2.04860 R43 2.64374 0.00015 -0.00018 0.00031 0.00013 2.64387 R44 2.71264 -0.00022 0.00028 -0.00051 -0.00023 2.71241 R45 2.61966 -0.00023 -0.00038 -0.00010 -0.00048 2.61918 R46 2.04863 -0.00002 0.00055 -0.00034 0.00020 2.04883 R47 2.04738 -0.00009 0.00022 -0.00029 -0.00006 2.04731 A1 1.55400 0.00017 -0.00007 0.00026 0.00019 1.55419 A2 1.86428 0.00005 -0.00015 0.00009 -0.00005 1.86422 A3 1.79372 0.00015 0.00230 -0.00133 0.00097 1.79469 A4 1.79366 0.00007 0.00098 -0.00070 0.00028 1.79393 A5 1.91039 0.00001 -0.00120 0.00074 -0.00046 1.90993 A6 2.09789 -0.00011 -0.00017 -0.00038 -0.00055 2.09734 A7 2.27471 0.00010 0.00142 -0.00038 0.00105 2.27575 A8 1.94947 -0.00003 0.00059 -0.00046 0.00014 1.94960 A9 2.00053 -0.00013 -0.00153 0.00101 -0.00051 2.00001 A10 2.15868 0.00012 0.00048 -0.00013 0.00035 2.15903 A11 2.12398 0.00001 0.00105 -0.00088 0.00017 2.12414 A12 1.92645 -0.00011 -0.00055 0.00028 -0.00027 1.92618 A13 2.21210 0.00014 -0.00030 0.00044 0.00014 2.21224 A14 2.14464 -0.00003 0.00084 -0.00071 0.00013 2.14476 A15 1.92560 -0.00019 -0.00074 0.00007 -0.00067 1.92493 A16 1.88827 0.00003 0.00012 0.00036 0.00047 1.88874 A17 1.90578 0.00015 -0.00015 0.00042 0.00027 1.90605 A18 1.96037 0.00011 -0.00013 0.00066 0.00053 1.96090 A19 1.87804 -0.00006 -0.00048 -0.00072 -0.00120 1.87684 A20 1.90525 -0.00003 0.00141 -0.00080 0.00061 1.90586 A21 1.97738 -0.00001 -0.00193 0.00077 -0.00116 1.97622 A22 2.00636 -0.00013 0.00003 -0.00042 -0.00039 2.00597 A23 2.00776 -0.00002 0.00089 -0.00050 0.00039 2.00814 A24 2.11238 0.00014 0.00096 -0.00029 0.00067 2.11305 A25 2.10893 0.00005 0.00089 0.00015 0.00104 2.10998 A26 2.02941 0.00005 -0.00240 0.00042 -0.00197 2.02744 A27 2.16971 -0.00006 -0.00070 -0.00015 -0.00084 2.16887 A28 1.95016 -0.00001 0.00237 -0.00049 0.00187 1.95202 A29 2.07201 0.00001 -0.00010 0.00029 0.00018 2.07219 A30 2.09130 0.00003 -0.00022 0.00044 0.00021 2.09152 A31 2.09668 0.00013 -0.00064 0.00065 0.00001 2.09668 A32 2.08292 -0.00007 0.00099 -0.00060 0.00039 2.08331 A33 2.10344 -0.00005 -0.00037 -0.00003 -0.00041 2.10303 A34 2.10803 0.00009 0.00066 -0.00033 0.00032 2.10834 A35 2.07433 0.00008 -0.00031 0.00030 -0.00001 2.07431 A36 2.08515 -0.00017 -0.00046 -0.00000 -0.00046 2.08469 A37 2.03924 -0.00001 0.00344 -0.00057 0.00287 2.04212 A38 2.06202 -0.00002 -0.00169 0.00022 -0.00148 2.06055 A39 2.16784 0.00005 -0.00132 0.00031 -0.00101 2.16683 A40 2.12216 -0.00001 -0.00290 -0.00020 -0.00312 2.11904 A41 2.06207 -0.00013 -0.00130 -0.00028 -0.00156 2.06050 A42 2.11284 0.00007 -0.00077 -0.00027 -0.00103 2.11181 A43 2.10342 0.00006 0.00226 0.00062 0.00287 2.10629 A44 2.19327 -0.00001 -0.00026 -0.00018 -0.00044 2.19283 A45 2.02839 -0.00005 0.00094 -0.00086 0.00008 2.02847 A46 2.12922 -0.00012 -0.00070 -0.00023 -0.00093 2.12828 A47 1.92801 0.00007 -0.00023 0.00003 -0.00020 1.92780 A48 1.94615 0.00006 -0.00009 0.00064 0.00055 1.94670 A49 1.99254 -0.00012 -0.00006 -0.00008 -0.00014 1.99240 A50 2.19588 -0.00007 -0.00007 -0.00040 -0.00047 2.19541 A51 2.09466 0.00019 0.00012 0.00047 0.00059 2.09525 A52 1.93197 -0.00012 -0.00021 -0.00011 -0.00031 1.93165 A53 2.10158 0.00011 0.00151 -0.00049 0.00102 2.10260 A54 2.24957 0.00001 -0.00132 0.00061 -0.00071 2.24886 A55 1.99677 0.00010 -0.00025 0.00038 0.00013 1.99690 A56 2.07811 0.00006 -0.00015 0.00020 0.00005 2.07816 A57 2.20826 -0.00015 0.00041 -0.00058 -0.00017 2.20809 A58 2.11857 -0.00013 0.00035 -0.00051 -0.00016 2.11842 A59 2.08786 0.00005 -0.00025 0.00022 -0.00003 2.08783 A60 2.07675 0.00009 -0.00010 0.00029 0.00019 2.07693 A61 2.10767 -0.00005 0.00012 -0.00019 -0.00007 2.10759 A62 2.10242 0.00006 -0.00070 0.00057 -0.00013 2.10229 A63 2.07303 -0.00001 0.00057 -0.00037 0.00020 2.07323 A64 2.08882 -0.00008 0.00063 -0.00056 0.00007 2.08889 A65 2.09908 -0.00002 0.00064 -0.00047 0.00017 2.09925 A66 2.09528 0.00010 -0.00127 0.00103 -0.00025 2.09503 A67 2.09658 0.00017 -0.00129 0.00115 -0.00015 2.09644 A68 2.09281 -0.00012 0.00042 -0.00048 -0.00006 2.09275 A69 2.09379 -0.00005 0.00087 -0.00066 0.00021 2.09399 A70 2.08871 -0.00010 0.00118 -0.00093 0.00025 2.08896 A71 2.09517 0.00010 -0.00145 0.00109 -0.00036 2.09481 A72 2.09930 0.00001 0.00028 -0.00017 0.00011 2.09941 A73 2.10782 -0.00003 -0.00054 0.00025 -0.00029 2.10753 A74 2.07985 0.00007 -0.00080 0.00065 -0.00015 2.07970 A75 2.09551 -0.00004 0.00134 -0.00090 0.00045 2.09596 A76 3.13990 0.00015 -0.00181 0.00154 -0.00027 3.13963 A77 3.14130 0.00001 -0.00024 0.00062 0.00038 3.14168 D1 0.00558 0.00005 -0.00095 0.00071 -0.00024 0.00534 D2 3.13133 0.00003 -0.00137 0.00024 -0.00112 3.13020 D3 -0.00664 -0.00005 0.00082 -0.00059 0.00023 -0.00641 D4 3.12396 -0.00002 -0.00034 -0.00009 -0.00044 3.12352 D5 -0.86425 0.00006 -0.00202 0.00222 0.00019 -0.86406 D6 1.66695 0.00010 -0.00301 0.00220 -0.00080 1.66615 D7 2.89194 0.00003 -0.00215 0.00156 -0.00058 2.89136 D8 -0.00813 0.00005 -0.00056 0.00120 0.00064 -0.00750 D9 3.13490 -0.00002 0.00074 -0.00078 -0.00004 3.13486 D10 0.00641 -0.00001 -0.00026 -0.00024 -0.00050 0.00591 D11 -3.13177 -0.00005 0.00399 -0.00330 0.00069 -3.13108 D12 -0.00194 0.00005 -0.00122 0.00137 0.00015 -0.00179 D13 3.12058 0.00005 0.00111 0.00081 0.00192 3.12250 D14 0.00636 -0.00006 0.00111 -0.00161 -0.00050 0.00586 D15 -3.13663 0.00000 -0.00017 0.00033 0.00016 -3.13647 D16 -0.00301 -0.00002 0.00097 -0.00073 0.00024 -0.00277 D17 3.13533 0.00001 -0.00309 0.00219 -0.00090 3.13443 D18 -3.12299 -0.00002 -0.00164 -0.00010 -0.00174 -3.12473 D19 0.01535 0.00001 -0.00570 0.00282 -0.00288 0.01247 D20 -0.81757 0.00000 -0.00456 0.00092 -0.00364 -0.82121 D21 -2.96841 -0.00003 -0.00401 -0.00018 -0.00418 -2.97260 D22 1.24305 -0.00009 -0.00568 0.00034 -0.00534 1.23771 D23 2.30044 0.00000 -0.00171 0.00024 -0.00148 2.29896 D24 0.14960 -0.00003 -0.00116 -0.00086 -0.00202 0.14758 D25 -1.92213 -0.00009 -0.00283 -0.00034 -0.00317 -1.92530 D26 -0.00285 -0.00003 0.00079 -0.00063 0.00017 -0.00268 D27 -3.12960 -0.00001 0.00119 -0.00018 0.00101 -3.12859 D28 -0.00250 -0.00001 -0.00014 0.00016 0.00002 -0.00248 D29 -3.13539 -0.00000 -0.00126 0.00071 -0.00055 -3.13594 D30 1.17424 0.00003 0.00412 -0.00043 0.00369 1.17793 D31 -1.31575 0.00009 0.00561 -0.00040 0.00522 -1.31053 D32 -2.62145 0.00003 0.00416 0.00004 0.00419 -2.61726 D33 -3.00067 0.00000 0.00366 0.00052 0.00418 -2.99649 D34 0.79252 0.00007 0.00516 0.00055 0.00571 0.79824 D35 -0.51318 0.00001 0.00371 0.00098 0.00468 -0.50849 D36 -0.90334 -0.00001 0.00501 -0.00055 0.00447 -0.89887 D37 2.88986 0.00005 0.00651 -0.00051 0.00600 2.89586 D38 1.58416 -0.00000 0.00506 -0.00008 0.00497 1.58913 D39 -0.02579 0.00004 0.00017 -0.00057 -0.00039 -0.02618 D40 -2.58840 0.00007 0.00090 0.00001 0.00091 -2.58749 D41 2.45420 0.00002 -0.00201 -0.00020 -0.00220 2.45199 D42 -0.10841 0.00005 -0.00128 0.00039 -0.00090 -0.10932 D43 0.07577 0.00003 -0.00053 0.00046 -0.00007 0.07570 D44 2.67481 0.00002 0.00077 -0.00025 0.00052 2.67533 D45 -2.40116 0.00002 0.00041 -0.00046 -0.00006 -2.40121 D46 0.19788 0.00001 0.00171 -0.00117 0.00054 0.19842 D47 -2.90668 0.00005 0.00877 0.00073 0.00948 -2.89720 D48 0.25357 0.00005 0.01017 -0.00004 0.01013 0.26370 D49 -0.27320 0.00000 0.00737 0.00028 0.00763 -0.26556 D50 2.88705 0.00001 0.00877 -0.00049 0.00828 2.89534 D51 2.27473 0.00007 0.01050 0.00077 0.01127 2.28599 D52 -0.84821 0.00007 0.01191 0.00001 0.01192 -0.83629 D53 0.06528 -0.00005 -0.01311 -0.00139 -0.01450 0.05078 D54 3.10225 -0.00004 -0.01080 -0.00071 -0.01153 3.09072 D55 -2.51986 -0.00003 -0.01110 -0.00108 -0.01219 -2.53205 D56 0.51711 -0.00003 -0.00880 -0.00040 -0.00922 0.50790 D57 1.22276 -0.00009 -0.01434 -0.00152 -0.01586 1.20690 D58 -2.02345 -0.00008 -0.01204 -0.00084 -0.01289 -2.03635 D59 -0.22401 0.00000 -0.00327 0.00020 -0.00307 -0.22707 D60 -2.56261 -0.00004 -0.00206 -0.00062 -0.00267 -2.56528 D61 2.27539 0.00006 0.00102 0.00041 0.00142 2.27681 D62 -0.06321 0.00002 0.00222 -0.00040 0.00182 -0.06139 D63 3.13300 -0.00002 -0.00125 -0.00016 -0.00139 3.13162 D64 -0.20010 -0.00001 -0.00200 -0.00034 -0.00233 -0.20243 D65 -0.02747 -0.00002 -0.00265 0.00061 -0.00204 -0.02951 D66 2.92261 -0.00001 -0.00340 0.00043 -0.00297 2.91964 D67 -2.84537 0.00006 -0.00205 0.00013 -0.00191 -2.84728 D68 0.46804 0.00000 -0.00453 0.00035 -0.00417 0.46386 D69 0.48402 0.00004 -0.00142 0.00037 -0.00102 0.48300 D70 -2.48575 -0.00001 -0.00390 0.00060 -0.00329 -2.48904 D71 -0.24574 -0.00013 -0.00044 -0.00063 -0.00106 -0.24679 D72 2.71254 -0.00008 0.00220 -0.00088 0.00135 2.71388 D73 2.76938 0.00008 0.00821 0.00127 0.00946 2.77884 D74 -0.26452 0.00009 0.00587 0.00057 0.00643 -0.25809 D75 -0.05402 0.00000 0.00591 -0.00083 0.00507 -0.04895 D76 3.07087 -0.00002 0.00547 -0.00133 0.00413 3.07500 D77 1.27736 -0.00001 0.00567 -0.00035 0.00532 1.28268 D78 -1.88093 -0.00003 0.00523 -0.00085 0.00438 -1.87655 D79 -2.67448 0.00003 0.00438 0.00022 0.00461 -2.66987 D80 0.45041 0.00001 0.00394 -0.00028 0.00367 0.45408 D81 0.00665 0.00004 -0.00058 0.00038 -0.00019 0.00646 D82 3.13879 0.00004 0.00063 -0.00021 0.00042 3.13921 D83 -3.12276 0.00001 0.00069 -0.00016 0.00053 -3.12223 D84 0.00937 -0.00000 0.00190 -0.00075 0.00115 0.01052 D85 -2.95594 -0.00000 0.00146 -0.00012 0.00134 -2.95460 D86 0.18602 0.00000 0.00173 -0.00036 0.00137 0.18739 D87 0.19551 0.00001 0.00020 0.00049 0.00070 0.19621 D88 -2.94572 0.00001 0.00047 0.00026 0.00073 -2.94499 D89 -3.13245 -0.00000 0.00053 -0.00034 0.00019 -3.13226 D90 0.02134 -0.00000 0.00108 -0.00067 0.00041 0.02176 D91 0.00878 -0.00000 0.00026 -0.00011 0.00016 0.00894 D92 -3.12061 -0.00000 0.00081 -0.00043 0.00038 -3.12023 D93 3.13437 0.00000 -0.00054 0.00038 -0.00016 3.13421 D94 -0.00612 0.00000 -0.00111 0.00071 -0.00041 -0.00653 D95 -0.00687 0.00000 -0.00028 0.00015 -0.00013 -0.00700 D96 3.13583 0.00000 -0.00085 0.00048 -0.00037 3.13545 D97 -0.00472 0.00000 0.00004 -0.00005 -0.00001 -0.00473 D98 -3.14014 -0.00000 0.00010 -0.00008 0.00002 -3.14012 D99 3.12488 0.00000 -0.00051 0.00028 -0.00023 3.12465 D100 -0.01055 0.00000 -0.00045 0.00025 -0.00020 -0.01075 D101 -0.00136 0.00000 -0.00033 0.00016 -0.00017 -0.00153 D102 -3.13965 -0.00000 -0.00036 0.00011 -0.00025 -3.13991 D103 3.13408 0.00000 -0.00038 0.00019 -0.00019 3.13388 D104 -0.00421 -0.00000 -0.00041 0.00013 -0.00028 -0.00449 D105 0.00325 0.00000 0.00032 -0.00012 0.00019 0.00344 D106 -3.13999 -0.00000 0.00028 -0.00017 0.00011 -3.13988 D107 3.14154 0.00000 0.00035 -0.00007 0.00028 -3.14137 D108 -0.00170 0.00000 0.00031 -0.00011 0.00020 -0.00150 D109 0.00092 -0.00000 -0.00001 -0.00003 -0.00004 0.00088 D110 3.14141 -0.00000 0.00057 -0.00036 0.00020 -3.14157 D111 -3.13902 0.00000 0.00002 0.00001 0.00004 -3.13898 D112 0.00146 0.00000 0.00060 -0.00032 0.00028 0.00175 Item Value Threshold Converged? Maximum Force 0.000333 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.047116 0.000006 NO RMS Displacement 0.007060 0.000004 NO Predicted change in Energy=-8.963947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727890 5.240673 7.310159 2 9 0 -1.095882 8.020664 3.921814 3 9 0 3.924505 9.705484 4.029649 4 8 0 3.117552 5.630449 4.847968 5 1 0 3.277121 5.420233 3.905674 6 7 0 5.237526 7.475388 0.926992 7 7 0 4.340737 6.059021 2.430113 8 7 0 4.961783 7.084675 3.060458 9 7 0 2.063856 7.505576 8.468355 10 7 0 -0.541172 9.413356 15.369308 11 6 0 4.530917 6.342137 1.153832 12 6 0 5.486238 7.916052 2.149234 13 6 0 4.960048 7.158298 4.511721 14 6 0 3.561384 6.916616 5.049321 15 6 0 2.449346 8.025764 4.947935 16 6 0 1.087718 7.555165 4.618158 17 6 0 0.142553 8.434921 4.235568 18 6 0 0.386267 9.852921 4.390188 19 6 0 1.675071 10.261938 4.355629 20 6 0 2.686318 9.392028 4.467041 21 6 0 3.118018 7.538173 6.302968 22 6 0 2.336445 6.871946 7.364591 23 6 0 1.067986 5.464985 8.876489 24 6 0 1.344320 6.720942 9.341521 25 6 0 0.940915 7.283199 10.645100 26 6 0 0.407134 6.472879 11.654971 27 6 0 0.022452 7.016059 12.870009 28 6 0 0.173664 8.389454 13.094313 29 6 0 0.712518 9.208619 12.096305 30 6 0 1.091748 8.654423 10.883838 31 6 0 -0.221389 8.956899 14.352150 32 1 0 4.146528 5.707988 0.368205 33 1 0 6.025720 8.812638 2.415420 34 1 0 0.854801 6.501997 4.704729 35 1 0 -0.448568 10.487026 4.684283 36 1 0 3.761628 8.312185 6.708252 37 1 0 0.511605 4.672377 9.355151 38 1 0 0.298352 5.404705 11.502598 39 1 0 -0.388578 6.381386 13.646831 40 1 0 0.830443 10.271926 12.272237 41 1 0 1.509745 9.282713 10.106491 42 1 0 5.352719 8.128485 4.803041 43 1 0 5.607019 6.373633 4.912391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213725 0.000000 3 F 5.959984 5.296653 0.000000 4 O 2.854028 4.931928 4.233997 0.000000 5 H 3.744714 5.087795 4.335649 0.978555 0.000000 6 N 7.619470 7.026973 4.040276 4.824121 4.115750 7 N 5.595669 5.969090 4.003555 2.743333 1.927851 8 N 5.649635 6.189775 2.980591 2.951466 2.514526 9 N 2.565945 5.560602 5.291854 4.211126 5.161271 10 N 9.354667 11.545233 12.190794 11.764151 12.725537 11 C 6.853507 6.491536 4.466560 4.018798 3.161415 12 C 6.922282 6.817425 3.029363 4.256503 3.767545 13 C 4.685658 6.145401 2.791577 2.417059 2.494074 14 C 3.358850 4.917349 2.991551 1.375410 1.904703 15 C 3.722544 3.690744 2.416775 2.488780 2.925801 16 C 3.607432 2.338738 3.607987 2.806701 3.139913 17 C 4.708463 1.343046 3.994983 4.134092 4.361501 18 C 5.621300 2.402770 3.559614 5.049629 5.314180 19 C 5.826246 3.590221 2.340054 4.875842 5.119680 20 C 5.122076 4.059920 1.350064 3.805331 4.054545 21 C 2.867995 4.864118 3.242783 2.399257 3.202811 22 C 1.741940 4.995312 4.655396 2.912874 3.867357 23 C 1.714402 5.980186 7.045097 4.522950 5.439786 24 C 2.542588 6.084167 6.616708 4.952327 5.914050 25 C 3.989119 7.063638 7.650717 6.409062 7.372134 26 C 4.705328 8.028476 8.998176 7.375049 8.330456 27 C 6.080496 9.073593 10.030503 8.709346 9.669479 28 C 6.766600 9.267281 9.897923 9.180457 10.142919 29 C 6.299426 8.455995 8.696819 8.433616 9.381657 30 C 4.982925 7.325104 7.490604 7.048406 7.995662 31 C 8.197540 10.508720 11.149119 10.608642 11.570499 32 H 7.366066 6.742364 5.425443 4.597072 3.654088 33 H 7.428913 7.322135 2.796071 4.949854 4.613466 34 H 3.023490 2.593158 4.487889 2.429024 2.770620 35 H 6.257509 2.661450 4.490336 6.027466 6.337143 36 H 3.732636 5.607551 3.023694 3.326740 4.056177 37 H 2.446283 6.581504 8.083379 5.293729 6.156636 38 H 4.432497 8.139743 9.353644 7.230695 8.160059 39 H 6.777468 9.887542 11.051810 9.501414 10.452335 40 H 7.123281 8.860501 8.822377 9.049527 9.976198 41 H 4.919873 6.828784 6.552695 6.601223 7.516149 42 H 5.269202 6.509428 2.263816 3.352339 3.528173 43 H 4.698993 6.973008 3.835534 2.598831 2.711250 6 7 8 9 10 6 N 0.000000 7 N 2.251599 0.000000 8 N 2.186405 1.354621 0.000000 9 N 8.182008 6.613401 6.149837 0.000000 10 N 15.675763 14.230508 13.682582 7.618986 0.000000 11 C 1.354626 1.321066 2.090988 7.806550 15.402539 12 C 1.322844 2.199916 1.340362 7.198089 14.606230 13 C 3.609407 2.434142 1.453130 4.915636 12.378849 14 C 4.485006 2.864107 2.438225 3.778790 11.382741 15 C 4.923906 3.712798 3.280329 3.579462 10.930398 16 C 5.554456 4.196203 4.201925 3.972319 11.031472 17 C 6.150295 5.150662 5.140917 4.740418 11.197543 18 C 6.417251 5.820086 5.510601 4.995576 11.026987 19 C 5.675517 5.336468 4.751310 4.966206 11.266453 20 C 4.765933 4.242064 3.532718 4.467289 11.369986 21 C 5.779046 4.322260 3.757526 2.408572 9.955124 22 C 7.086826 5.387681 5.046109 1.301571 8.877777 23 C 9.198983 7.253932 7.184098 2.307020 7.767607 24 C 9.302179 7.562024 7.257416 1.376881 6.865740 25 C 10.627296 8.974598 8.586826 2.459404 5.390018 26 C 11.807932 10.037057 9.746014 3.737073 4.831354 27 C 13.040078 11.338206 10.983123 4.876629 3.508732 28 C 13.210674 11.684202 11.194051 5.074796 2.595181 29 C 12.175111 10.794406 10.208522 4.229479 3.510870 30 C 10.849718 9.421120 8.868290 2.845945 4.833409 31 C 14.568099 13.089906 12.564745 6.476707 1.159838 32 H 2.150865 2.100573 3.131793 8.554605 16.147364 33 H 2.150559 3.228280 2.129294 7.351380 14.535754 34 H 5.867459 4.185912 4.462112 4.078464 11.142620 35 H 7.451098 6.901156 6.594293 5.433279 10.739232 36 H 6.025070 4.869762 4.031570 2.575075 9.733476 37 H 10.061067 8.033753 8.077526 3.350061 7.730155 38 H 11.854392 9.953843 9.789771 4.091124 5.632542 39 H 13.951495 12.177237 11.882436 5.839080 3.490422 40 H 12.488298 11.266682 10.586945 4.862460 3.494327 41 H 10.071047 8.793946 8.148284 2.479667 5.649829 42 H 3.932374 3.307201 2.068567 4.963785 12.166957 43 H 4.151361 2.804310 2.086041 5.145889 12.505490 11 12 13 14 15 11 C 0.000000 12 C 2.093006 0.000000 13 C 3.482196 2.536220 0.000000 14 C 4.055225 3.621387 1.517790 0.000000 15 C 4.643572 4.131281 2.691914 1.573886 0.000000 16 C 5.032754 5.056956 3.894069 2.590882 1.477920 17 C 5.756264 5.759947 4.991421 3.828296 2.448708 18 C 6.322794 5.897715 5.309919 4.374667 2.811740 19 C 5.811385 4.989624 4.521948 3.902635 2.439426 20 C 4.866388 3.923045 3.187694 2.689323 1.467683 21 C 5.471781 4.796328 2.597296 1.467834 1.587760 22 C 6.608323 6.181530 3.886407 2.619723 2.680349 23 C 8.508861 8.413361 6.088239 4.792857 4.888689 24 C 8.794097 8.385271 6.049110 4.834939 4.714577 25 C 10.191069 9.656097 7.333987 6.189829 5.940072 26 C 11.282580 10.873780 8.498520 7.333540 7.180976 27 C 12.571763 12.066398 9.708813 8.584700 8.346770 28 C 12.874480 12.175480 9.903843 8.852559 8.466077 29 C 11.938785 11.108706 8.931474 7.939099 7.450832 30 C 10.575801 9.805613 7.603026 6.569678 6.121538 31 C 14.269443 13.511903 11.265713 10.247671 9.820341 32 H 1.080328 3.137265 4.464743 4.869909 5.406148 33 H 3.151098 1.079705 2.875235 4.074959 4.452331 34 H 5.113536 5.475429 4.161855 2.759754 2.218917 35 H 7.378310 6.946820 6.353215 5.381524 3.811198 36 H 5.943440 4.890383 2.755433 2.177100 2.214234 37 H 9.284643 9.337754 7.030453 5.733928 5.867163 38 H 11.220087 10.986649 8.583639 7.387695 7.379724 39 H 13.426764 13.002439 10.614219 9.476595 9.296698 40 H 12.359436 11.388668 9.325981 8.419421 7.830165 41 H 9.895685 8.999900 6.907907 5.948328 5.391982 42 H 4.145254 2.665642 1.086426 2.176733 2.908801 43 H 3.909700 3.166810 1.093073 2.120897 3.563945 16 17 18 19 20 16 C 0.000000 17 C 1.346730 0.000000 18 C 2.413231 1.447076 0.000000 19 C 2.782180 2.387680 1.352592 0.000000 20 C 2.439759 2.727705 2.347033 1.338572 0.000000 21 C 2.638369 3.732518 4.059464 3.645973 2.644574 22 C 3.093380 4.128782 4.640742 4.580755 3.856038 23 C 4.743693 5.587047 6.312339 6.619478 6.122410 24 C 4.803324 5.518398 5.936569 6.124309 5.718060 25 C 6.034861 6.560941 6.784912 6.997808 6.757367 26 C 7.152012 7.679007 8.012628 8.321360 8.085942 27 C 8.337773 8.751066 8.949162 9.260753 9.129692 28 C 8.566022 8.858916 8.828858 9.062286 9.041483 29 C 7.667944 7.919258 7.739884 7.871090 7.882588 30 C 6.361378 6.719274 6.640903 6.748473 6.652969 31 C 9.921150 10.136575 10.020619 10.258174 10.313074 32 H 5.552520 6.198748 6.891761 6.538050 5.701299 33 H 5.551320 6.169867 6.065091 4.979259 3.961874 34 H 1.082085 2.112724 3.398110 3.864178 3.429757 35 H 3.310643 2.182179 1.088821 2.160676 3.327721 36 H 3.477264 4.384852 4.374969 3.700012 2.710236 37 H 5.575076 6.364202 7.176671 7.588944 7.134291 38 H 7.255556 7.875037 8.389323 8.750271 8.432093 39 H 9.223565 9.647330 9.916521 10.278316 10.138417 40 H 8.126001 8.272594 7.905666 7.961544 8.070909 41 H 5.769257 6.087339 5.853500 5.835977 5.761916 42 H 4.307333 5.249930 5.273498 4.275149 2.969703 43 H 4.680457 5.879404 6.295586 5.557798 4.223688 21 22 23 24 25 21 C 0.000000 22 C 1.477078 0.000000 23 C 3.888926 2.423708 0.000000 24 C 3.612018 2.217062 1.367495 0.000000 25 C 4.864042 3.588645 2.539692 1.475868 0.000000 26 C 6.093249 4.721108 3.028620 2.508367 1.400493 27 C 7.278815 5.973688 4.409895 3.779505 2.421808 28 C 7.450924 6.309530 5.209834 4.270576 2.794838 29 C 6.491500 5.521439 4.950593 3.765175 2.421860 30 C 5.131877 4.136616 3.768625 2.486138 1.400001 31 C 8.829143 7.727582 6.621089 5.705905 4.230182 32 H 6.295142 7.319878 9.051373 9.455096 10.879881 33 H 5.019165 6.470806 8.805187 8.617515 9.793980 34 H 2.958070 3.067083 4.304001 4.667698 5.992137 35 H 4.902695 5.292368 6.715313 6.252016 6.908438 36 H 1.085166 2.129839 4.479230 3.912740 4.951162 37 H 4.931733 3.482883 1.080234 2.211384 2.943580 38 H 6.287953 4.840426 2.737229 2.738026 2.162621 39 H 8.219897 6.865344 5.071246 4.653379 3.404587 40 H 6.952595 6.157344 5.890179 4.632780 3.404742 41 H 4.482940 3.743427 4.035233 2.678659 2.147493 42 H 2.755384 4.151908 6.484300 6.216610 7.369408 43 H 3.079770 4.118040 6.094467 6.156981 7.447401 26 27 28 29 30 26 C 0.000000 27 C 1.385403 0.000000 28 C 2.408209 1.399782 0.000000 29 C 2.787887 2.425310 1.399077 0.000000 30 C 2.412982 2.787921 2.408171 1.386010 0.000000 31 C 3.720238 2.454192 1.435345 2.454462 3.720888 32 H 11.914664 13.229291 13.598813 12.712008 11.339827 33 H 11.064009 12.188738 12.184597 11.050178 9.802204 34 H 6.964705 8.223676 8.626214 7.872829 6.547554 35 H 8.089259 8.903683 8.689971 7.610553 6.645712 36 H 6.253456 7.323157 7.325383 6.255540 4.967988 37 H 2.922652 4.252804 5.283199 5.303940 4.304665 38 H 1.084457 2.131290 3.384942 3.872181 3.401913 39 H 2.146866 1.084071 2.157250 3.407315 3.871976 40 H 3.872075 3.407469 2.156587 1.084195 2.147614 41 H 3.392449 3.871277 3.392654 2.144858 1.083392 42 H 8.610969 9.732687 9.779361 8.711478 7.443694 43 H 8.515341 9.742883 10.026401 9.143407 7.826101 31 32 33 34 35 31 C 0.000000 32 H 15.006160 0.000000 33 H 13.473407 4.166689 0.000000 34 H 10.012865 5.501941 6.108879 0.000000 35 H 9.790841 7.910919 7.061708 4.192809 0.000000 36 H 8.643452 6.864851 4.879034 3.967434 5.152876 37 H 6.623021 9.749377 9.783000 5.009163 7.519913 38 H 4.583466 11.784530 11.269142 6.908307 8.536821 39 H 2.675573 14.047867 13.160502 9.028939 9.858355 40 H 2.676133 13.173151 11.237315 8.454592 7.697999 41 H 4.596586 10.703527 8.931269 6.110677 5.889457 42 H 11.087941 5.194369 2.573272 4.783974 6.263526 43 H 11.390902 4.819310 3.515526 4.758486 7.324082 36 37 38 39 40 36 H 0.000000 37 H 5.551299 0.000000 38 H 6.590408 2.278883 0.000000 39 H 8.312405 4.706332 2.454286 0.000000 40 H 6.587136 6.321866 4.956340 4.302536 0.000000 41 H 4.190577 4.776609 4.295991 4.955334 2.475974 42 H 2.489005 7.490179 8.823246 10.687725 8.990784 43 H 3.223130 6.971057 8.517722 10.594229 9.601026 41 42 43 41 H 0.000000 42 H 6.650359 0.000000 43 H 7.226969 1.776550 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259198 0.0643962 0.0619808 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0153288353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9811757884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.004097 0.000919 -0.000738 Rot= 1.000000 -0.000037 0.000079 -0.000038 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3277 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3239 3114. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31496694 A.U. after 11 cycles NFock= 11 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 -0.000029090 -0.000143393 0.000171838 2 9 -0.000120901 -0.000114339 -0.000048588 3 9 -0.000080078 -0.000085342 0.000131030 4 8 -0.000156902 -0.000177870 -0.000645126 5 1 -0.000006235 0.000044277 0.000511910 6 7 0.000119609 0.000167031 -0.000456759 7 7 0.000035959 0.000017992 0.000020438 8 7 0.000122469 0.000092705 -0.000396498 9 7 0.000092111 0.000189106 0.000105706 10 7 -0.000077027 0.000194977 0.000249368 11 6 -0.000152248 -0.000317721 0.000194668 12 6 -0.000168276 0.000176973 0.000464202 13 6 0.000074818 0.000062887 0.000035059 14 6 0.000439643 0.000153217 0.000112972 15 6 -0.000272784 -0.000101489 0.000353195 16 6 0.000172494 0.000239741 0.000024742 17 6 0.000058422 -0.000012918 -0.000101538 18 6 -0.000266522 0.000100226 0.000181444 19 6 0.000220226 -0.000004511 -0.000275242 20 6 0.000060999 -0.000041289 -0.000033151 21 6 -0.000045398 0.000042607 -0.000253442 22 6 0.000019759 0.000054192 -0.000133958 23 6 -0.000140472 -0.000053995 -0.000024849 24 6 0.000037248 -0.000147125 0.000022742 25 6 -0.000006761 0.000050138 -0.000038897 26 6 -0.000014698 -0.000271953 -0.000022726 27 6 -0.000142292 -0.000116708 0.000305998 28 6 0.000031348 0.000014787 -0.000105952 29 6 0.000040834 0.000381085 0.000051603 30 6 0.000024472 0.000018800 -0.000016964 31 6 0.000104882 -0.000332073 -0.000352189 32 1 0.000003259 0.000014627 0.000074152 33 1 0.000017078 -0.000116809 0.000074377 34 1 0.000015652 0.000029345 0.000019649 35 1 0.000057176 -0.000051940 0.000024885 36 1 -0.000020443 -0.000053743 -0.000102506 37 1 0.000054337 0.000045874 -0.000074888 38 1 -0.000016006 0.000136274 0.000058777 39 1 0.000042019 -0.000005100 -0.000114373 40 1 0.000012680 -0.000079732 -0.000071766 41 1 -0.000048767 0.000019996 0.000087458 42 1 0.000066843 -0.000140090 0.000002530 43 1 -0.000159437 0.000121285 -0.000009332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645126 RMS 0.000167270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503560 RMS 0.000089649 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.78D-06 DEPred=-8.96D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 5.0454D-01 1.4447D-01 Trust test= 1.09D+00 RLast= 4.82D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00770 0.01027 0.01090 0.01118 Eigenvalues --- 0.01450 0.01520 0.01593 0.01621 0.01666 Eigenvalues --- 0.01787 0.01808 0.01835 0.01966 0.02064 Eigenvalues --- 0.02100 0.02105 0.02129 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02263 0.02385 0.02398 0.02444 0.02466 Eigenvalues --- 0.02523 0.02582 0.02644 0.02726 0.02882 Eigenvalues --- 0.03761 0.04641 0.05215 0.05669 0.06277 Eigenvalues --- 0.06613 0.09169 0.09270 0.10936 0.12391 Eigenvalues --- 0.12868 0.15812 0.15900 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16012 0.16282 Eigenvalues --- 0.16595 0.17697 0.18010 0.20525 0.20923 Eigenvalues --- 0.22039 0.22941 0.23081 0.23171 0.23319 Eigenvalues --- 0.23828 0.24214 0.24366 0.24622 0.24716 Eigenvalues --- 0.24914 0.25000 0.25081 0.25553 0.25997 Eigenvalues --- 0.28950 0.30129 0.30416 0.30967 0.31230 Eigenvalues --- 0.33004 0.33447 0.34172 0.34570 0.34971 Eigenvalues --- 0.35036 0.35145 0.35200 0.35316 0.35389 Eigenvalues --- 0.35421 0.35445 0.35552 0.35679 0.35731 Eigenvalues --- 0.35921 0.35959 0.36422 0.38719 0.40216 Eigenvalues --- 0.41906 0.42533 0.42808 0.45847 0.46424 Eigenvalues --- 0.46756 0.47943 0.48557 0.48692 0.49254 Eigenvalues --- 0.50293 0.51090 0.52217 0.53121 0.54241 Eigenvalues --- 0.55143 0.56677 0.57753 0.59522 0.61919 Eigenvalues --- 0.62776 0.69320 1.29716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.04836815D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36207 0.21109 -0.37422 -0.11334 -0.30858 RFO-DIIS coefs: 0.12615 0.08392 0.04345 -0.03054 Iteration 1 RMS(Cart)= 0.00507604 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29179 0.00014 0.00009 0.00024 0.00033 3.29212 R2 3.23975 -0.00011 0.00033 -0.00039 -0.00007 3.23968 R3 2.53799 0.00016 -0.00128 0.00076 -0.00052 2.53747 R4 2.55125 -0.00014 0.00173 -0.00086 0.00087 2.55212 R5 1.84920 -0.00050 0.00071 -0.00087 -0.00016 1.84904 R6 2.59915 0.00020 -0.00034 0.00031 -0.00003 2.59912 R7 2.55987 0.00034 -0.00038 0.00056 0.00018 2.56005 R8 2.49981 0.00036 -0.00099 0.00079 -0.00020 2.49961 R9 2.55986 -0.00009 0.00100 -0.00069 0.00031 2.56018 R10 2.49645 -0.00015 -0.00001 -0.00012 -0.00014 2.49632 R11 2.53292 -0.00025 0.00088 -0.00065 0.00023 2.53314 R12 2.74602 0.00003 -0.00055 0.00033 -0.00022 2.74580 R13 2.45961 0.00019 -0.00052 0.00043 -0.00010 2.45952 R14 2.60193 0.00017 0.00029 0.00001 0.00029 2.60222 R15 2.19178 0.00032 -0.00016 0.00023 0.00007 2.19184 R16 2.04152 -0.00006 0.00012 -0.00017 -0.00006 2.04147 R17 2.04035 -0.00007 0.00010 -0.00018 -0.00008 2.04027 R18 2.86821 -0.00003 0.00059 -0.00018 0.00042 2.86862 R19 2.05305 -0.00010 -0.00004 -0.00022 -0.00026 2.05279 R20 2.06561 -0.00018 0.00007 -0.00034 -0.00027 2.06534 R21 2.97421 0.00003 0.00061 0.00091 0.00151 2.97572 R22 2.77380 -0.00006 -0.00053 -0.00009 -0.00062 2.77319 R23 2.79286 -0.00019 -0.00089 -0.00033 -0.00122 2.79164 R24 2.77352 -0.00012 -0.00016 -0.00032 -0.00049 2.77303 R25 3.00043 -0.00011 0.00076 -0.00053 0.00024 3.00067 R26 2.54495 0.00001 0.00069 -0.00026 0.00044 2.54539 R27 2.04484 -0.00003 0.00005 -0.00008 -0.00003 2.04481 R28 2.73458 0.00007 -0.00088 0.00010 -0.00078 2.73380 R29 2.55603 0.00022 0.00046 0.00042 0.00088 2.55691 R30 2.05757 -0.00007 0.00035 -0.00024 0.00011 2.05768 R31 2.52953 0.00001 -0.00021 0.00043 0.00021 2.52974 R32 2.79127 0.00009 0.00007 0.00011 0.00018 2.79145 R33 2.05067 -0.00009 0.00009 -0.00019 -0.00010 2.05057 R34 2.58419 0.00001 -0.00009 0.00009 -0.00000 2.58419 R35 2.04135 -0.00009 0.00018 -0.00026 -0.00008 2.04126 R36 2.78899 0.00005 -0.00022 0.00021 -0.00001 2.78898 R37 2.64655 0.00015 -0.00012 0.00024 0.00012 2.64667 R38 2.64562 0.00012 0.00048 -0.00011 0.00038 2.64600 R39 2.61803 0.00002 -0.00045 0.00028 -0.00017 2.61786 R40 2.04933 -0.00014 0.00022 -0.00035 -0.00013 2.04920 R41 2.64520 0.00008 0.00029 -0.00005 0.00024 2.64544 R42 2.04860 -0.00010 0.00020 -0.00026 -0.00006 2.04854 R43 2.64387 0.00011 0.00009 0.00008 0.00017 2.64405 R44 2.71241 -0.00015 -0.00016 -0.00014 -0.00030 2.71211 R45 2.61918 -0.00003 -0.00052 0.00024 -0.00028 2.61890 R46 2.04883 -0.00009 0.00028 -0.00029 -0.00001 2.04882 R47 2.04731 -0.00007 -0.00002 -0.00010 -0.00012 2.04719 A1 1.55419 0.00007 0.00038 -0.00021 0.00018 1.55437 A2 1.86422 0.00006 -0.00022 0.00048 0.00026 1.86448 A3 1.79469 -0.00018 0.00175 -0.00129 0.00046 1.79515 A4 1.79393 0.00001 0.00079 -0.00056 0.00022 1.79416 A5 1.90993 0.00018 -0.00063 0.00055 -0.00008 1.90985 A6 2.09734 -0.00019 -0.00039 -0.00019 -0.00058 2.09675 A7 2.27575 0.00001 0.00106 -0.00038 0.00068 2.27643 A8 1.94960 -0.00008 0.00033 -0.00035 -0.00002 1.94958 A9 2.00001 0.00002 -0.00128 0.00091 -0.00037 1.99964 A10 2.15903 0.00003 0.00066 -0.00031 0.00035 2.15938 A11 2.12414 -0.00005 0.00062 -0.00060 0.00002 2.12416 A12 1.92618 -0.00003 -0.00062 0.00039 -0.00023 1.92594 A13 2.21224 0.00011 0.00026 0.00018 0.00043 2.21267 A14 2.14476 -0.00008 0.00036 -0.00056 -0.00020 2.14456 A15 1.92493 -0.00018 -0.00078 0.00011 -0.00067 1.92425 A16 1.88874 0.00006 0.00040 0.00012 0.00052 1.88926 A17 1.90605 0.00009 0.00021 0.00004 0.00025 1.90630 A18 1.96090 0.00010 0.00034 0.00034 0.00068 1.96158 A19 1.87684 -0.00001 -0.00087 -0.00004 -0.00091 1.87593 A20 1.90586 -0.00005 0.00071 -0.00057 0.00013 1.90599 A21 1.97622 0.00002 -0.00112 0.00049 -0.00063 1.97560 A22 2.00597 -0.00007 -0.00062 -0.00015 -0.00078 2.00519 A23 2.00814 -0.00002 0.00063 -0.00013 0.00051 2.00865 A24 2.11305 0.00004 0.00093 -0.00043 0.00050 2.11355 A25 2.10998 0.00005 0.00067 0.00018 0.00085 2.11083 A26 2.02744 0.00012 -0.00148 0.00025 -0.00123 2.02621 A27 2.16887 -0.00012 -0.00088 -0.00012 -0.00100 2.16787 A28 1.95202 -0.00004 0.00140 -0.00043 0.00095 1.95298 A29 2.07219 0.00006 0.00002 0.00050 0.00052 2.07271 A30 2.09152 0.00002 0.00038 0.00019 0.00056 2.09208 A31 2.09668 0.00015 -0.00001 0.00035 0.00035 2.09703 A32 2.08331 -0.00009 0.00032 -0.00030 0.00002 2.08333 A33 2.10303 -0.00006 -0.00032 -0.00004 -0.00036 2.10266 A34 2.10834 -0.00005 0.00065 -0.00057 0.00007 2.10842 A35 2.07431 0.00012 0.00001 0.00028 0.00028 2.07459 A36 2.08469 -0.00007 -0.00067 0.00019 -0.00048 2.08421 A37 2.04212 -0.00010 0.00179 -0.00039 0.00140 2.04352 A38 2.06055 0.00005 -0.00096 0.00028 -0.00069 2.05986 A39 2.16683 0.00005 -0.00045 -0.00000 -0.00046 2.16637 A40 2.11904 -0.00002 -0.00146 -0.00027 -0.00174 2.11731 A41 2.06050 -0.00014 -0.00101 -0.00009 -0.00109 2.05941 A42 2.11181 0.00007 -0.00028 -0.00031 -0.00058 2.11124 A43 2.10629 0.00007 0.00139 0.00045 0.00184 2.10813 A44 2.19283 0.00007 -0.00043 0.00029 -0.00013 2.19269 A45 2.02847 -0.00012 0.00018 -0.00046 -0.00028 2.02819 A46 2.12828 -0.00004 -0.00055 0.00003 -0.00051 2.12777 A47 1.92780 -0.00003 0.00030 -0.00055 -0.00025 1.92756 A48 1.94670 0.00005 0.00025 0.00016 0.00042 1.94712 A49 1.99240 -0.00006 -0.00037 0.00021 -0.00016 1.99224 A50 2.19541 -0.00000 -0.00023 -0.00004 -0.00027 2.19514 A51 2.09525 0.00006 0.00059 -0.00017 0.00042 2.09568 A52 1.93165 0.00001 -0.00050 0.00033 -0.00017 1.93148 A53 2.10260 -0.00005 0.00123 -0.00079 0.00045 2.10305 A54 2.24886 0.00004 -0.00073 0.00046 -0.00028 2.24858 A55 1.99690 0.00006 0.00015 0.00001 0.00017 1.99707 A56 2.07816 0.00003 0.00005 0.00004 0.00008 2.07824 A57 2.20809 -0.00009 -0.00019 -0.00006 -0.00025 2.20784 A58 2.11842 -0.00007 -0.00017 -0.00005 -0.00022 2.11820 A59 2.08783 0.00003 -0.00002 0.00007 0.00004 2.08788 A60 2.07693 0.00004 0.00019 -0.00002 0.00017 2.07711 A61 2.10759 -0.00003 -0.00007 -0.00002 -0.00009 2.10750 A62 2.10229 0.00006 -0.00021 0.00030 0.00009 2.10238 A63 2.07323 -0.00003 0.00027 -0.00027 0.00000 2.07324 A64 2.08889 -0.00009 0.00015 -0.00029 -0.00013 2.08876 A65 2.09925 -0.00003 0.00021 -0.00025 -0.00004 2.09921 A66 2.09503 0.00012 -0.00036 0.00054 0.00018 2.09520 A67 2.09644 0.00019 -0.00029 0.00057 0.00027 2.09671 A68 2.09275 -0.00012 0.00001 -0.00020 -0.00019 2.09256 A69 2.09399 -0.00007 0.00028 -0.00036 -0.00008 2.09391 A70 2.08896 -0.00014 0.00038 -0.00054 -0.00016 2.08880 A71 2.09481 0.00013 -0.00049 0.00062 0.00013 2.09494 A72 2.09941 0.00000 0.00011 -0.00009 0.00003 2.09944 A73 2.10753 0.00004 -0.00036 0.00030 -0.00006 2.10746 A74 2.07970 0.00006 -0.00019 0.00028 0.00008 2.07978 A75 2.09596 -0.00009 0.00056 -0.00057 -0.00002 2.09594 A76 3.13963 0.00017 -0.00036 0.00086 0.00050 3.14013 A77 3.14168 -0.00002 0.00001 -0.00078 -0.00077 3.14092 D1 0.00534 0.00006 0.00013 0.00031 0.00044 0.00578 D2 3.13020 0.00004 -0.00076 0.00085 0.00009 3.13029 D3 -0.00641 -0.00005 -0.00022 -0.00021 -0.00043 -0.00683 D4 3.12352 -0.00002 -0.00031 -0.00020 -0.00051 3.12302 D5 -0.86406 0.00009 0.00032 0.00185 0.00218 -0.86188 D6 1.66615 0.00008 -0.00049 0.00157 0.00108 1.66723 D7 2.89136 0.00000 -0.00017 0.00101 0.00083 2.89219 D8 -0.00750 0.00000 0.00002 -0.00032 -0.00030 -0.00780 D9 3.13486 -0.00001 0.00032 -0.00031 0.00000 3.13486 D10 0.00591 0.00001 -0.00028 0.00033 0.00006 0.00597 D11 -3.13108 -0.00005 0.00129 -0.00147 -0.00019 -3.13127 D12 -0.00179 0.00002 -0.00040 0.00005 -0.00035 -0.00215 D13 3.12250 0.00001 0.00139 -0.00082 0.00057 3.12307 D14 0.00586 -0.00001 0.00023 0.00018 0.00041 0.00627 D15 -3.13647 -0.00000 -0.00006 0.00017 0.00011 -3.13636 D16 -0.00277 -0.00002 0.00045 -0.00025 0.00019 -0.00258 D17 3.13443 0.00003 -0.00104 0.00147 0.00043 3.13486 D18 -3.12473 -0.00000 -0.00156 0.00072 -0.00084 -3.12557 D19 0.01247 0.00005 -0.00305 0.00245 -0.00060 0.01187 D20 -0.82121 0.00000 -0.00435 0.00042 -0.00392 -0.82514 D21 -2.97260 -0.00004 -0.00454 -0.00014 -0.00468 -2.97728 D22 1.23771 -0.00006 -0.00574 0.00046 -0.00528 1.23243 D23 2.29896 -0.00001 -0.00216 -0.00063 -0.00279 2.29617 D24 0.14758 -0.00005 -0.00236 -0.00120 -0.00355 0.14403 D25 -1.92530 -0.00007 -0.00355 -0.00060 -0.00415 -1.92946 D26 -0.00268 -0.00004 0.00000 -0.00032 -0.00032 -0.00300 D27 -3.12859 -0.00003 0.00084 -0.00083 0.00002 -3.12857 D28 -0.00248 -0.00000 -0.00018 0.00016 -0.00003 -0.00251 D29 -3.13594 0.00002 -0.00089 0.00104 0.00015 -3.13580 D30 1.17793 -0.00004 0.00250 -0.00058 0.00192 1.17985 D31 -1.31053 0.00002 0.00403 -0.00042 0.00362 -1.30691 D32 -2.61726 0.00003 0.00297 0.00021 0.00317 -2.61409 D33 -2.99649 -0.00003 0.00270 -0.00013 0.00257 -2.99392 D34 0.79824 0.00002 0.00423 0.00003 0.00427 0.80251 D35 -0.50849 0.00004 0.00317 0.00066 0.00382 -0.50467 D36 -0.89887 -0.00004 0.00321 -0.00067 0.00254 -0.89633 D37 2.89586 0.00001 0.00474 -0.00050 0.00424 2.90010 D38 1.58913 0.00003 0.00367 0.00012 0.00379 1.59292 D39 -0.02618 -0.00001 0.00034 -0.00068 -0.00034 -0.02652 D40 -2.58749 0.00007 0.00182 0.00003 0.00185 -2.58564 D41 2.45199 -0.00003 -0.00137 -0.00063 -0.00200 2.44999 D42 -0.10932 0.00005 0.00011 0.00008 0.00019 -0.10913 D43 0.07570 0.00005 0.00043 0.00050 0.00093 0.07663 D44 2.67533 0.00004 0.00054 0.00052 0.00106 2.67639 D45 -2.40121 -0.00003 0.00056 -0.00052 0.00004 -2.40117 D46 0.19842 -0.00004 0.00068 -0.00050 0.00017 0.19859 D47 -2.89720 0.00008 0.00676 0.00061 0.00737 -2.88984 D48 0.26370 0.00006 0.00752 -0.00026 0.00726 0.27096 D49 -0.26556 -0.00002 0.00486 0.00005 0.00490 -0.26066 D50 2.89534 -0.00004 0.00562 -0.00082 0.00480 2.90013 D51 2.28599 0.00003 0.00781 0.00050 0.00830 2.29429 D52 -0.83629 0.00001 0.00857 -0.00038 0.00819 -0.82810 D53 0.05078 -0.00003 -0.00991 -0.00084 -0.01076 0.04002 D54 3.09072 -0.00003 -0.00863 -0.00029 -0.00893 3.08179 D55 -2.53205 -0.00001 -0.00771 -0.00035 -0.00805 -2.54010 D56 0.50790 -0.00000 -0.00642 0.00021 -0.00623 0.50167 D57 1.20690 -0.00007 -0.01056 -0.00091 -0.01148 1.19542 D58 -2.03635 -0.00007 -0.00928 -0.00036 -0.00965 -2.04600 D59 -0.22707 0.00000 -0.00180 -0.00057 -0.00236 -0.22943 D60 -2.56528 -0.00000 -0.00199 -0.00019 -0.00216 -2.56744 D61 2.27681 0.00004 0.00173 -0.00028 0.00144 2.27826 D62 -0.06139 0.00004 0.00154 0.00010 0.00164 -0.05976 D63 3.13162 -0.00002 -0.00156 0.00041 -0.00113 3.13049 D64 -0.20243 -0.00001 -0.00163 -0.00022 -0.00184 -0.20427 D65 -0.02951 -0.00000 -0.00232 0.00129 -0.00102 -0.03052 D66 2.91964 0.00001 -0.00239 0.00066 -0.00173 2.91791 D67 -2.84728 0.00002 0.00007 -0.00061 -0.00053 -2.84781 D68 0.46386 0.00000 -0.00205 0.00004 -0.00201 0.46185 D69 0.48300 0.00003 0.00007 0.00010 0.00019 0.48319 D70 -2.48904 0.00001 -0.00205 0.00075 -0.00129 -2.49033 D71 -0.24679 -0.00009 -0.00196 0.00011 -0.00185 -0.24864 D72 2.71388 -0.00007 0.00026 -0.00056 -0.00028 2.71361 D73 2.77884 0.00005 0.00658 0.00029 0.00686 2.78571 D74 -0.25809 0.00006 0.00530 -0.00029 0.00501 -0.25308 D75 -0.04895 -0.00004 0.00304 -0.00055 0.00249 -0.04646 D76 3.07500 -0.00005 0.00209 0.00003 0.00211 3.07712 D77 1.28268 0.00004 0.00274 0.00027 0.00301 1.28569 D78 -1.87655 0.00003 0.00179 0.00084 0.00264 -1.87391 D79 -2.66987 0.00001 0.00294 -0.00040 0.00254 -2.66733 D80 0.45408 0.00000 0.00199 0.00018 0.00217 0.45625 D81 0.00646 0.00004 0.00027 0.00008 0.00035 0.00681 D82 3.13921 0.00002 0.00104 -0.00088 0.00017 3.13938 D83 -3.12223 0.00000 0.00035 0.00008 0.00044 -3.12179 D84 0.01052 -0.00002 0.00113 -0.00088 0.00025 0.01077 D85 -2.95460 -0.00001 0.00094 -0.00021 0.00074 -2.95386 D86 0.18739 -0.00001 0.00110 -0.00027 0.00083 0.18822 D87 0.19621 0.00002 0.00014 0.00079 0.00093 0.19714 D88 -2.94499 0.00002 0.00029 0.00073 0.00102 -2.94396 D89 -3.13226 0.00000 0.00026 -0.00012 0.00014 -3.13212 D90 0.02176 -0.00001 0.00049 -0.00037 0.00013 0.02188 D91 0.00894 -0.00000 0.00011 -0.00006 0.00005 0.00899 D92 -3.12023 -0.00001 0.00034 -0.00031 0.00004 -3.12020 D93 3.13421 -0.00000 -0.00024 0.00011 -0.00012 3.13409 D94 -0.00653 0.00001 -0.00058 0.00049 -0.00009 -0.00662 D95 -0.00700 0.00000 -0.00009 0.00005 -0.00004 -0.00703 D96 3.13545 0.00001 -0.00043 0.00043 -0.00000 3.13545 D97 -0.00473 -0.00000 0.00002 -0.00005 -0.00003 -0.00475 D98 -3.14012 -0.00000 0.00002 -0.00004 -0.00003 -3.14015 D99 3.12465 0.00001 -0.00021 0.00020 -0.00001 3.12464 D100 -0.01075 0.00000 -0.00021 0.00020 -0.00001 -0.01076 D101 -0.00153 0.00000 -0.00018 0.00016 -0.00002 -0.00155 D102 -3.13991 0.00000 -0.00027 0.00019 -0.00008 -3.13999 D103 3.13388 0.00000 -0.00017 0.00015 -0.00002 3.13386 D104 -0.00449 0.00000 -0.00027 0.00018 -0.00009 -0.00458 D105 0.00344 -0.00000 0.00020 -0.00016 0.00004 0.00348 D106 -3.13988 -0.00000 0.00012 -0.00014 -0.00002 -3.13990 D107 -3.14137 -0.00000 0.00029 -0.00019 0.00010 -3.14127 D108 -0.00150 -0.00000 0.00022 -0.00017 0.00004 -0.00146 D109 0.00088 0.00000 -0.00006 0.00006 -0.00001 0.00087 D110 -3.14157 -0.00001 0.00028 -0.00032 -0.00004 3.14157 D111 -3.13898 0.00000 0.00001 0.00004 0.00005 -3.13893 D112 0.00175 -0.00001 0.00036 -0.00034 0.00001 0.00176 Item Value Threshold Converged? Maximum Force 0.000504 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.033385 0.000006 NO RMS Displacement 0.005074 0.000004 NO Predicted change in Energy=-4.805842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731905 5.239490 7.313213 2 9 0 -1.091346 8.019334 3.915151 3 9 0 3.931727 9.704948 4.041566 4 8 0 3.116334 5.630516 4.848459 5 1 0 3.276009 5.420424 3.906243 6 7 0 5.228676 7.480391 0.926674 7 7 0 4.336819 6.060585 2.429113 8 7 0 4.958627 7.085685 3.059963 9 7 0 2.065577 7.505382 8.470110 10 7 0 -0.546113 9.413707 15.368251 11 6 0 4.523231 6.346179 1.152902 12 6 0 5.480304 7.919159 2.148884 13 6 0 4.960782 7.155298 4.511307 14 6 0 3.562289 6.915755 5.050928 15 6 0 2.450578 8.026480 4.950806 16 6 0 1.089744 7.555849 4.620696 17 6 0 0.146141 8.434308 4.230521 18 6 0 0.390437 9.852390 4.379526 19 6 0 1.679570 10.262133 4.347682 20 6 0 2.689434 9.391746 4.468793 21 6 0 3.120602 7.537355 6.304764 22 6 0 2.339039 6.871508 7.366762 23 6 0 1.070763 5.464128 8.878934 24 6 0 1.346159 6.720501 9.343395 25 6 0 0.941611 7.282946 10.646532 26 6 0 0.408796 6.472167 11.656635 27 6 0 0.022837 7.015348 12.871166 28 6 0 0.171847 8.389248 13.094630 29 6 0 0.709771 9.208944 12.096427 30 6 0 1.090250 8.654745 10.884523 31 6 0 -0.224636 8.956613 14.351874 32 1 0 4.137219 5.713179 0.367187 33 1 0 6.020008 8.815409 2.415578 34 1 0 0.855300 6.503511 4.712841 35 1 0 -0.445672 10.488124 4.666616 36 1 0 3.765434 8.310596 6.709440 37 1 0 0.514381 4.671758 9.357892 38 1 0 0.301801 5.403805 11.504809 39 1 0 -0.387429 6.380417 13.648138 40 1 0 0.825901 10.272530 12.271826 41 1 0 1.507462 9.283252 10.107020 42 1 0 5.357419 8.123055 4.804817 43 1 0 5.605412 6.367099 4.908408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.219684 0.000000 3 F 5.956778 5.299862 0.000000 4 O 2.853867 4.927686 4.232841 0.000000 5 H 3.744922 5.082146 4.336522 0.978471 0.000000 6 N 7.618197 7.011714 4.041446 4.823321 4.115119 7 N 5.595910 5.959025 4.005682 2.743679 1.927962 8 N 5.648921 6.181038 2.979700 2.951318 2.514058 9 N 2.565934 5.565785 5.285131 4.211362 5.161500 10 N 9.353989 11.550544 12.183172 11.764017 12.725273 11 C 6.853152 6.477109 4.469405 4.018541 3.161245 12 C 6.921085 6.805609 3.028098 4.256048 3.767081 13 C 4.684725 6.142493 2.789324 2.416738 2.492860 14 C 3.358289 4.915709 2.989129 1.375395 1.904803 15 C 3.723543 3.690238 2.416149 2.488845 2.926428 16 C 3.609368 2.338754 3.609831 2.804612 3.138509 17 C 4.714287 1.342772 3.997610 4.130998 4.357147 18 C 5.628935 2.402378 3.560434 5.047241 5.309694 19 C 5.833014 3.590989 2.340165 4.875135 5.117190 20 C 5.123360 4.060091 1.350522 3.804371 4.053632 21 C 2.868037 4.866524 3.237043 2.399349 3.202882 22 C 1.742114 4.999867 4.649943 2.913092 3.867655 23 C 1.714366 5.986897 7.040582 4.522917 5.439915 24 C 2.542407 6.090503 6.610710 4.952378 5.914148 25 C 3.988896 7.070125 7.644113 6.409181 7.372239 26 C 4.704830 8.035840 8.991729 7.374985 8.330405 27 C 6.079920 9.080726 10.023732 8.709266 9.669372 28 C 6.766058 9.273367 9.890689 9.180411 10.142791 29 C 6.299243 8.461233 8.689522 8.433844 9.381768 30 C 4.982965 7.330433 7.483514 7.048762 7.995922 31 C 8.196816 10.514507 11.141714 10.608482 11.570236 32 H 7.365948 6.726388 5.429319 4.596829 3.654080 33 H 7.427103 7.311212 2.792138 4.949119 4.612758 34 H 3.021277 2.592964 4.490458 2.427506 2.771915 35 H 6.268531 2.660173 4.490620 6.026385 6.333298 36 H 3.732489 5.610811 3.014867 3.326773 4.055928 37 H 2.446507 6.588478 8.079268 5.293804 6.156912 38 H 4.431893 8.147684 9.347523 7.230490 8.159926 39 H 6.776766 9.895078 11.045082 9.501213 10.452123 40 H 7.123214 8.864917 8.815071 9.049904 9.976420 41 H 4.920136 6.833047 6.545580 6.601774 7.516571 42 H 5.267955 6.510671 2.262197 3.352181 3.527594 43 H 4.696664 6.968717 3.833259 2.596471 2.706778 6 7 8 9 10 6 N 0.000000 7 N 2.251351 0.000000 8 N 2.186240 1.354786 0.000000 9 N 8.179807 6.613594 6.149437 0.000000 10 N 15.673068 14.230522 13.682683 7.618857 0.000000 11 C 1.354721 1.320995 2.091249 7.805469 15.400784 12 C 1.322736 2.200087 1.340482 7.196490 14.604898 13 C 3.609300 2.433774 1.453013 4.917001 12.381420 14 C 4.483875 2.864459 2.437740 3.778705 11.382702 15 C 4.920334 3.712356 3.278825 3.578445 10.928299 16 C 5.548175 4.193131 4.198238 3.971496 11.028944 17 C 6.136572 5.142121 5.133129 4.745656 11.202120 18 C 6.399776 5.809977 5.501298 5.004740 11.037285 19 C 5.660171 5.328685 4.743444 4.974243 11.275036 20 C 4.758953 4.239198 3.528733 4.467449 11.369584 21 C 5.776770 4.322118 3.756471 2.408905 9.955517 22 C 7.084877 5.387866 5.045457 1.301520 8.877539 23 C 9.197391 7.254176 7.183686 2.307273 7.766898 24 C 9.300138 7.562198 7.257052 1.377036 6.865344 25 C 10.625138 8.974830 8.586696 2.459591 5.389629 26 C 11.805923 10.037227 9.745775 3.737164 4.831212 27 C 13.037942 11.338363 10.983017 4.876701 3.508742 28 C 13.208206 11.684302 11.194065 5.074803 2.595060 29 C 12.172583 10.794656 10.208755 4.229717 3.510557 30 C 10.847324 9.421456 8.868485 2.846346 4.832963 31 C 14.565501 13.089922 12.564785 6.476596 1.159874 32 H 2.151126 2.100493 3.132016 8.553423 16.144951 33 H 2.150654 3.228368 2.129251 7.349221 14.534224 34 H 5.866496 4.187192 4.461864 4.072540 11.134225 35 H 7.431813 6.890700 6.585164 5.446989 10.755903 36 H 6.022517 4.869315 4.030236 2.576401 9.735569 37 H 10.059743 8.034168 8.077269 3.350192 7.728852 38 H 11.852563 9.953943 9.789288 4.091079 5.632448 39 H 13.949416 12.177328 11.882220 5.839071 3.490676 40 H 12.485710 11.267033 10.587437 4.862813 3.493973 41 H 10.068590 8.794379 8.148672 2.480280 5.649314 42 H 3.933140 3.307473 2.068740 4.965089 12.169783 43 H 4.151573 2.801818 2.086012 5.148965 12.511251 11 12 13 14 15 11 C 0.000000 12 C 2.093379 0.000000 13 C 3.482098 2.536617 0.000000 14 C 4.054927 3.620422 1.518010 0.000000 15 C 4.641484 4.128138 2.693185 1.574686 0.000000 16 C 5.027696 5.051620 3.893243 2.590038 1.477273 17 C 5.743773 5.749076 4.989537 3.827419 2.448584 18 C 6.307504 5.883867 5.308459 4.374386 2.811493 19 C 5.798941 4.976928 4.521676 3.903515 2.440565 20 C 4.861421 3.916560 3.187872 2.689105 1.467426 21 C 5.470644 4.794299 2.597830 1.467507 1.587884 22 C 6.607475 6.179917 3.886863 2.619425 2.680158 23 C 8.508179 8.412181 6.088388 4.792552 4.888734 24 C 8.793070 8.383849 6.050094 4.834732 4.713827 25 C 10.189923 9.654767 7.335600 6.189795 5.938949 26 C 11.281527 10.872502 8.499586 7.333257 7.180035 27 C 12.570562 12.065163 9.710311 8.584507 8.345562 28 C 12.872977 12.174155 9.906058 8.852538 8.464401 29 C 11.937279 11.107436 8.934350 7.939435 7.449062 30 C 10.574463 9.804338 7.605738 6.570075 6.119984 31 C 14.267777 13.510574 11.268099 10.247609 9.818451 32 H 1.080297 3.137621 4.464492 4.869719 5.404229 33 H 3.151474 1.079662 2.875762 4.073590 4.448665 34 H 5.113867 5.474358 4.161782 2.758992 2.218327 35 H 7.361514 6.932225 6.353078 5.382682 3.811656 36 H 5.942079 4.888014 2.755969 2.176583 2.214128 37 H 9.284202 9.336798 7.030494 5.733690 5.867318 38 H 11.219203 10.985319 8.583875 7.387107 7.379066 39 H 13.425597 13.001186 10.615342 9.476227 9.295557 40 H 12.357870 11.387527 9.329525 8.420043 7.828260 41 H 9.894316 8.998675 6.911268 5.949069 5.390314 42 H 4.146039 2.666581 1.086289 2.177300 2.912106 43 H 3.908373 3.168520 1.092930 2.120304 3.564874 16 17 18 19 20 16 C 0.000000 17 C 1.346965 0.000000 18 C 2.412736 1.446665 0.000000 19 C 2.783236 2.388739 1.353058 0.000000 20 C 2.439795 2.727966 2.346391 1.338681 0.000000 21 C 2.638334 3.735562 4.064447 3.651186 2.644893 22 C 3.093532 4.133661 4.648257 4.587601 3.856501 23 C 4.744285 5.593267 6.321737 6.627499 6.123366 24 C 4.802857 5.524370 5.946607 6.132819 5.718539 25 C 6.033831 6.566857 6.795675 7.006829 6.757690 26 C 7.151398 7.685451 8.023874 8.330636 8.086428 27 C 8.336707 8.757249 8.960574 9.270176 9.130053 28 C 8.564149 8.864261 8.839775 9.071386 9.041477 29 C 7.665745 7.924028 7.750262 7.879896 7.882466 30 C 6.359488 6.724260 6.651246 6.757313 6.652980 31 C 9.918949 10.141600 10.031373 10.267143 10.312925 32 H 5.547511 6.185353 6.875341 6.525133 5.696587 33 H 5.545858 6.159673 6.051818 4.966431 3.954817 34 H 1.082068 2.112704 3.397380 3.865230 3.430089 35 H 3.310264 2.181418 1.088878 2.160889 3.327172 36 H 3.477328 4.388579 4.381351 3.706377 2.710565 37 H 5.575844 6.370425 7.185989 7.596851 7.135294 38 H 7.255560 7.881843 8.400442 8.759341 8.432673 39 H 9.222710 9.653739 9.928083 10.287793 10.138814 40 H 8.123408 8.276698 7.915463 7.970001 8.070679 41 H 5.766989 6.091563 5.863093 5.844468 5.761808 42 H 4.309138 5.252058 5.276589 4.279159 2.973320 43 H 4.678372 5.876779 6.294676 5.558592 4.224296 21 22 23 24 25 21 C 0.000000 22 C 1.477171 0.000000 23 C 3.889275 2.424026 0.000000 24 C 3.612365 2.217136 1.367494 0.000000 25 C 4.864533 3.588729 2.539524 1.475862 0.000000 26 C 6.093525 4.721050 3.028195 2.508265 1.400558 27 C 7.279167 5.973604 4.409348 3.779323 2.421725 28 C 7.451387 6.309416 5.209268 4.270303 2.794571 29 C 6.492278 5.521580 4.950376 3.765172 2.421861 30 C 5.132746 4.136913 3.768660 2.486335 1.400201 31 C 8.829546 7.727346 6.620316 5.705475 4.229758 32 H 6.294120 7.319101 9.050691 9.453943 10.878466 33 H 5.016547 6.468579 8.803470 8.615577 9.792199 34 H 2.955443 3.062711 4.299194 4.661551 5.985286 35 H 4.910079 5.303331 6.729319 6.267209 6.925108 36 H 1.085115 2.130176 4.479993 3.913951 4.952851 37 H 4.932101 3.483227 1.080191 2.211201 2.943029 38 H 6.287936 4.840239 2.736816 2.737897 2.162676 39 H 8.220093 6.865164 5.070623 4.653148 3.404488 40 H 6.953608 6.157612 5.890026 4.632849 3.404788 41 H 4.484142 3.743934 4.035419 2.678961 2.147669 42 H 2.756127 4.152174 6.484114 6.217399 7.370941 43 H 3.081167 4.119118 6.094544 6.159159 7.450898 26 27 28 29 30 26 C 0.000000 27 C 1.385314 0.000000 28 C 2.408148 1.399907 0.000000 29 C 2.788181 2.425688 1.399169 0.000000 30 C 2.413334 2.788143 2.408013 1.385861 0.000000 31 C 3.719949 2.454027 1.435187 2.454349 3.720560 32 H 11.913389 13.227746 13.596813 12.709950 11.338041 33 H 11.062261 12.187108 12.182970 11.048634 9.800580 34 H 6.958205 8.216644 8.618440 7.864978 6.540081 35 H 8.106688 8.921565 8.707355 7.627151 6.662034 36 H 6.254724 7.324723 7.327394 6.258093 4.970550 37 H 2.921787 4.251720 5.282071 5.303188 4.304231 38 H 1.084388 2.131156 3.384862 3.872407 3.402207 39 H 2.146736 1.084039 2.157443 3.407671 3.872165 40 H 3.872363 3.407837 2.156744 1.084189 2.147492 41 H 3.392723 3.871434 3.392481 2.144661 1.083327 42 H 8.611719 9.734000 9.781718 8.714778 7.446761 43 H 8.517888 9.746327 10.031299 9.149371 7.831600 31 32 33 34 35 31 C 0.000000 32 H 15.003903 0.000000 33 H 13.471847 4.167089 0.000000 34 H 10.004745 5.502757 6.107086 0.000000 35 H 9.808088 7.892280 7.047706 4.191874 0.000000 36 H 8.645506 6.863598 4.875982 3.964952 5.162187 37 H 6.621630 9.748963 9.781487 5.004801 7.533915 38 H 4.583160 11.783580 11.267256 6.902647 8.553940 39 H 2.675543 14.046398 13.158831 9.022142 9.876456 40 H 2.676166 13.170913 11.235995 8.446574 7.713793 41 H 4.596263 10.701654 8.929739 6.103232 5.904612 42 H 11.090556 5.195089 2.574266 4.785442 6.268055 43 H 11.396231 4.817249 3.518568 4.756093 7.325089 36 37 38 39 40 36 H 0.000000 37 H 5.552007 0.000000 38 H 6.591035 2.278231 0.000000 39 H 8.313686 4.705208 2.454113 0.000000 40 H 6.590157 6.321131 4.956559 4.302900 0.000000 41 H 4.193810 4.776324 4.296223 4.955459 2.475799 42 H 2.489413 7.489790 8.822895 10.688516 8.995061 43 H 3.225898 6.970702 8.518728 10.597037 9.608124 41 42 43 41 H 0.000000 42 H 6.654441 0.000000 43 H 7.233444 1.776405 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260871 0.0643972 0.0619796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.1187828890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.0846270700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.003468 -0.000005 -0.000130 Rot= 1.000000 -0.000011 0.000052 -0.000050 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2464 1722. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2301 40. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31497275 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 -0.000049241 -0.000141633 0.000099285 2 9 -0.000280576 -0.000187927 -0.000058131 3 9 -0.000265950 -0.000113586 0.000161640 4 8 -0.000096639 -0.000140126 -0.000461751 5 1 -0.000013582 0.000054793 0.000416789 6 7 0.000094348 0.000196997 -0.000664421 7 7 0.000004962 0.000062020 0.000154197 8 7 0.000200064 -0.000077389 -0.000547321 9 7 0.000026557 0.000159665 0.000184180 10 7 -0.000037360 0.000142507 0.000200198 11 6 -0.000014532 -0.000163782 0.000328621 12 6 -0.000246408 0.000010996 0.000590665 13 6 -0.000173222 0.000100858 0.000022528 14 6 0.000489323 0.000020627 0.000028454 15 6 -0.000191006 0.000011471 0.000390894 16 6 -0.000007870 0.000216462 -0.000032703 17 6 0.000377637 0.000051365 0.000009708 18 6 -0.000271919 0.000090017 0.000063326 19 6 0.000102196 0.000061896 -0.000143090 20 6 0.000321271 -0.000030403 -0.000108752 21 6 -0.000158841 -0.000029658 -0.000208084 22 6 0.000015794 -0.000064919 -0.000096463 23 6 -0.000051228 0.000046539 -0.000048807 24 6 0.000066802 -0.000053963 -0.000011802 25 6 -0.000000907 0.000145503 -0.000022719 26 6 0.000031915 -0.000182908 -0.000110917 27 6 -0.000117218 0.000044268 0.000316752 28 6 0.000054704 -0.000086924 -0.000150453 29 6 -0.000017143 0.000324295 0.000173166 30 6 0.000018101 -0.000209327 -0.000100030 31 6 0.000020598 -0.000206682 -0.000220106 32 1 0.000009241 0.000023815 0.000044914 33 1 0.000024291 -0.000086424 0.000041399 34 1 0.000012899 0.000012947 -0.000019414 35 1 0.000077943 -0.000030102 0.000018653 36 1 -0.000006482 -0.000010184 -0.000088994 37 1 0.000056168 0.000002735 -0.000089245 38 1 -0.000013102 0.000092110 0.000042867 39 1 0.000033444 0.000003525 -0.000085722 40 1 0.000007727 -0.000080673 -0.000054897 41 1 -0.000028977 0.000029864 0.000043021 42 1 0.000059979 -0.000082015 0.000003148 43 1 -0.000063760 0.000073352 -0.000010584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664421 RMS 0.000171563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415468 RMS 0.000084231 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= -5.81D-06 DEPred=-4.81D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 5.0454D-01 1.0479D-01 Trust test= 1.21D+00 RLast= 3.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00644 0.01048 0.01090 0.01121 Eigenvalues --- 0.01450 0.01524 0.01615 0.01643 0.01694 Eigenvalues --- 0.01787 0.01814 0.01835 0.01940 0.02062 Eigenvalues --- 0.02099 0.02105 0.02129 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02215 0.02217 Eigenvalues --- 0.02287 0.02371 0.02390 0.02470 0.02480 Eigenvalues --- 0.02527 0.02571 0.02619 0.02801 0.02925 Eigenvalues --- 0.03669 0.04632 0.05238 0.05694 0.06414 Eigenvalues --- 0.06748 0.09152 0.09359 0.10815 0.12561 Eigenvalues --- 0.12768 0.15841 0.15941 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16048 0.16073 Eigenvalues --- 0.16625 0.17636 0.18006 0.20436 0.20887 Eigenvalues --- 0.22020 0.22798 0.23006 0.23194 0.23332 Eigenvalues --- 0.23839 0.24152 0.24305 0.24347 0.24636 Eigenvalues --- 0.24916 0.24999 0.25000 0.25596 0.25927 Eigenvalues --- 0.29205 0.30074 0.30484 0.31005 0.32387 Eigenvalues --- 0.33059 0.33469 0.34236 0.34514 0.35004 Eigenvalues --- 0.35021 0.35164 0.35210 0.35317 0.35387 Eigenvalues --- 0.35427 0.35439 0.35559 0.35657 0.35721 Eigenvalues --- 0.35919 0.35965 0.36378 0.38684 0.40303 Eigenvalues --- 0.41936 0.42549 0.43186 0.45836 0.46370 Eigenvalues --- 0.46781 0.47925 0.48298 0.49211 0.49319 Eigenvalues --- 0.50306 0.51188 0.52099 0.53204 0.54288 Eigenvalues --- 0.55184 0.56775 0.57654 0.59400 0.61981 Eigenvalues --- 0.63419 0.73092 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.22677350D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32138 0.09262 -0.15528 -0.19452 -0.10251 RFO-DIIS coefs: -0.14857 0.18270 0.03500 -0.00235 -0.02847 Iteration 1 RMS(Cart)= 0.00479664 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29212 0.00008 0.00028 0.00005 0.00033 3.29245 R2 3.23968 -0.00010 0.00006 -0.00023 -0.00018 3.23951 R3 2.53747 0.00033 -0.00089 0.00070 -0.00020 2.53728 R4 2.55212 -0.00032 0.00127 -0.00075 0.00052 2.55264 R5 1.84904 -0.00042 0.00005 -0.00045 -0.00041 1.84863 R6 2.59912 0.00012 -0.00010 0.00011 0.00000 2.59912 R7 2.56005 0.00026 0.00003 0.00031 0.00034 2.56039 R8 2.49961 0.00038 -0.00051 0.00062 0.00011 2.49972 R9 2.56018 -0.00026 0.00070 -0.00057 0.00012 2.56030 R10 2.49632 -0.00009 -0.00013 -0.00003 -0.00017 2.49615 R11 2.53314 -0.00029 0.00050 -0.00053 -0.00003 2.53311 R12 2.74580 0.00005 -0.00028 0.00019 -0.00009 2.74571 R13 2.45952 0.00020 -0.00027 0.00029 0.00003 2.45954 R14 2.60222 0.00002 0.00049 -0.00021 0.00029 2.60251 R15 2.19184 0.00024 0.00000 0.00011 0.00012 2.19196 R16 2.04147 -0.00005 -0.00002 -0.00006 -0.00008 2.04138 R17 2.04027 -0.00005 -0.00006 -0.00005 -0.00011 2.04015 R18 2.86862 -0.00008 0.00058 -0.00029 0.00030 2.86892 R19 2.05279 -0.00005 -0.00019 -0.00009 -0.00028 2.05251 R20 2.06534 -0.00009 -0.00029 -0.00002 -0.00032 2.06502 R21 2.97572 0.00010 0.00078 0.00094 0.00172 2.97744 R22 2.77319 -0.00003 -0.00065 0.00003 -0.00061 2.77258 R23 2.79164 -0.00011 -0.00107 -0.00013 -0.00120 2.79044 R24 2.77303 -0.00007 -0.00039 -0.00009 -0.00048 2.77255 R25 3.00067 -0.00011 0.00038 -0.00046 -0.00009 3.00058 R26 2.54539 -0.00009 0.00060 -0.00028 0.00032 2.54572 R27 2.04481 -0.00002 -0.00003 -0.00001 -0.00004 2.04477 R28 2.73380 0.00007 -0.00070 0.00003 -0.00067 2.73313 R29 2.55691 0.00016 0.00066 0.00024 0.00091 2.55782 R30 2.05768 -0.00007 0.00019 -0.00017 0.00003 2.05771 R31 2.52974 0.00009 -0.00006 0.00037 0.00030 2.53004 R32 2.79145 0.00005 0.00016 0.00002 0.00018 2.79163 R33 2.05057 -0.00004 -0.00010 -0.00002 -0.00012 2.05045 R34 2.58419 0.00003 -0.00006 0.00006 -0.00000 2.58419 R35 2.04126 -0.00007 -0.00000 -0.00012 -0.00012 2.04114 R36 2.78898 0.00005 -0.00011 0.00014 0.00003 2.78900 R37 2.64667 0.00008 0.00011 0.00005 0.00015 2.64683 R38 2.64600 -0.00005 0.00063 -0.00035 0.00028 2.64628 R39 2.61786 0.00012 -0.00042 0.00036 -0.00006 2.61780 R40 2.04920 -0.00010 -0.00006 -0.00014 -0.00019 2.04900 R41 2.64544 -0.00004 0.00041 -0.00023 0.00018 2.64562 R42 2.04854 -0.00008 0.00002 -0.00014 -0.00012 2.04841 R43 2.64405 0.00003 0.00023 -0.00006 0.00017 2.64421 R44 2.71211 -0.00004 -0.00039 0.00011 -0.00027 2.71184 R45 2.61890 0.00011 -0.00054 0.00037 -0.00017 2.61873 R46 2.04882 -0.00009 0.00010 -0.00019 -0.00009 2.04873 R47 2.04719 -0.00002 -0.00015 0.00003 -0.00012 2.04707 A1 1.55437 -0.00002 0.00051 -0.00036 0.00015 1.55452 A2 1.86448 0.00003 -0.00020 0.00042 0.00022 1.86470 A3 1.79515 -0.00034 0.00118 -0.00104 0.00014 1.79529 A4 1.79416 -0.00006 0.00053 -0.00040 0.00013 1.79429 A5 1.90985 0.00020 -0.00026 0.00034 0.00008 1.90993 A6 2.09675 -0.00016 -0.00060 0.00004 -0.00056 2.09620 A7 2.27643 -0.00004 0.00088 -0.00040 0.00049 2.27692 A8 1.94958 -0.00009 0.00013 -0.00023 -0.00010 1.94949 A9 1.99964 0.00015 -0.00091 0.00071 -0.00020 1.99944 A10 2.15938 -0.00006 0.00065 -0.00039 0.00026 2.15964 A11 2.12416 -0.00009 0.00026 -0.00033 -0.00006 2.12410 A12 1.92594 0.00006 -0.00054 0.00039 -0.00015 1.92580 A13 2.21267 0.00003 0.00052 -0.00006 0.00047 2.21314 A14 2.14456 -0.00008 0.00001 -0.00033 -0.00031 2.14425 A15 1.92425 -0.00004 -0.00080 0.00034 -0.00046 1.92379 A16 1.88926 0.00003 0.00061 -0.00010 0.00052 1.88978 A17 1.90630 0.00000 0.00037 -0.00021 0.00015 1.90645 A18 1.96158 0.00003 0.00065 0.00000 0.00065 1.96224 A19 1.87593 0.00001 -0.00113 0.00034 -0.00079 1.87514 A20 1.90599 -0.00003 0.00030 -0.00039 -0.00009 1.90591 A21 1.97560 0.00002 -0.00071 0.00037 -0.00035 1.97525 A22 2.00519 0.00000 -0.00094 0.00016 -0.00078 2.00441 A23 2.00865 -0.00003 0.00053 -0.00022 0.00031 2.00896 A24 2.11355 -0.00002 0.00070 -0.00041 0.00029 2.11384 A25 2.11083 0.00006 0.00078 0.00015 0.00093 2.11175 A26 2.02621 0.00011 -0.00118 0.00009 -0.00110 2.02511 A27 2.16787 -0.00010 -0.00113 -0.00000 -0.00112 2.16675 A28 1.95298 -0.00005 0.00106 -0.00030 0.00075 1.95372 A29 2.07271 0.00006 0.00026 0.00052 0.00077 2.07348 A30 2.09208 0.00002 0.00067 -0.00002 0.00064 2.09272 A31 2.09703 0.00010 0.00031 0.00011 0.00042 2.09746 A32 2.08333 -0.00006 0.00001 -0.00006 -0.00005 2.08328 A33 2.10266 -0.00005 -0.00033 -0.00003 -0.00036 2.10230 A34 2.10842 -0.00012 0.00049 -0.00060 -0.00012 2.10830 A35 2.07459 0.00010 0.00021 0.00017 0.00038 2.07497 A36 2.08421 0.00002 -0.00070 0.00033 -0.00037 2.08385 A37 2.04352 -0.00010 0.00130 -0.00018 0.00112 2.04463 A38 2.05986 0.00008 -0.00073 0.00027 -0.00047 2.05938 A39 2.16637 0.00002 -0.00022 -0.00021 -0.00043 2.16594 A40 2.11731 -0.00003 -0.00130 -0.00028 -0.00158 2.11572 A41 2.05941 -0.00010 -0.00111 0.00005 -0.00106 2.05836 A42 2.11124 0.00005 -0.00023 -0.00031 -0.00053 2.11070 A43 2.10813 0.00005 0.00146 0.00030 0.00175 2.10988 A44 2.19269 0.00007 -0.00043 0.00037 -0.00005 2.19264 A45 2.02819 -0.00012 -0.00026 -0.00023 -0.00049 2.02770 A46 2.12777 0.00002 -0.00054 0.00014 -0.00040 2.12737 A47 1.92756 -0.00008 0.00030 -0.00068 -0.00037 1.92718 A48 1.94712 0.00004 0.00049 -0.00004 0.00045 1.94757 A49 1.99224 0.00001 -0.00043 0.00031 -0.00012 1.99212 A50 2.19514 0.00001 -0.00035 0.00009 -0.00026 2.19488 A51 2.09568 -0.00002 0.00077 -0.00039 0.00038 2.09606 A52 1.93148 0.00008 -0.00054 0.00044 -0.00010 1.93138 A53 2.10305 -0.00012 0.00096 -0.00078 0.00018 2.10323 A54 2.24858 0.00004 -0.00042 0.00033 -0.00008 2.24850 A55 1.99707 0.00001 0.00032 -0.00016 0.00017 1.99724 A56 2.07824 0.00001 0.00014 -0.00003 0.00010 2.07835 A57 2.20784 -0.00002 -0.00046 0.00018 -0.00027 2.20757 A58 2.11820 -0.00001 -0.00039 0.00016 -0.00023 2.11797 A59 2.08788 0.00001 0.00008 -0.00001 0.00007 2.08795 A60 2.07711 -0.00000 0.00031 -0.00015 0.00016 2.07727 A61 2.10750 -0.00001 -0.00016 0.00006 -0.00010 2.10741 A62 2.10238 0.00004 0.00006 0.00010 0.00016 2.10254 A63 2.07324 -0.00003 0.00009 -0.00016 -0.00006 2.07317 A64 2.08876 -0.00006 -0.00011 -0.00008 -0.00019 2.08856 A65 2.09921 -0.00002 -0.00002 -0.00010 -0.00012 2.09909 A66 2.09520 0.00008 0.00013 0.00018 0.00032 2.09552 A67 2.09671 0.00011 0.00025 0.00015 0.00040 2.09711 A68 2.09256 -0.00006 -0.00021 -0.00001 -0.00022 2.09234 A69 2.09391 -0.00005 -0.00004 -0.00014 -0.00018 2.09373 A70 2.08880 -0.00010 -0.00007 -0.00022 -0.00030 2.08851 A71 2.09494 0.00009 0.00004 0.00026 0.00030 2.09524 A72 2.09944 0.00000 0.00003 -0.00004 -0.00001 2.09943 A73 2.10746 0.00006 -0.00022 0.00025 0.00003 2.10749 A74 2.07978 0.00003 0.00011 0.00005 0.00017 2.07995 A75 2.09594 -0.00008 0.00011 -0.00030 -0.00019 2.09575 A76 3.14013 0.00012 0.00004 0.00038 0.00042 3.14055 A77 3.14092 0.00003 -0.00015 0.00095 0.00080 3.14172 D1 0.00578 0.00003 0.00073 -0.00031 0.00042 0.00620 D2 3.13029 0.00003 -0.00034 0.00053 0.00019 3.13048 D3 -0.00683 -0.00003 -0.00077 0.00037 -0.00040 -0.00723 D4 3.12302 -0.00001 -0.00042 0.00008 -0.00034 3.12267 D5 -0.86188 0.00007 0.00171 0.00095 0.00265 -0.85923 D6 1.66723 0.00006 0.00061 0.00096 0.00158 1.66881 D7 2.89219 -0.00002 0.00059 0.00047 0.00105 2.89324 D8 -0.00780 0.00002 0.00008 0.00017 0.00025 -0.00755 D9 3.13486 -0.00001 0.00007 -0.00018 -0.00011 3.13475 D10 0.00597 -0.00000 -0.00013 0.00003 -0.00010 0.00586 D11 -3.13127 -0.00004 -0.00013 -0.00064 -0.00077 -3.13204 D12 -0.00215 0.00003 -0.00009 0.00030 0.00021 -0.00194 D13 3.12307 0.00001 0.00138 -0.00092 0.00046 3.12353 D14 0.00627 -0.00003 0.00000 -0.00029 -0.00029 0.00599 D15 -3.13636 -0.00000 0.00001 0.00005 0.00006 -3.13630 D16 -0.00258 -0.00002 0.00015 -0.00021 -0.00007 -0.00264 D17 3.13486 0.00002 0.00014 0.00043 0.00057 3.13543 D18 -3.12557 0.00001 -0.00150 0.00116 -0.00034 -3.12591 D19 0.01187 0.00005 -0.00150 0.00180 0.00029 0.01216 D20 -0.82514 -0.00001 -0.00441 0.00002 -0.00439 -0.82952 D21 -2.97728 -0.00004 -0.00511 -0.00014 -0.00525 -2.98253 D22 1.23243 -0.00002 -0.00604 0.00051 -0.00553 1.22689 D23 2.29617 -0.00004 -0.00260 -0.00148 -0.00408 2.29209 D24 0.14403 -0.00007 -0.00331 -0.00163 -0.00494 0.13908 D25 -1.92946 -0.00005 -0.00424 -0.00099 -0.00523 -1.93468 D26 -0.00300 -0.00003 -0.00048 0.00015 -0.00032 -0.00332 D27 -3.12857 -0.00002 0.00054 -0.00064 -0.00010 -3.12867 D28 -0.00251 0.00000 -0.00014 0.00015 0.00001 -0.00250 D29 -3.13580 0.00002 -0.00045 0.00075 0.00030 -3.13549 D30 1.17985 -0.00005 0.00138 -0.00030 0.00108 1.18093 D31 -1.30691 -0.00005 0.00323 -0.00056 0.00267 -1.30424 D32 -2.61409 0.00001 0.00243 0.00007 0.00251 -2.61158 D33 -2.99392 -0.00002 0.00205 -0.00019 0.00186 -2.99206 D34 0.80251 -0.00002 0.00390 -0.00045 0.00345 0.80596 D35 -0.50467 0.00004 0.00310 0.00019 0.00329 -0.50138 D36 -0.89633 -0.00003 0.00208 -0.00045 0.00163 -0.89470 D37 2.90010 -0.00003 0.00392 -0.00071 0.00322 2.90332 D38 1.59292 0.00002 0.00313 -0.00007 0.00306 1.59598 D39 -0.02652 -0.00006 0.00016 -0.00103 -0.00087 -0.02739 D40 -2.58564 0.00001 0.00228 -0.00052 0.00176 -2.58389 D41 2.44999 -0.00006 -0.00163 -0.00070 -0.00233 2.44767 D42 -0.10913 0.00001 0.00049 -0.00019 0.00030 -0.10883 D43 0.07663 0.00004 0.00092 0.00021 0.00112 0.07775 D44 2.67639 0.00002 0.00065 0.00039 0.00104 2.67743 D45 -2.40117 -0.00003 0.00028 -0.00038 -0.00010 -2.40128 D46 0.19859 -0.00006 0.00001 -0.00020 -0.00019 0.19840 D47 -2.88984 0.00006 0.00697 0.00035 0.00732 -2.88252 D48 0.27096 0.00004 0.00726 -0.00043 0.00683 0.27779 D49 -0.26066 -0.00002 0.00450 -0.00002 0.00448 -0.25618 D50 2.90013 -0.00004 0.00478 -0.00080 0.00399 2.90412 D51 2.29429 0.00002 0.00786 0.00026 0.00812 2.30241 D52 -0.82810 -0.00000 0.00814 -0.00052 0.00763 -0.82047 D53 0.04002 -0.00003 -0.01014 -0.00043 -0.01057 0.02945 D54 3.08179 -0.00002 -0.00881 0.00005 -0.00877 3.07302 D55 -2.54010 -0.00000 -0.00749 -0.00004 -0.00753 -2.54763 D56 0.50167 0.00000 -0.00617 0.00044 -0.00573 0.49594 D57 1.19542 -0.00006 -0.01073 -0.00053 -0.01126 1.18415 D58 -2.04600 -0.00005 -0.00941 -0.00004 -0.00946 -2.05547 D59 -0.22943 0.00000 -0.00163 -0.00084 -0.00247 -0.23190 D60 -2.56744 0.00002 -0.00221 -0.00009 -0.00230 -2.56974 D61 2.27826 0.00002 0.00212 -0.00061 0.00151 2.27976 D62 -0.05976 0.00004 0.00154 0.00014 0.00168 -0.05808 D63 3.13049 -0.00001 -0.00165 0.00054 -0.00110 3.12938 D64 -0.20427 -0.00000 -0.00168 -0.00002 -0.00169 -0.20596 D65 -0.03052 0.00001 -0.00193 0.00132 -0.00061 -0.03113 D66 2.91791 0.00002 -0.00196 0.00077 -0.00119 2.91672 D67 -2.84781 -0.00001 0.00052 -0.00097 -0.00044 -2.84825 D68 0.46185 0.00000 -0.00148 -0.00024 -0.00172 0.46013 D69 0.48319 0.00001 0.00052 -0.00034 0.00019 0.48338 D70 -2.49033 0.00002 -0.00148 0.00039 -0.00109 -2.49142 D71 -0.24864 -0.00003 -0.00252 0.00079 -0.00173 -0.25038 D72 2.71361 -0.00005 -0.00042 0.00006 -0.00036 2.71325 D73 2.78571 0.00003 0.00678 -0.00031 0.00646 2.79217 D74 -0.25308 0.00003 0.00547 -0.00083 0.00463 -0.24845 D75 -0.04646 -0.00006 0.00231 -0.00041 0.00190 -0.04456 D76 3.07712 -0.00007 0.00117 0.00049 0.00165 3.07877 D77 1.28569 0.00007 0.00225 0.00049 0.00274 1.28843 D78 -1.87391 0.00006 0.00111 0.00138 0.00249 -1.87143 D79 -2.66733 0.00000 0.00275 -0.00052 0.00223 -2.66511 D80 0.45625 -0.00000 0.00161 0.00037 0.00198 0.45822 D81 0.00681 0.00002 0.00069 -0.00038 0.00031 0.00712 D82 3.13938 0.00000 0.00103 -0.00104 -0.00001 3.13937 D83 -3.12179 -0.00000 0.00029 -0.00004 0.00025 -3.12154 D84 0.01077 -0.00002 0.00063 -0.00070 -0.00007 0.01070 D85 -2.95386 -0.00000 0.00078 -0.00002 0.00075 -2.95310 D86 0.18822 -0.00000 0.00087 -0.00003 0.00083 0.18906 D87 0.19714 0.00002 0.00042 0.00066 0.00109 0.19823 D88 -2.94396 0.00002 0.00051 0.00065 0.00117 -2.94280 D89 -3.13212 -0.00000 0.00014 -0.00002 0.00011 -3.13200 D90 0.02188 -0.00000 0.00019 -0.00016 0.00003 0.02191 D91 0.00899 -0.00000 0.00005 -0.00002 0.00003 0.00902 D92 -3.12020 -0.00001 0.00010 -0.00015 -0.00006 -3.12025 D93 3.13409 -0.00000 -0.00010 0.00001 -0.00009 3.13399 D94 -0.00662 0.00001 -0.00026 0.00028 0.00003 -0.00659 D95 -0.00703 0.00000 -0.00001 0.00000 -0.00001 -0.00704 D96 3.13545 0.00001 -0.00017 0.00028 0.00011 3.13556 D97 -0.00475 -0.00000 -0.00000 -0.00002 -0.00002 -0.00477 D98 -3.14015 -0.00000 -0.00002 -0.00002 -0.00005 -3.14020 D99 3.12464 0.00000 -0.00005 0.00011 0.00006 3.12470 D100 -0.01076 0.00000 -0.00007 0.00011 0.00004 -0.01072 D101 -0.00155 0.00000 -0.00008 0.00007 -0.00001 -0.00155 D102 -3.13999 0.00000 -0.00020 0.00010 -0.00009 -3.14008 D103 3.13386 0.00000 -0.00006 0.00007 0.00001 3.13388 D104 -0.00458 0.00000 -0.00017 0.00011 -0.00007 -0.00465 D105 0.00348 -0.00000 0.00011 -0.00009 0.00003 0.00350 D106 -3.13990 -0.00000 0.00003 -0.00007 -0.00004 -3.13994 D107 -3.14127 -0.00000 0.00023 -0.00012 0.00011 -3.14116 D108 -0.00146 -0.00000 0.00014 -0.00010 0.00004 -0.00142 D109 0.00087 0.00000 -0.00007 0.00005 -0.00002 0.00085 D110 3.14157 -0.00001 0.00009 -0.00023 -0.00014 3.14143 D111 -3.13893 0.00000 0.00002 0.00003 0.00005 -3.13888 D112 0.00176 -0.00001 0.00018 -0.00025 -0.00007 0.00170 Item Value Threshold Converged? Maximum Force 0.000415 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.032725 0.000006 NO RMS Displacement 0.004795 0.000004 NO Predicted change in Energy=-3.430758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.735275 5.238597 7.315988 2 9 0 -1.086836 8.018381 3.907931 3 9 0 3.938585 9.704502 4.053321 4 8 0 3.115040 5.630775 4.849030 5 1 0 3.275094 5.420661 3.907107 6 7 0 5.219485 7.484685 0.926052 7 7 0 4.334425 6.060789 2.428539 8 7 0 4.955720 7.086302 3.059361 9 7 0 2.067309 7.505288 8.471936 10 7 0 -0.549516 9.413345 15.368080 11 6 0 4.517076 6.348387 1.152326 12 6 0 5.473319 7.922289 2.148285 13 6 0 4.961306 7.152887 4.510790 14 6 0 3.563142 6.915115 5.052485 15 6 0 2.451656 8.027474 4.953734 16 6 0 1.091639 7.557035 4.622836 17 6 0 0.149736 8.434260 4.225254 18 6 0 0.394535 9.852435 4.368993 19 6 0 1.684088 10.262653 4.340022 20 6 0 2.692506 9.391709 4.470574 21 6 0 3.122879 7.536707 6.306447 22 6 0 2.341383 6.871206 7.368844 23 6 0 1.073150 5.463510 8.881152 24 6 0 1.347895 6.720161 9.345243 25 6 0 0.942242 7.282687 10.648018 26 6 0 0.410285 6.471363 11.658249 27 6 0 0.023107 7.014444 12.872400 28 6 0 0.170115 8.388776 13.095131 29 6 0 0.707182 9.209147 12.096896 30 6 0 1.088821 8.654953 10.885458 31 6 0 -0.227720 8.955986 14.351852 32 1 0 4.130327 5.715640 0.366830 33 1 0 6.012172 8.818874 2.415337 34 1 0 0.855730 6.505475 4.719767 35 1 0 -0.442666 10.489782 4.649299 36 1 0 3.768965 8.309157 6.710469 37 1 0 0.516803 4.671250 9.360187 38 1 0 0.304856 5.402886 11.506870 39 1 0 -0.386469 6.379153 13.649351 40 1 0 0.821672 10.272946 12.271791 41 1 0 1.505222 9.283838 10.107918 42 1 0 5.361379 8.118567 4.805925 43 1 0 5.604084 6.361922 4.904924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.225549 0.000000 3 F 5.953477 5.302735 0.000000 4 O 2.853672 4.923626 4.231622 0.000000 5 H 3.744951 5.076867 4.337383 0.978255 0.000000 6 N 7.616818 6.996150 4.043279 4.822388 4.114310 7 N 5.596315 5.950700 4.009146 2.744191 1.928240 8 N 5.648377 6.172627 2.979512 2.951199 2.513471 9 N 2.565999 5.571537 5.278482 4.211530 5.161596 10 N 9.353340 11.557234 12.175862 11.763810 12.724899 11 C 6.852794 6.464214 4.473692 4.018244 3.161015 12 C 6.919562 6.792733 3.026690 4.255178 3.766138 13 C 4.684114 6.139425 2.786750 2.416594 2.491656 14 C 3.357865 4.914213 2.986632 1.375397 1.904797 15 C 3.724417 3.689811 2.415394 2.489018 2.927278 16 C 3.611439 2.338735 3.611241 2.802818 3.137488 17 C 4.720046 1.342668 3.999807 4.128154 4.353258 18 C 5.636477 2.402247 3.561155 5.045196 5.305806 19 C 5.839532 3.591862 2.340190 4.874526 5.115037 20 C 5.124550 4.060298 1.350797 3.803470 4.052915 21 C 2.868088 4.868941 3.231299 2.399313 3.202757 22 C 1.742289 5.004659 4.644493 2.913190 3.867753 23 C 1.714273 5.993815 7.035956 4.522754 5.439808 24 C 2.542237 6.097348 6.604726 4.952323 5.914061 25 C 3.988687 7.077229 7.637623 6.409222 7.372191 26 C 4.704310 8.043759 8.985378 7.374805 8.330144 27 C 6.079380 9.088540 10.017162 8.709137 9.669128 28 C 6.765489 9.280181 9.883665 9.180269 10.142504 29 C 6.299153 8.467324 8.682537 8.434104 9.381868 30 C 4.983021 7.336524 7.476684 7.049091 7.996112 31 C 8.196078 10.521057 11.134546 10.608237 11.569827 32 H 7.365775 6.712734 5.434886 4.596533 3.654039 33 H 7.424730 7.298256 2.786950 4.947748 4.611380 34 H 3.019759 2.592590 4.492429 2.426168 2.773185 35 H 6.279300 2.659399 4.490793 6.025539 6.329974 36 H 3.732410 5.614051 3.006026 3.326605 4.055385 37 H 2.446489 6.595607 8.074965 5.293588 6.156774 38 H 4.431318 8.156071 9.341482 7.230208 8.159596 39 H 6.775998 9.903173 11.038471 9.500858 10.451653 40 H 7.123154 8.870153 8.808038 9.050231 9.976567 41 H 4.920545 6.838127 6.538835 6.602445 7.517089 42 H 5.267188 6.511213 2.259633 3.352164 3.526918 43 H 4.694974 6.964644 3.830399 2.594810 2.702926 6 7 8 9 10 6 N 0.000000 7 N 2.251284 0.000000 8 N 2.186158 1.354851 0.000000 9 N 8.177836 6.614305 6.149344 0.000000 10 N 15.670778 14.231101 13.683104 7.618744 0.000000 11 C 1.354899 1.320907 2.091341 7.804900 15.399740 12 C 1.322794 2.200183 1.340464 7.194676 14.603451 13 C 3.609307 2.433398 1.452966 4.918341 12.383844 14 C 4.482782 2.865282 2.437442 3.778685 11.382733 15 C 4.917085 3.713392 3.277925 3.577449 10.926402 16 C 5.541711 4.191580 4.194897 3.971168 11.027219 17 C 6.122809 5.135481 5.125796 4.751250 11.207593 18 C 6.382807 5.802127 5.492817 5.014121 11.048256 19 C 5.645471 5.322942 4.736336 4.982231 11.283987 20 C 4.752474 4.238022 3.525416 4.467700 11.369556 21 C 5.774696 4.322539 3.755761 2.409265 9.955976 22 C 7.083036 5.388469 5.045064 1.301533 8.877362 23 C 9.195698 7.254575 7.183387 2.307524 7.766240 24 C 9.298198 7.562733 7.256912 1.377188 6.864982 25 C 10.623193 8.975509 8.586867 2.459809 5.389252 26 C 11.804037 10.037678 9.745769 3.737288 4.831079 27 C 13.036054 11.338922 10.983240 4.876861 3.508710 28 C 13.206060 11.684913 11.194425 5.074824 2.594977 29 C 12.170556 10.795656 10.209486 4.230062 3.510218 30 C 10.845353 9.422478 8.869124 2.846798 4.832516 31 C 14.563271 13.090482 12.565195 6.476503 1.159936 32 H 2.151397 2.100340 3.132045 8.552872 16.143464 33 H 2.150903 3.228319 2.129005 7.346417 14.532127 34 H 5.864595 4.189127 4.461415 4.067717 11.127309 35 H 7.413038 6.882467 6.576789 5.460745 10.773226 36 H 6.020236 4.869273 4.029187 2.577712 9.737697 37 H 10.058095 8.034476 8.076935 3.350348 7.727825 38 H 11.850788 9.954212 9.789016 4.091108 5.632289 39 H 13.947447 12.177636 11.882211 5.839079 3.490979 40 H 12.483628 11.268155 10.588386 4.863172 3.493720 41 H 10.066745 8.795754 8.149678 2.481052 5.648719 42 H 3.933873 3.307725 2.068965 4.966552 12.172685 43 H 4.152101 2.799143 2.085955 5.151663 12.516214 11 12 13 14 15 11 C 0.000000 12 C 2.093681 0.000000 13 C 3.481930 2.536842 0.000000 14 C 4.054924 3.619055 1.518168 0.000000 15 C 4.640689 4.124568 2.694337 1.575594 0.000000 16 C 5.023831 5.045387 3.892328 2.589398 1.476635 17 C 5.733010 5.737287 4.987450 3.826676 2.448467 18 C 6.294493 5.869502 5.306889 4.374366 2.811432 19 C 5.788670 4.963798 4.521059 3.904415 2.441685 20 C 4.858151 3.909622 3.187694 2.688893 1.467170 21 C 5.469995 4.792031 2.598368 1.467184 1.587837 22 C 6.606971 6.178029 3.887392 2.619187 2.679901 23 C 8.507548 8.410623 6.088663 4.792275 4.888639 24 C 8.792372 8.382151 6.051110 4.834573 4.713036 25 C 10.189235 9.653249 7.337254 6.189847 5.937836 26 C 11.280748 10.871013 8.500732 7.333044 7.179080 27 C 12.569786 12.063816 9.711926 8.584450 8.344420 28 C 12.872057 12.172717 9.908272 8.852597 8.462760 29 C 11.936618 11.106167 8.937270 7.939951 7.447436 30 C 10.573884 9.803000 7.608465 6.570606 6.118528 31 C 14.266749 13.509161 11.270477 10.247634 9.816608 32 H 1.080253 3.137914 4.464147 4.869887 5.403906 33 H 3.151795 1.079603 2.875892 4.071437 4.443766 34 H 5.114368 5.471929 4.161558 2.758366 2.217701 35 H 7.347041 6.917079 6.352714 5.383986 3.812183 36 H 5.941148 4.885490 2.756307 2.175920 2.213767 37 H 9.283532 9.335301 7.030561 5.733359 5.867259 38 H 11.218438 10.983785 8.584298 7.386633 7.378401 39 H 13.424654 12.999728 10.616528 9.475905 9.294389 40 H 12.357211 11.386343 9.332978 8.420752 7.826426 41 H 9.893975 8.997520 6.914717 5.950065 5.388858 42 H 4.146705 2.667228 1.086140 2.177784 2.914899 43 H 3.906887 3.170317 1.092763 2.119727 3.565706 16 17 18 19 20 16 C 0.000000 17 C 1.347137 0.000000 18 C 2.412313 1.446309 0.000000 19 C 2.784124 2.389650 1.353537 0.000000 20 C 2.439669 2.728108 2.345903 1.338841 0.000000 21 C 2.638351 3.738522 4.069421 3.656191 2.645124 22 C 3.093991 4.138672 4.655862 4.594312 3.856966 23 C 4.745149 5.599592 6.331094 6.635274 6.124234 24 C 4.802828 5.530643 5.956770 6.141214 5.719051 25 C 6.033275 6.573133 6.806596 7.015792 6.758121 26 C 7.151221 7.692221 8.035245 8.339838 8.087003 27 C 8.336155 8.763849 8.972184 9.279611 9.130594 28 C 8.562756 8.870017 8.850884 9.080499 9.041643 29 C 7.664129 7.929310 7.760932 7.888809 7.882616 30 C 6.358134 6.729703 6.661855 6.766222 6.653220 31 C 9.917233 10.147051 10.042325 10.276143 10.312963 32 H 5.544181 6.174417 6.861962 6.515034 5.693990 33 H 5.538676 6.147511 6.036793 4.951892 3.946179 34 H 1.082047 2.112624 3.396746 3.866105 3.430187 35 H 3.309955 2.180808 1.088893 2.161093 3.326712 36 H 3.477351 4.392125 4.387595 3.712395 2.710684 37 H 5.576799 6.376717 7.195252 7.604498 7.136156 38 H 7.255984 7.888930 8.411648 8.768313 8.433329 39 H 9.222266 9.660465 9.939754 10.297202 10.139306 40 H 8.121304 8.281245 7.925496 7.978522 8.070662 41 H 5.765329 6.096299 5.873005 5.853092 5.762024 42 H 4.310396 5.253386 5.278896 4.282130 2.975942 43 H 4.676540 5.874219 6.293672 5.558884 4.224400 21 22 23 24 25 21 C 0.000000 22 C 1.477266 0.000000 23 C 3.889555 2.424272 0.000000 24 C 3.612700 2.217203 1.367493 0.000000 25 C 4.865074 3.588857 2.539361 1.475876 0.000000 26 C 6.093842 4.721018 3.027776 2.508188 1.400640 27 C 7.279635 5.973613 4.408860 3.779219 2.421702 28 C 7.451917 6.309342 5.208673 4.270024 2.794276 29 C 6.493224 5.521872 4.950227 3.765257 2.421932 30 C 5.133732 4.137299 3.768660 2.486524 1.400349 31 C 8.830028 7.727160 6.619532 5.705050 4.229317 32 H 6.293670 7.318732 9.050059 9.453195 10.877607 33 H 5.013253 6.465704 8.801089 8.612995 9.789847 34 H 2.953127 3.059171 4.295356 4.656538 5.979607 35 H 4.917307 5.314221 6.743121 6.282360 6.941762 36 H 1.085052 2.130528 4.480735 3.915166 4.954624 37 H 4.932323 3.483439 1.080127 2.211102 2.942636 38 H 6.287992 4.840110 2.736485 2.737841 2.162762 39 H 8.220322 6.864988 5.069972 4.652918 3.404387 40 H 6.954703 6.157942 5.889852 4.632912 3.404824 41 H 4.485583 3.744661 4.035659 2.679340 2.147850 42 H 2.756992 4.152690 6.484266 6.218440 7.372755 43 H 3.082331 4.120132 6.094825 6.161162 7.454107 26 27 28 29 30 26 C 0.000000 27 C 1.385282 0.000000 28 C 2.408067 1.400003 0.000000 29 C 2.788553 2.426126 1.399258 0.000000 30 C 2.413646 2.788361 2.407806 1.385772 0.000000 31 C 3.719664 2.453829 1.435042 2.454171 3.720187 32 H 11.912429 13.226693 13.595535 12.708932 11.337188 33 H 11.059990 12.185033 12.180830 11.046621 9.798429 34 H 6.952850 8.210830 8.611830 7.858368 6.533784 35 H 8.124076 8.939480 8.724781 7.643879 6.678452 36 H 6.256097 7.326468 7.329528 6.260839 4.973256 37 H 2.921102 4.250874 5.281098 5.302672 4.303899 38 H 1.084285 2.131003 3.384711 3.872677 3.402455 39 H 2.146580 1.083974 2.157668 3.408087 3.872319 40 H 3.872688 3.408265 2.156969 1.084142 2.147368 41 H 3.392997 3.871586 3.392211 2.144408 1.083261 42 H 8.612836 9.735720 9.784333 8.718324 7.450045 43 H 8.520265 9.749552 10.035719 9.154825 7.836605 31 32 33 34 35 31 C 0.000000 32 H 15.002441 0.000000 33 H 13.469797 4.167467 0.000000 34 H 9.997796 5.504078 6.103368 0.000000 35 H 9.825389 7.876816 7.031889 4.191122 0.000000 36 H 8.647694 6.862846 4.872366 3.962713 5.171207 37 H 6.620422 9.748271 9.779203 5.001275 7.547739 38 H 4.582802 11.782721 11.264919 6.898111 8.570973 39 H 2.675589 14.045179 13.156668 9.016457 9.894512 40 H 2.676240 13.169826 11.234114 8.439672 7.729680 41 H 4.595819 10.701027 8.927743 6.096992 5.919889 42 H 11.093422 5.195681 2.574660 4.786476 6.271693 43 H 11.401033 4.814970 3.521533 4.754130 7.325829 36 37 38 39 40 36 H 0.000000 37 H 5.552651 0.000000 38 H 6.591807 2.277818 0.000000 39 H 8.315085 4.704227 2.453824 0.000000 40 H 6.593278 6.320552 4.956782 4.303360 0.000000 41 H 4.197284 4.776195 4.296480 4.955547 2.475465 42 H 2.489858 7.489674 8.823038 10.689691 8.999414 43 H 3.227906 6.970522 8.519815 10.599624 9.614484 41 42 43 41 H 0.000000 42 H 6.658748 0.000000 43 H 7.239434 1.776094 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3262279 0.0643955 0.0619747 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.1755182439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.1413609176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.002216 0.000623 -0.000495 Rot= 1.000000 -0.000025 0.000048 -0.000010 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3244. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3458 1168. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3244. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2435 2008. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31497645 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000046378 -0.000112124 0.000011491 2 9 -0.000338088 -0.000203488 -0.000047294 3 9 -0.000343972 -0.000094810 0.000140716 4 8 -0.000025116 -0.000040413 -0.000210830 5 1 -0.000001926 0.000012090 0.000217219 6 7 0.000093706 0.000146974 -0.000659552 7 7 0.000019424 0.000032310 0.000247003 8 7 0.000211841 -0.000199140 -0.000512422 9 7 -0.000034378 0.000084118 0.000202905 10 7 -0.000031685 0.000077757 0.000072929 11 6 0.000046104 0.000068651 0.000367503 12 6 -0.000272543 -0.000119038 0.000522259 13 6 -0.000358847 0.000104185 0.000000312 14 6 0.000446999 -0.000106287 -0.000055319 15 6 -0.000118502 0.000113200 0.000378382 16 6 -0.000145646 0.000136002 -0.000072787 17 6 0.000546781 0.000105592 0.000088824 18 6 -0.000206795 0.000045148 -0.000053393 19 6 -0.000019511 0.000088645 -0.000007578 20 6 0.000445873 0.000005706 -0.000142706 21 6 -0.000229430 -0.000069394 -0.000150193 22 6 0.000006327 -0.000154909 -0.000024898 23 6 0.000035057 0.000131138 -0.000065376 24 6 0.000081241 0.000043062 -0.000035155 25 6 0.000004097 0.000192279 -0.000002879 26 6 0.000069332 -0.000049255 -0.000156731 27 6 -0.000067432 0.000178610 0.000237096 28 6 0.000026806 -0.000128073 -0.000171081 29 6 -0.000069887 0.000176379 0.000229856 30 6 0.000011558 -0.000357027 -0.000146102 31 6 0.000016404 -0.000084766 0.000013293 32 1 0.000014392 0.000025219 0.000004687 33 1 0.000025005 -0.000036121 -0.000001370 34 1 0.000001233 -0.000005843 -0.000044125 35 1 0.000077131 -0.000000457 0.000012191 36 1 0.000007918 0.000037807 -0.000048829 37 1 0.000040682 -0.000036019 -0.000078125 38 1 -0.000005709 0.000025634 0.000017148 39 1 0.000014547 0.000010220 -0.000035258 40 1 -0.000000915 -0.000058056 -0.000024341 41 1 -0.000001960 0.000029657 -0.000010076 42 1 0.000044675 -0.000013497 0.000005901 43 1 0.000031590 -0.000001666 -0.000013295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659552 RMS 0.000167997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394889 RMS 0.000080785 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.70D-06 DEPred=-3.43D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 5.0454D-01 1.0142D-01 Trust test= 1.08D+00 RLast= 3.38D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00566 0.01053 0.01090 0.01123 Eigenvalues --- 0.01452 0.01526 0.01628 0.01683 0.01712 Eigenvalues --- 0.01787 0.01812 0.01835 0.01918 0.02073 Eigenvalues --- 0.02098 0.02106 0.02132 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02215 0.02217 Eigenvalues --- 0.02280 0.02367 0.02387 0.02471 0.02486 Eigenvalues --- 0.02526 0.02549 0.02681 0.02754 0.02935 Eigenvalues --- 0.03667 0.04642 0.05244 0.05697 0.06548 Eigenvalues --- 0.06835 0.09130 0.09342 0.10786 0.12581 Eigenvalues --- 0.12812 0.15811 0.15867 0.15974 0.15999 Eigenvalues --- 0.15999 0.16001 0.16006 0.16011 0.16127 Eigenvalues --- 0.16631 0.17560 0.17965 0.20351 0.20892 Eigenvalues --- 0.21996 0.22719 0.22949 0.23237 0.23364 Eigenvalues --- 0.23850 0.24079 0.24226 0.24369 0.24635 Eigenvalues --- 0.24909 0.24987 0.25000 0.25645 0.26016 Eigenvalues --- 0.29295 0.30057 0.30561 0.31082 0.32859 Eigenvalues --- 0.33186 0.33456 0.34256 0.34555 0.35000 Eigenvalues --- 0.35033 0.35166 0.35251 0.35329 0.35382 Eigenvalues --- 0.35427 0.35456 0.35582 0.35712 0.35727 Eigenvalues --- 0.35917 0.35971 0.36282 0.38525 0.40442 Eigenvalues --- 0.41943 0.42551 0.42633 0.45808 0.46390 Eigenvalues --- 0.46812 0.47814 0.48013 0.49329 0.49455 Eigenvalues --- 0.50179 0.51144 0.51997 0.53019 0.54205 Eigenvalues --- 0.55014 0.56792 0.57650 0.58940 0.61916 Eigenvalues --- 0.63926 0.71714 1.28354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.05984101D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44002 -0.23519 -0.26601 0.19274 -0.19196 RFO-DIIS coefs: -0.02567 -0.01705 0.14659 -0.00810 -0.03537 Iteration 1 RMS(Cart)= 0.00267710 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29245 0.00000 0.00032 -0.00015 0.00017 3.29262 R2 3.23951 -0.00006 -0.00017 -0.00004 -0.00021 3.23930 R3 2.53728 0.00039 -0.00016 0.00045 0.00029 2.53757 R4 2.55264 -0.00038 0.00027 -0.00043 -0.00016 2.55247 R5 1.84863 -0.00021 -0.00050 0.00003 -0.00046 1.84817 R6 2.59912 0.00004 0.00019 -0.00010 0.00008 2.59921 R7 2.56039 0.00012 0.00034 0.00000 0.00034 2.56073 R8 2.49972 0.00028 0.00013 0.00026 0.00040 2.50012 R9 2.56030 -0.00033 0.00011 -0.00031 -0.00021 2.56009 R10 2.49615 -0.00001 -0.00017 0.00006 -0.00011 2.49604 R11 2.53311 -0.00024 -0.00007 -0.00025 -0.00031 2.53280 R12 2.74571 0.00004 0.00006 -0.00000 0.00006 2.74576 R13 2.45954 0.00016 0.00006 0.00009 0.00015 2.45969 R14 2.60251 -0.00013 0.00038 -0.00028 0.00010 2.60260 R15 2.19196 0.00010 0.00013 -0.00002 0.00010 2.19206 R16 2.04138 -0.00002 -0.00011 0.00004 -0.00006 2.04132 R17 2.04015 -0.00002 -0.00013 0.00005 -0.00009 2.04007 R18 2.86892 -0.00012 0.00025 -0.00033 -0.00008 2.86884 R19 2.05251 0.00000 -0.00018 0.00004 -0.00014 2.05237 R20 2.06502 0.00002 -0.00038 0.00022 -0.00016 2.06486 R21 2.97744 0.00016 0.00027 0.00092 0.00118 2.97862 R22 2.77258 0.00002 -0.00025 0.00003 -0.00021 2.77237 R23 2.79044 -0.00001 -0.00051 0.00005 -0.00046 2.78998 R24 2.77255 0.00001 -0.00017 0.00015 -0.00002 2.77253 R25 3.00058 -0.00009 -0.00046 -0.00031 -0.00077 2.99980 R26 2.54572 -0.00015 0.00019 -0.00020 -0.00001 2.54571 R27 2.04477 0.00000 -0.00006 0.00005 -0.00001 2.04476 R28 2.73313 0.00004 -0.00002 -0.00011 -0.00013 2.73300 R29 2.55782 0.00007 0.00029 0.00005 0.00033 2.55815 R30 2.05771 -0.00006 -0.00005 -0.00005 -0.00010 2.05761 R31 2.53004 0.00013 -0.00012 0.00024 0.00012 2.53017 R32 2.79163 0.00001 0.00016 -0.00006 0.00009 2.79172 R33 2.05045 0.00001 -0.00016 0.00012 -0.00004 2.05041 R34 2.58419 0.00003 -0.00003 0.00002 -0.00001 2.58418 R35 2.04114 -0.00003 -0.00013 0.00004 -0.00009 2.04105 R36 2.78900 0.00004 0.00002 0.00003 0.00005 2.78906 R37 2.64683 -0.00000 0.00020 -0.00011 0.00009 2.64691 R38 2.64628 -0.00020 0.00036 -0.00041 -0.00005 2.64623 R39 2.61780 0.00018 -0.00013 0.00026 0.00013 2.61793 R40 2.04900 -0.00003 -0.00022 0.00008 -0.00014 2.04886 R41 2.64562 -0.00014 0.00025 -0.00028 -0.00003 2.64559 R42 2.04841 -0.00004 -0.00013 0.00001 -0.00012 2.04829 R43 2.64421 -0.00005 0.00020 -0.00015 0.00005 2.64426 R44 2.71184 0.00008 -0.00032 0.00027 -0.00005 2.71178 R45 2.61873 0.00020 -0.00023 0.00032 0.00010 2.61883 R46 2.04873 -0.00006 -0.00009 -0.00004 -0.00013 2.04860 R47 2.04707 0.00002 -0.00015 0.00011 -0.00004 2.04703 A1 1.55452 -0.00010 0.00030 -0.00032 -0.00001 1.55451 A2 1.86470 0.00004 -0.00010 0.00041 0.00031 1.86501 A3 1.79529 -0.00039 0.00011 -0.00056 -0.00044 1.79485 A4 1.79429 -0.00013 0.00009 -0.00026 -0.00017 1.79411 A5 1.90993 0.00017 0.00013 0.00014 0.00027 1.91020 A6 2.09620 -0.00012 -0.00047 0.00010 -0.00038 2.09582 A7 2.27692 -0.00005 0.00036 -0.00027 0.00009 2.27701 A8 1.94949 -0.00006 -0.00007 -0.00006 -0.00013 1.94935 A9 1.99944 0.00024 -0.00016 0.00044 0.00027 1.99972 A10 2.15964 -0.00014 0.00027 -0.00038 -0.00011 2.15954 A11 2.12410 -0.00010 -0.00011 -0.00006 -0.00016 2.12393 A12 1.92580 0.00011 -0.00016 0.00024 0.00008 1.92587 A13 2.21314 -0.00005 0.00045 -0.00026 0.00019 2.21333 A14 2.14425 -0.00006 -0.00029 0.00002 -0.00027 2.14398 A15 1.92379 0.00006 -0.00024 0.00025 0.00002 1.92381 A16 1.88978 0.00001 0.00041 -0.00010 0.00031 1.89009 A17 1.90645 -0.00007 0.00021 -0.00038 -0.00017 1.90628 A18 1.96224 -0.00002 0.00048 -0.00015 0.00033 1.96257 A19 1.87514 0.00003 -0.00069 0.00046 -0.00023 1.87490 A20 1.90591 -0.00001 -0.00018 -0.00010 -0.00027 1.90563 A21 1.97525 -0.00001 -0.00002 0.00009 0.00006 1.97531 A22 2.00441 0.00007 -0.00062 0.00033 -0.00029 2.00412 A23 2.00896 -0.00002 0.00010 -0.00026 -0.00017 2.00880 A24 2.11384 -0.00004 0.00013 -0.00004 0.00009 2.11393 A25 2.11175 0.00007 0.00054 0.00006 0.00060 2.11235 A26 2.02511 0.00007 -0.00027 -0.00016 -0.00045 2.02467 A27 2.16675 -0.00005 -0.00106 0.00023 -0.00083 2.16592 A28 1.95372 -0.00005 0.00015 -0.00010 0.00004 1.95377 A29 2.07348 0.00004 0.00055 0.00034 0.00089 2.07437 A30 2.09272 0.00002 0.00066 -0.00015 0.00051 2.09323 A31 2.09746 0.00004 0.00048 -0.00010 0.00040 2.09785 A32 2.08328 -0.00001 -0.00025 0.00014 -0.00012 2.08316 A33 2.10230 -0.00003 -0.00022 -0.00004 -0.00026 2.10204 A34 2.10830 -0.00016 0.00011 -0.00044 -0.00033 2.10797 A35 2.07497 0.00007 0.00036 0.00000 0.00036 2.07533 A36 2.08385 0.00009 -0.00047 0.00039 -0.00007 2.08377 A37 2.04463 -0.00008 -0.00009 0.00007 -0.00002 2.04461 A38 2.05938 0.00009 -0.00001 0.00018 0.00017 2.05956 A39 2.16594 -0.00001 0.00017 -0.00033 -0.00016 2.16578 A40 2.11572 -0.00002 0.00000 -0.00019 -0.00019 2.11553 A41 2.05836 -0.00003 -0.00062 0.00023 -0.00039 2.05797 A42 2.11070 0.00001 0.00022 -0.00032 -0.00011 2.11060 A43 2.10988 0.00002 0.00041 0.00012 0.00054 2.11042 A44 2.19264 0.00004 -0.00017 0.00020 0.00004 2.19268 A45 2.02770 -0.00009 -0.00049 -0.00004 -0.00053 2.02717 A46 2.12737 0.00005 -0.00002 0.00017 0.00015 2.12752 A47 1.92718 -0.00011 0.00013 -0.00047 -0.00034 1.92684 A48 1.94757 0.00003 0.00032 -0.00015 0.00016 1.94774 A49 1.99212 0.00008 -0.00025 0.00026 0.00001 1.99213 A50 2.19488 0.00002 -0.00022 0.00011 -0.00010 2.19477 A51 2.09606 -0.00009 0.00046 -0.00037 0.00009 2.09615 A52 1.93138 0.00013 -0.00024 0.00033 0.00009 1.93147 A53 2.10323 -0.00015 0.00022 -0.00050 -0.00028 2.10295 A54 2.24850 0.00003 0.00002 0.00017 0.00020 2.24870 A55 1.99724 -0.00004 0.00025 -0.00020 0.00004 1.99728 A56 2.07835 -0.00002 0.00012 -0.00006 0.00006 2.07841 A57 2.20757 0.00006 -0.00037 0.00026 -0.00011 2.20746 A58 2.11797 0.00005 -0.00031 0.00023 -0.00008 2.11789 A59 2.08795 -0.00001 0.00010 -0.00005 0.00006 2.08800 A60 2.07727 -0.00005 0.00021 -0.00018 0.00003 2.07729 A61 2.10741 0.00002 -0.00012 0.00009 -0.00003 2.10737 A62 2.10254 0.00001 0.00021 -0.00007 0.00014 2.10268 A63 2.07317 -0.00003 -0.00009 -0.00002 -0.00011 2.07307 A64 2.08856 -0.00001 -0.00024 0.00010 -0.00014 2.08842 A65 2.09909 -0.00001 -0.00017 0.00003 -0.00014 2.09895 A66 2.09552 0.00002 0.00041 -0.00013 0.00028 2.09580 A67 2.09711 0.00001 0.00049 -0.00020 0.00029 2.09739 A68 2.09234 -0.00001 -0.00025 0.00014 -0.00011 2.09223 A69 2.09373 -0.00000 -0.00024 0.00006 -0.00017 2.09356 A70 2.08851 -0.00003 -0.00036 0.00008 -0.00027 2.08823 A71 2.09524 0.00003 0.00039 -0.00008 0.00031 2.09556 A72 2.09943 -0.00000 -0.00004 -0.00000 -0.00004 2.09939 A73 2.10749 0.00006 0.00002 0.00012 0.00013 2.10762 A74 2.07995 -0.00001 0.00025 -0.00010 0.00015 2.08010 A75 2.09575 -0.00005 -0.00027 -0.00002 -0.00028 2.09547 A76 3.14055 0.00009 0.00078 -0.00006 0.00072 3.14127 A77 3.14172 -0.00003 0.00013 -0.00122 -0.00109 3.14063 D1 0.00620 0.00001 0.00091 -0.00047 0.00044 0.00665 D2 3.13048 0.00001 0.00036 0.00007 0.00043 3.13091 D3 -0.00723 -0.00001 -0.00088 0.00045 -0.00043 -0.00766 D4 3.12267 0.00000 -0.00031 0.00029 -0.00002 3.12266 D5 -0.85923 0.00005 0.00249 0.00028 0.00277 -0.85646 D6 1.66881 0.00005 0.00182 0.00079 0.00262 1.67143 D7 2.89324 -0.00002 0.00142 0.00042 0.00183 2.89508 D8 -0.00755 -0.00000 -0.00011 0.00038 0.00027 -0.00728 D9 3.13475 -0.00000 -0.00009 -0.00013 -0.00023 3.13452 D10 0.00586 0.00001 0.00018 -0.00000 0.00018 0.00604 D11 -3.13204 -0.00002 -0.00102 0.00020 -0.00082 -3.13285 D12 -0.00194 0.00001 0.00011 0.00056 0.00067 -0.00127 D13 3.12353 -0.00002 0.00044 -0.00094 -0.00050 3.12303 D14 0.00599 -0.00001 0.00000 -0.00059 -0.00059 0.00540 D15 -3.13630 -0.00000 -0.00002 -0.00008 -0.00010 -3.13639 D16 -0.00264 -0.00001 -0.00019 -0.00036 -0.00056 -0.00320 D17 3.13543 0.00001 0.00095 -0.00056 0.00039 3.13582 D18 -3.12591 0.00002 -0.00056 0.00134 0.00078 -3.12513 D19 0.01216 0.00005 0.00059 0.00114 0.00173 0.01389 D20 -0.82952 -0.00001 -0.00365 0.00009 -0.00356 -0.83309 D21 -2.98253 -0.00003 -0.00436 0.00018 -0.00419 -2.98672 D22 1.22689 0.00001 -0.00451 0.00057 -0.00394 1.22295 D23 2.29209 -0.00005 -0.00325 -0.00176 -0.00501 2.28707 D24 0.13908 -0.00007 -0.00396 -0.00167 -0.00564 0.13345 D25 -1.93468 -0.00002 -0.00411 -0.00128 -0.00539 -1.94007 D26 -0.00332 -0.00001 -0.00067 0.00035 -0.00032 -0.00364 D27 -3.12867 -0.00001 -0.00014 -0.00016 -0.00031 -3.12898 D28 -0.00250 0.00001 -0.00004 0.00002 -0.00002 -0.00252 D29 -3.13549 0.00002 0.00019 0.00015 0.00034 -3.13515 D30 1.18093 -0.00005 -0.00064 0.00008 -0.00056 1.18037 D31 -1.30424 -0.00009 0.00037 -0.00062 -0.00025 -1.30449 D32 -2.61158 -0.00001 0.00032 -0.00020 0.00012 -2.61146 D33 -2.99206 -0.00001 0.00004 0.00003 0.00007 -2.99199 D34 0.80596 -0.00005 0.00105 -0.00067 0.00037 0.80633 D35 -0.50138 0.00004 0.00099 -0.00025 0.00075 -0.50064 D36 -0.89470 -0.00001 -0.00034 0.00012 -0.00023 -0.89493 D37 2.90332 -0.00006 0.00067 -0.00058 0.00008 2.90340 D38 1.59598 0.00003 0.00061 -0.00016 0.00046 1.59643 D39 -0.02739 -0.00009 -0.00054 -0.00104 -0.00158 -0.02897 D40 -2.58389 -0.00003 0.00171 -0.00092 0.00078 -2.58311 D41 2.44767 -0.00007 -0.00136 -0.00041 -0.00177 2.44590 D42 -0.10883 -0.00002 0.00089 -0.00030 0.00059 -0.10824 D43 0.07775 0.00003 0.00100 0.00003 0.00103 0.07878 D44 2.67743 -0.00000 0.00035 -0.00001 0.00034 2.67777 D45 -2.40128 -0.00001 0.00007 0.00018 0.00025 -2.40102 D46 0.19840 -0.00005 -0.00058 0.00014 -0.00043 0.19797 D47 -2.88252 0.00004 0.00383 0.00011 0.00394 -2.87858 D48 0.27779 0.00002 0.00342 -0.00034 0.00308 0.28087 D49 -0.25618 -0.00002 0.00147 0.00012 0.00159 -0.25459 D50 2.90412 -0.00004 0.00106 -0.00033 0.00074 2.90486 D51 2.30241 0.00001 0.00384 0.00018 0.00403 2.30644 D52 -0.82047 -0.00001 0.00344 -0.00026 0.00318 -0.81729 D53 0.02945 -0.00002 -0.00499 -0.00015 -0.00513 0.02432 D54 3.07302 -0.00002 -0.00482 0.00018 -0.00464 3.06838 D55 -2.54763 0.00000 -0.00272 -0.00001 -0.00273 -2.55036 D56 0.49594 0.00000 -0.00255 0.00032 -0.00223 0.49370 D57 1.18415 -0.00003 -0.00508 -0.00026 -0.00534 1.17881 D58 -2.05547 -0.00003 -0.00491 0.00007 -0.00485 -2.06031 D59 -0.23190 -0.00001 -0.00061 -0.00083 -0.00145 -0.23335 D60 -2.56974 0.00003 -0.00127 -0.00020 -0.00147 -2.57121 D61 2.27976 0.00000 0.00177 -0.00072 0.00105 2.28082 D62 -0.05808 0.00004 0.00112 -0.00010 0.00103 -0.05705 D63 3.12938 0.00001 -0.00088 0.00043 -0.00045 3.12893 D64 -0.20596 0.00000 -0.00081 0.00011 -0.00069 -0.20665 D65 -0.03113 0.00003 -0.00047 0.00088 0.00041 -0.03072 D66 2.91672 0.00002 -0.00039 0.00056 0.00017 2.91689 D67 -2.84825 -0.00004 0.00105 -0.00111 -0.00006 -2.84831 D68 0.46013 0.00000 0.00056 -0.00052 0.00005 0.46018 D69 0.48338 -0.00001 0.00100 -0.00075 0.00025 0.48363 D70 -2.49142 0.00003 0.00051 -0.00015 0.00035 -2.49107 D71 -0.25038 0.00002 -0.00221 0.00127 -0.00095 -0.25133 D72 2.71325 -0.00002 -0.00171 0.00069 -0.00102 2.71222 D73 2.79217 -0.00000 0.00313 -0.00065 0.00248 2.79465 D74 -0.24845 0.00000 0.00301 -0.00102 0.00199 -0.24646 D75 -0.04456 -0.00008 -0.00015 -0.00038 -0.00053 -0.04509 D76 3.07877 -0.00007 -0.00074 0.00020 -0.00054 3.07823 D77 1.28843 0.00008 0.00010 0.00040 0.00050 1.28893 D78 -1.87143 0.00008 -0.00048 0.00097 0.00048 -1.87094 D79 -2.66511 -0.00001 0.00068 -0.00036 0.00032 -2.66479 D80 0.45822 -0.00001 0.00009 0.00021 0.00030 0.45853 D81 0.00712 0.00000 0.00072 -0.00037 0.00035 0.00748 D82 3.13937 -0.00001 0.00047 -0.00051 -0.00004 3.13933 D83 -3.12154 -0.00000 0.00008 -0.00018 -0.00010 -3.12164 D84 0.01070 -0.00002 -0.00017 -0.00033 -0.00049 0.01021 D85 -2.95310 -0.00000 0.00025 0.00017 0.00042 -2.95268 D86 0.18906 -0.00000 0.00029 0.00013 0.00042 0.18948 D87 0.19823 0.00001 0.00051 0.00032 0.00083 0.19906 D88 -2.94280 0.00001 0.00055 0.00028 0.00083 -2.94197 D89 -3.13200 -0.00000 0.00001 -0.00001 0.00000 -3.13200 D90 0.02191 -0.00000 -0.00011 0.00001 -0.00010 0.02181 D91 0.00902 0.00000 -0.00002 0.00003 0.00000 0.00903 D92 -3.12025 -0.00000 -0.00014 0.00004 -0.00010 -3.12035 D93 3.13399 0.00000 0.00001 0.00000 0.00001 3.13401 D94 -0.00659 0.00000 0.00010 0.00005 0.00015 -0.00644 D95 -0.00704 -0.00000 0.00005 -0.00004 0.00001 -0.00703 D96 3.13556 0.00000 0.00013 0.00001 0.00015 3.13570 D97 -0.00477 -0.00000 -0.00001 -0.00004 -0.00005 -0.00483 D98 -3.14020 0.00000 -0.00005 0.00003 -0.00002 -3.14021 D99 3.12470 0.00000 0.00011 -0.00006 0.00005 3.12475 D100 -0.01072 0.00000 0.00007 0.00001 0.00008 -0.01063 D101 -0.00155 0.00000 0.00003 0.00006 0.00009 -0.00147 D102 -3.14008 0.00001 -0.00004 0.00017 0.00013 -3.13995 D103 3.13388 0.00000 0.00006 -0.00001 0.00005 3.13393 D104 -0.00465 0.00000 -0.00001 0.00011 0.00009 -0.00455 D105 0.00350 -0.00000 -0.00001 -0.00007 -0.00007 0.00343 D106 -3.13994 -0.00000 -0.00006 0.00002 -0.00005 -3.13999 D107 -3.14116 -0.00001 0.00007 -0.00018 -0.00012 -3.14127 D108 -0.00142 -0.00000 0.00001 -0.00010 -0.00009 -0.00151 D109 0.00085 0.00000 -0.00003 0.00006 0.00003 0.00088 D110 3.14143 -0.00000 -0.00012 0.00001 -0.00011 3.14132 D111 -3.13888 0.00000 0.00002 -0.00003 -0.00000 -3.13889 D112 0.00170 -0.00000 -0.00006 -0.00008 -0.00014 0.00156 Item Value Threshold Converged? Maximum Force 0.000395 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.017530 0.000006 NO RMS Displacement 0.002677 0.000004 NO Predicted change in Energy=-2.457871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.735231 5.238934 7.316550 2 9 0 -1.084592 8.018295 3.901877 3 9 0 3.941451 9.704789 4.058761 4 8 0 3.114193 5.631433 4.849503 5 1 0 3.275778 5.420434 3.908296 6 7 0 5.214437 7.485556 0.925711 7 7 0 4.336458 6.058237 2.429559 8 7 0 4.954929 7.085911 3.059403 9 7 0 2.067957 7.505443 8.472989 10 7 0 -0.549923 9.412627 15.368917 11 6 0 4.516726 6.346392 1.153193 12 6 0 5.467925 7.924035 2.147930 13 6 0 4.961177 7.152660 4.510852 14 6 0 3.563212 6.915462 5.053195 15 6 0 2.451642 8.028686 4.955146 16 6 0 1.092188 7.558515 4.622639 17 6 0 0.151365 8.435074 4.221066 18 6 0 0.396077 9.853410 4.362660 19 6 0 1.685937 10.263385 4.335716 20 6 0 2.693763 9.392407 4.471206 21 6 0 3.122938 7.537049 6.307026 22 6 0 2.341624 6.871525 7.369610 23 6 0 1.073004 5.463838 8.881551 24 6 0 1.348310 6.720200 9.346081 25 6 0 0.942566 7.282429 10.648988 26 6 0 0.410842 6.470696 11.659077 27 6 0 0.023542 7.013455 12.873412 28 6 0 0.170326 8.387777 13.096261 29 6 0 0.707095 9.208681 12.098268 30 6 0 1.088790 8.654660 10.886709 31 6 0 -0.227450 8.954621 14.353133 32 1 0 4.131314 5.712152 0.368290 33 1 0 6.004079 8.822255 2.414733 34 1 0 0.855687 6.507210 4.720815 35 1 0 -0.441451 10.491528 4.640022 36 1 0 3.769577 8.309124 6.710817 37 1 0 0.516525 4.671504 9.360202 38 1 0 0.305563 5.402300 11.507566 39 1 0 -0.385818 6.377815 13.650104 40 1 0 0.821377 10.272423 12.273204 41 1 0 1.504850 9.283959 10.109349 42 1 0 5.362252 8.117835 4.806010 43 1 0 5.603529 6.361275 4.904603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228407 0.000000 3 F 5.951845 5.303771 0.000000 4 O 2.853404 4.921880 4.231059 0.000000 5 H 3.744653 5.075603 4.338370 0.978009 0.000000 6 N 7.615445 6.987069 4.044933 4.821301 4.113264 7 N 5.596456 5.949565 4.013436 2.744489 1.928340 8 N 5.648104 6.168867 2.980667 2.950978 2.512764 9 N 2.566149 5.576438 5.275653 4.211434 5.161639 10 N 9.353195 11.563869 12.172816 11.763556 12.724757 11 C 6.852018 6.459511 4.477956 4.017583 3.160370 12 C 6.917904 6.783855 3.025306 4.253772 3.764626 13 C 4.684124 6.137712 2.785245 2.416644 2.490834 14 C 3.357832 4.913640 2.985349 1.375441 1.904867 15 C 3.724539 3.689774 2.415027 2.489369 2.928835 16 C 3.612633 2.338646 3.611475 2.802431 3.138430 17 C 4.722919 1.342824 4.000409 4.127189 4.352911 18 C 5.640229 2.402571 3.561477 5.044825 5.305694 19 C 5.842337 3.592280 2.340102 4.874307 5.115120 20 C 5.125047 4.060577 1.350711 3.803262 4.053663 21 C 2.868136 4.870283 3.228584 2.399130 3.202706 22 C 1.742378 5.007915 4.642042 2.913011 3.867688 23 C 1.714163 5.998135 7.033701 4.522383 5.439427 24 C 2.542214 6.102739 6.602114 4.952067 5.913885 25 C 3.988650 7.083387 7.634935 6.409039 7.372098 26 C 4.704124 8.050189 8.982725 7.374467 8.329797 27 C 6.079269 9.095390 10.014558 8.708916 9.668923 28 C 6.765293 9.286983 9.880907 9.180022 10.142370 29 C 6.299268 8.473959 8.679911 8.434181 9.382142 30 C 4.983082 7.342781 7.474043 7.049114 7.996336 31 C 8.195849 10.528065 11.131783 10.607975 11.569689 32 H 7.365016 6.708965 5.440291 4.595903 3.653585 33 H 7.422335 7.287469 2.781390 4.945795 4.609419 34 H 3.019927 2.592050 4.492746 2.425777 2.774546 35 H 6.284225 2.659957 4.490729 6.025530 6.330024 36 H 3.732498 5.615842 3.001803 3.326266 4.054935 37 H 2.446167 6.599841 8.072753 5.292990 6.156107 38 H 4.431168 8.162259 9.338939 7.229848 8.159131 39 H 6.775677 9.909964 11.035754 9.500407 10.451157 40 H 7.123171 8.876539 8.805348 9.050256 9.976852 41 H 4.920877 6.843963 6.536340 6.602796 7.517718 42 H 5.267463 6.510696 2.257317 3.352291 3.526363 43 H 4.694770 6.962911 3.828450 2.594706 2.701155 6 7 8 9 10 6 N 0.000000 7 N 2.251588 0.000000 8 N 2.186253 1.354742 0.000000 9 N 8.176927 6.615402 6.149596 0.000000 10 N 15.669960 14.232205 13.683609 7.618692 0.000000 11 C 1.355081 1.320849 2.091064 7.805081 15.399986 12 C 1.323004 2.200167 1.340298 7.193148 14.602222 13 C 3.609459 2.433068 1.452996 4.918710 12.384557 14 C 4.481927 2.866393 2.437444 3.778738 11.382788 15 C 4.915727 3.716691 3.278584 3.577181 10.925718 16 C 5.537647 4.193534 4.193785 3.972422 11.027998 17 C 6.115198 5.135549 5.122884 4.755669 11.212582 18 C 6.374632 5.802311 5.490051 5.020252 11.055627 19 C 5.638686 5.323717 4.734092 4.986904 11.289570 20 C 4.749781 4.240691 3.525052 4.468393 11.370225 21 C 5.773696 4.323687 3.755898 2.409436 9.956183 22 C 7.081943 5.389333 5.045117 1.301611 8.877339 23 C 9.194248 7.254766 7.183165 2.307597 7.766128 24 C 9.297060 7.563432 7.256980 1.377239 6.864911 25 C 10.622252 8.976422 8.587169 2.459921 5.389156 26 C 11.802948 10.038156 9.745850 3.737363 4.831247 27 C 13.035176 11.339654 10.983560 4.877028 3.508908 28 C 13.205277 11.685972 11.194900 5.074855 2.595004 29 C 12.170099 10.797291 10.210353 4.230320 3.509820 30 C 10.844779 9.424019 8.869877 2.847018 4.832193 31 C 14.562552 13.091597 12.565725 6.476503 1.159990 32 H 2.151472 2.100164 3.131716 8.553332 16.143925 33 H 2.151159 3.228154 2.128663 7.343672 14.529775 34 H 5.861627 4.191323 4.460826 4.067540 11.126512 35 H 7.404123 6.882487 6.574002 5.468589 10.783551 36 H 6.019413 4.870012 4.029160 2.578112 9.738506 37 H 10.056336 8.034222 8.076438 3.350417 7.727886 38 H 11.849584 9.954324 9.788902 4.091198 5.632461 39 H 13.946329 12.177957 11.882252 5.839098 3.491609 40 H 12.483237 11.269983 10.589346 4.863309 3.493301 41 H 10.066504 8.797867 8.150841 2.481508 5.648159 42 H 3.934253 3.307827 2.069158 4.967307 12.173961 43 H 4.152948 2.796989 2.085795 5.151967 12.517092 11 12 13 14 15 11 C 0.000000 12 C 2.093619 0.000000 13 C 3.481592 2.536772 0.000000 14 C 4.055002 3.617418 1.518126 0.000000 15 C 4.642147 4.121817 2.694919 1.576220 0.000000 16 C 5.023322 5.040324 3.891824 2.589374 1.476393 17 C 5.729818 5.729299 4.986267 3.826534 2.448530 18 C 6.291232 5.860986 5.306236 4.374827 2.811761 19 C 5.786592 4.956047 4.520451 3.904808 2.442104 20 C 4.859076 3.905087 3.187351 2.688849 1.467159 21 C 5.470128 4.790281 2.598676 1.467074 1.587428 22 C 6.606866 6.176364 3.887621 2.619158 2.679695 23 C 8.506800 8.408896 6.088762 4.792145 4.888327 24 C 8.792156 8.380562 6.051386 4.834542 4.712726 25 C 10.189254 9.651866 7.337764 6.189940 5.937512 26 C 11.280396 10.869599 8.501043 7.333003 7.178780 27 C 12.569694 12.062604 9.712468 8.584560 8.344178 28 C 12.872270 12.171506 9.908936 8.852700 8.462335 29 C 11.937363 11.105180 8.938306 7.940360 7.447148 30 C 10.574506 9.801882 7.609398 6.570956 6.118223 31 C 14.267042 13.508011 11.271176 10.247738 9.816163 32 H 1.080219 3.137845 4.463693 4.870218 5.406188 33 H 3.151762 1.079557 2.875570 4.068805 4.438835 34 H 5.114391 5.468077 4.161219 2.758231 2.217402 35 H 7.343272 6.908203 6.352410 5.384820 3.812463 36 H 5.941190 4.883914 2.756296 2.175453 2.213138 37 H 9.282341 9.333390 7.030452 5.733058 5.866845 38 H 11.217765 10.982345 8.584434 7.386531 7.378195 39 H 13.424183 12.998349 10.616810 9.475798 9.294022 40 H 12.358155 11.385364 9.334076 8.421128 7.825989 41 H 9.895122 8.996641 6.916054 5.950742 5.388686 42 H 4.146806 2.667229 1.086067 2.177922 2.915792 43 H 3.905694 3.171727 1.092678 2.119456 3.566119 16 17 18 19 20 16 C 0.000000 17 C 1.347132 0.000000 18 C 2.412198 1.446239 0.000000 19 C 2.784095 2.389723 1.353714 0.000000 20 C 2.439495 2.728158 2.345988 1.338907 0.000000 21 C 2.638478 3.740044 4.072082 3.658407 2.645142 22 C 3.094979 4.141890 4.660315 4.597733 3.857408 23 C 4.746195 5.603372 6.336161 6.638972 6.124675 24 C 4.804089 5.535273 5.963072 6.145885 5.719732 25 C 6.034524 6.578203 6.813699 7.021118 6.758970 26 C 7.152554 7.697409 8.042429 8.345176 8.087867 27 C 8.337526 8.769289 8.979812 9.285357 9.131624 28 C 8.563864 8.875341 8.858602 9.086371 9.042598 29 C 7.665270 7.934583 7.768657 7.894792 7.883696 30 C 6.359254 6.734818 6.669337 6.772008 6.654238 31 C 9.918319 10.152448 10.050181 10.282147 10.313952 32 H 5.544802 6.172373 6.859810 6.514142 5.696030 33 H 5.531597 6.137346 6.025561 4.940990 3.938572 34 H 1.082041 2.112458 3.396552 3.866066 3.430042 35 H 3.309821 2.180815 1.088843 2.161118 3.326579 36 H 3.477400 4.393880 4.390803 3.715077 2.710486 37 H 5.577698 6.380322 7.200144 7.608029 7.136495 38 H 7.257428 7.893958 8.418447 8.773312 8.434145 39 H 9.223538 9.665796 9.947247 10.302797 10.140204 40 H 8.122178 8.286235 7.933042 7.984439 8.071644 41 H 5.766406 6.101180 5.880313 5.858917 5.763153 42 H 4.310442 5.253203 5.279362 4.282506 2.976149 43 H 4.676012 5.873156 6.293350 5.558562 4.224019 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889552 2.424241 0.000000 24 C 3.612811 2.217207 1.367490 0.000000 25 C 4.865335 3.588944 2.539315 1.475905 0.000000 26 C 6.094015 4.721028 3.027684 2.508196 1.400686 27 C 7.279961 5.973732 4.408814 3.779295 2.421779 28 C 7.452206 6.309365 5.208457 4.269930 2.794154 29 C 6.493776 5.522153 4.950252 3.765398 2.422045 30 C 5.134229 4.137529 3.768587 2.486568 1.400325 31 C 8.830314 7.727161 6.619286 5.704929 4.229167 32 H 6.294097 7.318854 9.049339 9.453148 10.877804 33 H 5.010256 6.462951 8.798534 8.610366 9.787386 34 H 2.952467 3.058897 4.295064 4.656300 5.979276 35 H 4.920642 5.319829 6.749948 6.290719 6.951365 36 H 1.085029 2.130668 4.480986 3.915588 4.955329 37 H 4.932203 3.483322 1.080078 2.211159 2.942687 38 H 6.288114 4.840128 2.736550 2.737919 2.162826 39 H 8.220461 6.864931 5.069774 4.652852 3.404354 40 H 6.955195 6.158124 5.889746 4.632925 3.404824 41 H 4.486376 3.745156 4.035753 2.679541 2.147905 42 H 2.757696 4.153255 6.484703 6.219112 7.373732 43 H 3.082623 4.120271 6.094847 6.161366 7.454599 26 27 28 29 30 26 C 0.000000 27 C 1.385351 0.000000 28 C 2.408017 1.399988 0.000000 29 C 2.788766 2.426337 1.399284 0.000000 30 C 2.413683 2.788422 2.407680 1.385823 0.000000 31 C 3.719575 2.453711 1.435014 2.454045 3.720021 32 H 11.912143 13.226687 13.595942 12.709971 11.338097 33 H 11.057668 12.182879 12.178526 11.044374 9.796047 34 H 6.952604 8.210578 8.611292 7.857915 6.533309 35 H 8.133918 8.949967 8.735446 7.654428 6.688558 36 H 6.256691 7.327285 7.330395 6.261998 4.974343 37 H 2.921145 4.250931 5.280973 5.302763 4.303864 38 H 1.084210 2.130937 3.384570 3.872815 3.402464 39 H 2.146505 1.083911 2.157772 3.408292 3.872317 40 H 3.872830 3.408469 2.157123 1.084071 2.147332 41 H 3.393075 3.871628 3.392011 2.144266 1.083241 42 H 8.613597 9.736758 9.785562 8.719946 7.451547 43 H 8.520497 9.750051 10.036416 9.155959 7.837606 31 32 33 34 35 31 C 0.000000 32 H 15.002941 0.000000 33 H 13.467548 4.167483 0.000000 34 H 9.997228 5.505117 6.097818 0.000000 35 H 9.836279 7.874027 7.020202 4.190929 0.000000 36 H 8.648576 6.863145 4.869563 3.962039 5.175309 37 H 6.620268 9.747006 9.776580 5.000876 7.554501 38 H 4.582613 11.782014 11.262717 6.898076 8.580293 39 H 2.675679 14.044720 13.154452 9.016112 9.904912 40 H 2.676330 13.171133 11.231779 8.438993 7.740039 41 H 4.595544 10.702540 8.925433 6.096561 5.929574 42 H 11.094707 5.195755 2.574171 4.786491 6.272554 43 H 11.401774 4.813202 3.523679 4.753638 7.326033 36 37 38 39 40 36 H 0.000000 37 H 5.552825 0.000000 38 H 6.592254 2.278100 0.000000 39 H 8.315705 4.704145 2.453591 0.000000 40 H 6.594435 6.320507 4.956850 4.303619 0.000000 41 H 4.198728 4.776269 4.296577 4.955526 2.475170 42 H 2.490280 7.489922 8.823553 10.690461 9.001155 43 H 3.227988 6.970315 8.519812 10.599826 9.615734 41 42 43 41 H 0.000000 42 H 6.660691 0.000000 43 H 7.240900 1.775792 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3262040 0.0643880 0.0619657 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.1053334422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.0711784409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000977 0.001394 -0.000987 Rot= 1.000000 -0.000033 0.000022 0.000063 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2018 1931. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2497 1748. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31497968 A.U. after 9 cycles NFock= 9 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 -0.000036922 -0.000041248 -0.000047307 2 9 -0.000244858 -0.000135411 -0.000023461 3 9 -0.000250428 -0.000027467 0.000082333 4 8 0.000011274 0.000083358 -0.000006479 5 1 0.000018432 -0.000041697 0.000008607 6 7 0.000048760 0.000029116 -0.000368675 7 7 0.000067652 -0.000015602 0.000186572 8 7 0.000143717 -0.000165159 -0.000252769 9 7 -0.000058915 0.000003338 0.000129761 10 7 0.000034249 -0.000004773 -0.000016459 11 6 0.000013348 0.000180138 0.000203033 12 6 -0.000173572 -0.000125390 0.000285119 13 6 -0.000339985 0.000075380 -0.000014317 14 6 0.000296087 -0.000181523 -0.000068504 15 6 -0.000086029 0.000162634 0.000260966 16 6 -0.000142956 0.000022323 -0.000065317 17 6 0.000441052 0.000124726 0.000089744 18 6 -0.000094671 -0.000037072 -0.000087974 19 6 -0.000069567 0.000084814 0.000065477 20 6 0.000325250 0.000000395 -0.000119190 21 6 -0.000183534 -0.000049759 -0.000091167 22 6 0.000013707 -0.000159620 0.000038852 23 6 0.000076653 0.000122989 -0.000039793 24 6 0.000055857 0.000084275 -0.000036952 25 6 0.000005364 0.000141844 0.000010274 26 6 0.000056385 0.000050162 -0.000116315 27 6 -0.000002761 0.000180113 0.000089655 28 6 0.000041503 -0.000107298 -0.000097175 29 6 -0.000066574 0.000012213 0.000170731 30 6 -0.000002493 -0.000293565 -0.000114845 31 6 -0.000089861 0.000043347 0.000111788 32 1 0.000012541 0.000013389 -0.000025540 33 1 0.000019993 0.000006970 -0.000026538 34 1 -0.000010436 -0.000014782 -0.000032457 35 1 0.000044444 0.000021092 -0.000000519 36 1 0.000009499 0.000056513 -0.000005020 37 1 0.000015112 -0.000044790 -0.000040418 38 1 0.000000677 -0.000024680 -0.000005399 39 1 -0.000001663 0.000008190 0.000010134 40 1 -0.000004932 -0.000019535 0.000003973 41 1 0.000013103 0.000017915 -0.000036661 42 1 0.000026672 0.000016597 0.000003890 43 1 0.000068825 -0.000052459 -0.000011654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441052 RMS 0.000118529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272413 RMS 0.000058426 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= -3.23D-06 DEPred=-2.46D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7427D-02 Trust test= 1.32D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00508 0.01047 0.01090 0.01121 Eigenvalues --- 0.01452 0.01519 0.01614 0.01653 0.01787 Eigenvalues --- 0.01802 0.01818 0.01852 0.01916 0.02075 Eigenvalues --- 0.02099 0.02111 0.02136 0.02154 0.02158 Eigenvalues --- 0.02187 0.02188 0.02214 0.02217 0.02217 Eigenvalues --- 0.02284 0.02352 0.02384 0.02461 0.02483 Eigenvalues --- 0.02512 0.02545 0.02703 0.02815 0.02921 Eigenvalues --- 0.03735 0.04679 0.05278 0.05687 0.06644 Eigenvalues --- 0.06935 0.09000 0.09217 0.10880 0.12439 Eigenvalues --- 0.12846 0.15655 0.15870 0.15978 0.15999 Eigenvalues --- 0.15999 0.16001 0.16007 0.16022 0.16274 Eigenvalues --- 0.16574 0.17583 0.17905 0.20399 0.20919 Eigenvalues --- 0.21988 0.22679 0.22950 0.23263 0.23392 Eigenvalues --- 0.23876 0.24064 0.24272 0.24372 0.24642 Eigenvalues --- 0.24887 0.24996 0.25000 0.25689 0.26283 Eigenvalues --- 0.29170 0.30118 0.30668 0.31109 0.32100 Eigenvalues --- 0.33034 0.33362 0.34192 0.34671 0.34984 Eigenvalues --- 0.35058 0.35136 0.35247 0.35326 0.35370 Eigenvalues --- 0.35411 0.35437 0.35591 0.35705 0.35844 Eigenvalues --- 0.35946 0.35967 0.36339 0.38940 0.40700 Eigenvalues --- 0.41930 0.42421 0.42563 0.45775 0.46479 Eigenvalues --- 0.46940 0.47091 0.47969 0.49246 0.49379 Eigenvalues --- 0.50309 0.51071 0.51877 0.52753 0.54126 Eigenvalues --- 0.54893 0.56746 0.57835 0.58739 0.61956 Eigenvalues --- 0.64352 0.66910 1.29223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.79604156D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67062 0.36810 -1.35690 -0.21590 0.72674 RFO-DIIS coefs: -0.18807 0.01329 0.00755 -0.01867 -0.00677 Iteration 1 RMS(Cart)= 0.00299874 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29262 -0.00004 0.00023 -0.00025 -0.00002 3.29260 R2 3.23930 -0.00001 -0.00035 0.00019 -0.00017 3.23913 R3 2.53757 0.00027 0.00064 -0.00009 0.00054 2.53811 R4 2.55247 -0.00026 -0.00053 0.00015 -0.00038 2.55209 R5 1.84817 0.00000 -0.00082 0.00052 -0.00030 1.84787 R6 2.59921 -0.00005 0.00015 -0.00023 -0.00008 2.59913 R7 2.56073 -0.00002 0.00057 -0.00034 0.00023 2.56096 R8 2.50012 0.00013 0.00081 -0.00037 0.00044 2.50056 R9 2.56009 -0.00021 -0.00039 0.00007 -0.00032 2.55977 R10 2.49604 0.00004 -0.00017 0.00014 -0.00003 2.49601 R11 2.53280 -0.00012 -0.00064 0.00028 -0.00037 2.53243 R12 2.74576 0.00000 0.00021 -0.00018 0.00003 2.74579 R13 2.45969 0.00007 0.00031 -0.00016 0.00015 2.45983 R14 2.60260 -0.00016 0.00012 -0.00019 -0.00007 2.60253 R15 2.19206 -0.00003 0.00018 -0.00014 0.00005 2.19211 R16 2.04132 0.00001 -0.00010 0.00007 -0.00002 2.04129 R17 2.04007 0.00001 -0.00013 0.00008 -0.00005 2.04002 R18 2.86884 -0.00011 -0.00018 -0.00017 -0.00034 2.86850 R19 2.05237 0.00002 -0.00021 0.00015 -0.00006 2.05231 R20 2.06486 0.00008 -0.00027 0.00028 0.00001 2.06488 R21 2.97862 0.00017 0.00139 0.00036 0.00174 2.98037 R22 2.77237 0.00005 -0.00020 0.00004 -0.00016 2.77220 R23 2.78998 0.00003 -0.00055 0.00018 -0.00036 2.78961 R24 2.77253 0.00006 -0.00012 0.00018 0.00006 2.77259 R25 2.99980 -0.00006 -0.00102 0.00002 -0.00100 2.99880 R26 2.54571 -0.00012 -0.00013 0.00003 -0.00009 2.54562 R27 2.04476 0.00001 -0.00002 0.00004 0.00002 2.04478 R28 2.73300 -0.00002 -0.00005 -0.00019 -0.00025 2.73275 R29 2.55815 -0.00001 0.00046 -0.00015 0.00031 2.55846 R30 2.05761 -0.00002 -0.00019 0.00010 -0.00009 2.05753 R31 2.53017 0.00009 0.00028 -0.00003 0.00026 2.53042 R32 2.79172 -0.00001 0.00013 -0.00007 0.00006 2.79178 R33 2.05041 0.00004 -0.00010 0.00016 0.00006 2.05046 R34 2.58418 0.00002 0.00000 -0.00001 -0.00001 2.58418 R35 2.04105 0.00001 -0.00017 0.00014 -0.00003 2.04102 R36 2.78906 0.00002 0.00011 -0.00007 0.00005 2.78910 R37 2.64691 -0.00005 0.00016 -0.00016 -0.00000 2.64691 R38 2.64623 -0.00020 -0.00011 -0.00014 -0.00025 2.64598 R39 2.61793 0.00014 0.00025 -0.00004 0.00021 2.61814 R40 2.04886 0.00002 -0.00025 0.00021 -0.00005 2.04881 R41 2.64559 -0.00014 -0.00006 -0.00010 -0.00016 2.64543 R42 2.04829 0.00000 -0.00021 0.00015 -0.00007 2.04823 R43 2.64426 -0.00007 0.00007 -0.00012 -0.00005 2.64421 R44 2.71178 0.00011 -0.00008 0.00021 0.00013 2.71192 R45 2.61883 0.00017 0.00020 0.00003 0.00024 2.61906 R46 2.04860 -0.00002 -0.00024 0.00013 -0.00011 2.04849 R47 2.04703 0.00004 -0.00006 0.00010 0.00004 2.04707 A1 1.55451 -0.00011 -0.00003 -0.00010 -0.00013 1.55438 A2 1.86501 0.00006 0.00030 0.00033 0.00063 1.86564 A3 1.79485 -0.00023 -0.00069 0.00003 -0.00065 1.79420 A4 1.79411 -0.00009 -0.00015 -0.00021 -0.00036 1.79376 A5 1.91020 0.00008 0.00042 -0.00008 0.00034 1.91053 A6 2.09582 -0.00005 -0.00032 -0.00003 -0.00036 2.09546 A7 2.27701 -0.00003 -0.00012 0.00009 -0.00002 2.27698 A8 1.94935 -0.00002 -0.00023 0.00011 -0.00011 1.94924 A9 1.99972 0.00016 0.00031 0.00020 0.00051 2.00022 A10 2.15954 -0.00011 -0.00009 -0.00027 -0.00036 2.15917 A11 2.12393 -0.00005 -0.00022 0.00007 -0.00015 2.12379 A12 1.92587 0.00009 0.00012 0.00005 0.00016 1.92604 A13 2.21333 -0.00007 0.00034 -0.00040 -0.00006 2.21327 A14 2.14398 -0.00001 -0.00045 0.00035 -0.00010 2.14388 A15 1.92381 0.00007 0.00015 -0.00007 0.00009 1.92390 A16 1.89009 -0.00000 0.00031 -0.00004 0.00028 1.89036 A17 1.90628 -0.00008 -0.00019 -0.00022 -0.00040 1.90588 A18 1.96257 -0.00003 0.00036 -0.00012 0.00024 1.96281 A19 1.87490 0.00003 -0.00014 0.00016 0.00002 1.87492 A20 1.90563 0.00000 -0.00053 0.00028 -0.00025 1.90538 A21 1.97531 -0.00004 0.00036 -0.00026 0.00010 1.97541 A22 2.00412 0.00006 -0.00049 0.00030 -0.00019 2.00393 A23 2.00880 0.00001 -0.00016 -0.00005 -0.00022 2.00858 A24 2.11393 -0.00001 -0.00019 0.00024 0.00005 2.11398 A25 2.11235 0.00005 0.00068 -0.00000 0.00068 2.11303 A26 2.02467 0.00001 -0.00032 -0.00032 -0.00064 2.02403 A27 2.16592 0.00000 -0.00100 0.00028 -0.00073 2.16519 A28 1.95377 -0.00002 -0.00014 0.00016 0.00003 1.95379 A29 2.07437 0.00002 0.00111 -0.00003 0.00108 2.07545 A30 2.09323 0.00001 0.00063 -0.00017 0.00046 2.09369 A31 2.09785 -0.00001 0.00049 -0.00026 0.00023 2.09809 A32 2.08316 0.00003 -0.00022 0.00026 0.00003 2.08319 A33 2.10204 -0.00001 -0.00025 0.00000 -0.00025 2.10178 A34 2.10797 -0.00012 -0.00053 -0.00002 -0.00055 2.10742 A35 2.07533 0.00002 0.00049 -0.00022 0.00026 2.07559 A36 2.08377 0.00009 0.00001 0.00021 0.00022 2.08400 A37 2.04461 -0.00003 -0.00023 0.00025 0.00003 2.04464 A38 2.05956 0.00006 0.00035 -0.00006 0.00029 2.05985 A39 2.16578 -0.00003 -0.00013 -0.00025 -0.00037 2.16540 A40 2.11553 -0.00002 -0.00024 -0.00002 -0.00025 2.11529 A41 2.05797 0.00004 -0.00042 0.00022 -0.00021 2.05776 A42 2.11060 -0.00004 -0.00012 -0.00011 -0.00023 2.11037 A43 2.11042 -0.00000 0.00060 -0.00011 0.00050 2.11092 A44 2.19268 0.00000 0.00021 -0.00010 0.00011 2.19279 A45 2.02717 -0.00002 -0.00076 0.00021 -0.00055 2.02662 A46 2.12752 0.00003 0.00017 0.00016 0.00033 2.12785 A47 1.92684 -0.00007 -0.00054 0.00002 -0.00052 1.92633 A48 1.94774 0.00000 0.00023 -0.00022 0.00001 1.94774 A49 1.99213 0.00008 0.00003 0.00008 0.00011 1.99224 A50 2.19477 0.00004 -0.00006 0.00007 0.00001 2.19478 A51 2.09615 -0.00011 0.00004 -0.00015 -0.00012 2.09603 A52 1.93147 0.00010 0.00016 0.00002 0.00018 1.93165 A53 2.10295 -0.00011 -0.00056 0.00009 -0.00048 2.10248 A54 2.24870 0.00001 0.00040 -0.00010 0.00030 2.24900 A55 1.99728 -0.00005 0.00006 -0.00012 -0.00006 1.99722 A56 2.07841 -0.00003 0.00009 -0.00007 0.00002 2.07843 A57 2.20746 0.00008 -0.00015 0.00019 0.00003 2.20749 A58 2.11789 0.00007 -0.00011 0.00014 0.00003 2.11792 A59 2.08800 -0.00002 0.00009 -0.00006 0.00003 2.08803 A60 2.07729 -0.00005 0.00002 -0.00008 -0.00006 2.07724 A61 2.10737 0.00003 -0.00005 0.00006 0.00001 2.10738 A62 2.10268 -0.00002 0.00025 -0.00017 0.00008 2.10276 A63 2.07307 -0.00001 -0.00020 0.00011 -0.00009 2.07298 A64 2.08842 0.00002 -0.00024 0.00019 -0.00005 2.08837 A65 2.09895 0.00000 -0.00025 0.00014 -0.00011 2.09884 A66 2.09580 -0.00003 0.00048 -0.00033 0.00016 2.09596 A67 2.09739 -0.00005 0.00049 -0.00038 0.00011 2.09751 A68 2.09223 0.00003 -0.00018 0.00017 -0.00000 2.09223 A69 2.09356 0.00002 -0.00031 0.00021 -0.00011 2.09345 A70 2.08823 0.00002 -0.00048 0.00031 -0.00016 2.08807 A71 2.09556 -0.00002 0.00055 -0.00034 0.00021 2.09577 A72 2.09939 -0.00000 -0.00008 0.00003 -0.00005 2.09935 A73 2.10762 0.00003 0.00025 -0.00010 0.00014 2.10777 A74 2.08010 -0.00003 0.00027 -0.00017 0.00010 2.08020 A75 2.09547 -0.00001 -0.00051 0.00027 -0.00025 2.09522 A76 3.14127 0.00003 0.00099 -0.00033 0.00066 3.14193 A77 3.14063 0.00005 0.00009 0.00053 0.00062 3.14125 D1 0.00665 -0.00001 0.00034 0.00002 0.00037 0.00701 D2 3.13091 -0.00000 0.00066 -0.00012 0.00054 3.13145 D3 -0.00766 0.00002 -0.00030 -0.00007 -0.00037 -0.00803 D4 3.12266 0.00001 0.00009 0.00003 0.00012 3.12278 D5 -0.85646 0.00003 0.00331 0.00015 0.00346 -0.85300 D6 1.67143 0.00005 0.00281 0.00062 0.00343 1.67486 D7 2.89508 -0.00002 0.00179 0.00061 0.00240 2.89748 D8 -0.00728 -0.00003 0.00000 -0.00069 -0.00068 -0.00796 D9 3.13452 0.00001 -0.00015 0.00004 -0.00011 3.13441 D10 0.00604 0.00001 0.00027 0.00048 0.00075 0.00679 D11 -3.13285 0.00001 -0.00128 0.00112 -0.00016 -3.13301 D12 -0.00127 -0.00002 0.00042 -0.00026 0.00016 -0.00112 D13 3.12303 -0.00004 -0.00098 -0.00113 -0.00211 3.12092 D14 0.00540 0.00003 -0.00026 0.00060 0.00034 0.00574 D15 -3.13639 -0.00000 -0.00011 -0.00011 -0.00022 -3.13662 D16 -0.00320 0.00000 -0.00045 -0.00015 -0.00060 -0.00380 D17 3.13582 0.00001 0.00103 -0.00076 0.00026 3.13608 D18 -3.12513 0.00003 0.00113 0.00084 0.00198 -3.12315 D19 0.01389 0.00003 0.00261 0.00023 0.00284 0.01673 D20 -0.83309 -0.00001 -0.00404 0.00030 -0.00374 -0.83683 D21 -2.98672 -0.00002 -0.00479 0.00051 -0.00428 -2.99099 D22 1.22295 0.00002 -0.00422 0.00032 -0.00390 1.21905 D23 2.28707 -0.00004 -0.00576 -0.00078 -0.00654 2.28053 D24 0.13345 -0.00005 -0.00651 -0.00056 -0.00708 0.12637 D25 -1.94007 -0.00001 -0.00595 -0.00076 -0.00670 -1.94677 D26 -0.00364 0.00001 -0.00028 0.00003 -0.00025 -0.00389 D27 -3.12898 -0.00001 -0.00058 0.00017 -0.00041 -3.12939 D28 -0.00252 0.00001 0.00004 -0.00009 -0.00005 -0.00257 D29 -3.13515 0.00001 0.00064 -0.00033 0.00031 -3.13484 D30 1.18037 -0.00003 -0.00129 0.00028 -0.00101 1.17936 D31 -1.30449 -0.00008 -0.00065 -0.00024 -0.00089 -1.30538 D32 -2.61146 -0.00001 -0.00001 -0.00024 -0.00025 -2.61171 D33 -2.99199 -0.00000 -0.00054 0.00010 -0.00043 -2.99243 D34 0.80633 -0.00005 0.00010 -0.00041 -0.00031 0.80602 D35 -0.50064 0.00002 0.00074 -0.00041 0.00033 -0.50030 D36 -0.89493 0.00000 -0.00107 0.00048 -0.00059 -0.89552 D37 2.90340 -0.00004 -0.00044 -0.00003 -0.00047 2.90293 D38 1.59643 0.00003 0.00021 -0.00004 0.00017 1.59660 D39 -0.02897 -0.00006 -0.00176 -0.00034 -0.00210 -0.03106 D40 -2.58311 -0.00003 0.00107 -0.00060 0.00047 -2.58264 D41 2.44590 -0.00005 -0.00211 -0.00001 -0.00212 2.44378 D42 -0.10824 -0.00003 0.00072 -0.00028 0.00045 -0.10779 D43 0.07878 0.00003 0.00137 -0.00004 0.00133 0.08012 D44 2.67777 -0.00001 0.00071 -0.00033 0.00038 2.67816 D45 -2.40102 0.00002 -0.00013 0.00056 0.00044 -2.40059 D46 0.19797 -0.00002 -0.00078 0.00027 -0.00051 0.19746 D47 -2.87858 0.00001 0.00408 -0.00007 0.00401 -2.87457 D48 0.28087 0.00000 0.00283 0.00017 0.00299 0.28387 D49 -0.25459 -0.00001 0.00130 0.00022 0.00153 -0.25307 D50 2.90486 -0.00001 0.00005 0.00046 0.00051 2.90537 D51 2.30644 0.00000 0.00406 0.00011 0.00418 2.31062 D52 -0.81729 -0.00001 0.00281 0.00035 0.00316 -0.81413 D53 0.02432 -0.00002 -0.00531 0.00009 -0.00522 0.01911 D54 3.06838 -0.00001 -0.00465 0.00020 -0.00445 3.06394 D55 -2.55036 -0.00000 -0.00253 -0.00003 -0.00255 -2.55291 D56 0.49370 0.00000 -0.00188 0.00008 -0.00178 0.49192 D57 1.17881 -0.00001 -0.00550 0.00004 -0.00546 1.17335 D58 -2.06031 -0.00001 -0.00485 0.00015 -0.00469 -2.06500 D59 -0.23335 -0.00003 -0.00168 -0.00030 -0.00199 -0.23534 D60 -2.57121 0.00002 -0.00158 -0.00015 -0.00174 -2.57295 D61 2.28082 -0.00003 0.00106 -0.00031 0.00075 2.28157 D62 -0.05705 0.00002 0.00116 -0.00016 0.00101 -0.05604 D63 3.12893 0.00001 -0.00048 0.00027 -0.00021 3.12873 D64 -0.20665 0.00000 -0.00064 0.00009 -0.00055 -0.20720 D65 -0.03072 0.00002 0.00079 0.00004 0.00082 -0.02989 D66 2.91689 0.00001 0.00062 -0.00015 0.00048 2.91737 D67 -2.84831 -0.00004 0.00009 -0.00086 -0.00078 -2.84909 D68 0.46018 -0.00000 0.00011 -0.00050 -0.00039 0.45979 D69 0.48363 -0.00001 0.00036 -0.00071 -0.00035 0.48328 D70 -2.49107 0.00002 0.00039 -0.00034 0.00004 -2.49103 D71 -0.25133 0.00004 -0.00098 0.00110 0.00011 -0.25121 D72 2.71222 0.00001 -0.00096 0.00073 -0.00023 2.71199 D73 2.79465 -0.00001 0.00243 -0.00062 0.00182 2.79646 D74 -0.24646 -0.00002 0.00177 -0.00076 0.00102 -0.24544 D75 -0.04509 -0.00006 -0.00083 -0.00031 -0.00114 -0.04623 D76 3.07823 -0.00005 -0.00050 -0.00046 -0.00096 3.07727 D77 1.28893 0.00005 0.00046 -0.00008 0.00038 1.28931 D78 -1.87094 0.00007 0.00080 -0.00023 0.00056 -1.87038 D79 -2.66479 -0.00002 0.00006 -0.00014 -0.00008 -2.66487 D80 0.45853 -0.00001 0.00039 -0.00029 0.00010 0.45863 D81 0.00748 -0.00002 0.00022 0.00011 0.00033 0.00780 D82 3.13933 -0.00002 -0.00043 0.00037 -0.00006 3.13927 D83 -3.12164 -0.00000 -0.00021 -0.00001 -0.00022 -3.12186 D84 0.01021 -0.00001 -0.00086 0.00025 -0.00060 0.00961 D85 -2.95268 0.00000 0.00038 0.00015 0.00053 -2.95215 D86 0.18948 0.00000 0.00042 0.00005 0.00047 0.18995 D87 0.19906 0.00001 0.00106 -0.00013 0.00094 0.20000 D88 -2.94197 0.00001 0.00110 -0.00022 0.00088 -2.94109 D89 -3.13200 -0.00000 0.00001 -0.00007 -0.00006 -3.13206 D90 0.02181 0.00000 -0.00021 0.00011 -0.00010 0.02171 D91 0.00903 0.00000 -0.00003 0.00003 -0.00000 0.00903 D92 -3.12035 0.00000 -0.00025 0.00021 -0.00004 -3.12039 D93 3.13401 -0.00000 0.00000 0.00006 0.00007 3.13407 D94 -0.00644 0.00000 0.00029 -0.00014 0.00014 -0.00630 D95 -0.00703 -0.00000 0.00004 -0.00003 0.00001 -0.00702 D96 3.13570 0.00000 0.00032 -0.00024 0.00008 3.13579 D97 -0.00483 0.00000 -0.00005 0.00002 -0.00003 -0.00486 D98 -3.14021 0.00000 -0.00005 0.00005 -0.00000 -3.14022 D99 3.12475 -0.00000 0.00017 -0.00016 0.00001 3.12476 D100 -0.01063 -0.00000 0.00017 -0.00013 0.00004 -0.01060 D101 -0.00147 -0.00000 0.00011 -0.00006 0.00005 -0.00142 D102 -3.13995 -0.00000 0.00012 -0.00002 0.00011 -3.13985 D103 3.13393 -0.00000 0.00011 -0.00009 0.00002 3.13395 D104 -0.00455 -0.00000 0.00012 -0.00005 0.00008 -0.00448 D105 0.00343 0.00000 -0.00010 0.00006 -0.00004 0.00339 D106 -3.13999 0.00000 -0.00010 0.00009 -0.00001 -3.13999 D107 -3.14127 -0.00000 -0.00011 0.00002 -0.00010 -3.14137 D108 -0.00151 0.00000 -0.00011 0.00005 -0.00006 -0.00157 D109 0.00088 0.00000 0.00002 -0.00001 0.00001 0.00089 D110 3.14132 -0.00000 -0.00026 0.00020 -0.00006 3.14126 D111 -3.13889 0.00000 0.00002 -0.00004 -0.00002 -3.13891 D112 0.00156 -0.00000 -0.00027 0.00017 -0.00010 0.00146 Item Value Threshold Converged? Maximum Force 0.000272 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.019222 0.000006 NO RMS Displacement 0.003000 0.000004 NO Predicted change in Energy=-2.122238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734489 5.239002 7.316755 2 9 0 -1.081987 8.018047 3.894468 3 9 0 3.944072 9.705924 4.065436 4 8 0 3.113570 5.631980 4.849818 5 1 0 3.277369 5.419666 3.909453 6 7 0 5.208717 7.486861 0.925785 7 7 0 4.339775 6.054869 2.431122 8 7 0 4.954704 7.085096 3.059899 9 7 0 2.068321 7.505149 8.473902 10 7 0 -0.548084 9.412274 15.370364 11 6 0 4.516337 6.344570 1.154605 12 6 0 5.461878 7.926059 2.148066 13 6 0 4.961077 7.152438 4.511334 14 6 0 3.563346 6.915629 5.053948 15 6 0 2.451502 8.029951 4.956666 16 6 0 1.092823 7.559905 4.621678 17 6 0 0.153297 8.435911 4.216047 18 6 0 0.397483 9.854372 4.355934 19 6 0 1.687551 10.264436 4.332394 20 6 0 2.694881 9.393413 4.472535 21 6 0 3.122580 7.537069 6.307578 22 6 0 2.341450 6.871359 7.370226 23 6 0 1.072292 5.463996 8.881660 24 6 0 1.348364 6.719982 9.346744 25 6 0 0.942727 7.282031 10.649791 26 6 0 0.411238 6.470159 11.659891 27 6 0 0.024085 7.012797 12.874453 28 6 0 0.170864 8.387020 13.097369 29 6 0 0.707355 9.208134 12.099437 30 6 0 1.088859 8.654106 10.887679 31 6 0 -0.226609 8.953759 14.354464 32 1 0 4.132522 5.708804 0.370174 33 1 0 5.994522 8.826451 2.414469 34 1 0 0.855769 6.508762 4.720350 35 1 0 -0.440644 10.493114 4.629851 36 1 0 3.769597 8.308841 6.711420 37 1 0 0.515642 4.671507 9.359820 38 1 0 0.305937 5.401792 11.508358 39 1 0 -0.385069 6.376969 13.651048 40 1 0 0.821667 10.271821 12.274329 41 1 0 1.504657 9.283674 10.110369 42 1 0 5.362725 8.117380 4.806356 43 1 0 5.603348 6.360914 4.904955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231412 0.000000 3 F 5.950355 5.304661 0.000000 4 O 2.853432 4.920234 4.231076 0.000000 5 H 3.744706 5.075016 4.340602 0.977851 0.000000 6 N 7.613648 6.976259 4.047342 4.819571 4.111652 7 N 5.596657 5.949029 4.019672 2.744541 1.928122 8 N 5.647892 6.165107 2.983491 2.950446 2.511743 9 N 2.566292 5.582000 5.272232 4.211329 5.161902 10 N 9.353446 11.572602 12.168282 11.763512 12.725073 11 C 6.850771 6.453572 4.483205 4.016234 3.159063 12 C 6.915855 6.773518 3.024560 4.251683 3.762522 13 C 4.684282 6.135830 2.784495 2.416536 2.489906 14 C 3.357990 4.913129 2.984603 1.375399 1.905140 15 C 3.724719 3.689709 2.414734 2.489983 2.931262 16 C 3.614107 2.338488 3.611706 2.802206 3.140083 17 C 4.725969 1.343112 4.000699 4.126367 4.353338 18 C 5.644084 2.402888 3.561561 5.044764 5.306571 19 C 5.844964 3.592824 2.339891 4.874516 5.116463 20 C 5.125532 4.060852 1.350508 3.803422 4.055492 21 C 2.868161 4.871634 3.225830 2.398856 3.202867 22 C 1.742370 5.011557 4.639482 2.912848 3.867855 23 C 1.714075 6.003014 7.031151 4.522254 5.439409 24 C 2.542292 6.108920 6.598921 4.951974 5.914052 25 C 3.988732 7.090527 7.631321 6.408971 7.372320 26 C 4.704208 8.057759 8.979245 7.374432 8.329918 27 C 6.079460 9.103519 10.010894 8.708980 9.669185 28 C 6.765385 9.295115 9.876862 9.179970 10.142650 29 C 6.299449 8.481720 8.675788 8.434200 9.382606 30 C 4.983099 7.349976 7.470044 7.049005 7.996675 31 C 8.196016 10.536544 11.127643 10.607983 11.570044 32 H 7.363849 6.704055 5.446784 4.594712 3.652586 33 H 7.419574 7.274674 2.775519 4.943223 4.606960 34 H 3.020887 2.591316 4.493147 2.425525 2.776297 35 H 6.289384 2.660463 4.490430 6.025897 6.331070 36 H 3.732561 5.617619 2.997251 3.325886 4.054706 37 H 2.445762 6.604682 8.070315 5.292623 6.155759 38 H 4.431342 8.169605 9.335880 7.229934 8.159233 39 H 6.775748 9.918150 11.032106 9.500375 10.451246 40 H 7.123206 8.884001 8.800885 9.050100 9.977226 41 H 4.921023 6.850545 6.532247 6.602792 7.518272 42 H 5.267947 6.509663 2.254996 3.352283 3.525735 43 H 4.695055 6.961384 3.827150 2.594876 2.699472 6 7 8 9 10 6 N 0.000000 7 N 2.252044 0.000000 8 N 2.186408 1.354573 0.000000 9 N 8.175359 6.616495 6.149723 0.000000 10 N 15.668243 14.233317 13.683712 7.618654 0.000000 11 C 1.355204 1.320832 2.090619 7.804604 15.399577 12 C 1.323237 2.200133 1.340105 7.190939 14.599919 13 C 3.609616 2.432685 1.453011 4.918779 12.384516 14 C 4.480545 2.867572 2.437382 3.778720 11.382685 15 C 4.913775 3.720873 3.279710 3.576758 10.924900 16 C 5.532227 4.195994 4.192699 3.974195 11.029873 17 C 6.106045 5.136333 5.120048 4.760563 11.218912 18 C 6.365454 5.803688 5.487883 5.026749 11.063779 19 C 5.631920 5.326311 4.733047 4.991066 11.294291 20 C 4.746973 4.244870 3.525716 4.468676 11.370130 21 C 5.772191 4.324973 3.756112 2.409449 9.956117 22 C 7.080317 5.390242 5.045166 1.301688 8.877379 23 C 9.192276 7.254999 7.182896 2.307519 7.766453 24 C 9.295321 7.564175 7.256957 1.377199 6.865052 25 C 10.620589 8.977326 8.587270 2.459926 5.389273 26 C 11.801294 10.038728 9.745825 3.737332 4.831557 27 C 13.033641 11.340457 10.983702 4.877105 3.509194 28 C 13.203700 11.687068 11.195130 5.074887 2.595099 29 C 12.168630 10.798791 10.210804 4.230472 3.509524 30 C 10.843202 9.425383 8.870214 2.847063 4.832066 31 C 14.561044 13.092804 12.566030 6.476587 1.160015 32 H 2.151369 2.100053 3.131260 8.553257 16.144023 33 H 2.151319 3.228023 2.128407 7.340138 14.525979 34 H 5.856924 4.193433 4.459880 4.068442 11.127622 35 H 7.394114 6.883663 6.571842 5.477186 10.795294 36 H 6.018330 4.870980 4.029347 2.578101 9.738441 37 H 10.054060 8.033961 8.075871 3.350401 7.728714 38 H 11.848022 9.954626 9.788821 4.091213 5.632797 39 H 13.944699 12.178450 11.882216 5.839071 3.492234 40 H 12.481653 11.271579 10.589756 4.863318 3.492917 41 H 10.065047 8.799654 8.151423 2.481711 5.647817 42 H 3.934476 3.307887 2.069348 4.967778 12.174263 43 H 4.154189 2.794661 2.085524 5.151997 12.517016 11 12 13 14 15 11 C 0.000000 12 C 2.093351 0.000000 13 C 3.481103 2.536598 0.000000 14 C 4.054525 3.615182 1.517945 0.000000 15 C 4.643244 4.118421 2.695610 1.577142 0.000000 16 C 5.021760 5.034031 3.891219 2.589485 1.476200 17 C 5.725578 5.719924 4.984901 3.826457 2.448482 18 C 6.287461 5.851596 5.305750 4.375628 2.812185 19 C 5.784957 4.948217 4.520235 3.905606 2.442593 20 C 4.860227 3.900328 3.187337 2.689180 1.467189 21 C 5.469711 4.788023 2.598943 1.466987 1.586897 22 C 6.606178 6.174173 3.887764 2.619185 2.679500 23 C 8.505541 8.406635 6.088779 4.792073 4.887937 24 C 8.791367 8.378340 6.051438 4.834514 4.712295 25 C 10.188625 9.649706 7.337886 6.189939 5.936957 26 C 11.279568 10.867540 8.501083 7.332988 7.178361 27 C 12.569076 12.060639 9.712628 8.584643 8.343758 28 C 12.871843 12.169410 9.909103 8.852714 8.461670 29 C 11.937240 11.103108 8.938643 7.940477 7.446432 30 C 10.574227 9.799703 7.609655 6.570982 6.117457 31 C 14.266734 13.505970 11.271382 10.247797 9.815514 32 H 1.080206 3.137564 4.463160 4.870126 5.408277 33 H 3.151511 1.079531 2.875269 4.065551 4.432850 34 H 5.112851 5.462748 4.160715 2.758224 2.217256 35 H 7.338896 6.898463 6.352380 5.386111 3.812936 36 H 5.940890 4.882063 2.756315 2.175039 2.212310 37 H 9.280638 9.330957 7.030272 5.732810 5.866384 38 H 11.216795 10.980470 8.584488 7.386597 7.378031 39 H 13.423335 12.996348 10.616826 9.475772 9.293587 40 H 12.358080 11.383118 9.334311 8.421089 7.824995 41 H 9.895163 8.994497 6.916516 5.950901 5.387856 42 H 4.146627 2.667010 1.086035 2.177905 2.916411 43 H 3.904739 3.173347 1.092685 2.119319 3.566860 16 17 18 19 20 16 C 0.000000 17 C 1.347083 0.000000 18 C 2.412197 1.446108 0.000000 19 C 2.784219 2.389765 1.353876 0.000000 20 C 2.439382 2.728048 2.346085 1.339042 0.000000 21 C 2.638691 3.741531 4.074918 3.660490 2.645056 22 C 3.096398 4.145441 4.665118 4.600976 3.857756 23 C 4.747705 5.607564 6.341369 6.642182 6.124826 24 C 4.805936 5.540456 5.969653 6.149952 5.719988 25 C 6.036380 6.583897 6.821060 7.025597 6.759177 26 C 7.154618 7.703345 8.049899 8.349714 8.088173 27 C 8.339653 8.775530 8.987721 9.290158 9.131961 28 C 8.565714 8.881473 8.866632 9.091194 9.042746 29 C 7.666950 7.940475 7.776599 7.899590 7.883795 30 C 6.360822 6.740442 6.677000 6.776677 6.654318 31 C 9.920225 10.158740 10.058390 10.287068 10.314113 32 H 5.544514 6.169448 6.857298 6.513898 5.698467 33 H 5.522912 6.125203 6.012715 4.929121 3.929976 34 H 1.082050 2.112271 3.396458 3.866194 3.430008 35 H 3.309879 2.180844 1.088796 2.161015 3.326500 36 H 3.477506 4.395527 4.394102 3.717396 2.709967 37 H 5.579066 6.384389 7.205201 7.611126 7.136598 38 H 7.259684 7.899808 8.425617 8.777734 8.434625 39 H 9.225672 9.672038 9.955092 10.307544 10.140519 40 H 8.123490 8.291755 7.940729 7.989001 8.071464 41 H 5.767730 6.106382 5.887703 5.863474 5.763145 42 H 4.310098 5.252434 5.279550 4.282685 2.976086 43 H 4.675752 5.872245 6.293385 5.558667 4.224005 21 22 23 24 25 21 C 0.000000 22 C 1.477347 0.000000 23 C 3.889371 2.424018 0.000000 24 C 3.612756 2.217151 1.367487 0.000000 25 C 4.865349 3.588959 2.539355 1.475930 0.000000 26 C 6.094008 4.721007 3.027858 2.508240 1.400685 27 C 7.280067 5.973834 4.409072 3.779442 2.421881 28 C 7.452268 6.309424 5.208536 4.269977 2.794175 29 C 6.493952 5.522339 4.950337 3.765516 2.422137 30 C 5.134308 4.137590 3.768447 2.486495 1.400192 31 C 8.830428 7.727283 6.619454 5.705047 4.229258 32 H 6.294069 7.318484 9.048223 9.452663 10.877516 33 H 5.006680 6.459631 8.795397 8.606999 9.783986 34 H 2.952141 3.059504 4.295919 4.657337 5.980282 35 H 4.924381 5.326050 6.757136 6.299695 6.961641 36 H 1.085059 2.130723 4.480908 3.915581 4.955431 37 H 4.931912 3.483017 1.080063 2.211300 2.943002 38 H 6.288163 4.840153 2.736917 2.738038 2.162853 39 H 8.220461 6.864915 5.069959 4.652900 3.404368 40 H 6.955228 6.158174 5.889669 4.632896 3.404795 41 H 4.486593 3.745379 4.035666 2.679564 2.147864 42 H 2.758383 4.153805 6.485087 6.219561 7.374274 43 H 3.083002 4.120448 6.095007 6.161437 7.454729 26 27 28 29 30 26 C 0.000000 27 C 1.385461 0.000000 28 C 2.408003 1.399902 0.000000 29 C 2.788798 2.426317 1.399256 0.000000 30 C 2.413526 2.788353 2.407650 1.385948 0.000000 31 C 3.719656 2.453694 1.435084 2.454005 3.720060 32 H 11.911563 13.226362 13.595921 12.710339 11.338281 33 H 11.054547 12.179766 12.175074 11.040762 9.792370 34 H 6.953872 8.211890 8.612281 7.858725 6.533971 35 H 8.144405 8.961141 8.746910 7.665755 6.699384 36 H 6.256732 7.327452 7.330575 6.262330 4.974605 37 H 2.921708 4.251577 5.281400 5.303135 4.303955 38 H 1.084185 2.130960 3.384492 3.872822 3.402316 39 H 2.146507 1.083875 2.157760 3.408281 3.872212 40 H 3.872806 3.408449 2.157177 1.084014 2.147369 41 H 3.393001 3.871581 3.391926 2.144246 1.083261 42 H 8.614030 9.737318 9.786165 8.720737 7.452281 43 H 8.520511 9.750180 10.036564 9.156308 7.837877 31 32 33 34 35 31 C 0.000000 32 H 15.003071 0.000000 33 H 13.464106 4.167243 0.000000 34 H 9.998285 5.504641 6.090611 0.000000 35 H 9.848022 7.870725 7.006927 4.190934 0.000000 36 H 8.648798 6.863186 4.866415 3.961696 5.179778 37 H 6.620807 9.745334 9.773412 5.001587 7.561627 38 H 4.582618 11.781178 11.259977 6.899620 8.590274 39 H 2.675771 14.044098 13.151420 9.017451 9.916034 40 H 2.676403 13.171629 11.227838 8.439454 7.751158 41 H 4.595484 10.703120 8.921592 6.097006 5.939951 42 H 11.095339 5.195609 2.573533 4.786198 6.273304 43 H 11.401950 4.811738 3.526246 4.753466 7.326704 36 37 38 39 40 36 H 0.000000 37 H 5.552697 0.000000 38 H 6.592305 2.278927 0.000000 39 H 8.315757 4.704734 2.453483 0.000000 40 H 6.594660 6.320723 4.956801 4.303655 0.000000 41 H 4.199179 4.776354 4.296546 4.955442 2.475002 42 H 2.490780 7.490146 8.823964 10.690872 9.001858 43 H 3.228061 6.970270 8.519824 10.599789 9.615994 41 42 43 41 H 0.000000 42 H 6.661642 0.000000 43 H 7.241417 1.775611 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3261092 0.0643834 0.0619607 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0216995367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9875471783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.001779 0.001870 -0.001251 Rot= 1.000000 -0.000044 0.000021 0.000091 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3024 2939. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2297 1923. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498224 A.U. after 9 cycles NFock= 9 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 -0.000033529 0.000034681 -0.000077388 2 9 -0.000085090 -0.000033129 -0.000001706 3 9 -0.000083355 0.000023628 0.000012453 4 8 0.000012257 0.000153841 0.000142220 5 1 0.000032205 -0.000050641 -0.000129908 6 7 -0.000088094 -0.000048001 0.000005976 7 7 0.000027171 0.000015896 0.000030498 8 7 0.000095626 -0.000062074 0.000060466 9 7 -0.000053060 -0.000043245 0.000029659 10 7 0.000025051 -0.000049723 -0.000073573 11 6 0.000058645 0.000091519 -0.000051593 12 6 -0.000020434 -0.000059674 0.000020954 13 6 -0.000183080 0.000042023 -0.000019434 14 6 0.000084136 -0.000207885 -0.000042183 15 6 -0.000039362 0.000156103 0.000078677 16 6 -0.000073593 -0.000077179 -0.000033154 17 6 0.000189819 0.000090894 0.000058000 18 6 0.000014931 -0.000075570 -0.000068303 19 6 -0.000074800 0.000049480 0.000088463 20 6 0.000109577 -0.000019701 -0.000051329 21 6 -0.000079664 -0.000002360 -0.000034676 22 6 0.000031585 -0.000110687 0.000072720 23 6 0.000081288 0.000048319 0.000008846 24 6 0.000008419 0.000078137 -0.000029638 25 6 0.000003807 0.000044204 0.000011399 26 6 0.000022779 0.000084580 -0.000030612 27 6 0.000035292 0.000090884 -0.000047750 28 6 0.000001247 -0.000036991 -0.000010527 29 6 -0.000036966 -0.000097090 0.000052402 30 6 -0.000005304 -0.000111332 -0.000040090 31 6 -0.000048021 0.000092752 0.000137217 32 1 0.000002123 -0.000001781 -0.000034844 33 1 0.000014264 0.000027573 -0.000026958 34 1 -0.000011837 -0.000011651 -0.000009267 35 1 0.000001326 0.000024202 -0.000015101 36 1 0.000001273 0.000042799 0.000026753 37 1 -0.000004655 -0.000028616 0.000000326 38 1 0.000005372 -0.000042251 -0.000017330 39 1 -0.000011680 0.000003626 0.000033154 40 1 -0.000007247 0.000013573 0.000019372 41 1 0.000014587 0.000000340 -0.000035355 42 1 0.000010257 0.000017909 -0.000005391 43 1 0.000056732 -0.000057384 -0.000003444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207885 RMS 0.000063203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141164 RMS 0.000034465 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.55D-06 DEPred=-2.12D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3404D-02 Trust test= 1.20D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00462 0.01039 0.01090 0.01120 Eigenvalues --- 0.01452 0.01514 0.01568 0.01631 0.01787 Eigenvalues --- 0.01800 0.01825 0.01854 0.01925 0.02078 Eigenvalues --- 0.02099 0.02111 0.02140 0.02154 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02216 0.02217 Eigenvalues --- 0.02292 0.02346 0.02385 0.02438 0.02497 Eigenvalues --- 0.02518 0.02561 0.02668 0.02886 0.02972 Eigenvalues --- 0.03700 0.04668 0.05306 0.05686 0.06572 Eigenvalues --- 0.07156 0.08770 0.09183 0.10900 0.12231 Eigenvalues --- 0.12821 0.15694 0.15876 0.15983 0.15999 Eigenvalues --- 0.15999 0.16001 0.16007 0.16026 0.16291 Eigenvalues --- 0.16535 0.17638 0.17938 0.20455 0.20930 Eigenvalues --- 0.22016 0.22742 0.22958 0.23226 0.23374 Eigenvalues --- 0.23875 0.24133 0.24330 0.24445 0.24692 Eigenvalues --- 0.24858 0.24999 0.25001 0.25728 0.26341 Eigenvalues --- 0.28746 0.30299 0.30397 0.31048 0.31435 Eigenvalues --- 0.33038 0.33426 0.34198 0.34634 0.34996 Eigenvalues --- 0.35063 0.35102 0.35212 0.35321 0.35374 Eigenvalues --- 0.35405 0.35433 0.35587 0.35698 0.35777 Eigenvalues --- 0.35924 0.35973 0.36519 0.39226 0.40364 Eigenvalues --- 0.41932 0.42551 0.43541 0.45814 0.46519 Eigenvalues --- 0.46673 0.47287 0.47981 0.48915 0.49424 Eigenvalues --- 0.50782 0.50939 0.52102 0.52500 0.54321 Eigenvalues --- 0.54981 0.56544 0.58000 0.59414 0.60738 Eigenvalues --- 0.62710 0.66181 1.29618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.65637497D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14852 0.29239 0.06035 -0.95563 0.21087 RFO-DIIS coefs: 0.40052 -0.13711 0.00874 0.02271 -0.05137 Iteration 1 RMS(Cart)= 0.00136733 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29260 -0.00006 -0.00001 -0.00011 -0.00012 3.29248 R2 3.23913 0.00004 -0.00017 0.00018 0.00001 3.23914 R3 2.53811 0.00009 0.00053 -0.00024 0.00029 2.53841 R4 2.55209 -0.00007 -0.00047 0.00025 -0.00022 2.55187 R5 1.84787 0.00014 -0.00032 0.00038 0.00006 1.84793 R6 2.59913 -0.00011 -0.00003 -0.00016 -0.00019 2.59894 R7 2.56096 -0.00011 0.00022 -0.00027 -0.00005 2.56092 R8 2.50056 0.00000 0.00047 -0.00033 0.00015 2.50070 R9 2.55977 -0.00000 -0.00033 0.00023 -0.00010 2.55967 R10 2.49601 0.00006 -0.00003 0.00009 0.00006 2.49607 R11 2.53243 0.00000 -0.00040 0.00028 -0.00011 2.53232 R12 2.74579 -0.00000 0.00014 -0.00014 0.00000 2.74580 R13 2.45983 -0.00002 0.00018 -0.00014 0.00004 2.45987 R14 2.60253 -0.00012 -0.00008 -0.00007 -0.00015 2.60238 R15 2.19211 -0.00009 0.00006 -0.00009 -0.00002 2.19209 R16 2.04129 0.00003 -0.00002 0.00005 0.00003 2.04132 R17 2.04002 0.00002 -0.00004 0.00005 0.00001 2.04003 R18 2.86850 -0.00003 -0.00023 0.00003 -0.00020 2.86830 R19 2.05231 0.00002 -0.00004 0.00006 0.00001 2.05232 R20 2.06488 0.00007 -0.00001 0.00012 0.00011 2.06498 R21 2.98037 0.00011 0.00100 -0.00005 0.00095 2.98131 R22 2.77220 0.00005 -0.00009 0.00010 0.00001 2.77221 R23 2.78961 0.00004 -0.00020 0.00010 -0.00010 2.78952 R24 2.77259 0.00004 -0.00006 0.00003 -0.00003 2.77256 R25 2.99880 -0.00002 -0.00054 0.00011 -0.00043 2.99837 R26 2.54562 -0.00004 -0.00015 0.00009 -0.00006 2.54556 R27 2.04478 0.00001 0.00001 0.00001 0.00002 2.04479 R28 2.73275 -0.00005 -0.00009 -0.00011 -0.00020 2.73255 R29 2.55846 -0.00005 0.00024 -0.00013 0.00011 2.55856 R30 2.05753 0.00001 -0.00010 0.00009 -0.00001 2.05752 R31 2.53042 0.00004 0.00029 -0.00011 0.00018 2.53060 R32 2.79178 -0.00001 0.00001 0.00001 0.00003 2.79181 R33 2.05046 0.00004 0.00001 0.00006 0.00007 2.05054 R34 2.58418 0.00001 0.00001 0.00001 0.00002 2.58419 R35 2.04102 0.00002 -0.00005 0.00007 0.00002 2.04104 R36 2.78910 0.00000 0.00006 -0.00004 0.00002 2.78913 R37 2.64691 -0.00005 0.00001 -0.00006 -0.00005 2.64686 R38 2.64598 -0.00010 -0.00024 0.00005 -0.00019 2.64579 R39 2.61814 0.00005 0.00022 -0.00012 0.00010 2.61824 R40 2.04881 0.00004 -0.00007 0.00011 0.00004 2.04886 R41 2.64543 -0.00007 -0.00015 0.00003 -0.00012 2.64531 R42 2.04823 0.00003 -0.00008 0.00010 0.00002 2.04824 R43 2.64421 -0.00006 -0.00004 -0.00003 -0.00008 2.64413 R44 2.71192 0.00008 0.00010 0.00004 0.00014 2.71206 R45 2.61906 0.00007 0.00023 -0.00009 0.00014 2.61921 R46 2.04849 0.00002 -0.00012 0.00011 -0.00001 2.04848 R47 2.04707 0.00003 0.00003 0.00003 0.00005 2.04712 A1 1.55438 -0.00006 -0.00014 0.00001 -0.00013 1.55425 A2 1.86564 0.00003 0.00019 0.00013 0.00032 1.86596 A3 1.79420 0.00001 -0.00059 0.00038 -0.00020 1.79400 A4 1.79376 0.00002 -0.00021 0.00012 -0.00009 1.79367 A5 1.91053 -0.00005 0.00024 -0.00020 0.00004 1.91057 A6 2.09546 0.00004 -0.00003 -0.00001 -0.00004 2.09542 A7 2.27698 0.00000 -0.00024 0.00021 -0.00003 2.27696 A8 1.94924 0.00002 -0.00013 0.00011 -0.00001 1.94922 A9 2.00022 -0.00001 0.00037 -0.00021 0.00015 2.00038 A10 2.15917 -0.00002 -0.00024 0.00005 -0.00018 2.15899 A11 2.12379 0.00003 -0.00013 0.00016 0.00003 2.12382 A12 1.92604 0.00003 0.00018 -0.00009 0.00010 1.92613 A13 2.21327 -0.00005 -0.00001 -0.00015 -0.00017 2.21311 A14 2.14388 0.00002 -0.00016 0.00024 0.00007 2.14395 A15 1.92390 0.00008 0.00032 -0.00015 0.00017 1.92407 A16 1.89036 -0.00002 0.00003 -0.00002 0.00001 1.89037 A17 1.90588 -0.00006 -0.00024 -0.00002 -0.00026 1.90562 A18 1.96281 -0.00003 -0.00001 0.00002 0.00001 1.96282 A19 1.87492 0.00001 0.00018 -0.00005 0.00014 1.87506 A20 1.90538 0.00001 -0.00030 0.00022 -0.00008 1.90530 A21 1.97541 -0.00003 0.00031 -0.00024 0.00007 1.97548 A22 2.00393 0.00002 -0.00001 -0.00007 -0.00008 2.00386 A23 2.00858 0.00002 -0.00026 0.00025 -0.00001 2.00857 A24 2.11398 0.00002 -0.00028 0.00019 -0.00009 2.11389 A25 2.11303 0.00002 0.00033 -0.00001 0.00032 2.11335 A26 2.02403 -0.00004 -0.00016 -0.00026 -0.00042 2.02360 A27 2.16519 0.00004 -0.00037 0.00023 -0.00014 2.16505 A28 1.95379 0.00001 -0.00009 0.00016 0.00008 1.95387 A29 2.07545 -0.00001 0.00061 -0.00015 0.00047 2.07591 A30 2.09369 -0.00000 0.00018 -0.00012 0.00006 2.09375 A31 2.09809 -0.00005 0.00011 -0.00019 -0.00009 2.09800 A32 2.08319 0.00004 -0.00001 0.00014 0.00014 2.08333 A33 2.10178 0.00001 -0.00009 0.00004 -0.00005 2.10174 A34 2.10742 -0.00004 -0.00045 0.00015 -0.00029 2.10713 A35 2.07559 -0.00002 0.00018 -0.00019 -0.00001 2.07558 A36 2.08400 0.00006 0.00025 0.00002 0.00027 2.08427 A37 2.04464 0.00002 -0.00003 0.00017 0.00014 2.04478 A38 2.05985 0.00001 0.00022 -0.00013 0.00010 2.05994 A39 2.16540 -0.00003 -0.00022 -0.00003 -0.00026 2.16514 A40 2.11529 -0.00001 -0.00026 0.00002 -0.00024 2.11505 A41 2.05776 0.00006 -0.00012 0.00012 0.00000 2.05776 A42 2.11037 -0.00005 -0.00017 0.00001 -0.00016 2.11021 A43 2.11092 -0.00002 0.00033 -0.00012 0.00021 2.11113 A44 2.19279 -0.00002 0.00017 -0.00001 0.00016 2.19295 A45 2.02662 0.00003 -0.00036 0.00024 -0.00012 2.02650 A46 2.12785 -0.00000 0.00015 0.00003 0.00019 2.12804 A47 1.92633 -0.00001 -0.00044 0.00012 -0.00032 1.92600 A48 1.94774 -0.00002 0.00005 -0.00021 -0.00016 1.94758 A49 1.99224 0.00004 0.00013 -0.00001 0.00011 1.99236 A50 2.19478 0.00004 0.00002 0.00010 0.00012 2.19490 A51 2.09603 -0.00008 -0.00014 -0.00008 -0.00022 2.09581 A52 1.93165 0.00003 0.00020 -0.00007 0.00012 1.93177 A53 2.10248 -0.00003 -0.00048 0.00022 -0.00025 2.10222 A54 2.24900 -0.00000 0.00028 -0.00016 0.00013 2.24913 A55 1.99722 -0.00004 -0.00006 -0.00003 -0.00009 1.99713 A56 2.07843 -0.00002 0.00002 -0.00006 -0.00004 2.07839 A57 2.20749 0.00006 0.00004 0.00009 0.00013 2.20762 A58 2.11792 0.00005 0.00005 0.00006 0.00010 2.11803 A59 2.08803 -0.00002 0.00002 -0.00005 -0.00003 2.08800 A60 2.07724 -0.00003 -0.00007 -0.00001 -0.00008 2.07716 A61 2.10738 0.00002 0.00002 0.00002 0.00004 2.10742 A62 2.10276 -0.00002 0.00008 -0.00011 -0.00003 2.10273 A63 2.07298 0.00000 -0.00009 0.00009 -0.00001 2.07297 A64 2.08837 0.00003 -0.00006 0.00011 0.00005 2.08842 A65 2.09884 0.00001 -0.00010 0.00011 0.00001 2.09885 A66 2.09596 -0.00004 0.00015 -0.00021 -0.00006 2.09590 A67 2.09751 -0.00007 0.00012 -0.00022 -0.00010 2.09741 A68 2.09223 0.00004 -0.00001 0.00008 0.00007 2.09230 A69 2.09345 0.00003 -0.00011 0.00013 0.00002 2.09347 A70 2.08807 0.00004 -0.00017 0.00021 0.00004 2.08811 A71 2.09577 -0.00004 0.00021 -0.00024 -0.00003 2.09574 A72 2.09935 -0.00000 -0.00004 0.00003 -0.00001 2.09933 A73 2.10777 0.00000 0.00015 -0.00011 0.00004 2.10781 A74 2.08020 -0.00002 0.00008 -0.00011 -0.00002 2.08018 A75 2.09522 0.00002 -0.00024 0.00022 -0.00002 2.09520 A76 3.14193 -0.00003 0.00030 -0.00020 0.00011 3.14204 A77 3.14125 0.00001 0.00023 -0.00005 0.00018 3.14143 D1 0.00701 -0.00003 -0.00012 -0.00037 -0.00049 0.00652 D2 3.13145 -0.00001 0.00019 -0.00003 0.00016 3.13161 D3 -0.00803 0.00003 0.00014 0.00037 0.00051 -0.00752 D4 3.12278 0.00001 0.00024 -0.00006 0.00018 3.12296 D5 -0.85300 0.00001 0.00134 0.00028 0.00162 -0.85138 D6 1.67486 0.00003 0.00127 0.00018 0.00145 1.67631 D7 2.89748 -0.00001 0.00068 0.00028 0.00096 2.89844 D8 -0.00796 0.00002 -0.00004 0.00028 0.00024 -0.00772 D9 3.13441 0.00001 -0.00007 0.00016 0.00009 3.13450 D10 0.00679 -0.00002 0.00022 -0.00039 -0.00017 0.00662 D11 -3.13301 0.00001 -0.00041 0.00044 0.00003 -3.13299 D12 -0.00112 -0.00001 0.00029 -0.00020 0.00009 -0.00103 D13 3.12092 -0.00002 -0.00099 -0.00037 -0.00136 3.11957 D14 0.00574 -0.00000 -0.00015 -0.00005 -0.00021 0.00553 D15 -3.13662 0.00000 -0.00012 0.00006 -0.00006 -3.13668 D16 -0.00380 0.00002 -0.00034 0.00039 0.00005 -0.00375 D17 3.13608 -0.00000 0.00027 -0.00040 -0.00013 3.13595 D18 -3.12315 0.00003 0.00111 0.00059 0.00170 -3.12146 D19 0.01673 0.00001 0.00171 -0.00020 0.00151 0.01825 D20 -0.83683 -0.00001 -0.00165 0.00001 -0.00165 -0.83848 D21 -2.99099 -0.00001 -0.00187 0.00009 -0.00178 -2.99277 D22 1.21905 0.00002 -0.00139 -0.00015 -0.00154 1.21751 D23 2.28053 -0.00003 -0.00323 -0.00021 -0.00344 2.27710 D24 0.12637 -0.00003 -0.00345 -0.00012 -0.00357 0.12280 D25 -1.94677 -0.00000 -0.00297 -0.00036 -0.00333 -1.95010 D26 -0.00389 0.00002 0.00006 0.00026 0.00032 -0.00357 D27 -3.12939 0.00000 -0.00023 -0.00006 -0.00029 -3.12968 D28 -0.00257 0.00001 0.00005 0.00004 0.00009 -0.00248 D29 -3.13484 0.00000 0.00029 -0.00014 0.00016 -3.13469 D30 1.17936 -0.00001 -0.00076 -0.00009 -0.00086 1.17850 D31 -1.30538 -0.00003 -0.00081 0.00013 -0.00068 -1.30607 D32 -2.61171 0.00000 -0.00029 -0.00000 -0.00029 -2.61199 D33 -2.99243 0.00000 -0.00051 -0.00021 -0.00072 -2.99315 D34 0.80602 -0.00002 -0.00056 0.00001 -0.00055 0.80547 D35 -0.50030 0.00001 -0.00003 -0.00012 -0.00015 -0.50045 D36 -0.89552 0.00000 -0.00076 0.00004 -0.00072 -0.89624 D37 2.90293 -0.00002 -0.00081 0.00026 -0.00055 2.90238 D38 1.59660 0.00002 -0.00029 0.00013 -0.00015 1.59645 D39 -0.03106 -0.00002 -0.00128 0.00036 -0.00091 -0.03198 D40 -2.58264 -0.00003 -0.00007 0.00007 -0.00000 -2.58264 D41 2.44378 -0.00001 -0.00112 0.00008 -0.00104 2.44274 D42 -0.10779 -0.00002 0.00008 -0.00021 -0.00013 -0.10792 D43 0.08012 0.00002 0.00050 0.00018 0.00068 0.08080 D44 2.67816 0.00000 0.00020 0.00016 0.00036 2.67852 D45 -2.40059 0.00003 -0.00019 0.00026 0.00007 -2.40051 D46 0.19746 0.00000 -0.00049 0.00024 -0.00025 0.19721 D47 -2.87457 -0.00001 0.00163 -0.00015 0.00149 -2.87308 D48 0.28387 -0.00001 0.00090 0.00020 0.00110 0.28496 D49 -0.25307 0.00001 0.00048 0.00016 0.00064 -0.25243 D50 2.90537 0.00000 -0.00025 0.00050 0.00025 2.90562 D51 2.31062 0.00000 0.00166 -0.00004 0.00162 2.31224 D52 -0.81413 0.00000 0.00093 0.00030 0.00123 -0.81290 D53 0.01911 -0.00001 -0.00211 0.00007 -0.00204 0.01707 D54 3.06394 -0.00001 -0.00165 0.00022 -0.00142 3.06252 D55 -2.55291 -0.00000 -0.00093 -0.00009 -0.00102 -2.55393 D56 0.49192 0.00000 -0.00046 0.00006 -0.00040 0.49152 D57 1.17335 0.00000 -0.00229 0.00012 -0.00216 1.17119 D58 -2.06500 0.00001 -0.00182 0.00028 -0.00155 -2.06655 D59 -0.23534 -0.00004 -0.00102 -0.00019 -0.00120 -0.23654 D60 -2.57295 0.00000 -0.00073 -0.00002 -0.00075 -2.57370 D61 2.28157 -0.00004 0.00019 -0.00031 -0.00012 2.28145 D62 -0.05604 -0.00000 0.00048 -0.00015 0.00033 -0.05570 D63 3.12873 0.00001 0.00001 0.00005 0.00006 3.12878 D64 -0.20720 -0.00000 -0.00008 -0.00008 -0.00017 -0.20736 D65 -0.02989 0.00001 0.00075 -0.00029 0.00045 -0.02944 D66 2.91737 -0.00000 0.00066 -0.00043 0.00023 2.91760 D67 -2.84909 -0.00002 -0.00053 -0.00029 -0.00082 -2.84991 D68 0.45979 -0.00001 -0.00031 -0.00034 -0.00065 0.45914 D69 0.48328 -0.00001 -0.00037 -0.00020 -0.00057 0.48271 D70 -2.49103 0.00000 -0.00015 -0.00025 -0.00040 -2.49143 D71 -0.25121 0.00004 0.00041 0.00045 0.00085 -0.25036 D72 2.71199 0.00003 0.00022 0.00049 0.00071 2.71271 D73 2.79646 -0.00001 0.00053 -0.00020 0.00032 2.79679 D74 -0.24544 -0.00003 0.00004 -0.00037 -0.00032 -0.24577 D75 -0.04623 -0.00003 -0.00049 -0.00042 -0.00090 -0.04713 D76 3.07727 -0.00001 -0.00016 -0.00006 -0.00022 3.07706 D77 1.28931 0.00001 0.00040 -0.00049 -0.00008 1.28923 D78 -1.87038 0.00003 0.00074 -0.00013 0.00061 -1.86977 D79 -2.66487 -0.00002 -0.00008 -0.00052 -0.00060 -2.66547 D80 0.45863 -0.00000 0.00025 -0.00016 0.00009 0.45872 D81 0.00780 -0.00003 -0.00014 -0.00031 -0.00045 0.00735 D82 3.13927 -0.00003 -0.00040 -0.00013 -0.00053 3.13874 D83 -3.12186 -0.00000 -0.00024 0.00016 -0.00008 -3.12194 D84 0.00961 0.00000 -0.00051 0.00035 -0.00016 0.00945 D85 -2.95215 0.00000 0.00026 -0.00002 0.00024 -2.95191 D86 0.18995 0.00000 0.00025 0.00002 0.00026 0.19021 D87 0.20000 -0.00000 0.00054 -0.00022 0.00032 0.20032 D88 -2.94109 -0.00000 0.00052 -0.00018 0.00034 -2.94075 D89 -3.13206 0.00000 -0.00002 0.00004 0.00002 -3.13204 D90 0.02171 0.00000 -0.00010 0.00013 0.00003 0.02174 D91 0.00903 0.00000 -0.00000 0.00000 -0.00000 0.00902 D92 -3.12039 0.00000 -0.00008 0.00009 0.00001 -3.12038 D93 3.13407 -0.00000 0.00002 -0.00005 -0.00002 3.13405 D94 -0.00630 -0.00000 0.00015 -0.00015 0.00001 -0.00629 D95 -0.00702 -0.00000 0.00001 -0.00001 -0.00000 -0.00703 D96 3.13579 -0.00000 0.00013 -0.00011 0.00003 3.13581 D97 -0.00486 0.00000 -0.00003 0.00003 0.00000 -0.00486 D98 -3.14022 0.00000 -0.00001 0.00001 0.00000 -3.14022 D99 3.12476 -0.00000 0.00005 -0.00006 -0.00001 3.12475 D100 -0.01060 -0.00000 0.00007 -0.00008 -0.00001 -0.01061 D101 -0.00142 -0.00000 0.00006 -0.00005 0.00001 -0.00141 D102 -3.13985 -0.00000 0.00010 -0.00007 0.00003 -3.13982 D103 3.13395 -0.00000 0.00004 -0.00003 0.00001 3.13396 D104 -0.00448 -0.00000 0.00008 -0.00006 0.00003 -0.00445 D105 0.00339 0.00000 -0.00006 0.00005 -0.00001 0.00338 D106 -3.13999 0.00000 -0.00003 0.00001 -0.00001 -3.14001 D107 -3.14137 0.00000 -0.00010 0.00007 -0.00003 -3.14140 D108 -0.00157 -0.00000 -0.00007 0.00004 -0.00003 -0.00160 D109 0.00089 0.00000 0.00002 -0.00001 0.00001 0.00090 D110 3.14126 -0.00000 -0.00011 0.00009 -0.00002 3.14124 D111 -3.13891 0.00000 -0.00001 0.00002 0.00001 -3.13890 D112 0.00146 0.00000 -0.00014 0.00012 -0.00002 0.00144 Item Value Threshold Converged? Maximum Force 0.000141 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.009354 0.000006 NO RMS Displacement 0.001368 0.000004 NO Predicted change in Energy=-7.356088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733664 5.238569 7.316615 2 9 0 -1.080702 8.018114 3.891691 3 9 0 3.945125 9.706841 4.069413 4 8 0 3.113432 5.631987 4.849433 5 1 0 3.278186 5.419361 3.909275 6 7 0 5.205450 7.488207 0.925744 7 7 0 4.341728 6.053261 2.431444 8 7 0 4.954835 7.084632 3.060006 9 7 0 2.068586 7.504370 8.474237 10 7 0 -0.547598 9.413158 15.370324 11 6 0 4.516291 6.344061 1.154871 12 6 0 5.458917 7.927269 2.148094 13 6 0 4.961110 7.152166 4.511435 14 6 0 3.563560 6.915304 5.054197 15 6 0 2.451583 8.030262 4.957573 16 6 0 1.093277 7.560242 4.621267 17 6 0 0.154356 8.436273 4.214398 18 6 0 0.398166 9.854700 4.354212 19 6 0 1.688239 10.265054 4.332823 20 6 0 2.695395 9.393870 4.474117 21 6 0 3.122557 7.536411 6.307913 22 6 0 2.341503 6.870517 7.370520 23 6 0 1.072090 5.463551 8.881790 24 6 0 1.348419 6.719445 9.346996 25 6 0 0.942822 7.281692 10.649982 26 6 0 0.411324 6.470109 11.660276 27 6 0 0.024204 7.013038 12.874777 28 6 0 0.171011 8.387233 13.097454 29 6 0 0.707499 9.208041 12.099327 30 6 0 1.088982 8.653709 10.887614 31 6 0 -0.226392 8.954309 14.354505 32 1 0 4.133250 5.707773 0.370465 33 1 0 5.989572 8.828899 2.414305 34 1 0 0.855999 6.509108 4.719587 35 1 0 -0.440390 10.493529 4.626584 36 1 0 3.769628 8.308055 6.712021 37 1 0 0.515294 4.671042 9.359773 38 1 0 0.305981 5.401690 11.508977 39 1 0 -0.384963 6.377392 13.651526 40 1 0 0.821853 10.271760 12.273973 41 1 0 1.504776 9.283131 10.110145 42 1 0 5.362747 8.117147 4.806364 43 1 0 5.603632 6.360715 4.904955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.232269 0.000000 3 F 5.949818 5.304933 0.000000 4 O 2.854037 4.919515 4.231380 0.000000 5 H 3.745424 5.074813 4.341997 0.977881 0.000000 6 N 7.612976 6.970893 4.048878 4.818446 4.110466 7 N 5.597376 5.949430 4.023542 2.744605 1.927936 8 N 5.648240 6.163667 2.985699 2.950083 2.511083 9 N 2.566343 5.584056 5.270175 4.211499 5.162293 10 N 9.353800 11.575378 12.164761 11.763909 12.725670 11 C 6.850709 6.451276 4.486544 4.015576 3.158278 12 C 6.915217 6.768677 3.024882 4.250511 3.761243 13 C 4.684794 6.134936 2.784596 2.416423 2.489466 14 C 3.358346 4.912919 2.984639 1.375298 1.905290 15 C 3.724787 3.689619 2.414624 2.490273 2.932406 16 C 3.614576 2.338399 3.611851 2.802008 3.140721 17 C 4.726868 1.343266 4.000661 4.125945 4.353524 18 C 5.645179 2.402919 3.561444 5.044721 5.307044 19 C 5.845565 3.593100 2.339769 4.874768 5.117428 20 C 5.125549 4.060890 1.350393 3.803601 4.056528 21 C 2.868202 4.872120 3.224634 2.398766 3.203059 22 C 1.742305 5.013054 4.638280 2.913024 3.868261 23 C 1.714080 6.005114 7.029851 4.522759 5.440103 24 C 2.542411 6.111262 6.596991 4.952363 5.914645 25 C 3.988874 7.093057 7.628830 6.409324 7.372878 26 C 4.704536 8.060606 8.976935 7.375053 8.330725 27 C 6.079815 9.106417 10.008227 8.709579 9.669975 28 C 6.765653 9.297801 9.873744 9.180363 10.143245 29 C 6.299528 8.484037 8.672401 8.434313 9.382936 30 C 4.983054 7.352173 7.466894 7.049030 7.996926 31 C 8.196367 10.539296 11.124341 10.608423 11.570685 32 H 7.363910 6.702388 5.450702 4.594228 3.652054 33 H 7.418616 7.268343 2.773072 4.941890 4.605595 34 H 3.021444 2.591008 4.493431 2.425326 2.776895 35 H 6.291056 2.660403 4.490217 6.026101 6.331629 36 H 3.732617 5.618187 2.995125 3.325833 4.054806 37 H 2.445610 6.606816 8.069133 5.293100 6.156418 38 H 4.431792 8.172613 9.334066 7.230791 8.160256 39 H 6.776178 9.921209 11.029586 9.501118 10.452173 40 H 7.123188 8.886016 8.797088 9.050006 9.977350 41 H 4.920842 6.852308 6.528803 6.602554 7.518277 42 H 5.268569 6.508799 2.253858 3.352207 3.525367 43 H 4.695952 6.960890 3.826922 2.595230 2.699115 6 7 8 9 10 6 N 0.000000 7 N 2.252158 0.000000 8 N 2.186494 1.354517 0.000000 9 N 8.174346 6.617269 6.149838 0.000000 10 N 15.666809 14.234081 13.683667 7.618656 0.000000 11 C 1.355179 1.320861 2.090528 7.804530 15.399398 12 C 1.323314 2.200069 1.340044 7.189803 14.598406 13 C 3.609682 2.432610 1.453013 4.918795 12.384403 14 C 4.479749 2.868362 2.437441 3.778706 11.382591 15 C 4.912560 3.723239 3.280434 3.576336 10.923959 16 C 5.529199 4.197470 4.192299 3.974887 11.030322 17 C 6.101444 5.137291 5.118999 4.762242 11.220594 18 C 6.361183 5.805140 5.487393 5.028813 11.065449 19 C 5.629373 5.328738 4.733476 4.991728 11.293854 20 C 4.745827 4.247658 3.526665 4.468117 11.368585 21 C 5.771352 4.325867 3.756361 2.409324 9.955879 22 C 7.079469 5.391038 5.045383 1.301708 8.877432 23 C 9.191440 7.255705 7.183090 2.307389 7.766844 24 C 9.294362 7.564956 7.257123 1.377118 6.865236 25 C 10.619484 8.978083 8.587364 2.459837 5.389446 26 C 11.800438 10.039581 9.746064 3.737252 4.831721 27 C 13.032670 11.341314 10.983896 4.877054 3.509315 28 C 13.202437 11.687860 11.195182 5.074877 2.595161 29 C 12.167101 10.799455 10.210684 4.230406 3.509525 30 C 10.841704 9.426002 8.870077 2.846927 4.832168 31 C 14.559738 13.093631 12.566086 6.476634 1.160002 32 H 2.151254 2.100109 3.131194 8.553463 16.144225 33 H 2.151306 3.227979 2.128398 7.338344 14.523581 34 H 5.854025 4.194485 4.459361 4.069190 11.128423 35 H 7.389430 6.885003 6.571392 5.480371 10.798456 36 H 6.017868 4.871831 4.029726 2.577762 9.737860 37 H 10.053200 8.034543 8.076014 3.350318 7.729432 38 H 11.847496 9.955572 9.789241 4.091171 5.632981 39 H 13.943893 12.179364 11.882505 5.839032 3.492362 40 H 12.479839 11.272118 10.589453 4.863207 3.492848 41 H 10.063298 8.800160 8.151121 2.481546 5.647888 42 H 3.934402 3.307923 2.069359 4.967926 12.174116 43 H 4.154986 2.793776 2.085385 5.152113 12.517148 11 12 13 14 15 11 C 0.000000 12 C 2.093223 0.000000 13 C 3.481008 2.536528 0.000000 14 C 4.054474 3.614124 1.517841 0.000000 15 C 4.644010 4.116775 2.695888 1.577643 0.000000 16 C 5.021157 5.030915 3.890851 2.589530 1.476149 17 C 5.724031 5.715511 4.984179 3.826392 2.448347 18 C 6.286439 5.847490 5.305550 4.376042 2.812319 19 C 5.785451 4.945330 4.520360 3.906153 2.442806 20 C 4.861522 3.898507 3.187491 2.689516 1.467175 21 C 5.469738 4.787007 2.599087 1.466990 1.586668 22 C 6.606145 6.173227 3.887935 2.619309 2.679448 23 C 8.505475 8.405761 6.088998 4.792230 4.887790 24 C 8.791316 8.377303 6.051564 4.834597 4.711926 25 C 10.188521 9.648522 7.337927 6.189936 5.936349 26 C 11.279635 10.866605 8.501275 7.333148 7.177950 27 C 12.569112 12.059587 9.712769 8.584757 8.343203 28 C 12.871725 12.168073 9.909095 8.852680 8.460857 29 C 11.936934 11.101504 8.938453 7.940251 7.445378 30 C 10.573893 9.798125 7.609446 6.570718 6.116433 31 C 14.266631 13.504592 11.271376 10.247780 9.814670 32 H 1.080221 3.137439 4.463100 4.870321 5.409576 33 H 3.151373 1.079537 2.875260 4.064039 4.429830 34 H 5.111964 5.459909 4.160383 2.758232 2.217303 35 H 7.337544 6.894231 6.352493 5.386850 3.813233 36 H 5.941102 4.881406 2.756499 2.174994 2.211900 37 H 9.280484 9.330098 7.030479 5.732941 5.866254 38 H 11.217053 10.979864 8.584869 7.386949 7.377933 39 H 13.423479 12.995460 10.617063 9.475982 9.293158 40 H 12.357593 11.381231 9.333933 8.420683 7.823685 41 H 9.894659 8.992655 6.916127 5.950445 5.386569 42 H 4.146531 2.666777 1.086040 2.177826 2.916383 43 H 3.904576 3.174164 1.092743 2.119372 3.567291 16 17 18 19 20 16 C 0.000000 17 C 1.347051 0.000000 18 C 2.412268 1.446003 0.000000 19 C 2.784455 2.389824 1.353934 0.000000 20 C 2.439391 2.727879 2.346060 1.339137 0.000000 21 C 2.638811 3.742028 4.075993 3.661112 2.644888 22 C 3.097125 4.146843 4.666907 4.601873 3.857682 23 C 4.748539 5.609266 6.343132 6.642828 6.124550 24 C 4.806719 5.542278 5.971658 6.150508 5.719427 25 C 6.037022 6.585702 6.823030 7.025851 6.758263 26 C 7.155494 7.705383 8.051968 8.350070 8.087412 27 C 8.340430 8.777511 8.989711 9.290295 9.130975 28 C 8.566226 8.883206 8.868446 9.091036 9.041448 29 C 7.667167 7.941895 7.778217 7.899222 7.882265 30 C 6.361037 6.741855 6.678694 6.776491 6.652920 31 C 9.920729 10.160467 10.060150 10.286786 10.312716 32 H 5.544582 6.168641 6.856974 6.515149 5.700412 33 H 5.518503 6.119169 6.006607 4.923892 3.926018 34 H 1.082058 2.112223 3.396482 3.866438 3.430086 35 H 3.310036 2.180807 1.088791 2.160916 3.326505 36 H 3.477547 4.395992 4.395239 3.717877 2.709463 37 H 5.579873 6.386088 7.206918 7.611767 7.136356 38 H 7.260835 7.902060 8.427838 8.778390 8.434219 39 H 9.226587 9.674153 9.957158 10.307778 10.139654 40 H 8.123418 8.292847 7.942044 7.988274 8.069610 41 H 5.767622 6.107424 5.889146 5.863043 5.761480 42 H 4.309615 5.251628 5.279261 4.282494 2.975765 43 H 4.675750 5.871917 6.293498 5.558911 4.224156 21 22 23 24 25 21 C 0.000000 22 C 1.477361 0.000000 23 C 3.889217 2.423819 0.000000 24 C 3.612620 2.217091 1.367495 0.000000 25 C 4.865151 3.588905 2.539458 1.475942 0.000000 26 C 6.093896 4.721008 3.028160 2.508302 1.400660 27 C 7.279932 5.973862 4.409412 3.779548 2.421930 28 C 7.452073 6.309456 5.208808 4.270099 2.794286 29 C 6.493638 5.522282 4.950421 3.765530 2.422148 30 C 5.133950 4.137454 3.768384 2.486401 1.400094 31 C 8.830262 7.727374 6.619822 5.705243 4.229444 32 H 6.294339 7.318682 9.048370 9.452876 10.877708 33 H 5.005046 6.458153 8.794064 8.605364 9.782122 34 H 2.952189 3.060193 4.296955 4.658286 5.981137 35 H 4.926054 5.328633 6.759812 6.302844 6.964947 36 H 1.085098 2.130652 4.480604 3.915230 4.954976 37 H 4.931735 3.482794 1.080074 2.211383 2.943282 38 H 6.288179 4.840209 2.737309 2.738123 2.162832 39 H 8.220381 6.864970 5.070354 4.653020 3.404414 40 H 6.954800 6.158055 5.889685 4.632862 3.404774 41 H 4.486114 3.745178 4.035500 2.679428 2.147784 42 H 2.758687 4.154143 6.485400 6.219786 7.374388 43 H 3.083226 4.120728 6.095489 6.161757 7.454977 26 27 28 29 30 26 C 0.000000 27 C 1.385513 0.000000 28 C 2.408027 1.399839 0.000000 29 C 2.788683 2.426159 1.399214 0.000000 30 C 2.413365 2.788255 2.407711 1.386024 0.000000 31 C 3.719785 2.453757 1.435159 2.454049 3.720201 32 H 11.911915 13.226707 13.596142 12.710384 11.338277 33 H 11.052996 12.178031 12.172937 11.038284 9.789966 34 H 6.955028 8.212974 8.613084 7.859189 6.534382 35 H 8.147769 8.964505 8.750196 7.668900 6.702568 36 H 6.256315 7.326993 7.330080 6.261763 4.974024 37 H 2.922287 4.252219 5.281937 5.303438 4.304073 38 H 1.084208 2.131021 3.384515 3.872729 3.402176 39 H 2.146566 1.083883 2.157675 3.408132 3.872123 40 H 3.872688 3.408295 2.157118 1.084010 2.147426 41 H 3.392880 3.871512 3.391987 2.144327 1.083289 42 H 8.614258 9.737473 9.786176 8.720591 7.452152 43 H 8.520938 9.750569 10.036791 9.156330 7.837863 31 32 33 34 35 31 C 0.000000 32 H 15.003328 0.000000 33 H 13.461883 4.167090 0.000000 34 H 9.999110 5.504305 6.086816 0.000000 35 H 9.851265 7.869955 7.000684 4.191048 0.000000 36 H 8.648316 6.863601 4.865161 3.961721 5.181659 37 H 6.621466 9.745362 9.772155 5.002588 7.564242 38 H 4.582745 11.781686 11.258864 6.901066 8.593673 39 H 2.675785 14.044544 13.149894 9.018695 9.919437 40 H 2.676398 13.171516 11.224982 8.439636 7.754031 41 H 4.595613 10.702963 8.918838 6.097067 5.942909 42 H 11.095328 5.195570 2.573217 4.785823 6.273429 43 H 11.402188 4.811440 3.527637 4.753567 7.327198 36 37 38 39 40 36 H 0.000000 37 H 5.552399 0.000000 38 H 6.592009 2.279635 0.000000 39 H 8.315336 4.705447 2.453551 0.000000 40 H 6.593999 6.320963 4.956705 4.303505 0.000000 41 H 4.198520 4.776347 4.296443 4.955382 2.475060 42 H 2.491185 7.490459 8.824376 10.691109 9.001515 43 H 3.228187 6.970766 8.520442 10.600285 9.615826 41 42 43 41 H 0.000000 42 H 6.661348 0.000000 43 H 7.241211 1.775612 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260485 0.0643858 0.0619628 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9855829257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9514318529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.001154 0.001066 -0.000666 Rot= 1.000000 -0.000025 0.000013 0.000056 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2661 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3241 241. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498308 A.U. after 8 cycles NFock= 8 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 0.000011987 0.000049978 -0.000037145 2 9 -0.000005921 0.000011618 0.000000332 3 9 0.000001371 0.000034020 -0.000018783 4 8 -0.000001279 0.000125658 0.000136981 5 1 0.000032315 -0.000038881 -0.000109843 6 7 -0.000041906 -0.000080766 0.000130781 7 7 0.000013073 -0.000005542 -0.000031062 8 7 0.000061919 -0.000013052 0.000127839 9 7 -0.000013167 -0.000038359 -0.000014932 10 7 0.000011637 -0.000043047 -0.000054415 11 6 0.000000926 0.000050462 -0.000108638 12 6 -0.000009102 0.000037836 -0.000072017 13 6 -0.000047231 0.000018237 -0.000004378 14 6 -0.000006839 -0.000149050 -0.000021680 15 6 -0.000025941 0.000105078 -0.000011660 16 6 -0.000017588 -0.000080083 -0.000008891 17 6 0.000031759 0.000046210 0.000033308 18 6 0.000036856 -0.000056268 -0.000031969 19 6 -0.000046924 0.000029662 0.000054412 20 6 0.000000117 -0.000029985 0.000000858 21 6 -0.000011906 0.000010768 -0.000028123 22 6 0.000006567 -0.000040614 0.000033160 23 6 0.000014031 0.000007229 0.000018202 24 6 -0.000000261 0.000029836 -0.000012062 25 6 0.000003623 -0.000013105 0.000010225 26 6 0.000000437 0.000053769 0.000013045 27 6 0.000030912 0.000013819 -0.000071175 28 6 -0.000010420 0.000001623 0.000023700 29 6 -0.000010187 -0.000084159 -0.000011350 30 6 -0.000004221 0.000003163 0.000002045 31 6 -0.000015260 0.000067251 0.000074335 32 1 -0.000000141 -0.000007718 -0.000019301 33 1 0.000009527 0.000019282 -0.000014730 34 1 -0.000006435 -0.000003097 0.000000774 35 1 -0.000014717 0.000013095 -0.000017284 36 1 0.000001144 0.000016033 0.000024963 37 1 -0.000008622 -0.000012312 0.000013791 38 1 0.000004789 -0.000029121 -0.000013732 39 1 -0.000008548 -0.000001075 0.000023967 40 1 -0.000004427 0.000017143 0.000014255 41 1 0.000007951 -0.000005129 -0.000016572 42 1 0.000006855 0.000002629 -0.000006025 43 1 0.000023248 -0.000033034 -0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149050 RMS 0.000042329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119351 RMS 0.000022946 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= -8.40D-07 DEPred=-7.36D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.84D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00419 0.01052 0.01090 0.01132 Eigenvalues --- 0.01370 0.01460 0.01538 0.01629 0.01787 Eigenvalues --- 0.01805 0.01825 0.01864 0.01909 0.02062 Eigenvalues --- 0.02099 0.02110 0.02154 0.02155 0.02159 Eigenvalues --- 0.02187 0.02188 0.02213 0.02217 0.02217 Eigenvalues --- 0.02293 0.02378 0.02406 0.02431 0.02482 Eigenvalues --- 0.02519 0.02604 0.02667 0.02889 0.03142 Eigenvalues --- 0.03713 0.04637 0.05279 0.05713 0.06587 Eigenvalues --- 0.07349 0.08609 0.09180 0.10892 0.12158 Eigenvalues --- 0.12851 0.15781 0.15874 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16034 0.16092 Eigenvalues --- 0.16544 0.17671 0.18020 0.20404 0.20904 Eigenvalues --- 0.22017 0.22684 0.22990 0.23076 0.23325 Eigenvalues --- 0.23862 0.24139 0.24206 0.24436 0.24643 Eigenvalues --- 0.24891 0.24993 0.25001 0.25749 0.26207 Eigenvalues --- 0.28611 0.30160 0.30357 0.31110 0.31908 Eigenvalues --- 0.33105 0.33475 0.34202 0.34595 0.35008 Eigenvalues --- 0.35043 0.35106 0.35200 0.35323 0.35379 Eigenvalues --- 0.35401 0.35431 0.35578 0.35707 0.35748 Eigenvalues --- 0.35921 0.35977 0.36543 0.38952 0.40289 Eigenvalues --- 0.41940 0.42551 0.43561 0.45849 0.46368 Eigenvalues --- 0.46680 0.47765 0.48064 0.48431 0.49429 Eigenvalues --- 0.50486 0.51047 0.52208 0.52407 0.54316 Eigenvalues --- 0.55321 0.56040 0.57523 0.59280 0.60527 Eigenvalues --- 0.62805 0.66479 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.52840722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36116 -0.07001 -0.22816 -0.29526 0.23830 RFO-DIIS coefs: 0.10969 -0.14499 0.03600 0.01820 -0.02494 Iteration 1 RMS(Cart)= 0.00113446 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29248 -0.00004 -0.00012 -0.00003 -0.00014 3.29234 R2 3.23914 0.00003 0.00001 0.00006 0.00007 3.23921 R3 2.53841 0.00000 0.00022 -0.00010 0.00012 2.53852 R4 2.55187 0.00002 -0.00013 0.00011 -0.00003 2.55184 R5 1.84793 0.00012 0.00008 0.00008 0.00016 1.84809 R6 2.59894 -0.00009 -0.00017 -0.00009 -0.00026 2.59868 R7 2.56092 -0.00008 -0.00005 -0.00008 -0.00012 2.56079 R8 2.50070 -0.00004 0.00007 -0.00008 -0.00001 2.50069 R9 2.55967 0.00007 -0.00011 0.00016 0.00005 2.55972 R10 2.49607 0.00004 0.00005 0.00001 0.00006 2.49613 R11 2.53232 0.00004 -0.00007 0.00009 0.00002 2.53234 R12 2.74580 -0.00001 -0.00004 -0.00001 -0.00004 2.74575 R13 2.45987 -0.00003 0.00001 -0.00003 -0.00002 2.45985 R14 2.60238 -0.00004 -0.00014 0.00003 -0.00011 2.60227 R15 2.19209 -0.00007 -0.00003 -0.00001 -0.00004 2.19205 R16 2.04132 0.00002 0.00002 0.00001 0.00004 2.04136 R17 2.04003 0.00002 0.00002 0.00000 0.00002 2.04005 R18 2.86830 0.00001 -0.00019 0.00014 -0.00005 2.86826 R19 2.05232 0.00000 0.00003 -0.00004 -0.00001 2.05231 R20 2.06498 0.00004 0.00012 -0.00003 0.00010 2.06508 R21 2.98131 0.00007 0.00089 -0.00000 0.00089 2.98221 R22 2.77221 0.00001 -0.00006 -0.00003 -0.00010 2.77211 R23 2.78952 0.00003 -0.00013 0.00001 -0.00013 2.78939 R24 2.77256 0.00002 -0.00002 -0.00009 -0.00012 2.77244 R25 2.99837 0.00000 -0.00025 0.00010 -0.00015 2.99822 R26 2.54556 0.00001 -0.00003 0.00006 0.00002 2.54558 R27 2.04479 0.00000 0.00002 -0.00002 0.00000 2.04480 R28 2.73255 -0.00004 -0.00024 -0.00003 -0.00026 2.73229 R29 2.55856 -0.00004 0.00015 -0.00001 0.00014 2.55870 R30 2.05752 0.00001 0.00001 0.00003 0.00003 2.05755 R31 2.53060 0.00002 0.00020 -0.00001 0.00019 2.53079 R32 2.79181 -0.00001 -0.00000 0.00001 0.00001 2.79182 R33 2.05054 0.00002 0.00008 -0.00002 0.00006 2.05060 R34 2.58419 -0.00000 0.00001 0.00001 0.00001 2.58421 R35 2.04104 0.00002 0.00003 -0.00000 0.00003 2.04108 R36 2.78913 -0.00001 0.00001 -0.00001 -0.00000 2.78912 R37 2.64686 -0.00003 -0.00006 0.00002 -0.00005 2.64682 R38 2.64579 -0.00002 -0.00018 0.00009 -0.00009 2.64571 R39 2.61824 -0.00001 0.00009 -0.00007 0.00002 2.61826 R40 2.04886 0.00003 0.00006 -0.00000 0.00006 2.04891 R41 2.64531 -0.00001 -0.00012 0.00007 -0.00005 2.64526 R42 2.04824 0.00002 0.00003 0.00001 0.00004 2.04828 R43 2.64413 -0.00002 -0.00008 0.00002 -0.00005 2.64408 R44 2.71206 0.00003 0.00014 -0.00006 0.00008 2.71214 R45 2.61921 0.00000 0.00013 -0.00008 0.00005 2.61926 R46 2.04848 0.00002 0.00000 0.00003 0.00003 2.04851 R47 2.04712 0.00001 0.00006 -0.00002 0.00004 2.04716 A1 1.55425 -0.00001 -0.00012 0.00006 -0.00006 1.55420 A2 1.86596 0.00002 0.00029 -0.00013 0.00015 1.86611 A3 1.79400 0.00009 -0.00023 0.00032 0.00010 1.79409 A4 1.79367 0.00003 -0.00016 0.00021 0.00005 1.79372 A5 1.91057 -0.00005 0.00007 -0.00013 -0.00007 1.91051 A6 2.09542 0.00005 -0.00007 0.00006 -0.00001 2.09541 A7 2.27696 0.00001 -0.00003 0.00007 0.00005 2.27700 A8 1.94922 0.00002 -0.00001 0.00003 0.00001 1.94924 A9 2.00038 -0.00006 0.00022 -0.00029 -0.00007 2.00030 A10 2.15899 0.00002 -0.00022 0.00020 -0.00002 2.15897 A11 2.12382 0.00003 -0.00001 0.00010 0.00009 2.12391 A12 1.92613 -0.00002 0.00009 -0.00011 -0.00001 1.92612 A13 2.21311 -0.00001 -0.00017 0.00006 -0.00011 2.21299 A14 2.14395 0.00003 0.00008 0.00005 0.00013 2.14407 A15 1.92407 0.00003 0.00007 0.00002 0.00009 1.92416 A16 1.89037 -0.00002 0.00004 -0.00006 -0.00003 1.89034 A17 1.90562 -0.00002 -0.00023 0.00006 -0.00016 1.90546 A18 1.96282 -0.00001 0.00000 0.00006 0.00006 1.96288 A19 1.87506 0.00000 0.00013 -0.00008 0.00005 1.87511 A20 1.90530 0.00001 -0.00001 0.00000 -0.00001 1.90529 A21 1.97548 -0.00001 -0.00000 0.00002 0.00002 1.97550 A22 2.00386 -0.00000 0.00003 -0.00008 -0.00005 2.00380 A23 2.00857 0.00001 -0.00005 0.00000 -0.00004 2.00853 A24 2.11389 0.00002 -0.00006 0.00006 0.00000 2.11389 A25 2.11335 -0.00000 0.00027 -0.00005 0.00022 2.11357 A26 2.02360 -0.00004 -0.00039 -0.00010 -0.00048 2.02312 A27 2.16505 0.00004 -0.00013 0.00022 0.00009 2.16514 A28 1.95387 0.00001 0.00014 0.00008 0.00021 1.95408 A29 2.07591 -0.00001 0.00037 -0.00011 0.00026 2.07617 A30 2.09375 0.00000 0.00004 -0.00014 -0.00010 2.09365 A31 2.09800 -0.00003 -0.00009 -0.00006 -0.00015 2.09784 A32 2.08333 0.00002 0.00015 0.00002 0.00017 2.08350 A33 2.10174 0.00001 -0.00006 0.00005 -0.00001 2.10173 A34 2.10713 0.00001 -0.00026 0.00012 -0.00014 2.10698 A35 2.07558 -0.00003 -0.00001 -0.00008 -0.00010 2.07549 A36 2.08427 0.00003 0.00024 -0.00000 0.00023 2.08450 A37 2.04478 0.00002 0.00027 0.00009 0.00036 2.04514 A38 2.05994 -0.00001 0.00002 -0.00011 -0.00009 2.05985 A39 2.16514 -0.00001 -0.00030 0.00007 -0.00023 2.16491 A40 2.11505 -0.00000 -0.00037 -0.00005 -0.00043 2.11462 A41 2.05776 0.00005 -0.00005 0.00000 -0.00004 2.05772 A42 2.11021 -0.00004 -0.00022 -0.00002 -0.00024 2.10997 A43 2.11113 -0.00001 0.00032 0.00003 0.00034 2.11146 A44 2.19295 -0.00004 0.00009 -0.00003 0.00006 2.19301 A45 2.02650 0.00004 -0.00009 0.00009 -0.00001 2.02649 A46 2.12804 -0.00002 0.00012 -0.00006 0.00005 2.12809 A47 1.92600 0.00002 -0.00029 0.00010 -0.00020 1.92580 A48 1.94758 -0.00001 -0.00008 -0.00005 -0.00014 1.94744 A49 1.99236 0.00001 0.00011 -0.00004 0.00007 1.99243 A50 2.19490 0.00001 0.00006 0.00001 0.00007 2.19497 A51 2.09581 -0.00002 -0.00017 0.00003 -0.00014 2.09567 A52 1.93177 -0.00001 0.00011 -0.00009 0.00003 1.93180 A53 2.10222 0.00001 -0.00020 0.00014 -0.00006 2.10216 A54 2.24913 0.00000 0.00008 -0.00005 0.00003 2.24916 A55 1.99713 -0.00001 -0.00009 0.00004 -0.00005 1.99708 A56 2.07839 -0.00001 -0.00003 -0.00001 -0.00004 2.07835 A57 2.20762 0.00002 0.00012 -0.00003 0.00009 2.20771 A58 2.11803 0.00001 0.00010 -0.00002 0.00008 2.11810 A59 2.08800 -0.00001 -0.00002 -0.00001 -0.00004 2.08796 A60 2.07716 -0.00001 -0.00007 0.00003 -0.00004 2.07712 A61 2.10742 0.00001 0.00004 -0.00001 0.00002 2.10744 A62 2.10273 -0.00001 -0.00004 -0.00002 -0.00006 2.10267 A63 2.07297 0.00001 0.00000 0.00003 0.00004 2.07300 A64 2.08842 0.00002 0.00006 0.00000 0.00006 2.08848 A65 2.09885 0.00001 0.00002 0.00003 0.00005 2.09889 A66 2.09590 -0.00003 -0.00008 -0.00003 -0.00010 2.09579 A67 2.09741 -0.00004 -0.00012 -0.00001 -0.00012 2.09729 A68 2.09230 0.00003 0.00007 -0.00000 0.00007 2.09237 A69 2.09347 0.00001 0.00004 0.00001 0.00005 2.09352 A70 2.08811 0.00003 0.00006 0.00003 0.00009 2.08821 A71 2.09574 -0.00003 -0.00006 -0.00004 -0.00010 2.09564 A72 2.09933 -0.00000 -0.00001 0.00001 0.00000 2.09934 A73 2.10781 -0.00001 0.00003 -0.00005 -0.00002 2.10779 A74 2.08018 -0.00001 -0.00004 -0.00001 -0.00005 2.08013 A75 2.09520 0.00002 0.00001 0.00006 0.00007 2.09527 A76 3.14204 -0.00004 0.00032 -0.00051 -0.00019 3.14186 A77 3.14143 -0.00000 0.00004 -0.00008 -0.00004 3.14138 D1 0.00652 -0.00001 -0.00011 -0.00007 -0.00018 0.00635 D2 3.13161 -0.00000 0.00012 0.00006 0.00018 3.13179 D3 -0.00752 0.00001 0.00011 0.00008 0.00019 -0.00733 D4 3.12296 0.00000 0.00009 -0.00007 0.00002 3.12298 D5 -0.85138 -0.00000 0.00105 -0.00004 0.00101 -0.85037 D6 1.67631 0.00002 0.00098 -0.00001 0.00096 1.67727 D7 2.89844 0.00000 0.00063 0.00002 0.00064 2.89908 D8 -0.00772 -0.00001 -0.00002 -0.00010 -0.00013 -0.00785 D9 3.13450 0.00000 -0.00001 0.00004 0.00004 3.13454 D10 0.00662 0.00000 0.00012 0.00014 0.00026 0.00688 D11 -3.13299 0.00001 0.00022 -0.00011 0.00011 -3.13287 D12 -0.00103 -0.00000 0.00016 0.00006 0.00022 -0.00081 D13 3.11957 -0.00001 -0.00103 0.00011 -0.00091 3.11866 D14 0.00553 0.00001 -0.00008 0.00003 -0.00006 0.00548 D15 -3.13668 -0.00000 -0.00010 -0.00012 -0.00022 -3.13689 D16 -0.00375 -0.00000 -0.00018 -0.00014 -0.00032 -0.00407 D17 3.13595 -0.00000 -0.00028 0.00010 -0.00017 3.13578 D18 -3.12146 0.00001 0.00116 -0.00019 0.00097 -3.12048 D19 0.01825 0.00001 0.00107 0.00005 0.00112 0.01936 D20 -0.83848 -0.00001 -0.00105 -0.00025 -0.00130 -0.83978 D21 -2.99277 -0.00001 -0.00112 -0.00029 -0.00141 -2.99418 D22 1.21751 0.00001 -0.00099 -0.00029 -0.00128 1.21623 D23 2.27710 -0.00002 -0.00251 -0.00020 -0.00271 2.27439 D24 0.12280 -0.00002 -0.00258 -0.00024 -0.00282 0.11999 D25 -1.95010 -0.00001 -0.00246 -0.00024 -0.00269 -1.95279 D26 -0.00357 0.00001 0.00008 0.00003 0.00011 -0.00346 D27 -3.12968 0.00000 -0.00014 -0.00009 -0.00023 -3.12991 D28 -0.00248 0.00000 0.00001 0.00003 0.00004 -0.00244 D29 -3.13469 -0.00000 0.00007 0.00004 0.00012 -3.13457 D30 1.17850 0.00001 -0.00042 0.00025 -0.00017 1.17834 D31 -1.30607 -0.00000 -0.00037 0.00027 -0.00010 -1.30616 D32 -2.61199 0.00001 -0.00010 0.00021 0.00011 -2.61188 D33 -2.99315 0.00001 -0.00032 0.00022 -0.00010 -2.99325 D34 0.80547 -0.00001 -0.00028 0.00024 -0.00003 0.80544 D35 -0.50045 0.00000 -0.00000 0.00018 0.00018 -0.50027 D36 -0.89624 0.00001 -0.00025 0.00020 -0.00005 -0.89629 D37 2.90238 -0.00000 -0.00021 0.00023 0.00002 2.90240 D38 1.59645 0.00001 0.00006 0.00017 0.00023 1.59668 D39 -0.03198 -0.00001 -0.00080 0.00014 -0.00066 -0.03264 D40 -2.58264 -0.00002 -0.00012 -0.00026 -0.00038 -2.58302 D41 2.44274 0.00001 -0.00085 0.00015 -0.00070 2.44204 D42 -0.10792 -0.00001 -0.00017 -0.00025 -0.00042 -0.10834 D43 0.08080 0.00001 0.00042 -0.00000 0.00041 0.08121 D44 2.67852 -0.00000 0.00019 0.00001 0.00020 2.67872 D45 -2.40051 0.00002 0.00008 0.00003 0.00010 -2.40041 D46 0.19721 0.00001 -0.00015 0.00004 -0.00011 0.19709 D47 -2.87308 -0.00002 0.00146 -0.00028 0.00118 -2.87190 D48 0.28496 -0.00002 0.00117 -0.00017 0.00100 0.28596 D49 -0.25243 0.00001 0.00080 0.00013 0.00092 -0.25150 D50 2.90562 0.00001 0.00051 0.00024 0.00074 2.90636 D51 2.31224 0.00001 0.00167 -0.00018 0.00148 2.31372 D52 -0.81290 0.00001 0.00137 -0.00007 0.00130 -0.81159 D53 0.01707 -0.00000 -0.00203 0.00018 -0.00185 0.01521 D54 3.06252 0.00000 -0.00146 0.00026 -0.00120 3.06131 D55 -2.55393 -0.00000 -0.00122 -0.00015 -0.00138 -2.55531 D56 0.49152 -0.00000 -0.00066 -0.00007 -0.00073 0.49079 D57 1.17119 0.00000 -0.00222 0.00015 -0.00207 1.16911 D58 -2.06655 0.00000 -0.00166 0.00023 -0.00143 -2.06798 D59 -0.23654 -0.00002 -0.00102 -0.00005 -0.00107 -0.23761 D60 -2.57370 -0.00001 -0.00065 -0.00002 -0.00067 -2.57436 D61 2.28145 -0.00002 -0.00004 -0.00031 -0.00035 2.28110 D62 -0.05570 -0.00001 0.00033 -0.00028 0.00005 -0.05565 D63 3.12878 -0.00000 0.00006 -0.00021 -0.00015 3.12864 D64 -0.20736 -0.00000 -0.00016 -0.00003 -0.00018 -0.20755 D65 -0.02944 -0.00000 0.00036 -0.00032 0.00004 -0.02940 D66 2.91760 -0.00000 0.00014 -0.00014 0.00000 2.91760 D67 -2.84991 -0.00000 -0.00086 0.00009 -0.00077 -2.85068 D68 0.45914 -0.00000 -0.00075 -0.00023 -0.00098 0.45815 D69 0.48271 -0.00001 -0.00061 -0.00012 -0.00073 0.48198 D70 -2.49143 -0.00001 -0.00051 -0.00043 -0.00094 -2.49237 D71 -0.25036 0.00002 0.00077 0.00017 0.00094 -0.24942 D72 2.71271 0.00003 0.00070 0.00048 0.00118 2.71389 D73 2.79679 -0.00001 0.00051 0.00002 0.00052 2.79731 D74 -0.24577 -0.00002 -0.00009 -0.00007 -0.00016 -0.24593 D75 -0.04713 -0.00001 -0.00024 -0.00016 -0.00039 -0.04752 D76 3.07706 -0.00000 0.00001 -0.00002 -0.00001 3.07705 D77 1.28923 -0.00000 0.00044 -0.00023 0.00022 1.28944 D78 -1.86977 0.00000 0.00069 -0.00009 0.00060 -1.86918 D79 -2.66547 -0.00001 -0.00001 -0.00020 -0.00021 -2.66568 D80 0.45872 -0.00000 0.00023 -0.00007 0.00017 0.45888 D81 0.00735 -0.00001 -0.00009 -0.00008 -0.00017 0.00718 D82 3.13874 -0.00001 -0.00016 -0.00010 -0.00026 3.13848 D83 -3.12194 -0.00000 -0.00007 0.00008 0.00002 -3.12192 D84 0.00945 0.00000 -0.00014 0.00007 -0.00006 0.00938 D85 -2.95191 0.00000 0.00025 -0.00014 0.00011 -2.95180 D86 0.19021 0.00000 0.00023 -0.00001 0.00021 0.19042 D87 0.20032 -0.00000 0.00032 -0.00012 0.00020 0.20051 D88 -2.94075 -0.00000 0.00030 0.00000 0.00030 -2.94045 D89 -3.13204 0.00000 -0.00001 0.00012 0.00011 -3.13193 D90 0.02174 0.00000 0.00003 0.00009 0.00012 0.02186 D91 0.00902 0.00000 0.00001 -0.00001 0.00001 0.00903 D92 -3.12038 0.00000 0.00005 -0.00003 0.00002 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00012 -0.00012 3.13393 D94 -0.00629 -0.00000 -0.00001 -0.00010 -0.00010 -0.00640 D95 -0.00703 -0.00000 -0.00002 -0.00000 -0.00002 -0.00705 D96 3.13581 -0.00000 -0.00003 0.00003 -0.00000 3.13581 D97 -0.00486 0.00000 -0.00001 0.00002 0.00001 -0.00484 D98 -3.14022 0.00000 0.00001 -0.00002 -0.00000 -3.14022 D99 3.12475 -0.00000 -0.00004 0.00004 -0.00000 3.12475 D100 -0.01061 -0.00000 -0.00002 0.00001 -0.00001 -0.01062 D101 -0.00141 -0.00000 0.00000 -0.00002 -0.00002 -0.00143 D102 -3.13982 -0.00000 0.00004 -0.00006 -0.00002 -3.13984 D103 3.13396 -0.00000 -0.00002 0.00001 -0.00000 3.13396 D104 -0.00445 -0.00000 0.00002 -0.00003 -0.00001 -0.00446 D105 0.00338 0.00000 -0.00001 0.00001 0.00001 0.00338 D106 -3.14001 0.00000 0.00002 -0.00002 -0.00001 -3.14002 D107 -3.14140 0.00000 -0.00004 0.00006 0.00001 -3.14139 D108 -0.00160 0.00000 -0.00002 0.00002 -0.00000 -0.00161 D109 0.00090 0.00000 0.00001 -0.00000 0.00001 0.00091 D110 3.14124 0.00000 0.00002 -0.00003 -0.00001 3.14123 D111 -3.13890 0.00000 -0.00001 0.00004 0.00003 -3.13887 D112 0.00144 0.00000 0.00000 0.00001 0.00001 0.00145 Item Value Threshold Converged? Maximum Force 0.000119 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.007449 0.000006 NO RMS Displacement 0.001135 0.000004 NO Predicted change in Energy=-3.061906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733458 5.238122 7.316667 2 9 0 -1.079616 8.018028 3.889651 3 9 0 3.946015 9.707917 4.073355 4 8 0 3.113283 5.631891 4.849348 5 1 0 3.278595 5.419043 3.909249 6 7 0 5.202900 7.489524 0.925815 7 7 0 4.342762 6.052399 2.431369 8 7 0 4.954838 7.084336 3.060065 9 7 0 2.068984 7.503707 8.474493 10 7 0 -0.547872 9.413855 15.369984 11 6 0 4.515772 6.344202 1.154780 12 6 0 5.456598 7.928403 2.148177 13 6 0 4.961246 7.151568 4.511485 14 6 0 3.563763 6.914887 5.054431 15 6 0 2.451698 8.030468 4.958298 16 6 0 1.093705 7.560325 4.621191 17 6 0 0.155210 8.436350 4.213286 18 6 0 0.398692 9.854717 4.352834 19 6 0 1.688699 10.265618 4.333381 20 6 0 2.695706 9.394277 4.475696 21 6 0 3.122776 7.535795 6.308192 22 6 0 2.341768 6.869806 7.370783 23 6 0 1.072079 5.463160 8.881955 24 6 0 1.348637 6.718995 9.347204 25 6 0 0.943057 7.281445 10.650106 26 6 0 0.411455 6.470140 11.660533 27 6 0 0.024249 7.013349 12.874893 28 6 0 0.171036 8.387555 13.097350 29 6 0 0.707640 9.208040 12.099062 30 6 0 1.089238 8.653460 10.887467 31 6 0 -0.226487 8.954955 14.354267 32 1 0 4.133217 5.707726 0.370262 33 1 0 5.985951 8.830839 2.414302 34 1 0 0.856239 6.509236 4.719543 35 1 0 -0.440451 10.493580 4.623383 36 1 0 3.769951 8.307290 6.712501 37 1 0 0.515079 4.670727 9.359867 38 1 0 0.306111 5.401663 11.509422 39 1 0 -0.385019 6.377914 13.651788 40 1 0 0.821986 10.271809 12.273514 41 1 0 1.505129 9.282681 10.109861 42 1 0 5.363204 8.116367 4.806550 43 1 0 5.603722 6.359828 4.904640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.233135 0.000000 3 F 5.949248 5.305322 0.000000 4 O 2.854231 4.918849 4.231973 0.000000 5 H 3.745754 5.074358 4.343595 0.977966 0.000000 6 N 7.612413 6.966609 4.050684 4.817822 4.109832 7 N 5.598004 5.949157 4.026951 2.745007 1.928139 8 N 5.648403 6.162356 2.987919 2.949991 2.510797 9 N 2.566323 5.585605 5.267997 4.211405 5.162405 10 N 9.353990 11.577096 12.161222 11.763975 12.725911 11 C 6.850805 6.448998 4.489686 4.015494 3.158105 12 C 6.914671 6.764825 3.025697 4.249872 3.760580 13 C 4.684970 6.134285 2.785242 2.416306 2.489105 14 C 3.358462 4.912698 2.984903 1.375161 1.905337 15 C 3.724912 3.689491 2.414528 2.490529 2.933223 16 C 3.614900 2.338369 3.612194 2.801715 3.140970 17 C 4.727632 1.343328 4.000833 4.125501 4.353402 18 C 5.646136 2.402782 3.561342 5.044580 5.307147 19 C 5.846171 3.593345 2.339683 4.875150 5.118295 20 C 5.125492 4.060859 1.350378 3.803884 4.057475 21 C 2.868192 4.872575 3.223404 2.398575 3.203099 22 C 1.742229 5.014236 4.636972 2.912955 3.868407 23 C 1.714115 6.006684 7.028521 4.522931 5.440447 24 C 2.542470 6.113001 6.594960 4.952421 5.914893 25 C 3.988949 7.094894 7.626216 6.409345 7.373088 26 C 4.704756 8.062621 8.974496 7.375282 8.331128 27 C 6.080024 9.108373 10.005398 8.709760 9.670333 28 C 6.765825 9.299592 9.870476 9.180416 10.143480 29 C 6.299512 8.485567 8.668847 8.434116 9.382928 30 C 4.982988 7.353716 7.463590 7.048796 7.996890 31 C 8.196587 10.541055 11.120875 10.608501 11.570940 32 H 7.364232 6.700539 5.454307 4.594369 3.652143 33 H 7.417850 7.263577 2.771834 4.941147 4.604888 34 H 3.021638 2.590890 4.493977 2.425042 2.777211 35 H 6.292813 2.659935 4.490087 6.026284 6.331841 36 H 3.732575 5.618760 2.992966 3.325704 4.054827 37 H 2.445618 6.608384 8.067949 5.293324 6.156803 38 H 4.432072 8.174749 9.332085 7.231169 8.160796 39 H 6.776491 9.923294 11.026928 9.501454 10.452682 40 H 7.123140 8.887339 8.793187 9.049703 9.977233 41 H 4.920623 6.853559 6.525193 6.602077 7.518009 42 H 5.268780 6.508480 2.253670 3.352103 3.525096 43 H 4.696280 6.960377 3.827365 2.595234 2.698536 6 7 8 9 10 6 N 0.000000 7 N 2.252078 0.000000 8 N 2.186490 1.354543 0.000000 9 N 8.173382 6.617832 6.149801 0.000000 10 N 15.665518 14.234657 13.683588 7.618688 0.000000 11 C 1.355113 1.320894 2.090619 7.804448 15.399198 12 C 1.323309 2.200050 1.340057 7.188781 14.597137 13 C 3.609659 2.432607 1.452990 4.918803 12.384480 14 C 4.479113 2.869003 2.437478 3.778610 11.382488 15 C 4.911481 3.724815 3.280878 3.575972 10.923113 16 C 5.526870 4.198277 4.191899 3.975212 11.030273 17 C 6.097796 5.137513 5.118035 4.763427 11.221487 18 C 6.357595 5.805629 5.486777 5.030426 11.066523 19 C 5.627416 5.330376 4.733873 4.992151 11.293111 20 C 4.745077 4.249731 3.527537 4.467372 11.366913 21 C 5.770532 4.326498 3.756407 2.409226 9.955745 22 C 7.078682 5.391655 5.045438 1.301697 8.877467 23 C 9.190756 7.256351 7.183205 2.307310 7.767030 24 C 9.293484 7.565573 7.257153 1.377061 6.865341 25 C 10.618446 8.978651 8.587313 2.459757 5.389555 26 C 11.799630 10.040276 9.746159 3.737180 4.831749 27 C 13.031716 11.341964 10.983924 4.876977 3.509307 28 C 13.201227 11.688430 11.195098 5.074860 2.595186 29 C 12.165612 10.799836 10.210400 4.230308 3.509644 30 C 10.840271 9.426374 8.869793 2.846801 4.832317 31 C 14.558470 13.094211 12.565999 6.476654 1.159983 32 H 2.151200 2.100207 3.131318 8.553663 16.144338 33 H 2.151253 3.228016 2.128492 7.336881 14.521724 34 H 5.852076 4.195269 4.459049 4.069320 11.128353 35 H 7.385375 6.885357 6.570848 5.483397 10.801240 36 H 6.017293 4.872446 4.029871 2.577528 9.737561 37 H 10.052587 8.035188 8.076166 3.350266 7.729725 38 H 11.846959 9.956358 9.789468 4.091101 5.633020 39 H 13.943131 12.180134 11.882664 5.839000 3.492229 40 H 12.478133 11.272404 10.589055 4.863122 3.492953 41 H 10.061591 8.800347 8.150634 2.481352 5.648090 42 H 3.934303 3.307983 2.069315 4.968002 12.174171 43 H 4.155469 2.793135 2.085286 5.152348 12.517693 11 12 13 14 15 11 C 0.000000 12 C 2.093247 0.000000 13 C 3.481056 2.536547 0.000000 14 C 4.054538 3.613358 1.517817 0.000000 15 C 4.644420 4.115412 2.696283 1.578116 0.000000 16 C 5.020507 5.028530 3.890629 2.589492 1.476082 17 C 5.722415 5.712039 4.983731 3.826304 2.448191 18 C 6.285030 5.844109 5.305571 4.376358 2.812349 19 C 5.785615 4.943152 4.520906 3.906811 2.443069 20 C 4.862518 3.897262 3.188056 2.689951 1.467113 21 C 5.469733 4.786083 2.599185 1.466940 1.586588 22 C 6.606152 6.172391 3.888013 2.619311 2.679423 23 C 8.505556 8.405070 6.089118 4.792279 4.887689 24 C 8.791303 8.376395 6.051631 4.834568 4.711602 25 C 10.188421 9.647456 7.337941 6.189833 5.935799 26 C 11.279722 10.865768 8.501402 7.333173 7.177547 27 C 12.569112 12.058614 9.712859 8.584723 8.342632 28 C 12.871558 12.166856 9.909131 8.852564 8.460089 29 C 11.936529 11.100008 8.938321 7.939950 7.444389 30 C 10.573505 9.796670 7.609289 6.570405 6.115510 31 C 14.266446 13.503329 11.271430 10.247674 9.813847 32 H 1.080240 3.137471 4.463186 4.870621 5.410425 33 H 3.151378 1.079549 2.875438 4.063022 4.427578 34 H 5.111453 5.457954 4.160164 2.758149 2.217349 35 H 7.335713 6.890716 6.352944 5.387632 3.813609 36 H 5.941231 4.880716 2.756692 2.174970 2.211708 37 H 9.280598 9.329498 7.030632 5.733019 5.866188 38 H 11.217319 10.979292 8.585079 7.387087 7.377763 39 H 13.423639 12.994675 10.617262 9.476063 9.292721 40 H 12.357038 11.379527 9.333728 8.420299 7.822529 41 H 9.894043 8.990917 6.915794 5.949940 5.385409 42 H 4.146581 2.666646 1.086035 2.177840 2.916723 43 H 3.904527 3.174927 1.092794 2.119425 3.567797 16 17 18 19 20 16 C 0.000000 17 C 1.347063 0.000000 18 C 2.412321 1.445864 0.000000 19 C 2.784863 2.390028 1.354007 0.000000 20 C 2.439458 2.727747 2.345927 1.339235 0.000000 21 C 2.638883 3.742469 4.076942 3.661746 2.644690 22 C 3.097537 4.147877 4.668324 4.602591 3.857429 23 C 4.748967 5.610435 6.344459 6.643294 6.124130 24 C 4.807081 5.543527 5.973180 6.150820 5.718682 25 C 6.037242 6.586893 6.824492 7.025830 6.757158 26 C 7.155859 7.706694 8.053446 8.350100 8.086425 27 C 8.340654 8.778696 8.991054 9.290052 9.129732 28 C 8.566265 8.884212 8.869665 9.090521 9.039932 29 C 7.666979 7.942679 7.779311 7.898528 7.880533 30 C 6.360911 6.742717 6.679918 6.776020 6.651343 31 C 9.920719 10.161404 10.061266 10.286103 10.311080 32 H 5.544470 6.167557 6.856025 6.515854 5.701901 33 H 5.515308 6.114695 6.001974 4.920145 3.923330 34 H 1.082059 2.112228 3.396479 3.866848 3.430243 35 H 3.310230 2.180639 1.088809 2.160868 3.326524 36 H 3.477618 4.396485 4.396356 3.718450 2.709029 37 H 5.580290 6.387231 7.208167 7.612210 7.135978 38 H 7.261395 7.903524 8.429413 8.778677 8.433531 39 H 9.226939 9.675450 9.958559 10.307631 10.138540 40 H 8.123056 8.293418 7.942942 7.987299 8.067643 41 H 5.767259 6.108040 5.890228 5.862387 5.759665 42 H 4.309543 5.251433 5.279592 4.283124 2.976250 43 H 4.675659 5.871643 6.293733 5.559581 4.224740 21 22 23 24 25 21 C 0.000000 22 C 1.477368 0.000000 23 C 3.889143 2.423717 0.000000 24 C 3.612523 2.217045 1.367502 0.000000 25 C 4.864986 3.588843 2.539520 1.475940 0.000000 26 C 6.093804 4.720995 3.028354 2.508333 1.400636 27 C 7.279792 5.973836 4.409601 3.779582 2.421933 28 C 7.451908 6.309454 5.208984 4.270180 2.794369 29 C 6.493340 5.522167 4.950426 3.765494 2.422120 30 C 5.133636 4.137308 3.768340 2.486333 1.400048 31 C 8.830113 7.727407 6.620053 5.705367 4.229572 32 H 6.294587 7.318949 9.048718 9.453149 10.877908 33 H 5.003727 6.456967 8.793062 8.604051 9.780586 34 H 2.952087 3.060372 4.297271 4.658508 5.981255 35 H 4.927845 5.331105 6.762271 6.305776 6.968020 36 H 1.085130 2.130588 4.480416 3.914984 4.954636 37 H 4.931675 3.482699 1.080092 2.211421 2.943422 38 H 6.288157 4.840214 2.737530 2.738140 2.162800 39 H 8.220324 6.865009 5.070623 4.653101 3.404446 40 H 6.954458 6.157932 5.889679 4.632833 3.404760 41 H 4.485653 3.744927 4.035348 2.679295 2.147729 42 H 2.758896 4.154309 6.485537 6.219882 7.374411 43 H 3.083496 4.120957 6.095805 6.162071 7.455304 26 27 28 29 30 26 C 0.000000 27 C 1.385523 0.000000 28 C 2.408054 1.399812 0.000000 29 C 2.788572 2.426027 1.399186 0.000000 30 C 2.413277 2.788193 2.407776 1.386051 0.000000 31 C 3.719876 2.453824 1.435203 2.454097 3.720313 32 H 11.912305 13.227020 13.596291 12.710292 11.338199 33 H 11.051728 12.176580 12.171165 11.036187 9.787941 34 H 6.955336 8.213164 8.613085 7.858939 6.534162 35 H 8.150785 8.967461 8.753135 7.671799 6.705575 36 H 6.256009 7.326639 7.329729 6.261321 4.973570 37 H 2.922617 4.252552 5.282230 5.303535 4.304112 38 H 1.084239 2.131076 3.384569 3.872648 3.402102 39 H 2.146619 1.083903 2.157604 3.408002 3.872081 40 H 3.872592 3.408166 2.157047 1.084026 2.147464 41 H 3.392801 3.871469 3.392072 2.144407 1.083308 42 H 8.614346 9.737517 9.786190 8.720479 7.452033 43 H 8.521379 9.751028 10.037244 9.156617 7.838083 31 32 33 34 35 31 C 0.000000 32 H 15.003463 0.000000 33 H 13.460035 4.167079 0.000000 34 H 9.999087 5.504293 6.084235 0.000000 35 H 9.854098 7.868409 6.995955 4.191139 0.000000 36 H 8.647981 6.863941 4.864080 3.961640 5.183798 37 H 6.621825 9.745731 9.771276 5.002910 7.566567 38 H 4.582869 11.782245 11.257932 6.901580 8.596657 39 H 2.675772 14.045018 13.148657 9.019033 9.922393 40 H 2.676365 13.171276 11.222611 8.439230 7.756768 41 H 4.595746 10.702660 8.916476 6.096604 5.945839 42 H 11.095348 5.195678 2.573157 4.785726 6.274321 43 H 11.402696 4.811258 3.528990 4.753439 7.327963 36 37 38 39 40 36 H 0.000000 37 H 5.552236 0.000000 38 H 6.591761 2.280028 0.000000 39 H 8.315045 4.705874 2.453662 0.000000 40 H 6.593535 6.321048 4.956640 4.303361 0.000000 41 H 4.197959 4.776276 4.296361 4.955359 2.475168 42 H 2.491496 7.490624 8.824528 10.691236 9.001341 43 H 3.228573 6.971112 8.520911 10.600847 9.616075 41 42 43 41 H 0.000000 42 H 6.661090 0.000000 43 H 7.241261 1.775641 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260026 0.0643902 0.0619666 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9655743841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9314240080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000287 0.000655 -0.000393 Rot= 1.000000 -0.000017 0.000012 0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3239 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1987 746. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498342 A.U. after 10 cycles NFock= 10 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 0.000012892 0.000038688 -0.000004504 2 9 0.000019978 0.000020132 0.000001884 3 9 0.000033328 0.000006578 -0.000025935 4 8 -0.000007683 0.000070895 0.000038073 5 1 0.000019127 -0.000025819 -0.000043355 6 7 -0.000024332 -0.000024769 0.000100998 7 7 -0.000000742 -0.000031132 -0.000014100 8 7 0.000002816 0.000010883 0.000077871 9 7 0.000006357 -0.000013751 -0.000023166 10 7 0.000003108 -0.000019439 -0.000018231 11 6 0.000000556 0.000020558 -0.000056112 12 6 0.000018523 0.000042237 -0.000078932 13 6 0.000007101 0.000008750 -0.000004002 14 6 -0.000019485 -0.000065233 0.000017563 15 6 -0.000016295 0.000044808 -0.000047621 16 6 0.000007443 -0.000047416 0.000002348 17 6 -0.000032164 0.000008284 0.000010943 18 6 0.000019765 -0.000024823 -0.000005600 19 6 -0.000013722 0.000026750 0.000022904 20 6 -0.000029282 -0.000039087 0.000016862 21 6 0.000024614 0.000017920 -0.000008921 22 6 0.000001716 -0.000003789 0.000000512 23 6 -0.000012856 -0.000015541 0.000018335 24 6 -0.000006275 -0.000002773 -0.000002847 25 6 -0.000000999 -0.000028474 0.000004880 26 6 -0.000008328 0.000013719 0.000023860 27 6 0.000013759 -0.000024383 -0.000043998 28 6 -0.000006879 0.000014666 0.000024519 29 6 0.000005651 -0.000035763 -0.000029371 30 6 -0.000002248 0.000045454 0.000017298 31 6 -0.000000848 0.000021931 0.000010200 32 1 -0.000001886 -0.000003289 -0.000001382 33 1 0.000004104 0.000005692 -0.000003576 34 1 0.000001014 0.000000324 0.000001509 35 1 -0.000014786 0.000001408 -0.000011331 36 1 -0.000000243 -0.000000757 0.000013887 37 1 -0.000002932 -0.000001712 0.000012609 38 1 0.000003144 -0.000010217 -0.000005388 39 1 -0.000002396 -0.000003671 0.000008015 40 1 -0.000001314 0.000009156 0.000004787 41 1 0.000001168 -0.000004419 -0.000000285 42 1 0.000002850 0.000004126 -0.000000683 43 1 -0.000003317 -0.000006703 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100998 RMS 0.000024538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059461 RMS 0.000012595 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= -3.46D-07 DEPred=-3.06D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.23D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00406 0.01058 0.01091 0.01133 Eigenvalues --- 0.01249 0.01461 0.01534 0.01639 0.01786 Eigenvalues --- 0.01809 0.01837 0.01855 0.01897 0.02056 Eigenvalues --- 0.02097 0.02108 0.02154 0.02157 0.02162 Eigenvalues --- 0.02187 0.02188 0.02212 0.02217 0.02217 Eigenvalues --- 0.02312 0.02360 0.02394 0.02424 0.02471 Eigenvalues --- 0.02519 0.02593 0.02768 0.02966 0.03118 Eigenvalues --- 0.03702 0.04672 0.05264 0.05748 0.06680 Eigenvalues --- 0.07386 0.08647 0.09199 0.10789 0.12127 Eigenvalues --- 0.12919 0.15686 0.15871 0.15942 0.15992 Eigenvalues --- 0.16000 0.16001 0.16007 0.16012 0.16154 Eigenvalues --- 0.16560 0.17666 0.17947 0.20347 0.20928 Eigenvalues --- 0.21990 0.22700 0.22897 0.23172 0.23374 Eigenvalues --- 0.23835 0.24062 0.24226 0.24445 0.24609 Eigenvalues --- 0.24889 0.24993 0.25002 0.25787 0.26348 Eigenvalues --- 0.29317 0.30183 0.30380 0.31130 0.32591 Eigenvalues --- 0.32984 0.33294 0.34209 0.34656 0.34997 Eigenvalues --- 0.35065 0.35157 0.35192 0.35330 0.35384 Eigenvalues --- 0.35409 0.35430 0.35584 0.35680 0.35729 Eigenvalues --- 0.35918 0.35980 0.36399 0.39468 0.40558 Eigenvalues --- 0.41940 0.42247 0.42552 0.45804 0.46504 Eigenvalues --- 0.46777 0.47445 0.47884 0.48578 0.49401 Eigenvalues --- 0.50105 0.51130 0.52044 0.52961 0.54008 Eigenvalues --- 0.54993 0.56246 0.57188 0.59542 0.61089 Eigenvalues --- 0.62488 0.64780 1.28363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.09760836D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10988 0.14856 -0.16427 -0.19205 -0.06140 RFO-DIIS coefs: 0.27589 -0.11662 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048051 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00002 -0.00008 -0.00001 -0.00009 3.29225 R2 3.23921 0.00001 0.00003 0.00001 0.00005 3.23926 R3 2.53852 -0.00003 0.00008 -0.00007 0.00001 2.53853 R4 2.55184 0.00004 -0.00006 0.00009 0.00003 2.55187 R5 1.84809 0.00005 0.00010 0.00001 0.00011 1.84820 R6 2.59868 -0.00004 -0.00010 -0.00003 -0.00013 2.59855 R7 2.56079 -0.00003 -0.00007 -0.00000 -0.00007 2.56072 R8 2.50069 -0.00005 -0.00000 -0.00007 -0.00007 2.50062 R9 2.55972 0.00005 -0.00001 0.00006 0.00005 2.55976 R10 2.49613 0.00001 0.00004 -0.00001 0.00003 2.49616 R11 2.53234 0.00004 0.00000 0.00006 0.00007 2.53241 R12 2.74575 -0.00003 -0.00002 -0.00005 -0.00007 2.74568 R13 2.45985 -0.00002 -0.00001 -0.00001 -0.00002 2.45983 R14 2.60227 0.00001 -0.00008 0.00005 -0.00002 2.60224 R15 2.19205 -0.00002 -0.00003 0.00000 -0.00002 2.19203 R16 2.04136 0.00000 0.00002 -0.00001 0.00001 2.04137 R17 2.04005 0.00000 0.00002 -0.00001 0.00001 2.04006 R18 2.86826 -0.00000 -0.00008 0.00005 -0.00003 2.86823 R19 2.05231 0.00000 0.00002 -0.00001 0.00001 2.05232 R20 2.06508 0.00000 0.00007 -0.00004 0.00004 2.06512 R21 2.98221 0.00001 0.00029 -0.00001 0.00028 2.98249 R22 2.77211 -0.00001 0.00002 -0.00008 -0.00006 2.77206 R23 2.78939 0.00001 0.00002 -0.00002 0.00000 2.78939 R24 2.77244 -0.00002 0.00001 -0.00007 -0.00006 2.77238 R25 2.99822 0.00002 -0.00011 0.00012 0.00001 2.99823 R26 2.54558 0.00002 -0.00002 0.00004 0.00002 2.54560 R27 2.04480 -0.00000 0.00001 -0.00001 -0.00000 2.04479 R28 2.73229 -0.00001 -0.00007 -0.00000 -0.00007 2.73221 R29 2.55870 -0.00001 -0.00000 0.00003 0.00002 2.55873 R30 2.05755 0.00001 0.00001 0.00001 0.00002 2.05757 R31 2.53079 0.00001 0.00005 0.00001 0.00006 2.53085 R32 2.79182 -0.00000 -0.00000 0.00000 -0.00000 2.79182 R33 2.05060 0.00000 0.00004 -0.00002 0.00003 2.05062 R34 2.58421 -0.00001 0.00001 -0.00001 0.00000 2.58421 R35 2.04108 0.00001 0.00003 -0.00000 0.00002 2.04110 R36 2.78912 -0.00001 -0.00000 -0.00001 -0.00001 2.78911 R37 2.64682 -0.00001 -0.00004 0.00001 -0.00002 2.64680 R38 2.64571 0.00002 -0.00008 0.00007 -0.00000 2.64570 R39 2.61826 -0.00003 0.00002 -0.00005 -0.00002 2.61823 R40 2.04891 0.00001 0.00004 -0.00001 0.00003 2.04895 R41 2.64526 0.00002 -0.00005 0.00005 0.00000 2.64526 R42 2.04828 0.00001 0.00003 -0.00000 0.00002 2.04830 R43 2.64408 0.00000 -0.00004 0.00003 -0.00002 2.64406 R44 2.71214 -0.00001 0.00007 -0.00005 0.00002 2.71216 R45 2.61926 -0.00003 0.00005 -0.00006 -0.00001 2.61925 R46 2.04851 0.00001 0.00002 0.00001 0.00003 2.04854 R47 2.04716 -0.00000 0.00003 -0.00002 0.00001 2.04717 A1 1.55420 0.00002 -0.00005 0.00007 0.00002 1.55421 A2 1.86611 0.00002 0.00012 -0.00000 0.00012 1.86624 A3 1.79409 0.00006 -0.00003 0.00012 0.00009 1.79418 A4 1.79372 0.00000 -0.00003 0.00001 -0.00002 1.79370 A5 1.91051 -0.00001 -0.00001 0.00001 -0.00000 1.91050 A6 2.09541 0.00000 0.00001 -0.00007 -0.00006 2.09535 A7 2.27700 0.00001 -0.00001 0.00006 0.00005 2.27705 A8 1.94924 0.00001 0.00001 0.00000 0.00002 1.94926 A9 2.00030 -0.00002 0.00004 -0.00006 -0.00002 2.00029 A10 2.15897 0.00001 -0.00007 0.00008 0.00001 2.15898 A11 2.12391 0.00001 0.00003 -0.00002 0.00001 2.12392 A12 1.92612 -0.00002 0.00003 -0.00007 -0.00005 1.92607 A13 2.21299 0.00001 -0.00010 0.00006 -0.00004 2.21295 A14 2.14407 0.00002 0.00008 0.00001 0.00009 2.14416 A15 1.92416 -0.00003 0.00006 -0.00016 -0.00010 1.92406 A16 1.89034 0.00000 -0.00003 0.00003 0.00001 1.89035 A17 1.90546 0.00001 -0.00010 0.00007 -0.00003 1.90543 A18 1.96288 0.00001 -0.00003 0.00007 0.00005 1.96292 A19 1.87511 0.00001 0.00008 -0.00005 0.00004 1.87515 A20 1.90529 -0.00000 0.00001 0.00003 0.00004 1.90533 A21 1.97550 0.00001 0.00001 0.00001 0.00002 1.97552 A22 2.00380 -0.00001 0.00002 -0.00004 -0.00002 2.00379 A23 2.00853 0.00000 -0.00000 0.00004 0.00004 2.00856 A24 2.11389 -0.00000 -0.00002 -0.00001 -0.00002 2.11387 A25 2.11357 -0.00002 0.00006 -0.00005 0.00001 2.11358 A26 2.02312 -0.00001 -0.00015 0.00004 -0.00011 2.02301 A27 2.16514 0.00000 0.00005 0.00000 0.00005 2.16520 A28 1.95408 0.00001 0.00003 0.00005 0.00008 1.95416 A29 2.07617 -0.00000 0.00010 -0.00009 0.00001 2.07618 A30 2.09365 -0.00000 -0.00004 -0.00001 -0.00004 2.09361 A31 2.09784 -0.00002 -0.00008 -0.00003 -0.00011 2.09773 A32 2.08350 0.00001 0.00008 -0.00000 0.00008 2.08358 A33 2.10173 0.00001 0.00000 0.00003 0.00004 2.10176 A34 2.10698 0.00002 -0.00008 0.00008 -0.00000 2.10698 A35 2.07549 -0.00002 -0.00005 -0.00003 -0.00008 2.07540 A36 2.08450 0.00001 0.00013 -0.00002 0.00010 2.08460 A37 2.04514 0.00001 0.00006 0.00006 0.00013 2.04527 A38 2.05985 -0.00001 0.00002 -0.00008 -0.00006 2.05979 A39 2.16491 0.00000 -0.00010 0.00006 -0.00004 2.16487 A40 2.11462 -0.00001 -0.00006 -0.00008 -0.00014 2.11448 A41 2.05772 -0.00000 0.00006 -0.00006 -0.00000 2.05772 A42 2.10997 -0.00000 -0.00006 -0.00001 -0.00007 2.10990 A43 2.11146 0.00001 0.00002 0.00005 0.00007 2.11154 A44 2.19301 -0.00001 0.00005 -0.00007 -0.00002 2.19299 A45 2.02649 0.00001 0.00001 0.00002 0.00003 2.02652 A46 2.12809 -0.00001 0.00007 -0.00006 0.00001 2.12811 A47 1.92580 0.00001 -0.00009 0.00012 0.00003 1.92583 A48 1.94744 -0.00000 -0.00010 0.00002 -0.00007 1.94737 A49 1.99243 -0.00001 0.00005 -0.00004 0.00000 1.99243 A50 2.19497 0.00000 0.00006 -0.00003 0.00003 2.19500 A51 2.09567 0.00001 -0.00010 0.00008 -0.00003 2.09564 A52 1.93180 -0.00003 0.00004 -0.00008 -0.00004 1.93176 A53 2.10216 0.00002 -0.00007 0.00011 0.00004 2.10221 A54 2.24916 0.00000 0.00003 -0.00003 -0.00000 2.24915 A55 1.99708 0.00001 -0.00005 0.00005 0.00000 1.99708 A56 2.07835 0.00001 -0.00003 0.00002 -0.00000 2.07834 A57 2.20771 -0.00001 0.00007 -0.00007 0.00000 2.20771 A58 2.11810 -0.00001 0.00006 -0.00005 0.00001 2.11811 A59 2.08796 0.00000 -0.00002 0.00001 -0.00001 2.08795 A60 2.07712 0.00001 -0.00004 0.00004 0.00000 2.07712 A61 2.10744 -0.00000 0.00002 -0.00002 0.00001 2.10745 A62 2.10267 -0.00000 -0.00004 -0.00000 -0.00004 2.10264 A63 2.07300 0.00001 0.00001 0.00002 0.00003 2.07304 A64 2.08848 0.00000 0.00004 -0.00002 0.00003 2.08851 A65 2.09889 0.00000 0.00003 0.00000 0.00003 2.09892 A66 2.09579 -0.00001 -0.00007 0.00001 -0.00006 2.09574 A67 2.09729 -0.00001 -0.00009 0.00003 -0.00006 2.09723 A68 2.09237 0.00001 0.00005 -0.00002 0.00003 2.09240 A69 2.09352 0.00000 0.00004 -0.00001 0.00003 2.09355 A70 2.08821 0.00001 0.00006 -0.00001 0.00006 2.08826 A71 2.09564 -0.00001 -0.00006 0.00000 -0.00006 2.09558 A72 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10779 -0.00001 -0.00000 -0.00003 -0.00003 2.10776 A74 2.08013 0.00000 -0.00003 0.00001 -0.00002 2.08010 A75 2.09527 0.00001 0.00004 0.00002 0.00005 2.09532 A76 3.14186 -0.00002 -0.00001 -0.00018 -0.00019 3.14167 A77 3.14138 -0.00000 -0.00001 0.00007 0.00006 3.14144 D1 0.00635 -0.00000 -0.00017 0.00000 -0.00017 0.00618 D2 3.13179 -0.00000 0.00005 -0.00014 -0.00009 3.13170 D3 -0.00733 0.00000 0.00017 -0.00002 0.00015 -0.00718 D4 3.12298 0.00000 0.00006 0.00006 0.00012 3.12309 D5 -0.85037 0.00001 0.00042 0.00015 0.00056 -0.84981 D6 1.67727 0.00001 0.00042 0.00010 0.00052 1.67779 D7 2.89908 0.00001 0.00030 0.00017 0.00047 2.89955 D8 -0.00785 -0.00000 -0.00012 0.00020 0.00008 -0.00777 D9 3.13454 0.00000 0.00006 -0.00003 0.00003 3.13457 D10 0.00688 -0.00000 0.00006 -0.00014 -0.00008 0.00680 D11 -3.13287 0.00000 0.00018 -0.00012 0.00006 -3.13281 D12 -0.00081 -0.00001 -0.00008 0.00007 -0.00001 -0.00082 D13 3.11866 -0.00001 -0.00061 0.00005 -0.00056 3.11810 D14 0.00548 0.00000 0.00012 -0.00017 -0.00004 0.00543 D15 -3.13689 0.00000 -0.00005 0.00005 0.00000 -3.13689 D16 -0.00407 0.00001 0.00001 0.00005 0.00006 -0.00401 D17 3.13578 0.00000 -0.00011 0.00003 -0.00008 3.13570 D18 -3.12048 0.00001 0.00061 0.00007 0.00069 -3.11980 D19 0.01936 0.00001 0.00049 0.00005 0.00055 0.01991 D20 -0.83978 -0.00000 -0.00033 -0.00010 -0.00043 -0.84021 D21 -2.99418 0.00000 -0.00032 -0.00011 -0.00043 -2.99461 D22 1.21623 -0.00000 -0.00026 -0.00021 -0.00047 1.21576 D23 2.27439 -0.00001 -0.00099 -0.00012 -0.00111 2.27328 D24 0.11999 -0.00000 -0.00097 -0.00013 -0.00111 0.11888 D25 -1.95279 -0.00001 -0.00091 -0.00023 -0.00114 -1.95394 D26 -0.00346 0.00000 0.00012 0.00002 0.00013 -0.00333 D27 -3.12991 0.00000 -0.00009 0.00015 0.00006 -3.12985 D28 -0.00244 -0.00000 0.00002 -0.00004 -0.00001 -0.00246 D29 -3.13457 -0.00000 0.00002 -0.00012 -0.00010 -3.13467 D30 1.17834 0.00001 -0.00023 0.00027 0.00004 1.17838 D31 -1.30616 0.00001 -0.00025 0.00033 0.00008 -1.30608 D32 -2.61188 0.00001 -0.00013 0.00028 0.00015 -2.61173 D33 -2.99325 -0.00000 -0.00024 0.00025 0.00001 -2.99324 D34 0.80544 0.00000 -0.00026 0.00031 0.00005 0.80549 D35 -0.50027 -0.00000 -0.00014 0.00026 0.00012 -0.50016 D36 -0.89629 0.00000 -0.00019 0.00030 0.00011 -0.89618 D37 2.90240 0.00001 -0.00021 0.00037 0.00016 2.90255 D38 1.59668 0.00001 -0.00009 0.00031 0.00022 1.59691 D39 -0.03264 0.00001 -0.00025 0.00023 -0.00002 -0.03266 D40 -2.58302 0.00000 -0.00014 0.00005 -0.00009 -2.58311 D41 2.44204 0.00002 -0.00023 0.00018 -0.00005 2.44199 D42 -0.10834 0.00001 -0.00012 -0.00000 -0.00012 -0.10846 D43 0.08121 0.00000 0.00018 -0.00003 0.00014 0.08136 D44 2.67872 -0.00000 0.00008 -0.00009 -0.00002 2.67870 D45 -2.40041 -0.00000 0.00007 -0.00003 0.00004 -2.40037 D46 0.19709 -0.00001 -0.00003 -0.00009 -0.00012 0.19697 D47 -2.87190 -0.00001 0.00020 -0.00015 0.00005 -2.87186 D48 0.28596 -0.00001 0.00013 -0.00006 0.00007 0.28603 D49 -0.25150 -0.00000 0.00011 -0.00000 0.00011 -0.25139 D50 2.90636 0.00000 0.00005 0.00009 0.00013 2.90650 D51 2.31372 0.00000 0.00026 -0.00008 0.00017 2.31390 D52 -0.81159 0.00001 0.00019 0.00000 0.00019 -0.81140 D53 0.01521 0.00001 -0.00029 0.00030 0.00000 0.01522 D54 3.06131 0.00001 -0.00011 0.00011 0.00000 3.06131 D55 -2.55531 0.00001 -0.00013 0.00012 -0.00001 -2.55532 D56 0.49079 0.00000 0.00005 -0.00007 -0.00001 0.49078 D57 1.16911 0.00000 -0.00032 0.00023 -0.00009 1.16902 D58 -2.06798 -0.00000 -0.00014 0.00005 -0.00009 -2.06807 D59 -0.23761 -0.00000 -0.00036 0.00016 -0.00019 -0.23780 D60 -2.57436 -0.00000 -0.00017 0.00005 -0.00013 -2.57449 D61 2.28110 0.00001 -0.00017 0.00009 -0.00008 2.28102 D62 -0.05565 0.00001 0.00001 -0.00003 -0.00002 -0.05567 D63 3.12864 -0.00000 0.00007 -0.00011 -0.00004 3.12860 D64 -0.20755 0.00000 0.00001 0.00006 0.00007 -0.20748 D65 -0.02940 -0.00000 0.00014 -0.00020 -0.00006 -0.02946 D66 2.91760 0.00000 0.00008 -0.00003 0.00005 2.91764 D67 -2.85068 0.00000 -0.00036 0.00015 -0.00020 -2.85088 D68 0.45815 -0.00000 -0.00028 -0.00011 -0.00039 0.45777 D69 0.48198 -0.00000 -0.00029 -0.00002 -0.00032 0.48166 D70 -2.49237 -0.00001 -0.00021 -0.00029 -0.00050 -2.49287 D71 -0.24942 0.00001 0.00049 -0.00006 0.00042 -0.24899 D72 2.71389 0.00001 0.00042 0.00020 0.00062 2.71451 D73 2.79731 -0.00001 -0.00016 -0.00008 -0.00024 2.79706 D74 -0.24593 -0.00001 -0.00035 0.00011 -0.00025 -0.24617 D75 -0.04752 -0.00000 -0.00035 -0.00007 -0.00042 -0.04794 D76 3.07705 -0.00000 -0.00011 -0.00023 -0.00034 3.07671 D77 1.28944 -0.00001 -0.00009 -0.00017 -0.00026 1.28918 D78 -1.86918 -0.00001 0.00014 -0.00032 -0.00018 -1.86936 D79 -2.66568 -0.00000 -0.00028 -0.00002 -0.00029 -2.66597 D80 0.45888 -0.00000 -0.00004 -0.00017 -0.00021 0.45867 D81 0.00718 0.00000 -0.00015 0.00004 -0.00011 0.00707 D82 3.13848 0.00000 -0.00015 0.00013 -0.00001 3.13847 D83 -3.12192 -0.00000 -0.00002 -0.00005 -0.00007 -3.12200 D84 0.00938 0.00000 -0.00002 0.00004 0.00002 0.00940 D85 -2.95180 0.00000 0.00005 -0.00002 0.00003 -2.95177 D86 0.19042 0.00000 0.00006 -0.00001 0.00005 0.19048 D87 0.20051 -0.00000 0.00005 -0.00012 -0.00007 0.20044 D88 -2.94045 -0.00000 0.00006 -0.00010 -0.00005 -2.94050 D89 -3.13193 0.00000 0.00001 0.00003 0.00004 -3.13189 D90 0.02186 0.00000 0.00003 0.00002 0.00005 0.02191 D91 0.00903 0.00000 0.00000 0.00001 0.00002 0.00905 D92 -3.12036 0.00000 0.00002 0.00001 0.00003 -3.12033 D93 3.13393 -0.00000 -0.00001 -0.00002 -0.00004 3.13389 D94 -0.00640 -0.00000 -0.00003 -0.00004 -0.00006 -0.00646 D95 -0.00705 -0.00000 -0.00001 -0.00001 -0.00001 -0.00706 D96 3.13581 -0.00000 -0.00002 -0.00002 -0.00004 3.13577 D97 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D98 -3.14022 0.00000 0.00001 -0.00000 0.00000 -3.14022 D99 3.12475 -0.00000 -0.00002 0.00000 -0.00002 3.12474 D100 -0.01062 -0.00000 -0.00002 0.00000 -0.00001 -0.01064 D101 -0.00143 -0.00000 -0.00001 -0.00001 -0.00002 -0.00145 D102 -3.13984 -0.00000 0.00001 -0.00002 -0.00002 -3.13986 D103 3.13396 -0.00000 -0.00001 -0.00001 -0.00002 3.13394 D104 -0.00446 -0.00000 0.00001 -0.00002 -0.00002 -0.00447 D105 0.00338 0.00000 0.00000 0.00002 0.00002 0.00340 D106 -3.14002 0.00000 0.00000 0.00001 0.00001 -3.14000 D107 -3.14139 0.00000 -0.00001 0.00003 0.00002 -3.14137 D108 -0.00161 0.00000 -0.00001 0.00002 0.00001 -0.00159 D109 0.00091 -0.00000 0.00000 -0.00001 -0.00000 0.00091 D110 3.14123 0.00000 0.00002 0.00001 0.00002 3.14125 D111 -3.13887 -0.00000 0.00000 -0.00000 0.00000 -3.13887 D112 0.00145 0.00000 0.00001 0.00001 0.00003 0.00147 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.002884 0.000006 NO RMS Displacement 0.000481 0.000004 NO Predicted change in Energy=-9.593137D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732813 5.238333 7.316410 2 9 0 -1.079309 8.017902 3.888661 3 9 0 3.946151 9.708011 4.073692 4 8 0 3.113384 5.631858 4.849442 5 1 0 3.279268 5.418692 3.909458 6 7 0 5.201864 7.490078 0.926226 7 7 0 4.343378 6.052023 2.431788 8 7 0 4.955047 7.084250 3.060459 9 7 0 2.068801 7.503700 8.474426 10 7 0 -0.547274 9.413592 15.370327 11 6 0 4.515660 6.344246 1.155179 12 6 0 5.455877 7.928864 2.148514 13 6 0 4.961390 7.151455 4.511843 14 6 0 3.563836 6.914785 5.054573 15 6 0 2.451695 8.030477 4.958192 16 6 0 1.093820 7.560189 4.620808 17 6 0 0.155436 8.436223 4.212627 18 6 0 0.398806 9.854583 4.352029 19 6 0 1.688773 10.265680 4.333184 20 6 0 2.695749 9.394291 4.475728 21 6 0 3.122611 7.535787 6.308167 22 6 0 2.341480 6.869830 7.370687 23 6 0 1.071643 5.463275 8.881828 24 6 0 1.348389 6.719053 9.347120 25 6 0 0.943036 7.281463 10.650103 26 6 0 0.411404 6.470181 11.660516 27 6 0 0.024373 7.013363 12.874929 28 6 0 0.171355 8.387531 13.097497 29 6 0 0.708015 9.207962 12.099206 30 6 0 1.089446 8.653438 10.887538 31 6 0 -0.226010 8.954918 14.354482 32 1 0 4.133199 5.707706 0.370657 33 1 0 5.984699 8.831654 2.414517 34 1 0 0.856340 6.509106 4.719180 35 1 0 -0.440577 10.493456 4.621857 36 1 0 3.769730 8.307281 6.712606 37 1 0 0.514599 4.670868 9.359761 38 1 0 0.305924 5.401712 11.509317 39 1 0 -0.384930 6.377953 13.651845 40 1 0 0.822526 10.271711 12.273751 41 1 0 1.505404 9.282623 10.109929 42 1 0 5.363354 8.116245 4.806952 43 1 0 5.603823 6.359648 4.904989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.232925 0.000000 3 F 5.949127 5.305276 0.000000 4 O 2.854255 4.918839 4.232057 0.000000 5 H 3.745848 5.074793 4.343957 0.978023 0.000000 6 N 7.611776 6.964751 4.050011 4.817298 4.109342 7 N 5.597917 5.949176 4.027392 2.744900 1.927938 8 N 5.648302 6.162068 2.988082 2.949851 2.510601 9 N 2.566277 5.586076 5.267816 4.211348 5.162502 10 N 9.353991 11.578414 12.161065 11.763967 12.726082 11 C 6.850405 6.448002 4.489652 4.015153 3.157747 12 C 6.914283 6.763482 3.025053 4.249531 3.760254 13 C 4.685013 6.134259 2.785438 2.416252 2.488950 14 C 3.358429 4.912741 2.985030 1.375095 1.905403 15 C 3.724789 3.689451 2.414510 2.490589 2.933623 16 C 3.614637 2.338382 3.612238 2.801673 3.141371 17 C 4.727376 1.343333 4.000783 4.125463 4.353818 18 C 5.645963 2.402693 3.561265 5.044577 5.307548 19 C 5.846007 3.593381 2.339677 4.875279 5.118840 20 C 5.125301 4.060808 1.350391 3.803943 4.057900 21 C 2.868168 4.872636 3.223298 2.398522 3.203192 22 C 1.742183 5.014416 4.636854 2.912916 3.868508 23 C 1.714141 6.007032 7.028425 4.522971 5.440594 24 C 2.542459 6.113551 6.594792 4.952404 5.915015 25 C 3.988939 7.095725 7.626009 6.409311 7.373208 26 C 4.704766 8.063461 8.974290 7.375243 8.331217 27 C 6.080019 9.109348 10.005160 8.709706 9.670418 28 C 6.765838 9.300723 9.870249 9.180397 10.143629 29 C 6.299468 8.486685 8.668589 8.434061 9.383064 30 C 4.982953 7.354705 7.463336 7.048749 7.997031 31 C 8.196612 10.542273 11.120643 10.608490 11.571102 32 H 7.363806 6.699522 5.454346 4.594049 3.651826 33 H 7.417483 7.261922 2.770658 4.940850 4.604619 34 H 3.021370 2.590938 4.494060 2.425032 2.777632 35 H 6.292898 2.659685 4.490077 6.026406 6.332298 36 H 3.732566 5.618860 2.992831 3.325666 4.054891 37 H 2.445678 6.608790 8.067891 5.293407 6.156983 38 H 4.432062 8.175434 9.331880 7.231095 8.160817 39 H 6.776526 9.924281 11.026720 9.501429 10.452781 40 H 7.123113 8.888553 8.792938 9.049675 9.977414 41 H 4.920544 6.854520 6.524903 6.602000 7.518139 42 H 5.268832 6.508521 2.253853 3.352067 3.525012 43 H 4.696490 6.960387 3.827592 2.595197 2.698154 6 7 8 9 10 6 N 0.000000 7 N 2.252048 0.000000 8 N 2.186451 1.354569 0.000000 9 N 8.172613 6.617744 6.149585 0.000000 10 N 15.664755 14.234619 13.683355 7.618726 0.000000 11 C 1.355074 1.320911 2.090636 7.804026 15.398850 12 C 1.323271 2.200097 1.340092 7.188199 14.596525 13 C 3.609591 2.432554 1.452953 4.918659 12.384236 14 C 4.478543 2.868979 2.437350 3.778538 11.382444 15 C 4.910419 3.724978 3.280779 3.576032 10.923340 16 C 5.525475 4.198332 4.191692 3.975443 11.030886 17 C 6.096069 5.137573 5.117772 4.763769 11.222446 18 C 6.355815 5.805724 5.486550 5.030874 11.067629 19 C 5.626113 5.330773 4.733907 4.992278 11.293559 20 C 4.744007 4.250073 3.527564 4.467324 11.367051 21 C 5.769807 4.326446 3.756237 2.409195 9.955749 22 C 7.077964 5.391578 5.045272 1.301686 8.877492 23 C 9.190118 7.256300 7.183086 2.307301 7.767014 24 C 9.292751 7.565494 7.256959 1.377048 6.865354 25 C 10.617670 8.978560 8.587072 2.459737 5.389574 26 C 11.798885 10.040154 9.745910 3.737151 4.831710 27 C 13.030932 11.341832 10.983642 4.876940 3.509257 28 C 13.200428 11.688358 11.194838 5.074865 2.595184 29 C 12.164756 10.799758 10.210111 4.230281 3.509739 30 C 10.839425 9.426300 8.869520 2.846778 4.832399 31 C 14.557666 13.094148 12.565735 6.476669 1.159971 32 H 2.151175 2.100236 3.131348 8.553268 16.144054 33 H 2.151202 3.228092 2.128578 7.336226 14.520961 34 H 5.850845 4.195298 4.458873 4.069539 11.128930 35 H 7.383435 6.885416 6.570648 5.484333 10.803106 36 H 6.016729 4.872439 4.029759 2.577384 9.737380 37 H 10.052010 8.035169 8.076087 3.350268 7.729676 38 H 11.846237 9.956177 9.789202 4.091046 5.632984 39 H 13.942399 12.180016 11.882410 5.838987 3.492082 40 H 12.477276 11.272373 10.588786 4.863122 3.493065 41 H 10.060688 8.800268 8.150332 2.481301 5.648222 42 H 3.934234 3.307985 2.069291 4.967863 12.173887 43 H 4.155719 2.792862 2.085245 5.152292 12.517421 11 12 13 14 15 11 C 0.000000 12 C 2.093260 0.000000 13 C 3.481014 2.536573 0.000000 14 C 4.054226 3.612942 1.517803 0.000000 15 C 4.643946 4.114574 2.696382 1.578264 0.000000 16 C 5.019770 5.027494 3.890634 2.589532 1.476084 17 C 5.721530 5.710748 4.983709 3.826335 2.448122 18 C 6.284171 5.842759 5.305621 4.376460 2.812321 19 C 5.785210 4.942121 4.521100 3.907015 2.443116 20 C 4.862190 3.896370 3.188220 2.690091 1.467080 21 C 5.469336 4.785535 2.599154 1.466909 1.586594 22 C 6.605742 6.171880 3.887959 2.619267 2.679437 23 C 8.505203 8.404651 6.089077 4.792264 4.887739 24 C 8.790904 8.375860 6.051500 4.834510 4.711667 25 C 10.188012 9.646857 7.337731 6.189750 5.935901 26 C 11.279312 10.865203 8.501178 7.333075 7.177636 27 C 12.568688 12.057999 9.712590 8.584608 8.342730 28 C 12.871168 12.166215 9.908874 8.852488 8.460244 29 C 11.936111 11.099304 8.938036 7.939851 7.444526 30 C 10.573085 9.795982 7.609033 6.570313 6.115631 31 C 14.266066 13.502676 11.271163 10.247604 9.814018 32 H 1.080247 3.137482 4.463153 4.870346 5.410009 33 H 3.151382 1.079556 2.875588 4.062617 4.426543 34 H 5.110764 5.457085 4.160173 2.758188 2.217398 35 H 7.334718 6.889320 6.353135 5.387900 3.813741 36 H 5.940952 4.880289 2.756691 2.174974 2.211742 37 H 9.280293 9.329139 7.030616 5.733032 5.866270 38 H 11.216881 10.978759 8.584848 7.386955 7.377803 39 H 13.423248 12.994113 10.617018 9.475972 9.292840 40 H 12.356652 11.378809 9.333456 8.420230 7.822706 41 H 9.893597 8.990163 6.915511 5.949827 5.385511 42 H 4.146566 2.666638 1.086040 2.177863 2.916846 43 H 3.904537 3.175292 1.092814 2.119456 3.567970 16 17 18 19 20 16 C 0.000000 17 C 1.347075 0.000000 18 C 2.412370 1.445825 0.000000 19 C 2.785028 2.390099 1.354020 0.000000 20 C 2.439499 2.727693 2.345872 1.339268 0.000000 21 C 2.638895 3.742485 4.077058 3.661798 2.644633 22 C 3.097593 4.147977 4.668514 4.602635 3.857357 23 C 4.749088 5.610641 6.344713 6.643351 6.124078 24 C 4.807322 5.543900 5.973625 6.150934 5.718632 25 C 6.037617 6.587478 6.825164 7.026033 6.757141 26 C 7.156207 7.707262 8.054087 8.350287 8.086399 27 C 8.341058 8.779361 8.991805 9.290275 9.129713 28 C 8.566779 8.885018 8.870580 9.090830 9.039969 29 C 7.667492 7.943490 7.780262 7.898845 7.880560 30 C 6.361377 6.743441 6.680764 6.776288 6.651345 31 C 9.921271 10.162271 10.062249 10.286442 10.311135 32 H 5.543762 6.166696 6.855188 6.515518 5.701647 33 H 5.514076 6.113091 6.000211 4.918607 3.922033 34 H 1.082058 2.112259 3.396521 3.867013 3.430304 35 H 3.310352 2.180575 1.088821 2.160867 3.326569 36 H 3.477680 4.396549 4.396543 3.718516 2.708995 37 H 5.580443 6.387478 7.208445 7.612298 7.135960 38 H 7.261636 7.903960 8.429915 8.778801 8.433465 39 H 9.227351 9.676120 9.959306 10.307867 10.138541 40 H 8.123638 8.294320 7.944005 7.987679 8.067713 41 H 5.767723 6.108762 5.891104 5.862662 5.759655 42 H 4.309614 5.251478 5.279726 4.283349 2.976446 43 H 4.675701 5.871664 6.293849 5.559826 4.224952 21 22 23 24 25 21 C 0.000000 22 C 1.477367 0.000000 23 C 3.889153 2.423723 0.000000 24 C 3.612500 2.217037 1.367503 0.000000 25 C 4.864939 3.588824 2.539516 1.475933 0.000000 26 C 6.093751 4.720969 3.028346 2.508322 1.400624 27 C 7.279723 5.973799 4.409580 3.779560 2.421915 28 C 7.451871 6.309455 5.208998 4.270194 2.794391 29 C 6.493271 5.522134 4.950396 3.765464 2.422093 30 C 5.133570 4.137281 3.768333 2.486320 1.400046 31 C 8.830083 7.727418 6.620076 5.705392 4.229604 32 H 6.294219 7.318551 9.048365 9.452771 10.877538 33 H 5.003132 6.456424 8.792623 8.603455 9.779894 34 H 2.952108 3.060433 4.297413 4.658758 5.981630 35 H 4.928261 5.331658 6.762906 6.306714 6.969292 36 H 1.085143 2.130548 4.480354 3.914847 4.954430 37 H 4.931704 3.482720 1.080104 2.211430 2.943424 38 H 6.288081 4.840157 2.737483 2.738104 2.162782 39 H 8.220282 6.864999 5.070631 4.653106 3.404450 40 H 6.954413 6.157927 5.889674 4.632827 3.404753 41 H 4.485554 3.744870 4.035320 2.679259 2.147717 42 H 2.758897 4.154277 6.485496 6.219745 7.374177 43 H 3.083605 4.121023 6.095850 6.162014 7.455132 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.408063 1.399813 0.000000 29 C 2.788525 2.425979 1.399177 0.000000 30 C 2.413265 2.788180 2.407804 1.386047 0.000000 31 C 3.719901 2.453855 1.435213 2.454120 3.720351 32 H 11.911928 13.226640 13.595960 12.709938 11.337837 33 H 11.051094 12.175873 12.170385 11.035316 9.787101 34 H 6.955691 8.213567 8.613587 7.859427 6.534611 35 H 8.152015 8.968859 8.754762 7.673494 6.707116 36 H 6.255806 7.326400 7.329501 6.261053 4.973309 37 H 2.922610 4.252530 5.282241 5.303507 4.304116 38 H 1.084257 2.131099 3.384603 3.872619 3.402093 39 H 2.146636 1.083916 2.157582 3.407957 3.872081 40 H 3.872559 3.408122 2.157016 1.084039 2.147473 41 H 3.392785 3.871462 3.392114 2.144440 1.083314 42 H 8.614098 9.737213 9.785888 8.720149 7.451738 43 H 8.521184 9.750771 10.036992 9.156341 7.837854 31 32 33 34 35 31 C 0.000000 32 H 15.003147 0.000000 33 H 13.459229 4.167070 0.000000 34 H 9.999626 5.503608 6.083237 0.000000 35 H 9.855817 7.867371 6.994149 4.191242 0.000000 36 H 8.647753 6.863688 4.863602 3.961694 5.184330 37 H 6.621844 9.745423 9.770903 5.003089 7.567207 38 H 4.582923 11.781825 11.257370 6.901829 8.597688 39 H 2.675763 14.044667 13.148017 9.019449 9.923767 40 H 2.676343 13.170966 11.221688 8.439780 7.758614 41 H 4.595803 10.702278 8.915539 6.097037 5.947428 42 H 11.095030 5.195676 2.573251 4.785790 6.274633 43 H 11.402424 4.811230 3.529636 4.753468 7.328254 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591564 2.279972 0.000000 39 H 8.314839 4.705877 2.453721 0.000000 40 H 6.593279 6.321044 4.956624 4.303307 0.000000 41 H 4.197651 4.776267 4.296337 4.955365 2.475225 42 H 2.491516 7.490602 8.824285 10.690958 9.001014 43 H 3.228722 6.971166 8.520711 10.600612 9.615804 41 42 43 41 H 0.000000 42 H 6.660765 0.000000 43 H 7.241010 1.775689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259965 0.0643911 0.0619690 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9929535833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9588024080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000489 0.000349 -0.000248 Rot= 1.000000 -0.000008 0.000001 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3319 2674. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2831 1363. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498353 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014293 0.000010389 0.000011539 2 9 0.000018948 0.000014379 0.000002283 3 9 0.000028581 0.000002067 -0.000013152 4 8 -0.000012577 0.000027778 0.000001371 5 1 0.000008119 -0.000002746 -0.000002443 6 7 0.000004677 -0.000016040 0.000047550 7 7 0.000012106 -0.000009101 -0.000024243 8 7 0.000011539 0.000016861 0.000038523 9 7 0.000013774 0.000000165 -0.000008168 10 7 -0.000004471 -0.000001489 0.000002587 11 6 -0.000020313 -0.000001326 -0.000035678 12 6 -0.000007109 0.000034217 -0.000041467 13 6 0.000022173 0.000008024 -0.000004106 14 6 -0.000021182 -0.000028202 0.000028486 15 6 -0.000002434 0.000012916 -0.000047552 16 6 0.000012735 -0.000015398 0.000005656 17 6 -0.000034935 -0.000009332 -0.000000135 18 6 0.000002957 -0.000003803 0.000005007 19 6 0.000006020 0.000017328 0.000007296 20 6 -0.000034335 -0.000036917 0.000011054 21 6 0.000023721 0.000016007 0.000005103 22 6 -0.000005288 0.000009153 -0.000011436 23 6 -0.000021046 -0.000015043 0.000005056 24 6 -0.000000078 -0.000011750 0.000002628 25 6 -0.000001452 -0.000020130 -0.000000231 26 6 -0.000008081 -0.000008034 0.000017586 27 6 0.000001406 -0.000028116 -0.000013597 28 6 -0.000004795 0.000013961 0.000013455 29 6 0.000007921 -0.000002957 -0.000022633 30 6 -0.000000016 0.000039163 0.000015037 31 6 0.000009459 -0.000007973 -0.000016006 32 1 0.000000548 -0.000001569 0.000003740 33 1 0.000001080 -0.000002880 0.000004078 34 1 0.000004324 0.000001346 0.000000702 35 1 -0.000009432 -0.000004283 -0.000005743 36 1 -0.000004778 -0.000005596 0.000005050 37 1 0.000000346 0.000004053 0.000004252 38 1 0.000001354 0.000001923 0.000000520 39 1 0.000001052 -0.000003203 -0.000001347 40 1 -0.000000562 0.000001658 -0.000000502 41 1 -0.000002542 -0.000002683 0.000005588 42 1 0.000000563 0.000000397 0.000001984 43 1 -0.000012269 0.000006786 0.000002308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047552 RMS 0.000015399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031741 RMS 0.000008393 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.06D-07 DEPred=-9.59D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.00D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00357 0.01051 0.01063 0.01098 Eigenvalues --- 0.01179 0.01459 0.01526 0.01675 0.01788 Eigenvalues --- 0.01819 0.01842 0.01866 0.01920 0.02035 Eigenvalues --- 0.02099 0.02108 0.02154 0.02158 0.02168 Eigenvalues --- 0.02187 0.02188 0.02212 0.02216 0.02217 Eigenvalues --- 0.02305 0.02369 0.02380 0.02441 0.02464 Eigenvalues --- 0.02520 0.02638 0.02818 0.02952 0.03332 Eigenvalues --- 0.03920 0.04726 0.05327 0.05750 0.06645 Eigenvalues --- 0.07500 0.08732 0.09232 0.10421 0.12153 Eigenvalues --- 0.12905 0.15447 0.15875 0.15961 0.15999 Eigenvalues --- 0.16000 0.16002 0.16009 0.16047 0.16262 Eigenvalues --- 0.16762 0.17349 0.17907 0.20319 0.20991 Eigenvalues --- 0.21974 0.22710 0.22888 0.23247 0.23401 Eigenvalues --- 0.23753 0.23970 0.24288 0.24566 0.24810 Eigenvalues --- 0.24897 0.25002 0.25016 0.25820 0.26452 Eigenvalues --- 0.29036 0.30228 0.30577 0.31007 0.31790 Eigenvalues --- 0.32926 0.33288 0.34437 0.34700 0.34978 Eigenvalues --- 0.35090 0.35119 0.35258 0.35332 0.35401 Eigenvalues --- 0.35409 0.35438 0.35585 0.35649 0.35738 Eigenvalues --- 0.35937 0.35969 0.36307 0.39715 0.41174 Eigenvalues --- 0.41979 0.42541 0.43462 0.45761 0.46533 Eigenvalues --- 0.46924 0.47345 0.47873 0.48349 0.49318 Eigenvalues --- 0.49829 0.51258 0.51571 0.52694 0.54101 Eigenvalues --- 0.55119 0.56625 0.57022 0.59467 0.60269 Eigenvalues --- 0.62775 0.64724 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.00011250D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.84944 -0.92492 0.10932 0.01933 -0.10944 RFO-DIIS coefs: 0.05627 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057809 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00008 0.00004 -0.00004 3.29221 R2 3.23926 0.00000 0.00004 -0.00001 0.00003 3.23929 R3 2.53853 -0.00002 0.00002 -0.00005 -0.00003 2.53850 R4 2.55187 0.00003 0.00001 0.00005 0.00005 2.55192 R5 1.84820 0.00000 0.00009 -0.00003 0.00006 1.84826 R6 2.59855 -0.00002 -0.00010 0.00001 -0.00009 2.59846 R7 2.56072 -0.00001 -0.00006 0.00001 -0.00005 2.56067 R8 2.50062 -0.00001 -0.00005 0.00000 -0.00005 2.50057 R9 2.55976 0.00003 0.00003 0.00004 0.00007 2.55983 R10 2.49616 -0.00000 0.00003 -0.00001 0.00002 2.49618 R11 2.53241 0.00002 0.00005 0.00001 0.00006 2.53247 R12 2.74568 0.00001 -0.00006 0.00005 -0.00001 2.74568 R13 2.45983 -0.00000 -0.00002 0.00001 -0.00001 2.45982 R14 2.60224 0.00002 -0.00003 0.00003 0.00000 2.60225 R15 2.19203 0.00000 -0.00002 0.00001 -0.00001 2.19202 R16 2.04137 -0.00000 0.00001 -0.00001 0.00001 2.04138 R17 2.04006 -0.00000 0.00001 -0.00001 -0.00000 2.04006 R18 2.86823 0.00002 -0.00004 0.00009 0.00005 2.86828 R19 2.05232 -0.00000 0.00001 -0.00001 0.00000 2.05232 R20 2.06512 -0.00001 0.00004 -0.00004 0.00000 2.06512 R21 2.98249 -0.00002 0.00023 -0.00012 0.00011 2.98260 R22 2.77206 -0.00001 -0.00004 0.00001 -0.00002 2.77203 R23 2.78939 -0.00000 0.00001 -0.00002 -0.00000 2.78939 R24 2.77238 -0.00003 -0.00004 -0.00003 -0.00007 2.77231 R25 2.99823 0.00002 -0.00000 0.00007 0.00006 2.99829 R26 2.54560 0.00001 0.00001 0.00001 0.00002 2.54563 R27 2.04479 -0.00000 -0.00000 -0.00001 -0.00001 2.04479 R28 2.73221 0.00000 -0.00006 0.00004 -0.00002 2.73220 R29 2.55873 0.00001 0.00001 -0.00000 0.00001 2.55874 R30 2.05757 0.00000 0.00002 -0.00000 0.00001 2.05759 R31 2.53085 0.00001 0.00005 -0.00003 0.00002 2.53087 R32 2.79182 0.00001 -0.00000 0.00002 0.00002 2.79183 R33 2.05062 -0.00001 0.00003 -0.00002 0.00000 2.05063 R34 2.58421 -0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04110 -0.00000 0.00002 -0.00002 0.00001 2.04111 R36 2.78911 -0.00000 -0.00001 0.00001 -0.00000 2.78911 R37 2.64680 0.00001 -0.00002 0.00002 -0.00000 2.64679 R38 2.64570 0.00003 -0.00001 0.00004 0.00003 2.64573 R39 2.61823 -0.00002 -0.00001 -0.00002 -0.00003 2.61820 R40 2.04895 -0.00000 0.00003 -0.00002 0.00001 2.04896 R41 2.64526 0.00002 -0.00001 0.00003 0.00002 2.64529 R42 2.04830 -0.00000 0.00002 -0.00001 0.00001 2.04832 R43 2.64406 0.00001 -0.00002 0.00002 0.00000 2.64407 R44 2.71216 -0.00002 0.00002 -0.00004 -0.00001 2.71214 R45 2.61925 -0.00002 0.00000 -0.00003 -0.00003 2.61922 R46 2.04854 0.00000 0.00002 -0.00000 0.00002 2.04855 R47 2.04717 -0.00001 0.00001 -0.00002 -0.00000 2.04716 A1 1.55421 0.00002 0.00001 0.00002 0.00003 1.55424 A2 1.86624 0.00000 0.00012 -0.00005 0.00007 1.86630 A3 1.79418 0.00003 0.00005 0.00005 0.00010 1.79428 A4 1.79370 0.00002 -0.00003 0.00010 0.00007 1.79377 A5 1.91050 -0.00002 0.00001 -0.00008 -0.00007 1.91043 A6 2.09535 0.00001 -0.00005 0.00004 -0.00001 2.09534 A7 2.27705 0.00001 0.00003 0.00004 0.00007 2.27713 A8 1.94926 0.00000 0.00001 -0.00000 0.00001 1.94927 A9 2.00029 -0.00002 0.00001 -0.00009 -0.00008 2.00020 A10 2.15898 0.00002 -0.00001 0.00007 0.00006 2.15903 A11 2.12392 0.00001 0.00001 0.00002 0.00003 2.12395 A12 1.92607 -0.00001 -0.00003 0.00002 -0.00002 1.92605 A13 2.21295 0.00001 -0.00005 0.00005 0.00000 2.21296 A14 2.14416 -0.00000 0.00008 -0.00006 0.00001 2.14417 A15 1.92406 0.00000 -0.00008 0.00011 0.00003 1.92408 A16 1.89035 -0.00000 0.00000 0.00001 0.00001 1.89036 A17 1.90543 0.00001 -0.00004 0.00003 -0.00001 1.90542 A18 1.96292 -0.00000 0.00003 -0.00004 -0.00001 1.96291 A19 1.87515 -0.00000 0.00005 -0.00008 -0.00003 1.87512 A20 1.90533 0.00000 0.00004 -0.00003 0.00001 1.90534 A21 1.97552 0.00002 0.00002 0.00003 0.00005 1.97557 A22 2.00379 -0.00001 -0.00001 -0.00007 -0.00007 2.00371 A23 2.00856 -0.00000 0.00003 0.00003 0.00006 2.00862 A24 2.11387 -0.00001 -0.00003 -0.00001 -0.00004 2.11383 A25 2.11358 -0.00002 0.00001 -0.00004 -0.00003 2.11355 A26 2.02301 0.00000 -0.00008 0.00005 -0.00003 2.02298 A27 2.16520 -0.00001 0.00004 0.00003 0.00007 2.16527 A28 1.95416 0.00001 0.00006 -0.00002 0.00003 1.95420 A29 2.07618 -0.00000 0.00001 -0.00004 -0.00003 2.07615 A30 2.09361 -0.00000 -0.00003 -0.00002 -0.00005 2.09356 A31 2.09773 -0.00001 -0.00010 0.00002 -0.00008 2.09765 A32 2.08358 -0.00000 0.00007 -0.00003 0.00003 2.08361 A33 2.10176 0.00001 0.00003 0.00002 0.00005 2.10181 A34 2.10698 0.00001 -0.00001 0.00004 0.00003 2.10702 A35 2.07540 -0.00001 -0.00007 -0.00000 -0.00007 2.07533 A36 2.08460 -0.00000 0.00010 -0.00005 0.00005 2.08465 A37 2.04527 0.00000 0.00009 -0.00003 0.00006 2.04532 A38 2.05979 -0.00001 -0.00004 -0.00002 -0.00006 2.05973 A39 2.16487 0.00001 -0.00004 0.00006 0.00002 2.16490 A40 2.11448 -0.00001 -0.00010 0.00002 -0.00008 2.11440 A41 2.05772 -0.00001 0.00001 0.00001 0.00003 2.05775 A42 2.10990 0.00000 -0.00005 0.00001 -0.00004 2.10986 A43 2.11154 0.00001 0.00004 -0.00001 0.00003 2.11156 A44 2.19299 0.00000 -0.00002 -0.00000 -0.00002 2.19297 A45 2.02652 0.00000 0.00002 0.00003 0.00005 2.02657 A46 2.12811 0.00000 0.00002 -0.00000 0.00002 2.12813 A47 1.92583 0.00001 0.00002 0.00005 0.00006 1.92589 A48 1.94737 -0.00000 -0.00006 -0.00001 -0.00008 1.94730 A49 1.99243 -0.00001 0.00001 -0.00002 -0.00002 1.99241 A50 2.19500 0.00000 0.00003 -0.00000 0.00003 2.19503 A51 2.09564 0.00001 -0.00003 0.00002 -0.00001 2.09563 A52 1.93176 -0.00002 -0.00003 -0.00002 -0.00004 1.93172 A53 2.10221 0.00001 0.00002 0.00004 0.00006 2.10226 A54 2.24915 0.00000 0.00000 -0.00002 -0.00001 2.24914 A55 1.99708 0.00001 -0.00000 0.00002 0.00001 1.99710 A56 2.07834 0.00001 -0.00000 0.00001 0.00000 2.07835 A57 2.20771 -0.00001 0.00001 -0.00002 -0.00002 2.20770 A58 2.11811 -0.00001 0.00001 -0.00002 -0.00001 2.11810 A59 2.08795 0.00000 -0.00001 0.00001 -0.00000 2.08795 A60 2.07712 0.00001 -0.00000 0.00002 0.00001 2.07713 A61 2.10745 -0.00000 0.00001 -0.00001 -0.00000 2.10745 A62 2.10264 0.00000 -0.00003 0.00002 -0.00002 2.10262 A63 2.07304 0.00000 0.00003 -0.00001 0.00002 2.07305 A64 2.08851 -0.00000 0.00003 -0.00002 0.00001 2.08852 A65 2.09892 -0.00000 0.00002 -0.00001 0.00002 2.09894 A66 2.09574 0.00000 -0.00005 0.00003 -0.00002 2.09571 A67 2.09723 0.00001 -0.00005 0.00004 -0.00002 2.09721 A68 2.09240 -0.00000 0.00003 -0.00002 0.00000 2.09241 A69 2.09355 -0.00000 0.00003 -0.00001 0.00001 2.09356 A70 2.08826 -0.00000 0.00005 -0.00002 0.00003 2.08829 A71 2.09558 0.00000 -0.00005 0.00002 -0.00003 2.09555 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10776 -0.00000 -0.00002 -0.00000 -0.00002 2.10774 A74 2.08010 0.00000 -0.00002 0.00001 -0.00001 2.08009 A75 2.09532 0.00000 0.00004 -0.00001 0.00003 2.09535 A76 3.14167 -0.00000 -0.00015 0.00008 -0.00007 3.14159 A77 3.14144 -0.00000 0.00015 -0.00056 -0.00041 3.14103 D1 0.00618 0.00001 -0.00015 0.00033 0.00018 0.00636 D2 3.13170 0.00000 -0.00008 0.00020 0.00012 3.13182 D3 -0.00718 -0.00001 0.00013 -0.00032 -0.00019 -0.00738 D4 3.12309 -0.00000 0.00011 -0.00015 -0.00004 3.12305 D5 -0.84981 0.00001 0.00049 0.00005 0.00053 -0.84928 D6 1.67779 -0.00000 0.00045 -0.00001 0.00044 1.67823 D7 2.89955 0.00001 0.00041 0.00003 0.00044 2.89999 D8 -0.00777 -0.00001 0.00003 -0.00026 -0.00022 -0.00800 D9 3.13457 0.00000 0.00003 0.00000 0.00003 3.13460 D10 0.00680 0.00001 -0.00007 0.00023 0.00016 0.00696 D11 -3.13281 0.00000 0.00008 -0.00006 0.00003 -3.13278 D12 -0.00082 -0.00000 -0.00005 -0.00003 -0.00008 -0.00090 D13 3.11810 -0.00000 -0.00053 0.00011 -0.00042 3.11767 D14 0.00543 0.00001 0.00001 0.00018 0.00019 0.00562 D15 -3.13689 -0.00000 0.00001 -0.00007 -0.00006 -3.13695 D16 -0.00401 -0.00000 0.00008 -0.00013 -0.00005 -0.00406 D17 3.13570 0.00000 -0.00007 0.00014 0.00007 3.13577 D18 -3.11980 -0.00000 0.00063 -0.00029 0.00034 -3.11946 D19 0.01991 0.00000 0.00048 -0.00002 0.00047 0.02038 D20 -0.84021 -0.00000 -0.00032 -0.00030 -0.00062 -0.84083 D21 -2.99461 -0.00000 -0.00031 -0.00032 -0.00063 -2.99524 D22 1.21576 -0.00000 -0.00034 -0.00031 -0.00065 1.21512 D23 2.27328 -0.00001 -0.00092 -0.00013 -0.00105 2.27222 D24 0.11888 -0.00000 -0.00091 -0.00015 -0.00106 0.11782 D25 -1.95394 -0.00001 -0.00093 -0.00014 -0.00107 -1.95501 D26 -0.00333 -0.00000 0.00012 -0.00023 -0.00011 -0.00344 D27 -3.12985 -0.00000 0.00006 -0.00011 -0.00006 -3.12990 D28 -0.00246 -0.00000 -0.00001 -0.00003 -0.00004 -0.00250 D29 -3.13467 -0.00000 -0.00009 0.00006 -0.00004 -3.13471 D30 1.17838 0.00000 -0.00001 -0.00009 -0.00010 1.17828 D31 -1.30608 0.00001 0.00002 -0.00000 0.00002 -1.30606 D32 -2.61173 0.00001 0.00009 -0.00005 0.00004 -2.61168 D33 -2.99324 -0.00000 -0.00004 -0.00003 -0.00007 -2.99331 D34 0.80549 0.00001 -0.00001 0.00006 0.00005 0.80553 D35 -0.50016 0.00000 0.00006 0.00001 0.00007 -0.50008 D36 -0.89618 -0.00000 0.00006 -0.00014 -0.00008 -0.89626 D37 2.90255 0.00000 0.00008 -0.00005 0.00003 2.90258 D38 1.59691 -0.00000 0.00015 -0.00010 0.00006 1.59696 D39 -0.03266 0.00001 -0.00002 0.00015 0.00013 -0.03253 D40 -2.58311 0.00000 -0.00007 0.00004 -0.00003 -2.58314 D41 2.44199 0.00001 -0.00004 0.00009 0.00006 2.44205 D42 -0.10846 0.00001 -0.00009 -0.00001 -0.00010 -0.10856 D43 0.08136 0.00000 0.00013 0.00003 0.00016 0.08152 D44 2.67870 0.00000 -0.00001 0.00005 0.00004 2.67874 D45 -2.40037 -0.00001 0.00004 -0.00002 0.00002 -2.40035 D46 0.19697 -0.00001 -0.00011 0.00000 -0.00010 0.19687 D47 -2.87186 -0.00000 -0.00001 -0.00019 -0.00020 -2.87205 D48 0.28603 -0.00000 0.00001 -0.00016 -0.00015 0.28588 D49 -0.25139 -0.00000 0.00004 -0.00008 -0.00005 -0.25144 D50 2.90650 -0.00000 0.00005 -0.00005 0.00000 2.90650 D51 2.31390 0.00000 0.00008 -0.00022 -0.00013 2.31376 D52 -0.81140 0.00000 0.00010 -0.00018 -0.00008 -0.81148 D53 0.01522 0.00001 0.00008 0.00007 0.00015 0.01537 D54 3.06131 0.00001 0.00007 0.00023 0.00030 3.06161 D55 -2.55532 0.00000 0.00008 -0.00005 0.00003 -2.55529 D56 0.49078 0.00000 0.00006 0.00011 0.00017 0.49095 D57 1.16902 -0.00000 0.00002 0.00009 0.00011 1.16913 D58 -2.06807 0.00000 -0.00000 0.00025 0.00025 -2.06782 D59 -0.23780 0.00000 -0.00015 0.00012 -0.00003 -0.23783 D60 -2.57449 -0.00000 -0.00009 0.00009 -0.00001 -2.57450 D61 2.28102 0.00001 -0.00007 -0.00002 -0.00009 2.28092 D62 -0.05567 0.00000 -0.00001 -0.00006 -0.00007 -0.05574 D63 3.12860 -0.00000 -0.00001 0.00000 -0.00000 3.12859 D64 -0.20748 0.00000 0.00007 -0.00002 0.00005 -0.20743 D65 -0.02946 -0.00000 -0.00002 -0.00003 -0.00005 -0.02952 D66 2.91764 0.00000 0.00006 -0.00006 0.00000 2.91765 D67 -2.85088 0.00000 -0.00018 0.00009 -0.00009 -2.85097 D68 0.45777 -0.00000 -0.00030 0.00006 -0.00023 0.45753 D69 0.48166 -0.00000 -0.00027 0.00011 -0.00015 0.48151 D70 -2.49287 -0.00001 -0.00039 0.00008 -0.00030 -2.49317 D71 -0.24899 0.00000 0.00038 -0.00010 0.00028 -0.24871 D72 2.71451 0.00000 0.00051 -0.00008 0.00043 2.71494 D73 2.79706 -0.00000 -0.00028 0.00015 -0.00013 2.79693 D74 -0.24617 -0.00000 -0.00027 -0.00002 -0.00029 -0.24646 D75 -0.04794 0.00000 -0.00039 -0.00007 -0.00046 -0.04840 D76 3.07671 -0.00000 -0.00032 -0.00021 -0.00052 3.07618 D77 1.28918 -0.00001 -0.00025 -0.00016 -0.00041 1.28877 D78 -1.86936 -0.00001 -0.00018 -0.00030 -0.00048 -1.86983 D79 -2.66597 0.00000 -0.00027 -0.00010 -0.00038 -2.66635 D80 0.45867 -0.00000 -0.00020 -0.00024 -0.00044 0.45823 D81 0.00707 0.00001 -0.00010 0.00027 0.00017 0.00724 D82 3.13847 0.00001 -0.00001 0.00018 0.00017 3.13864 D83 -3.12200 0.00000 -0.00007 0.00008 0.00000 -3.12199 D84 0.00940 -0.00000 0.00001 -0.00002 -0.00000 0.00940 D85 -2.95177 -0.00000 0.00003 -0.00011 -0.00009 -2.95186 D86 0.19048 -0.00000 0.00004 -0.00014 -0.00010 0.19038 D87 0.20044 -0.00000 -0.00006 -0.00002 -0.00008 0.20036 D88 -2.94050 -0.00000 -0.00005 -0.00004 -0.00009 -2.94059 D89 -3.13189 -0.00000 0.00002 -0.00003 -0.00000 -3.13190 D90 0.02191 -0.00000 0.00004 -0.00003 0.00001 0.02192 D91 0.00905 -0.00000 0.00001 -0.00001 0.00001 0.00905 D92 -3.12033 -0.00000 0.00003 -0.00001 0.00002 -3.12031 D93 3.13389 0.00000 -0.00002 0.00003 0.00001 3.13390 D94 -0.00646 -0.00000 -0.00005 0.00002 -0.00002 -0.00648 D95 -0.00706 0.00000 -0.00001 0.00000 -0.00001 -0.00706 D96 3.13577 -0.00000 -0.00004 0.00000 -0.00003 3.13574 D97 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00485 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 -0.00002 -0.00000 -0.00002 3.12472 D100 -0.01064 -0.00000 -0.00001 0.00000 -0.00001 -0.01065 D101 -0.00145 0.00000 -0.00001 0.00001 -0.00000 -0.00145 D102 -3.13986 0.00000 -0.00001 0.00002 0.00001 -3.13985 D103 3.13394 0.00000 -0.00002 0.00001 -0.00001 3.13393 D104 -0.00447 -0.00000 -0.00001 0.00001 0.00000 -0.00447 D105 0.00340 -0.00000 0.00002 -0.00002 0.00000 0.00340 D106 -3.14000 0.00000 0.00002 -0.00000 0.00001 -3.13999 D107 -3.14137 0.00000 0.00001 -0.00002 -0.00001 -3.14138 D108 -0.00159 0.00000 0.00001 -0.00001 0.00000 -0.00159 D109 0.00091 -0.00000 -0.00000 0.00001 0.00000 0.00091 D110 3.14125 0.00000 0.00002 0.00001 0.00003 3.14128 D111 -3.13887 -0.00000 -0.00000 -0.00001 -0.00001 -3.13888 D112 0.00147 0.00000 0.00002 -0.00000 0.00002 0.00149 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002426 0.000006 NO RMS Displacement 0.000578 0.000004 NO Predicted change in Energy=-4.915102D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732044 5.238654 7.316144 2 9 0 -1.079327 8.017638 3.888020 3 9 0 3.945931 9.708126 4.073568 4 8 0 3.113389 5.631906 4.849459 5 1 0 3.279847 5.418486 3.909600 6 7 0 5.201647 7.490287 0.926503 7 7 0 4.344555 6.051497 2.432046 8 7 0 4.955392 7.084241 3.060751 9 7 0 2.068652 7.503767 8.474400 10 7 0 -0.546563 9.413299 15.370742 11 6 0 4.516335 6.343945 1.155409 12 6 0 5.455376 7.929324 2.148732 13 6 0 4.961428 7.151556 4.512127 14 6 0 3.563776 6.914795 5.054635 15 6 0 2.451535 8.030444 4.957915 16 6 0 1.093760 7.559973 4.620387 17 6 0 0.155354 8.435975 4.212150 18 6 0 0.398578 9.854350 4.351561 19 6 0 1.688497 10.265626 4.333001 20 6 0 2.695504 9.394248 4.475494 21 6 0 3.122296 7.535916 6.308066 22 6 0 2.341072 6.869991 7.370549 23 6 0 1.070820 5.463608 8.881555 24 6 0 1.348044 6.719216 9.347022 25 6 0 0.942985 7.281539 10.650131 26 6 0 0.411068 6.470271 11.660404 27 6 0 0.024326 7.013359 12.874931 28 6 0 0.171888 8.387431 13.097784 29 6 0 0.708845 9.207832 12.099624 30 6 0 1.089988 8.653422 10.887831 31 6 0 -0.225171 8.954720 14.354900 32 1 0 4.134368 5.707082 0.370903 33 1 0 5.983499 8.832543 2.414663 34 1 0 0.856373 6.508870 4.718738 35 1 0 -0.440991 10.493136 4.621046 36 1 0 3.769296 8.307463 6.712600 37 1 0 0.513537 4.671326 9.359422 38 1 0 0.305157 5.401871 11.508979 39 1 0 -0.385203 6.377970 13.651755 40 1 0 0.823810 10.271502 12.274404 41 1 0 1.506197 9.282572 10.110331 42 1 0 5.363247 8.116401 4.807261 43 1 0 5.603839 6.359821 4.905456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.232455 0.000000 3 F 5.949099 5.305224 0.000000 4 O 2.854347 4.918836 4.232104 0.000000 5 H 3.746008 5.075279 4.344142 0.978055 0.000000 6 N 7.611537 6.964145 4.049648 4.817051 4.109081 7 N 5.598245 5.950132 4.027957 2.745125 1.928075 8 N 5.648409 6.162259 2.988241 2.949868 2.510525 9 N 2.566242 5.586476 5.267894 4.211358 5.162634 10 N 9.353944 11.579491 12.161233 11.763995 12.726261 11 C 6.850445 6.448243 4.489847 4.015129 3.157681 12 C 6.914120 6.762786 3.024493 4.249348 3.760039 13 C 4.685149 6.134356 2.785609 2.416273 2.488832 14 C 3.358439 4.912806 2.985169 1.375045 1.905429 15 C 3.724647 3.689421 2.414520 2.490541 2.933835 16 C 3.614281 2.338403 3.612265 2.801574 3.141681 17 C 4.726900 1.343318 4.000756 4.125401 4.354220 18 C 5.645487 2.402621 3.561232 5.044515 5.307912 19 C 5.845638 3.593370 2.339684 4.875285 5.119222 20 C 5.125086 4.060730 1.350419 3.803905 4.058125 21 C 2.868176 4.872608 3.223330 2.398513 3.203275 22 C 1.742163 5.014402 4.636881 2.912940 3.868634 23 C 1.714156 6.006795 7.028438 4.523075 5.440787 24 C 2.542437 6.113815 6.594841 4.952450 5.915177 25 C 3.988918 7.096318 7.626086 6.409348 7.373374 26 C 4.704727 8.063844 8.974356 7.375254 8.331333 27 C 6.079967 9.109951 10.005236 8.709703 9.670533 28 C 6.765814 9.301722 9.870366 9.180425 10.143804 29 C 6.299444 8.487907 8.668714 8.434096 9.383266 30 C 4.982954 7.355781 7.463444 7.048805 7.997250 31 C 8.196580 10.543400 11.120769 10.608510 11.571275 32 H 7.363895 6.700104 5.454685 4.594073 3.651831 33 H 7.417238 7.260742 2.769530 4.940631 4.604385 34 H 3.021054 2.591025 4.494092 2.424928 2.777925 35 H 6.292472 2.659491 4.490107 6.026387 6.332683 36 H 3.732592 5.618842 2.992916 3.325674 4.054942 37 H 2.445732 6.608423 8.067896 5.293554 6.157213 38 H 4.431988 8.175454 9.331903 7.231065 8.160859 39 H 6.776484 9.924758 11.026800 9.501430 10.452884 40 H 7.123117 8.890066 8.793108 9.049743 9.977667 41 H 4.920545 6.855811 6.525022 6.602061 7.518382 42 H 5.268923 6.508572 2.254036 3.352066 3.524924 43 H 4.696724 6.960477 3.827773 2.595252 2.697921 6 7 8 9 10 6 N 0.000000 7 N 2.251973 0.000000 8 N 2.186442 1.354604 0.000000 9 N 8.172307 6.618072 6.149542 0.000000 10 N 15.664480 14.234979 13.683271 7.618740 0.000000 11 C 1.355046 1.320922 2.090726 7.804100 15.399012 12 C 1.323244 2.200096 1.340123 7.187843 14.596130 13 C 3.609591 2.432571 1.452949 4.918517 12.383980 14 C 4.478312 2.869298 2.437391 3.778503 11.382420 15 C 4.909905 3.725556 3.280827 3.576263 10.923729 16 C 5.524887 4.199048 4.191776 3.975800 11.031573 17 C 6.095480 5.138474 5.117935 4.764084 11.223281 18 C 6.355257 5.806631 5.486733 5.031122 11.068431 19 C 5.625741 5.331713 4.734177 4.992351 11.293966 20 C 4.743539 4.250769 3.527708 4.467451 11.367401 21 C 5.769489 4.326772 3.756236 2.409192 9.955762 22 C 7.077668 5.391910 5.045287 1.301681 8.877497 23 C 9.189886 7.256660 7.183182 2.307312 7.766952 24 C 9.292468 7.565833 7.256956 1.377049 6.865335 25 C 10.617378 8.978898 8.587026 2.459739 5.389557 26 C 11.798590 10.040433 9.745865 3.737154 4.831675 27 C 13.030620 11.342108 10.983559 4.876929 3.509230 28 C 13.200130 11.688700 11.194742 5.074865 2.595172 29 C 12.164451 10.800135 10.209996 4.230267 3.509769 30 C 10.839128 9.426693 8.869434 2.846777 4.832412 31 C 14.557361 13.094486 12.565617 6.476663 1.159966 32 H 2.151185 2.100264 3.131441 8.553474 16.144421 33 H 2.151178 3.228105 2.128614 7.335673 14.520295 34 H 5.850268 4.195899 4.458915 4.069944 11.129651 35 H 7.382826 6.886315 6.570847 5.484795 10.804312 36 H 6.016504 4.872725 4.029776 2.577219 9.737194 37 H 10.051818 8.035553 8.076230 3.350278 7.729559 38 H 11.845923 9.956379 9.789158 4.091033 5.632956 39 H 13.942101 12.180274 11.882345 5.838991 3.492016 40 H 12.476998 11.272805 10.588674 4.863129 3.493099 41 H 10.060385 8.800693 8.150226 2.481285 5.648259 42 H 3.934261 3.308052 2.069298 4.967654 12.173534 43 H 4.155933 2.792601 2.085235 5.152040 12.516924 11 12 13 14 15 11 C 0.000000 12 C 2.093302 0.000000 13 C 3.481077 2.536641 0.000000 14 C 4.054281 3.612712 1.517827 0.000000 15 C 4.643999 4.113976 2.696429 1.578324 0.000000 16 C 5.019842 5.026848 3.890678 2.589557 1.476083 17 C 5.721748 5.710046 4.983780 3.826370 2.448075 18 C 6.284445 5.842036 5.305702 4.376503 2.812282 19 C 5.785615 4.941531 4.521238 3.907109 2.443110 20 C 4.862380 3.895731 3.188326 2.690166 1.467043 21 C 5.469370 4.785196 2.599141 1.466897 1.586627 22 C 6.605789 6.171584 3.887945 2.619250 2.679488 23 C 8.505286 8.404463 6.089162 4.792295 4.887737 24 C 8.790985 8.375556 6.051419 4.834492 4.711823 25 C 10.188113 9.646507 7.337565 6.189720 5.936152 26 C 11.279366 10.864888 8.501046 7.333033 7.177814 27 C 12.568749 12.057639 9.712392 8.584548 8.342958 28 C 12.871300 12.165807 9.908611 8.852447 8.460597 29 C 11.936275 11.098847 8.937720 7.939807 7.444946 30 C 10.573248 9.795550 7.608761 6.570284 6.116030 31 C 14.266204 13.502245 11.270865 10.247554 9.814396 32 H 1.080251 3.137530 4.463213 4.870470 5.410232 33 H 3.151414 1.079555 2.875709 4.062298 4.425637 34 H 5.110757 5.456506 4.160193 2.758194 2.217417 35 H 7.334951 6.888586 6.353278 5.388013 3.813796 36 H 5.941030 4.880036 2.756697 2.174996 2.211820 37 H 9.280403 9.329007 7.030756 5.733089 5.866240 38 H 11.216860 10.978479 8.584765 7.386887 7.377857 39 H 13.423296 12.993791 10.616859 9.475922 9.293040 40 H 12.356881 11.378333 9.333107 8.420212 7.823225 41 H 9.893790 8.989681 6.915182 5.949796 5.385989 42 H 4.146671 2.666695 1.086042 2.177876 2.916873 43 H 3.904584 3.175675 1.092815 2.119459 3.568018 16 17 18 19 20 16 C 0.000000 17 C 1.347087 0.000000 18 C 2.412408 1.445816 0.000000 19 C 2.785115 2.390137 1.354024 0.000000 20 C 2.439497 2.727636 2.345830 1.339278 0.000000 21 C 2.638900 3.742421 4.076970 3.661691 2.644593 22 C 3.097620 4.147910 4.668401 4.602487 3.857310 23 C 4.748981 5.610382 6.344397 6.643060 6.123962 24 C 4.807557 5.544067 5.973708 6.150881 5.718675 25 C 6.038052 6.587920 6.825519 7.026143 6.757293 26 C 7.156491 7.707521 8.054274 8.350292 8.086485 27 C 8.341461 8.779794 8.992171 9.290386 9.129862 28 C 8.567426 8.885782 8.871282 9.091157 9.040255 29 C 7.668284 7.944455 7.781178 7.899309 7.880922 30 C 6.362115 6.744298 6.681550 6.776667 6.651660 31 C 9.921978 10.163133 10.063061 10.286839 10.311460 32 H 5.544061 6.167218 6.855771 6.516197 5.702033 33 H 5.513094 6.111915 5.998917 4.917397 3.920899 34 H 1.082055 2.112295 3.396562 3.867098 3.430303 35 H 3.310424 2.180536 1.088828 2.160891 3.326611 36 H 3.477727 4.396514 4.396487 3.718416 2.709017 37 H 5.580268 6.387119 7.208025 7.611940 7.135806 38 H 7.261680 7.903920 8.429824 8.778633 8.433431 39 H 9.227679 9.676452 9.959575 10.307922 10.138661 40 H 8.124607 8.295538 7.945205 7.988342 8.068198 41 H 5.768617 6.109832 5.892129 5.863205 5.760062 42 H 4.309646 5.251517 5.279779 4.283443 2.976544 43 H 4.675729 5.871718 6.293907 5.559939 4.225048 21 22 23 24 25 21 C 0.000000 22 C 1.477375 0.000000 23 C 3.889198 2.423756 0.000000 24 C 3.612510 2.217045 1.367503 0.000000 25 C 4.864939 3.588827 2.539504 1.475931 0.000000 26 C 6.093758 4.720970 3.028308 2.508313 1.400623 27 C 7.279712 5.973784 4.409528 3.779536 2.421898 28 C 7.451862 6.309454 5.208974 4.270187 2.794386 29 C 6.493242 5.522121 4.950375 3.765448 2.422076 30 C 5.133551 4.137284 3.768346 2.486331 1.400062 31 C 8.830067 7.727410 6.620043 5.705377 4.229591 32 H 6.294348 7.318695 9.048524 9.452974 10.877792 33 H 5.002631 6.455981 8.792317 8.602977 9.779332 34 H 2.952151 3.060530 4.297395 4.659077 5.982136 35 H 4.928306 5.331681 6.762667 6.306978 6.969907 36 H 1.085145 2.130503 4.480362 3.914738 4.954261 37 H 4.931761 3.482761 1.080107 2.211426 2.943394 38 H 6.288077 4.840138 2.737410 2.738077 2.162775 39 H 8.220289 6.864999 5.070589 4.653097 3.404448 40 H 6.954399 6.157935 5.889677 4.632832 3.404753 41 H 4.485511 3.744860 4.035336 2.679263 2.147725 42 H 2.758848 4.154217 6.485531 6.219599 7.373930 43 H 3.083597 4.120995 6.095967 6.161856 7.454824 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408064 1.399826 0.000000 29 C 2.788517 2.425980 1.399180 0.000000 30 C 2.413287 2.788191 2.407810 1.386031 0.000000 31 C 3.719892 2.453862 1.435205 2.454123 3.720348 32 H 11.912105 13.226848 13.596286 12.710324 11.338207 33 H 11.050613 12.175319 12.169718 11.034550 9.786374 34 H 6.956042 8.214031 8.614286 7.860257 6.535396 35 H 8.152424 8.969503 8.755838 7.674846 6.708281 36 H 6.255697 7.326243 7.329278 6.260755 4.973021 37 H 2.922536 4.252440 5.282188 5.303464 4.304116 38 H 1.084262 2.131099 3.384616 3.872617 3.402112 39 H 2.146635 1.083922 2.157583 3.407956 3.872098 40 H 3.872559 3.408123 2.157008 1.084048 2.147468 41 H 3.392797 3.871470 3.392128 2.144444 1.083312 42 H 8.613907 9.736944 9.785522 8.719704 7.451340 43 H 8.520938 9.750416 10.036510 9.155773 7.837363 31 32 33 34 35 31 C 0.000000 32 H 15.003496 0.000000 33 H 13.458521 4.167103 0.000000 34 H 10.000377 5.503797 6.082405 0.000000 35 H 9.857039 7.867905 6.992837 4.191309 0.000000 36 H 8.647512 6.863845 4.863195 3.961760 5.184426 37 H 6.621779 9.745598 9.770665 5.003004 7.566822 38 H 4.582930 11.781882 11.256983 6.901932 8.597752 39 H 2.675755 14.044843 13.147529 9.019836 9.924283 40 H 2.676330 13.171449 11.220851 8.440768 7.760331 41 H 4.595812 10.702704 8.914711 6.097949 5.948887 42 H 11.094621 5.195789 2.573343 4.785802 6.274769 43 H 11.401879 4.811194 3.530234 4.753474 7.328380 36 37 38 39 40 36 H 0.000000 37 H 5.552218 0.000000 38 H 6.591508 2.279850 0.000000 39 H 8.314726 4.705793 2.453742 0.000000 40 H 6.592952 6.321025 4.956630 4.303301 0.000000 41 H 4.197265 4.776277 4.296342 4.955379 2.475247 42 H 2.491486 7.490687 8.824170 10.690738 9.000510 43 H 3.228718 6.971369 8.520576 10.600315 9.615161 41 42 43 41 H 0.000000 42 H 6.660281 0.000000 43 H 7.240433 1.775697 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259812 0.0643888 0.0619693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9837949039 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9496438242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000389 0.000158 -0.000112 Rot= 1.000000 -0.000003 -0.000004 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3328 1225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1988 746. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498358 A.U. after 7 cycles NFock= 7 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 -0.000005668 -0.000000788 0.000006379 2 9 0.000008741 0.000003136 0.000000095 3 9 0.000012296 -0.000007350 -0.000004833 4 8 -0.000003472 -0.000009355 -0.000025325 5 1 0.000001977 0.000006888 0.000022948 6 7 0.000000663 0.000023186 -0.000000378 7 7 -0.000020239 -0.000005047 0.000003685 8 7 0.000002319 0.000004013 -0.000011845 9 7 0.000006254 0.000008658 -0.000000587 10 7 0.000007118 0.000003093 0.000017235 11 6 0.000012934 -0.000016677 0.000015969 12 6 -0.000000727 0.000014470 -0.000011722 13 6 0.000016625 0.000004437 -0.000004680 14 6 -0.000014378 0.000011833 0.000011262 15 6 0.000009401 -0.000005202 -0.000039520 16 6 0.000007083 0.000007185 0.000005369 17 6 -0.000023757 -0.000011151 -0.000001516 18 6 -0.000007257 0.000000070 0.000005907 19 6 0.000007723 0.000019647 -0.000008870 20 6 -0.000014023 -0.000024925 0.000020575 21 6 0.000017826 0.000000458 0.000015227 22 6 0.000005136 0.000008066 -0.000008882 23 6 -0.000001291 -0.000013032 0.000001856 24 6 -0.000003902 -0.000007717 0.000000383 25 6 -0.000000415 -0.000006492 -0.000002062 26 6 -0.000004174 -0.000014737 0.000003791 27 6 -0.000003701 -0.000015805 0.000008655 28 6 0.000009688 0.000001651 0.000006305 29 6 0.000006261 0.000013937 -0.000006942 30 6 -0.000000219 0.000015418 0.000005932 31 6 -0.000016781 -0.000011404 -0.000031804 32 1 0.000000144 0.000002257 0.000006420 33 1 -0.000001126 -0.000002870 0.000004806 34 1 0.000004310 0.000001592 -0.000001398 35 1 -0.000003260 -0.000005810 -0.000000112 36 1 -0.000004848 -0.000004074 -0.000002921 37 1 0.000003965 0.000003048 -0.000000738 38 1 0.000000126 0.000005781 0.000002693 39 1 0.000002939 -0.000002374 -0.000005169 40 1 -0.000000251 -0.000003580 -0.000002611 41 1 -0.000003953 -0.000000485 0.000005455 42 1 0.000000247 0.000000273 0.000000416 43 1 -0.000010334 0.000009780 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039520 RMS 0.000010346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024929 RMS 0.000006658 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= -4.72D-08 DEPred=-4.92D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 2.94D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00281 0.00981 0.01055 0.01099 Eigenvalues --- 0.01167 0.01455 0.01517 0.01677 0.01789 Eigenvalues --- 0.01818 0.01846 0.01900 0.02010 0.02089 Eigenvalues --- 0.02099 0.02134 0.02157 0.02160 0.02186 Eigenvalues --- 0.02188 0.02210 0.02215 0.02217 0.02279 Eigenvalues --- 0.02333 0.02371 0.02393 0.02432 0.02507 Eigenvalues --- 0.02534 0.02649 0.02826 0.03017 0.03721 Eigenvalues --- 0.04173 0.04692 0.05331 0.05767 0.06641 Eigenvalues --- 0.07597 0.08706 0.09181 0.10026 0.12068 Eigenvalues --- 0.12871 0.15374 0.15877 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16009 0.16057 0.16198 Eigenvalues --- 0.16759 0.17237 0.18003 0.20269 0.20984 Eigenvalues --- 0.21999 0.22724 0.22835 0.23244 0.23395 Eigenvalues --- 0.23843 0.23929 0.24314 0.24659 0.24745 Eigenvalues --- 0.24974 0.25002 0.25011 0.25828 0.26451 Eigenvalues --- 0.28409 0.30176 0.30643 0.31008 0.31831 Eigenvalues --- 0.33023 0.33325 0.34393 0.34840 0.34981 Eigenvalues --- 0.35068 0.35103 0.35236 0.35336 0.35404 Eigenvalues --- 0.35423 0.35459 0.35584 0.35669 0.35744 Eigenvalues --- 0.35927 0.35975 0.36429 0.40099 0.41674 Eigenvalues --- 0.42033 0.42563 0.44574 0.45803 0.46487 Eigenvalues --- 0.46696 0.47412 0.47946 0.48972 0.49263 Eigenvalues --- 0.49906 0.51087 0.51332 0.52392 0.54417 Eigenvalues --- 0.54980 0.56366 0.57062 0.58298 0.60015 Eigenvalues --- 0.63734 0.66878 1.29044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.00774861D-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: 1.37656 -0.20889 -0.16767 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048232 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29221 0.00001 -0.00003 0.00003 0.00000 3.29221 R2 3.23929 -0.00001 0.00002 -0.00002 0.00000 3.23929 R3 2.53850 -0.00001 -0.00001 -0.00002 -0.00003 2.53848 R4 2.55192 0.00001 0.00002 0.00001 0.00003 2.55196 R5 1.84826 -0.00002 0.00004 -0.00004 -0.00000 1.84825 R6 2.59846 0.00001 -0.00006 0.00003 -0.00003 2.59843 R7 2.56067 0.00002 -0.00003 0.00003 -0.00000 2.56067 R8 2.50057 -0.00001 -0.00003 0.00000 -0.00003 2.50054 R9 2.55983 -0.00000 0.00003 0.00000 0.00003 2.55986 R10 2.49618 -0.00001 0.00001 -0.00002 -0.00000 2.49618 R11 2.53247 0.00000 0.00003 -0.00001 0.00003 2.53249 R12 2.74568 -0.00001 -0.00001 -0.00000 -0.00001 2.74566 R13 2.45982 0.00001 -0.00001 0.00001 0.00000 2.45982 R14 2.60225 0.00001 -0.00000 0.00002 0.00002 2.60226 R15 2.19202 0.00001 -0.00001 0.00001 0.00000 2.19202 R16 2.04138 -0.00000 0.00001 -0.00001 -0.00000 2.04138 R17 2.04006 -0.00000 0.00000 -0.00001 -0.00000 2.04006 R18 2.86828 -0.00000 0.00001 0.00002 0.00003 2.86831 R19 2.05232 -0.00000 0.00000 -0.00001 -0.00000 2.05232 R20 2.06512 -0.00001 0.00001 -0.00003 -0.00002 2.06510 R21 2.98260 -0.00002 0.00009 -0.00013 -0.00004 2.98256 R22 2.77203 -0.00001 -0.00002 0.00001 -0.00001 2.77202 R23 2.78939 -0.00001 0.00000 0.00001 0.00001 2.78941 R24 2.77231 -0.00002 -0.00004 -0.00001 -0.00005 2.77226 R25 2.99829 0.00001 0.00003 0.00004 0.00006 2.99835 R26 2.54563 0.00001 0.00001 -0.00000 0.00001 2.54563 R27 2.04479 -0.00000 -0.00000 -0.00000 -0.00001 2.04478 R28 2.73220 0.00001 -0.00002 0.00004 0.00002 2.73222 R29 2.55874 0.00002 0.00001 -0.00001 -0.00001 2.55873 R30 2.05759 -0.00000 0.00001 -0.00001 0.00000 2.05759 R31 2.53087 0.00001 0.00002 -0.00002 -0.00000 2.53087 R32 2.79183 0.00000 0.00001 -0.00000 0.00000 2.79184 R33 2.05063 -0.00001 0.00001 -0.00002 -0.00001 2.05062 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04111 -0.00000 0.00001 -0.00001 -0.00000 2.04110 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64679 0.00001 -0.00000 0.00001 0.00001 2.64680 R38 2.64573 0.00002 0.00001 0.00002 0.00003 2.64577 R39 2.61820 -0.00001 -0.00002 -0.00000 -0.00002 2.61818 R40 2.04896 -0.00001 0.00001 -0.00002 -0.00001 2.04895 R41 2.64529 0.00001 0.00001 0.00001 0.00002 2.64531 R42 2.04832 -0.00000 0.00001 -0.00001 -0.00000 2.04831 R43 2.64407 0.00001 -0.00000 0.00001 0.00001 2.64408 R44 2.71214 -0.00001 -0.00000 -0.00002 -0.00002 2.71212 R45 2.61922 -0.00001 -0.00001 -0.00001 -0.00003 2.61919 R46 2.04855 -0.00000 0.00001 -0.00001 0.00000 2.04856 R47 2.04716 -0.00001 0.00000 -0.00001 -0.00001 2.04715 A1 1.55424 0.00001 0.00001 0.00001 0.00003 1.55427 A2 1.86630 -0.00001 0.00005 -0.00004 0.00001 1.86631 A3 1.79428 -0.00001 0.00005 -0.00000 0.00005 1.79433 A4 1.79377 -0.00001 0.00002 -0.00001 0.00001 1.79378 A5 1.91043 0.00001 -0.00003 0.00002 -0.00000 1.91043 A6 2.09534 -0.00002 -0.00002 -0.00003 -0.00004 2.09530 A7 2.27713 0.00000 0.00004 0.00001 0.00004 2.27717 A8 1.94927 -0.00000 0.00001 -0.00001 0.00000 1.94927 A9 2.00020 0.00001 -0.00003 0.00001 -0.00003 2.00018 A10 2.15903 -0.00000 0.00002 0.00002 0.00004 2.15907 A11 2.12395 -0.00001 0.00001 -0.00002 -0.00001 2.12394 A12 1.92605 -0.00001 -0.00001 -0.00001 -0.00003 1.92603 A13 2.21296 0.00001 -0.00001 0.00004 0.00004 2.21299 A14 2.14417 -0.00000 0.00002 -0.00003 -0.00001 2.14416 A15 1.92408 -0.00002 -0.00001 -0.00003 -0.00003 1.92405 A16 1.89036 0.00001 0.00001 0.00001 0.00002 1.89038 A17 1.90542 0.00001 -0.00001 0.00003 0.00002 1.90544 A18 1.96291 0.00001 0.00000 0.00001 0.00001 1.96291 A19 1.87512 0.00000 -0.00000 -0.00002 -0.00002 1.87510 A20 1.90534 -0.00000 0.00001 -0.00000 0.00001 1.90535 A21 1.97557 0.00001 0.00002 0.00001 0.00004 1.97560 A22 2.00371 0.00000 -0.00003 0.00001 -0.00002 2.00370 A23 2.00862 -0.00000 0.00003 -0.00001 0.00002 2.00864 A24 2.11383 -0.00002 -0.00002 -0.00003 -0.00005 2.11379 A25 2.11355 -0.00001 -0.00001 -0.00003 -0.00004 2.11351 A26 2.02298 0.00001 -0.00003 0.00008 0.00005 2.02303 A27 2.16527 -0.00001 0.00004 -0.00001 0.00003 2.16530 A28 1.95420 0.00000 0.00003 -0.00003 -0.00000 1.95420 A29 2.07615 0.00000 -0.00001 -0.00003 -0.00004 2.07611 A30 2.09356 -0.00000 -0.00003 -0.00002 -0.00004 2.09352 A31 2.09765 0.00000 -0.00005 0.00003 -0.00002 2.09763 A32 2.08361 -0.00000 0.00003 -0.00003 -0.00001 2.08360 A33 2.10181 0.00000 0.00002 0.00000 0.00003 2.10184 A34 2.10702 0.00001 0.00001 0.00003 0.00004 2.10706 A35 2.07533 0.00000 -0.00004 0.00002 -0.00002 2.07530 A36 2.08465 -0.00001 0.00004 -0.00004 -0.00000 2.08465 A37 2.04532 0.00000 0.00004 -0.00005 -0.00001 2.04531 A38 2.05973 -0.00000 -0.00003 0.00000 -0.00003 2.05971 A39 2.16490 0.00000 0.00000 0.00005 0.00005 2.16495 A40 2.11440 -0.00001 -0.00006 0.00006 0.00000 2.11440 A41 2.05775 -0.00002 0.00001 -0.00001 -0.00000 2.05774 A42 2.10986 0.00001 -0.00003 0.00003 0.00001 2.10987 A43 2.11156 0.00001 0.00002 -0.00003 -0.00001 2.11155 A44 2.19297 0.00001 -0.00001 -0.00001 -0.00002 2.19295 A45 2.02657 -0.00001 0.00002 0.00000 0.00003 2.02660 A46 2.12813 0.00001 0.00001 0.00001 0.00002 2.12814 A47 1.92589 -0.00000 0.00003 0.00002 0.00005 1.92595 A48 1.94730 -0.00000 -0.00004 0.00001 -0.00003 1.94727 A49 1.99241 -0.00000 -0.00001 -0.00001 -0.00002 1.99240 A50 2.19503 -0.00000 0.00001 -0.00001 0.00001 2.19503 A51 2.09563 0.00001 -0.00001 0.00002 0.00001 2.09564 A52 1.93172 -0.00000 -0.00002 -0.00001 -0.00003 1.93169 A53 2.10226 0.00000 0.00003 0.00001 0.00004 2.10230 A54 2.24914 0.00000 -0.00001 -0.00000 -0.00001 2.24913 A55 1.99710 0.00001 0.00001 0.00001 0.00002 1.99712 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20770 -0.00001 -0.00001 -0.00002 -0.00002 2.20768 A58 2.11810 -0.00001 -0.00000 -0.00002 -0.00002 2.11808 A59 2.08795 0.00000 -0.00000 0.00001 0.00000 2.08796 A60 2.07713 0.00000 0.00000 0.00001 0.00001 2.07714 A61 2.10745 -0.00000 0.00000 -0.00001 -0.00001 2.10744 A62 2.10262 0.00000 -0.00001 0.00002 0.00000 2.10262 A63 2.07305 -0.00000 0.00001 -0.00001 0.00000 2.07306 A64 2.08852 -0.00001 0.00001 -0.00002 -0.00001 2.08851 A65 2.09894 -0.00000 0.00001 -0.00001 0.00000 2.09894 A66 2.09571 0.00001 -0.00002 0.00003 0.00001 2.09572 A67 2.09721 0.00001 -0.00002 0.00003 0.00001 2.09723 A68 2.09241 -0.00001 0.00001 -0.00002 -0.00001 2.09240 A69 2.09356 -0.00000 0.00001 -0.00001 -0.00000 2.09356 A70 2.08829 -0.00001 0.00002 -0.00002 -0.00000 2.08829 A71 2.09555 0.00001 -0.00002 0.00002 0.00000 2.09556 A72 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A73 2.10774 -0.00000 -0.00001 0.00001 -0.00001 2.10773 A74 2.08009 0.00000 -0.00001 0.00001 0.00001 2.08010 A75 2.09535 -0.00000 0.00002 -0.00002 0.00000 2.09536 A76 3.14159 0.00000 -0.00006 0.00004 -0.00002 3.14157 A77 3.14103 0.00002 -0.00014 0.00100 0.00085 3.14189 D1 0.00636 -0.00000 0.00004 -0.00010 -0.00006 0.00630 D2 3.13182 -0.00000 0.00003 -0.00007 -0.00004 3.13178 D3 -0.00738 0.00000 -0.00005 0.00011 0.00006 -0.00731 D4 3.12305 0.00000 0.00001 0.00004 0.00004 3.12310 D5 -0.84928 0.00001 0.00030 0.00005 0.00035 -0.84893 D6 1.67823 -0.00001 0.00025 0.00004 0.00029 1.67852 D7 2.89999 0.00001 0.00024 0.00009 0.00033 2.90032 D8 -0.00800 0.00001 -0.00007 0.00017 0.00009 -0.00790 D9 3.13460 -0.00000 0.00002 -0.00005 -0.00003 3.13457 D10 0.00696 -0.00000 0.00005 -0.00004 0.00000 0.00697 D11 -3.13278 -0.00000 0.00002 -0.00011 -0.00009 -3.13288 D12 -0.00090 0.00001 -0.00003 0.00017 0.00014 -0.00075 D13 3.11767 0.00000 -0.00025 0.00019 -0.00006 3.11762 D14 0.00562 -0.00001 0.00007 -0.00021 -0.00015 0.00548 D15 -3.13695 0.00000 -0.00002 -0.00001 -0.00003 -3.13698 D16 -0.00406 -0.00000 -0.00001 -0.00008 -0.00009 -0.00415 D17 3.13577 -0.00000 0.00001 -0.00002 -0.00000 3.13577 D18 -3.11946 0.00000 0.00024 -0.00011 0.00014 -3.11932 D19 0.02038 0.00000 0.00027 -0.00004 0.00023 0.02060 D20 -0.84083 0.00000 -0.00031 -0.00002 -0.00033 -0.84116 D21 -2.99524 0.00000 -0.00031 -0.00002 -0.00033 -2.99557 D22 1.21512 -0.00000 -0.00032 -0.00004 -0.00036 1.21475 D23 2.27222 -0.00000 -0.00058 0.00000 -0.00058 2.27164 D24 0.11782 0.00000 -0.00059 0.00000 -0.00058 0.11724 D25 -1.95501 -0.00001 -0.00060 -0.00002 -0.00061 -1.95562 D26 -0.00344 0.00000 -0.00002 0.00006 0.00004 -0.00339 D27 -3.12990 0.00000 -0.00001 0.00004 0.00003 -3.12988 D28 -0.00250 0.00000 -0.00002 0.00002 0.00001 -0.00249 D29 -3.13471 -0.00000 -0.00003 -0.00002 -0.00005 -3.13476 D30 1.17828 -0.00000 -0.00003 -0.00005 -0.00008 1.17820 D31 -1.30606 0.00000 0.00002 -0.00005 -0.00003 -1.30609 D32 -2.61168 0.00000 0.00004 -0.00008 -0.00004 -2.61172 D33 -2.99331 -0.00000 -0.00002 -0.00005 -0.00007 -2.99338 D34 0.80553 0.00000 0.00003 -0.00005 -0.00002 0.80551 D35 -0.50008 -0.00000 0.00005 -0.00008 -0.00003 -0.50011 D36 -0.89626 -0.00000 -0.00001 -0.00006 -0.00007 -0.89633 D37 2.90258 0.00000 0.00004 -0.00006 -0.00002 2.90256 D38 1.59696 -0.00000 0.00006 -0.00009 -0.00003 1.59693 D39 -0.03253 0.00000 0.00005 0.00007 0.00012 -0.03241 D40 -2.58314 0.00000 -0.00003 -0.00001 -0.00004 -2.58317 D41 2.44205 0.00000 0.00001 0.00007 0.00009 2.44213 D42 -0.10856 -0.00000 -0.00006 -0.00001 -0.00007 -0.10863 D43 0.08152 -0.00000 0.00008 -0.00006 0.00002 0.08154 D44 2.67874 -0.00000 0.00001 -0.00004 -0.00002 2.67872 D45 -2.40035 -0.00001 0.00001 -0.00004 -0.00002 -2.40037 D46 0.19687 -0.00001 -0.00006 -0.00001 -0.00007 0.19680 D47 -2.87205 0.00000 -0.00007 -0.00019 -0.00026 -2.87231 D48 0.28588 0.00000 -0.00004 -0.00020 -0.00025 0.28564 D49 -0.25144 -0.00000 0.00000 -0.00012 -0.00012 -0.25155 D50 2.90650 -0.00000 0.00002 -0.00013 -0.00010 2.90640 D51 2.31376 -0.00000 -0.00002 -0.00024 -0.00026 2.31351 D52 -0.81148 -0.00000 0.00000 -0.00025 -0.00025 -0.81173 D53 0.01537 0.00001 0.00006 0.00032 0.00038 0.01575 D54 3.06161 0.00000 0.00011 0.00018 0.00029 3.06190 D55 -2.55529 0.00000 0.00001 0.00021 0.00022 -2.55507 D56 0.49095 0.00000 0.00006 0.00007 0.00013 0.49108 D57 1.16913 -0.00000 0.00002 0.00033 0.00036 1.16949 D58 -2.06782 -0.00000 0.00008 0.00019 0.00027 -2.06755 D59 -0.23783 0.00001 -0.00004 0.00016 0.00012 -0.23771 D60 -2.57450 0.00000 -0.00002 0.00011 0.00009 -2.57441 D61 2.28092 0.00001 -0.00005 0.00003 -0.00002 2.28090 D62 -0.05574 0.00000 -0.00003 -0.00002 -0.00005 -0.05579 D63 3.12859 -0.00000 -0.00001 -0.00002 -0.00003 3.12856 D64 -0.20743 0.00000 0.00003 0.00003 0.00007 -0.20736 D65 -0.02952 -0.00000 -0.00003 -0.00001 -0.00004 -0.02956 D66 2.91765 0.00000 0.00001 0.00004 0.00005 2.91770 D67 -2.85097 0.00000 -0.00007 0.00015 0.00008 -2.85089 D68 0.45753 0.00000 -0.00015 0.00016 0.00001 0.45754 D69 0.48151 -0.00000 -0.00011 0.00009 -0.00002 0.48149 D70 -2.49317 -0.00000 -0.00020 0.00010 -0.00010 -2.49327 D71 -0.24871 -0.00000 0.00018 -0.00015 0.00003 -0.24869 D72 2.71494 -0.00000 0.00027 -0.00017 0.00010 2.71504 D73 2.79693 -0.00000 -0.00009 -0.00009 -0.00018 2.79675 D74 -0.24646 0.00000 -0.00015 0.00006 -0.00009 -0.24655 D75 -0.04840 0.00000 -0.00024 -0.00017 -0.00041 -0.04881 D76 3.07618 -0.00000 -0.00025 -0.00014 -0.00039 3.07579 D77 1.28877 -0.00000 -0.00020 -0.00025 -0.00045 1.28832 D78 -1.86983 -0.00001 -0.00021 -0.00022 -0.00043 -1.87026 D79 -2.66635 -0.00000 -0.00019 -0.00019 -0.00038 -2.66673 D80 0.45823 -0.00000 -0.00020 -0.00016 -0.00036 0.45787 D81 0.00724 -0.00000 0.00005 -0.00010 -0.00005 0.00719 D82 3.13864 0.00000 0.00006 -0.00005 0.00001 3.13865 D83 -3.12199 -0.00000 -0.00001 -0.00002 -0.00003 -3.12202 D84 0.00940 0.00000 0.00000 0.00003 0.00003 0.00944 D85 -2.95186 -0.00000 -0.00003 -0.00004 -0.00007 -2.95193 D86 0.19038 -0.00000 -0.00003 -0.00005 -0.00008 0.19030 D87 0.20036 -0.00000 -0.00004 -0.00009 -0.00014 0.20022 D88 -2.94059 -0.00000 -0.00004 -0.00010 -0.00014 -2.94073 D89 -3.13190 -0.00000 0.00000 -0.00002 -0.00001 -3.13191 D90 0.02192 -0.00000 0.00001 -0.00003 -0.00002 0.02190 D91 0.00905 -0.00000 0.00000 -0.00001 -0.00001 0.00905 D92 -3.12031 -0.00000 0.00001 -0.00002 -0.00001 -3.12032 D93 3.13390 0.00000 -0.00000 0.00002 0.00002 3.13392 D94 -0.00648 0.00000 -0.00002 0.00003 0.00001 -0.00647 D95 -0.00706 0.00000 -0.00000 0.00001 0.00001 -0.00705 D96 3.13574 0.00000 -0.00002 0.00002 0.00000 3.13574 D97 -0.00485 0.00000 -0.00000 0.00001 0.00001 -0.00484 D98 -3.14021 -0.00000 0.00000 -0.00001 -0.00001 -3.14022 D99 3.12472 0.00000 -0.00001 0.00002 0.00001 3.12473 D100 -0.01065 0.00000 -0.00001 0.00000 -0.00000 -0.01065 D101 -0.00145 -0.00000 -0.00000 -0.00001 -0.00002 -0.00146 D102 -3.13985 -0.00000 0.00000 -0.00004 -0.00004 -3.13989 D103 3.13393 0.00000 -0.00001 0.00001 0.00000 3.13393 D104 -0.00447 -0.00000 -0.00000 -0.00002 -0.00002 -0.00450 D105 0.00340 0.00000 0.00000 0.00002 0.00002 0.00342 D106 -3.13999 0.00000 0.00001 -0.00000 0.00000 -3.13999 D107 -3.14138 0.00000 0.00000 0.00004 0.00005 -3.14133 D108 -0.00159 0.00000 0.00000 0.00003 0.00003 -0.00156 D109 0.00091 -0.00000 -0.00000 -0.00002 -0.00002 0.00089 D110 3.14128 -0.00000 0.00001 -0.00002 -0.00001 3.14127 D111 -3.13888 0.00000 -0.00000 0.00000 -0.00000 -3.13888 D112 0.00149 0.00000 0.00001 -0.00000 0.00001 0.00150 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002518 0.000006 NO RMS Displacement 0.000482 0.000004 NO Predicted change in Energy=-2.954371D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731324 5.239044 7.315835 2 9 0 -1.079393 8.017525 3.887581 3 9 0 3.945746 9.708076 4.073049 4 8 0 3.113458 5.631991 4.849540 5 1 0 3.280353 5.418384 3.909802 6 7 0 5.201605 7.490163 0.926710 7 7 0 4.345296 6.051106 2.432410 8 7 0 4.955610 7.084256 3.060994 9 7 0 2.068437 7.503937 8.474342 10 7 0 -0.545231 9.412776 15.371433 11 6 0 4.516990 6.343428 1.155734 12 6 0 5.455079 7.929536 2.148854 13 6 0 4.961446 7.151781 4.512353 14 6 0 3.563723 6.914914 5.054672 15 6 0 2.451431 8.030452 4.957618 16 6 0 1.093696 7.559890 4.620024 17 6 0 0.155244 8.435864 4.211816 18 6 0 0.398412 9.854260 4.351254 19 6 0 1.688316 10.265575 4.332706 20 6 0 2.695352 9.394224 4.475157 21 6 0 3.122023 7.536136 6.307969 22 6 0 2.340704 6.870243 7.370405 23 6 0 1.070264 5.463888 8.881333 24 6 0 1.347727 6.719403 9.346910 25 6 0 0.942874 7.281617 10.650130 26 6 0 0.410787 6.470298 11.660281 27 6 0 0.024255 7.013265 12.874917 28 6 0 0.172192 8.387272 13.098000 29 6 0 0.709330 9.207719 12.099967 30 6 0 1.090257 8.653436 10.888063 31 6 0 -0.224697 8.954439 14.355210 32 1 0 4.135385 5.706234 0.371325 33 1 0 5.982717 8.833068 2.414677 34 1 0 0.856397 6.508766 4.718317 35 1 0 -0.441218 10.492993 4.620676 36 1 0 3.768908 8.307744 6.712552 37 1 0 0.512887 4.671656 9.359166 38 1 0 0.304579 5.401960 11.508663 39 1 0 -0.385413 6.377847 13.651642 40 1 0 0.824583 10.271329 12.274936 41 1 0 1.506592 9.282612 10.110659 42 1 0 5.363102 8.116712 4.807419 43 1 0 5.603869 6.360177 4.905899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231922 0.000000 3 F 5.949082 5.305129 0.000000 4 O 2.854350 4.918957 4.232034 0.000000 5 H 3.746027 5.075767 4.344060 0.978054 0.000000 6 N 7.611262 6.963893 4.049169 4.816820 4.108809 7 N 5.598226 5.950763 4.027998 2.745105 1.927986 8 N 5.648406 6.162426 2.988062 2.949829 2.510396 9 N 2.566228 5.586679 5.268197 4.211347 5.162684 10 N 9.353898 11.580627 12.161808 11.763953 12.726322 11 C 6.850287 6.448650 4.489755 4.015002 3.157509 12 C 6.913956 6.762414 3.023874 4.249189 3.759821 13 C 4.685270 6.134459 2.785548 2.416302 2.488736 14 C 3.358435 4.912878 2.985177 1.375030 1.905421 15 C 3.724473 3.689426 2.414511 2.490497 2.933927 16 C 3.613902 2.338422 3.612212 2.801590 3.141963 17 C 4.726375 1.343304 4.000711 4.125460 4.354619 18 C 5.644963 2.402602 3.561228 5.044533 5.308244 19 C 5.845247 3.593338 2.339705 4.875269 5.119442 20 C 5.124873 4.060695 1.350437 3.803862 4.058221 21 C 2.868182 4.872567 3.223463 2.398511 3.203302 22 C 1.742163 5.014317 4.637026 2.912933 3.868670 23 C 1.714158 6.006634 7.028594 4.523080 5.440835 24 C 2.542416 6.113944 6.595111 4.952435 5.915221 25 C 3.988895 7.096704 7.626464 6.409333 7.373430 26 C 4.704681 8.064082 8.974700 7.375187 8.331318 27 C 6.079913 9.110367 10.005648 8.709637 9.670528 28 C 6.765771 9.302419 9.870865 9.180398 10.143862 29 C 6.299427 8.488779 8.669265 8.434118 9.383391 30 C 4.982957 7.356529 7.463947 7.048847 7.997388 31 C 8.196522 10.544172 11.121304 10.608473 11.571327 32 H 7.363694 6.700749 5.454674 4.593937 3.651679 33 H 7.417055 7.260024 2.768589 4.940455 4.604154 34 H 3.020726 2.591092 4.494000 2.424928 2.778163 35 H 6.291883 2.659443 4.490150 6.026395 6.333016 36 H 3.732642 5.618782 2.993189 3.325670 4.054935 37 H 2.445756 6.608210 8.068029 5.293576 6.157276 38 H 4.431925 8.175418 9.332154 7.230950 8.160772 39 H 6.776423 9.925071 11.027185 9.501337 10.452840 40 H 7.123114 8.891146 8.793740 9.049802 9.977843 41 H 4.920568 6.856710 6.525583 6.602153 7.518585 42 H 5.269054 6.508585 2.254027 3.352090 3.524845 43 H 4.696950 6.960587 3.827720 2.595300 2.697761 6 7 8 9 10 6 N 0.000000 7 N 2.251951 0.000000 8 N 2.186422 1.354621 0.000000 9 N 8.172128 6.618138 6.149491 0.000000 10 N 15.664374 14.235042 13.683135 7.618713 0.000000 11 C 1.355046 1.320920 2.090748 7.804115 15.399126 12 C 1.323229 2.200119 1.340137 7.187648 14.595901 13 C 3.609573 2.432549 1.452941 4.918421 12.383667 14 C 4.478129 2.869369 2.437371 3.778488 11.382372 15 C 4.909540 3.725750 3.280759 3.576486 10.924210 16 C 5.524522 4.199404 4.191799 3.976055 11.032319 17 C 6.095246 5.139056 5.118080 4.764234 11.224174 18 C 6.355086 5.807223 5.486870 5.031187 11.069314 19 C 5.625560 5.332206 4.734264 4.992422 11.294666 20 C 4.743230 4.251067 3.527687 4.467626 11.367962 21 C 5.769291 4.326854 3.756206 2.409202 9.955748 22 C 7.077447 5.391955 5.045251 1.301682 8.877474 23 C 9.189657 7.256671 7.183164 2.307334 7.766914 24 C 9.292267 7.565868 7.256905 1.377059 6.865306 25 C 10.617212 8.978951 8.586966 2.459750 5.389527 26 C 11.798373 10.040403 9.745773 3.737167 4.831646 27 C 13.030428 11.342095 10.983460 4.876936 3.509211 28 C 13.200004 11.688767 11.194660 5.074863 2.595160 29 C 12.164383 10.800283 10.209947 4.230272 3.509767 30 C 10.839048 9.426849 8.869402 2.846794 4.832393 31 C 14.557248 13.094554 12.565527 6.476652 1.159968 32 H 2.151205 2.100255 3.131459 8.553532 16.144655 33 H 2.151181 3.228123 2.128619 7.335374 14.519907 34 H 5.849808 4.196098 4.458862 4.070274 11.130441 35 H 7.382671 6.886914 6.570985 5.484848 10.805390 36 H 6.016397 4.872808 4.029772 2.577132 9.736997 37 H 10.051586 8.035558 8.076224 3.350294 7.729502 38 H 11.845640 9.956263 9.789041 4.091040 5.632923 39 H 13.941876 12.180211 11.882229 5.838998 3.491994 40 H 12.476996 11.273022 10.588652 4.863141 3.493108 41 H 10.060364 8.800931 8.150231 2.481307 5.648245 42 H 3.934279 3.308070 2.069304 4.967558 12.173191 43 H 4.156036 2.792433 2.085235 5.151820 12.516277 11 12 13 14 15 11 C 0.000000 12 C 2.093331 0.000000 13 C 3.481073 2.536672 0.000000 14 C 4.054260 3.612543 1.517842 0.000000 15 C 4.644017 4.113543 2.696385 1.578302 0.000000 16 C 5.019963 5.026428 3.890711 2.589584 1.476090 17 C 5.722128 5.709679 4.983850 3.826411 2.448072 18 C 6.284900 5.841661 5.305715 4.376498 2.812266 19 C 5.785999 4.941133 4.521213 3.907085 2.443079 20 C 4.862539 3.895265 3.188277 2.690145 1.467017 21 C 5.469369 4.784992 2.599123 1.466891 1.586660 22 C 6.605746 6.171388 3.887931 2.619235 2.679531 23 C 8.505197 8.404302 6.089192 4.792301 4.887782 24 C 8.790958 8.375367 6.051351 4.834477 4.711995 25 C 10.188133 9.646320 7.337443 6.189707 5.936430 26 C 11.279295 10.864691 8.500928 7.332991 7.178022 27 C 12.568715 12.057439 9.712235 8.584506 8.343230 28 C 12.871374 12.165616 9.908416 8.852426 8.460973 29 C 11.936442 11.098673 8.937519 7.939817 7.445403 30 C 10.573404 9.795381 7.608597 6.570308 6.116461 31 C 14.266293 13.502052 11.270646 10.247526 9.814792 32 H 1.080249 3.137559 4.463194 4.870467 5.410340 33 H 3.151444 1.079553 2.875755 4.062071 4.425011 34 H 5.110702 5.456061 4.160206 2.758206 2.217414 35 H 7.335430 6.888217 6.353283 5.388000 3.813798 36 H 5.941076 4.879913 2.756678 2.175004 2.211884 37 H 9.280299 9.328861 7.030810 5.733104 5.866267 38 H 11.216680 10.978266 8.584675 7.386816 7.377950 39 H 13.423206 12.993584 10.616707 9.475865 9.293269 40 H 12.357140 11.378182 9.332893 8.420251 7.823766 41 H 9.894037 8.989533 6.915018 5.949856 5.386507 42 H 4.146715 2.666733 1.086040 2.177893 2.916818 43 H 3.904526 3.175897 1.092805 2.119449 3.567963 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412423 1.445828 0.000000 19 C 2.785113 2.390139 1.354022 0.000000 20 C 2.439481 2.727627 2.345829 1.339278 0.000000 21 C 2.638907 3.742345 4.076822 3.661559 2.644568 22 C 3.097617 4.147781 4.668203 4.602336 3.857293 23 C 4.748950 5.610196 6.344159 6.642905 6.123956 24 C 4.807744 5.544136 5.973701 6.150900 5.718806 25 C 6.038407 6.588212 6.825743 7.026345 6.757557 26 C 7.156730 7.707683 8.054391 8.350422 8.086692 27 C 8.341808 8.780106 8.992445 9.290639 9.130153 28 C 8.567952 8.886333 8.871797 9.091591 9.040669 29 C 7.668938 7.945168 7.781852 7.899861 7.881420 30 C 6.362717 6.744914 6.682103 6.777121 6.652102 31 C 9.922538 10.163745 10.063651 10.287335 10.311912 32 H 5.544309 6.167802 6.856451 6.516770 5.702316 33 H 5.512446 6.111213 5.998135 4.916584 3.920108 34 H 1.082051 2.112313 3.396589 3.867092 3.430270 35 H 3.310446 2.180530 1.088828 2.160916 3.326641 36 H 3.477746 4.396437 4.396325 3.718283 2.709040 37 H 5.580206 6.386892 7.207750 7.611758 7.135779 38 H 7.261730 7.903851 8.429726 8.778601 8.433515 39 H 9.227953 9.676676 9.959771 10.308120 10.138911 40 H 8.125392 8.296436 7.946087 7.989060 8.068806 41 H 5.769343 6.110603 5.892842 5.863785 5.760598 42 H 4.309639 5.251513 5.279706 4.283342 2.976462 43 H 4.675756 5.871775 6.293888 5.559878 4.224979 21 22 23 24 25 21 C 0.000000 22 C 1.477377 0.000000 23 C 3.889232 2.423790 0.000000 24 C 3.612526 2.217054 1.367504 0.000000 25 C 4.864960 3.588837 2.539490 1.475931 0.000000 26 C 6.093772 4.720972 3.028254 2.508305 1.400628 27 C 7.279723 5.973780 4.409469 3.779519 2.421890 28 C 7.451876 6.309450 5.208933 4.270169 2.794367 29 C 6.493267 5.522131 4.950369 3.765447 2.422073 30 C 5.133586 4.137308 3.768366 2.486348 1.400079 31 C 8.830074 7.727396 6.619985 5.705345 4.229559 32 H 6.294377 7.318669 9.048422 9.452972 10.877858 33 H 5.002332 6.455709 8.792110 8.602707 9.779044 34 H 2.952209 3.060621 4.297466 4.659361 5.982573 35 H 4.928148 5.331454 6.762372 6.306948 6.970148 36 H 1.085139 2.130480 4.480380 3.914688 4.954182 37 H 4.931799 3.482797 1.080104 2.211420 2.943361 38 H 6.288078 4.840129 2.737330 2.738064 2.162779 39 H 8.220297 6.864991 5.070520 4.653080 3.404441 40 H 6.954438 6.157957 5.889685 4.632839 3.404756 41 H 4.485560 3.744898 4.035378 2.679289 2.147740 42 H 2.758832 4.154211 6.485576 6.219540 7.373809 43 H 3.083543 4.120947 6.095981 6.161685 7.454536 26 27 28 29 30 26 C 0.000000 27 C 1.385482 0.000000 28 C 2.408059 1.399838 0.000000 29 C 2.788535 2.426006 1.399186 0.000000 30 C 2.413315 2.788209 2.407801 1.386018 0.000000 31 C 3.719870 2.453854 1.435192 2.454114 3.720324 32 H 11.912051 13.226849 13.596438 12.710598 11.338457 33 H 11.050352 12.175039 12.169401 11.034211 9.786047 34 H 6.956358 8.214445 8.614871 7.860962 6.536059 35 H 8.152547 8.969819 8.756446 7.675641 6.708914 36 H 6.255654 7.326175 7.329163 6.260608 4.972883 37 H 2.922442 4.252340 5.282116 5.303437 4.304121 38 H 1.084258 2.131088 3.384612 3.872631 3.402136 39 H 2.146625 1.083921 2.157598 3.407981 3.872115 40 H 3.872578 3.408150 2.157017 1.084050 2.147458 41 H 3.392820 3.871483 3.392118 2.144430 1.083307 42 H 8.613815 9.736806 9.785319 8.719469 7.451141 43 H 8.520675 9.750070 10.036072 9.155306 7.836965 31 32 33 34 35 31 C 0.000000 32 H 15.003673 0.000000 33 H 13.458196 4.167136 0.000000 34 H 10.000989 5.503831 6.081800 0.000000 35 H 9.857747 7.868630 6.992047 4.191349 0.000000 36 H 8.647387 6.863915 4.862987 3.961820 5.184247 37 H 6.621685 9.745468 9.770482 5.003044 7.566476 38 H 4.582910 11.781680 11.256747 6.902052 8.597627 39 H 2.675754 14.044768 13.147265 9.020173 9.924509 40 H 2.676327 13.171844 11.220501 8.441586 7.761383 41 H 4.595788 10.703068 8.914366 6.098715 5.949697 42 H 11.094394 5.195828 2.573384 4.785793 6.274688 43 H 11.401397 4.811077 3.530567 4.753499 7.328342 36 37 38 39 40 36 H 0.000000 37 H 5.552241 0.000000 38 H 6.591498 2.279709 0.000000 39 H 8.314677 4.705675 2.453732 0.000000 40 H 6.592786 6.321013 4.956645 4.303326 0.000000 41 H 4.197091 4.776307 4.296360 4.955391 2.475236 42 H 2.491481 7.490754 8.824126 10.690620 9.000240 43 H 3.228637 6.971427 8.520396 10.599992 9.614644 41 42 43 41 H 0.000000 42 H 6.660056 0.000000 43 H 7.240016 1.775692 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259767 0.0643866 0.0619692 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9873025579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9531513605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000622 0.000263 -0.000173 Rot= 1.000000 -0.000005 -0.000005 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3448 2678. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2493 1743. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498359 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 0.000000108 -0.000011683 0.000007248 2 9 0.000001244 -0.000003634 0.000000907 3 9 0.000000470 -0.000001448 0.000001860 4 8 0.000000932 -0.000018253 -0.000021495 5 1 -0.000001480 0.000005280 0.000019429 6 7 0.000011355 0.000022762 -0.000025867 7 7 0.000000868 -0.000007608 0.000011114 8 7 -0.000009414 0.000002445 -0.000023547 9 7 0.000003496 0.000005611 0.000006237 10 7 -0.000020836 0.000007721 0.000002564 11 6 -0.000000534 0.000001165 0.000030801 12 6 -0.000000842 -0.000007477 0.000003693 13 6 0.000004139 0.000002595 -0.000003301 14 6 -0.000008214 0.000024955 0.000005439 15 6 0.000008056 -0.000010616 -0.000026151 16 6 0.000002367 0.000014137 0.000003612 17 6 -0.000007947 -0.000006113 -0.000003426 18 6 -0.000008789 -0.000003422 0.000004051 19 6 0.000008881 0.000017030 -0.000009914 20 6 -0.000007353 -0.000013751 0.000012211 21 6 0.000007875 -0.000007963 0.000019893 22 6 -0.000000543 0.000007349 -0.000008519 23 6 -0.000000612 -0.000000367 -0.000007616 24 6 0.000002231 -0.000003664 0.000002295 25 6 0.000000510 0.000002695 -0.000001584 26 6 0.000002945 -0.000010012 -0.000004090 27 6 -0.000006672 -0.000000928 0.000012925 28 6 -0.000014236 -0.000001294 -0.000010257 29 6 -0.000002018 0.000013582 0.000002956 30 6 0.000002384 -0.000005886 -0.000000513 31 6 0.000036537 -0.000017965 0.000001789 32 1 0.000001414 0.000003634 0.000003613 33 1 -0.000002542 -0.000000762 0.000002904 34 1 0.000002556 -0.000000098 -0.000002068 35 1 0.000000001 -0.000003738 0.000002347 36 1 -0.000003934 0.000000322 -0.000004483 37 1 0.000003250 0.000000768 -0.000003197 38 1 0.000000377 0.000003479 0.000002456 39 1 0.000001744 -0.000001490 -0.000004251 40 1 -0.000001599 -0.000004459 -0.000002220 41 1 -0.000002233 0.000000459 0.000002405 42 1 -0.000000283 0.000000503 0.000000884 43 1 -0.000003661 0.000006138 -0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036537 RMS 0.000009494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033434 RMS 0.000005306 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= -1.32D-08 DEPred=-2.95D-08 R= 4.46D-01 Trust test= 4.46D-01 RLast= 2.16D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00230 0.00948 0.01064 0.01103 Eigenvalues --- 0.01199 0.01453 0.01515 0.01672 0.01788 Eigenvalues --- 0.01821 0.01845 0.01897 0.02047 0.02095 Eigenvalues --- 0.02100 0.02150 0.02158 0.02174 0.02187 Eigenvalues --- 0.02187 0.02212 0.02215 0.02217 0.02267 Eigenvalues --- 0.02365 0.02387 0.02423 0.02483 0.02521 Eigenvalues --- 0.02611 0.02833 0.03064 0.03511 0.03885 Eigenvalues --- 0.04687 0.05304 0.05582 0.06029 0.06759 Eigenvalues --- 0.07649 0.08641 0.09162 0.09840 0.12110 Eigenvalues --- 0.12914 0.15394 0.15872 0.15965 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16021 0.16070 Eigenvalues --- 0.16697 0.17110 0.18032 0.20276 0.20982 Eigenvalues --- 0.22002 0.22644 0.22713 0.22990 0.23411 Eigenvalues --- 0.23841 0.23956 0.24199 0.24650 0.24861 Eigenvalues --- 0.24997 0.25003 0.25044 0.25842 0.26435 Eigenvalues --- 0.28559 0.30084 0.30668 0.31076 0.32567 Eigenvalues --- 0.33151 0.33476 0.34388 0.34891 0.35008 Eigenvalues --- 0.35067 0.35101 0.35242 0.35339 0.35402 Eigenvalues --- 0.35427 0.35446 0.35570 0.35698 0.35743 Eigenvalues --- 0.35924 0.35981 0.36587 0.40159 0.40440 Eigenvalues --- 0.41947 0.42558 0.44308 0.45839 0.46334 Eigenvalues --- 0.46643 0.47649 0.47939 0.48736 0.49602 Eigenvalues --- 0.50091 0.50656 0.51257 0.52254 0.54159 Eigenvalues --- 0.55095 0.55719 0.57126 0.57783 0.60166 Eigenvalues --- 0.63759 0.67004 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.44969278D-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: 1.06472 -0.02203 -0.04269 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017285 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29221 0.00001 -0.00000 0.00002 0.00002 3.29223 R2 3.23929 -0.00001 0.00000 -0.00001 -0.00001 3.23928 R3 2.53848 -0.00000 -0.00000 -0.00000 -0.00001 2.53847 R4 2.55196 0.00000 0.00000 0.00000 0.00001 2.55196 R5 1.84825 -0.00002 0.00000 -0.00003 -0.00003 1.84823 R6 2.59843 0.00001 -0.00001 0.00002 0.00002 2.59845 R7 2.56067 0.00002 -0.00000 0.00003 0.00002 2.56069 R8 2.50054 -0.00000 -0.00000 0.00000 -0.00000 2.50054 R9 2.55986 -0.00002 0.00000 -0.00001 -0.00001 2.55986 R10 2.49618 -0.00001 0.00000 -0.00001 -0.00001 2.49617 R11 2.53249 -0.00000 0.00000 -0.00001 -0.00000 2.53249 R12 2.74566 -0.00000 -0.00000 -0.00001 -0.00001 2.74565 R13 2.45982 0.00001 -0.00000 0.00001 0.00001 2.45983 R14 2.60226 0.00000 0.00000 0.00001 0.00001 2.60228 R15 2.19202 0.00001 -0.00000 0.00001 0.00001 2.19203 R16 2.04138 -0.00000 0.00000 -0.00001 -0.00001 2.04137 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05232 -0.00000 -0.00000 -0.00000 -0.00000 2.05232 R20 2.06510 -0.00001 -0.00000 -0.00001 -0.00001 2.06509 R21 2.98256 -0.00001 0.00000 -0.00008 -0.00008 2.98248 R22 2.77202 -0.00000 -0.00000 -0.00000 -0.00001 2.77202 R23 2.78941 -0.00001 0.00000 -0.00000 -0.00000 2.78940 R24 2.77226 -0.00001 -0.00001 -0.00001 -0.00002 2.77224 R25 2.99835 0.00001 0.00001 0.00005 0.00006 2.99841 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00002 0.00002 2.73224 R29 2.55873 0.00001 0.00000 0.00000 0.00000 2.55873 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53087 0.00001 0.00000 0.00000 0.00000 2.53087 R32 2.79184 -0.00000 0.00000 -0.00001 -0.00001 2.79183 R33 2.05062 -0.00000 -0.00000 -0.00001 -0.00001 2.05061 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04110 -0.00000 -0.00000 -0.00001 -0.00001 2.04110 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64680 0.00000 0.00000 0.00001 0.00001 2.64681 R38 2.64577 0.00000 0.00000 0.00001 0.00001 2.64578 R39 2.61818 0.00000 -0.00000 0.00000 -0.00000 2.61818 R40 2.04895 -0.00000 -0.00000 -0.00001 -0.00001 2.04894 R41 2.64531 -0.00000 0.00000 0.00000 0.00001 2.64532 R42 2.04831 -0.00000 0.00000 -0.00001 -0.00001 2.04831 R43 2.64408 0.00000 0.00000 0.00001 0.00001 2.64409 R44 2.71212 -0.00000 -0.00000 -0.00001 -0.00001 2.71211 R45 2.61919 0.00000 -0.00000 -0.00000 -0.00001 2.61919 R46 2.04856 -0.00000 0.00000 -0.00001 -0.00001 2.04855 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55427 -0.00000 0.00000 0.00000 0.00001 1.55427 A2 1.86631 -0.00000 0.00000 -0.00001 -0.00001 1.86631 A3 1.79433 -0.00002 0.00001 -0.00003 -0.00002 1.79431 A4 1.79378 -0.00001 0.00000 -0.00003 -0.00003 1.79375 A5 1.91043 0.00001 -0.00000 0.00003 0.00003 1.91046 A6 2.09530 -0.00002 -0.00000 -0.00003 -0.00003 2.09527 A7 2.27717 0.00000 0.00001 -0.00000 0.00000 2.27718 A8 1.94927 -0.00000 0.00000 -0.00000 -0.00000 1.94927 A9 2.00018 0.00002 -0.00001 0.00003 0.00003 2.00020 A10 2.15907 -0.00001 0.00000 -0.00001 -0.00001 2.15907 A11 2.12394 -0.00001 0.00000 -0.00002 -0.00002 2.12391 A12 1.92603 0.00000 -0.00000 -0.00000 -0.00000 1.92602 A13 2.21299 0.00000 0.00000 0.00002 0.00002 2.21302 A14 2.14416 -0.00001 -0.00000 -0.00002 -0.00002 2.14414 A15 1.92405 -0.00001 -0.00000 -0.00003 -0.00003 1.92402 A16 1.89038 0.00000 0.00000 0.00001 0.00002 1.89040 A17 1.90544 0.00000 0.00000 0.00001 0.00001 1.90545 A18 1.96291 0.00000 -0.00000 0.00000 0.00000 1.96292 A19 1.87510 0.00000 -0.00000 -0.00000 -0.00001 1.87510 A20 1.90535 -0.00000 0.00000 0.00000 0.00000 1.90535 A21 1.97560 0.00000 0.00000 0.00000 0.00001 1.97561 A22 2.00370 0.00000 -0.00000 0.00002 0.00001 2.00371 A23 2.00864 -0.00000 0.00000 -0.00001 -0.00001 2.00863 A24 2.11379 -0.00001 -0.00000 -0.00002 -0.00003 2.11376 A25 2.11351 -0.00000 -0.00000 -0.00001 -0.00002 2.11350 A26 2.02303 0.00000 0.00000 0.00005 0.00005 2.02309 A27 2.16530 -0.00000 0.00001 0.00001 0.00001 2.16532 A28 1.95420 -0.00000 0.00000 -0.00001 -0.00001 1.95418 A29 2.07611 0.00000 -0.00000 -0.00002 -0.00002 2.07609 A30 2.09352 -0.00000 -0.00000 -0.00002 -0.00003 2.09349 A31 2.09763 0.00001 -0.00000 0.00002 0.00001 2.09764 A32 2.08360 -0.00000 0.00000 -0.00002 -0.00002 2.08358 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10706 -0.00000 0.00000 0.00001 0.00001 2.10707 A35 2.07530 0.00000 -0.00000 0.00001 0.00001 2.07531 A36 2.08465 -0.00000 0.00000 -0.00002 -0.00002 2.08464 A37 2.04531 0.00000 0.00000 -0.00001 -0.00001 2.04530 A38 2.05971 -0.00000 -0.00000 -0.00000 -0.00001 2.05970 A39 2.16495 -0.00000 0.00000 0.00001 0.00002 2.16496 A40 2.11440 -0.00001 -0.00000 0.00000 -0.00000 2.11440 A41 2.05774 -0.00001 0.00000 -0.00001 -0.00001 2.05773 A42 2.10987 0.00000 -0.00000 0.00001 0.00000 2.10987 A43 2.11155 0.00001 0.00000 0.00000 0.00000 2.11155 A44 2.19295 0.00000 -0.00000 -0.00000 -0.00001 2.19295 A45 2.02660 -0.00000 0.00000 0.00000 0.00001 2.02661 A46 2.12814 0.00001 0.00000 0.00001 0.00001 2.12815 A47 1.92595 -0.00001 0.00001 -0.00000 0.00000 1.92595 A48 1.94727 -0.00000 -0.00001 0.00001 0.00001 1.94728 A49 1.99240 0.00000 -0.00000 -0.00001 -0.00001 1.99239 A50 2.19503 -0.00000 0.00000 -0.00001 -0.00000 2.19503 A51 2.09564 0.00000 0.00000 0.00001 0.00001 2.09566 A52 1.93169 0.00000 -0.00000 0.00000 -0.00000 1.93169 A53 2.10230 -0.00000 0.00000 -0.00000 0.00000 2.10230 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99712 0.00000 0.00000 0.00000 0.00001 1.99712 A56 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20768 0.00000 -0.00000 -0.00001 -0.00001 2.20767 A58 2.11808 -0.00000 -0.00000 -0.00001 -0.00001 2.11808 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 0.00000 0.00000 2.07715 A61 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10262 0.00000 -0.00000 0.00001 0.00001 2.10264 A63 2.07306 -0.00000 0.00000 -0.00001 -0.00001 2.07305 A64 2.08851 -0.00000 -0.00000 -0.00001 -0.00001 2.08850 A65 2.09894 -0.00000 0.00000 -0.00001 -0.00001 2.09893 A66 2.09572 0.00000 -0.00000 0.00002 0.00002 2.09574 A67 2.09723 0.00001 0.00000 0.00002 0.00002 2.09725 A68 2.09240 -0.00000 -0.00000 -0.00001 -0.00001 2.09239 A69 2.09356 -0.00000 0.00000 -0.00001 -0.00001 2.09355 A70 2.08829 -0.00000 0.00000 -0.00002 -0.00002 2.08827 A71 2.09556 0.00000 -0.00000 0.00002 0.00002 2.09557 A72 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10773 0.00000 -0.00000 0.00001 0.00000 2.10773 A74 2.08010 0.00000 0.00000 0.00001 0.00001 2.08011 A75 2.09536 -0.00000 0.00000 -0.00002 -0.00001 2.09534 A76 3.14157 0.00001 -0.00000 0.00001 0.00001 3.14158 A77 3.14189 -0.00003 0.00004 -0.00066 -0.00062 3.14126 D1 0.00630 0.00000 0.00000 0.00002 0.00002 0.00632 D2 3.13178 0.00000 0.00000 -0.00002 -0.00002 3.13176 D3 -0.00731 -0.00000 -0.00000 -0.00002 -0.00002 -0.00734 D4 3.12310 -0.00000 0.00000 0.00000 0.00000 3.12310 D5 -0.84893 0.00000 0.00005 0.00002 0.00006 -0.84887 D6 1.67852 -0.00001 0.00004 0.00001 0.00004 1.67856 D7 2.90032 0.00000 0.00004 0.00006 0.00010 2.90041 D8 -0.00790 -0.00000 -0.00000 0.00006 0.00006 -0.00784 D9 3.13457 -0.00000 -0.00000 -0.00001 -0.00001 3.13457 D10 0.00697 -0.00000 0.00001 -0.00006 -0.00005 0.00691 D11 -3.13288 0.00000 -0.00000 -0.00002 -0.00003 -3.13290 D12 -0.00075 -0.00000 0.00001 -0.00000 0.00000 -0.00075 D13 3.11762 -0.00000 -0.00002 0.00005 0.00002 3.11764 D14 0.00548 0.00000 -0.00000 -0.00004 -0.00004 0.00544 D15 -3.13698 0.00000 -0.00000 0.00003 0.00003 -3.13695 D16 -0.00415 0.00000 -0.00001 0.00004 0.00003 -0.00412 D17 3.13577 0.00000 0.00000 0.00001 0.00001 3.13578 D18 -3.11932 0.00000 0.00002 -0.00001 0.00001 -3.11931 D19 0.02060 -0.00000 0.00003 -0.00005 -0.00002 0.02058 D20 -0.84116 0.00000 -0.00005 0.00001 -0.00004 -0.84121 D21 -2.99557 -0.00000 -0.00005 0.00001 -0.00004 -2.99561 D22 1.21475 -0.00000 -0.00005 -0.00001 -0.00006 1.21470 D23 2.27164 0.00000 -0.00008 0.00007 -0.00001 2.27163 D24 0.11724 0.00000 -0.00008 0.00007 -0.00001 0.11723 D25 -1.95562 -0.00000 -0.00009 0.00006 -0.00003 -1.95565 D26 -0.00339 -0.00000 -0.00000 -0.00002 -0.00002 -0.00341 D27 -3.12988 -0.00000 -0.00000 0.00002 0.00002 -3.12986 D28 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D29 -3.13476 0.00000 -0.00000 -0.00001 -0.00002 -3.13478 D30 1.17820 -0.00000 -0.00001 0.00001 -0.00000 1.17820 D31 -1.30609 -0.00000 -0.00000 0.00000 -0.00000 -1.30609 D32 -2.61172 -0.00000 -0.00000 -0.00003 -0.00003 -2.61175 D33 -2.99338 -0.00000 -0.00001 0.00001 -0.00000 -2.99338 D34 0.80551 0.00000 0.00000 0.00000 0.00000 0.80551 D35 -0.50011 -0.00000 0.00000 -0.00003 -0.00003 -0.50015 D36 -0.89633 -0.00000 -0.00001 0.00001 0.00000 -0.89633 D37 2.90256 0.00000 -0.00000 0.00000 0.00000 2.90256 D38 1.59693 -0.00000 0.00000 -0.00003 -0.00003 1.59690 D39 -0.03241 -0.00000 0.00001 0.00004 0.00005 -0.03236 D40 -2.58317 -0.00000 -0.00000 -0.00004 -0.00005 -2.58322 D41 2.44213 -0.00000 0.00001 0.00004 0.00005 2.44218 D42 -0.10863 -0.00000 -0.00001 -0.00004 -0.00005 -0.10868 D43 0.08154 -0.00000 0.00001 -0.00006 -0.00005 0.08149 D44 2.67872 -0.00000 0.00000 -0.00002 -0.00002 2.67870 D45 -2.40037 -0.00000 -0.00000 -0.00002 -0.00002 -2.40040 D46 0.19680 0.00000 -0.00001 0.00002 0.00001 0.19681 D47 -2.87231 0.00000 -0.00003 -0.00013 -0.00015 -2.87246 D48 0.28564 -0.00000 -0.00002 -0.00014 -0.00016 0.28547 D49 -0.25155 0.00000 -0.00001 -0.00005 -0.00006 -0.25161 D50 2.90640 -0.00000 -0.00001 -0.00006 -0.00007 2.90633 D51 2.31351 -0.00000 -0.00002 -0.00014 -0.00017 2.31334 D52 -0.81173 -0.00000 -0.00002 -0.00016 -0.00018 -0.81191 D53 0.01575 0.00000 0.00003 0.00017 0.00020 0.01596 D54 3.06190 0.00000 0.00003 0.00012 0.00015 3.06205 D55 -2.55507 -0.00000 0.00002 0.00007 0.00009 -2.55499 D56 0.49108 -0.00000 0.00002 0.00002 0.00003 0.49111 D57 1.16949 -0.00000 0.00003 0.00017 0.00019 1.16968 D58 -2.06755 -0.00000 0.00003 0.00011 0.00014 -2.06741 D59 -0.23771 0.00000 0.00001 0.00010 0.00011 -0.23760 D60 -2.57441 0.00000 0.00001 0.00007 0.00008 -2.57433 D61 2.28090 0.00000 -0.00001 0.00000 -0.00000 2.28090 D62 -0.05579 -0.00000 -0.00001 -0.00003 -0.00003 -0.05583 D63 3.12856 0.00000 -0.00000 -0.00000 -0.00001 3.12856 D64 -0.20736 0.00000 0.00001 0.00002 0.00002 -0.20734 D65 -0.02956 0.00000 -0.00001 0.00001 0.00001 -0.02955 D66 2.91770 0.00000 0.00000 0.00003 0.00003 2.91774 D67 -2.85089 -0.00000 0.00000 0.00007 0.00007 -2.85082 D68 0.45754 0.00000 -0.00001 0.00007 0.00006 0.45760 D69 0.48149 0.00000 -0.00001 0.00005 0.00004 0.48153 D70 -2.49327 0.00000 -0.00002 0.00005 0.00003 -2.49324 D71 -0.24869 -0.00000 0.00001 -0.00008 -0.00007 -0.24876 D72 2.71504 -0.00000 0.00002 -0.00009 -0.00006 2.71498 D73 2.79675 0.00000 -0.00002 -0.00001 -0.00003 2.79672 D74 -0.24655 0.00000 -0.00002 0.00005 0.00003 -0.24652 D75 -0.04881 0.00000 -0.00005 -0.00005 -0.00010 -0.04891 D76 3.07579 -0.00000 -0.00005 -0.00009 -0.00014 3.07565 D77 1.28832 -0.00000 -0.00005 -0.00011 -0.00015 1.28817 D78 -1.87026 -0.00000 -0.00005 -0.00015 -0.00020 -1.87046 D79 -2.66673 -0.00000 -0.00004 -0.00008 -0.00012 -2.66686 D80 0.45787 -0.00000 -0.00004 -0.00013 -0.00017 0.45770 D81 0.00719 0.00000 0.00000 0.00001 0.00002 0.00721 D82 3.13865 0.00000 0.00001 0.00003 0.00004 3.13868 D83 -3.12202 0.00000 -0.00000 -0.00001 -0.00001 -3.12203 D84 0.00944 -0.00000 0.00000 0.00001 0.00001 0.00944 D85 -2.95193 -0.00000 -0.00001 -0.00005 -0.00006 -2.95199 D86 0.19030 -0.00000 -0.00001 -0.00006 -0.00007 0.19023 D87 0.20022 -0.00000 -0.00001 -0.00007 -0.00008 0.20014 D88 -2.94073 -0.00000 -0.00001 -0.00008 -0.00009 -2.94082 D89 -3.13191 -0.00000 -0.00000 -0.00002 -0.00002 -3.13193 D90 0.02190 -0.00000 -0.00000 -0.00002 -0.00003 0.02188 D91 0.00905 -0.00000 -0.00000 -0.00001 -0.00001 0.00904 D92 -3.12032 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D93 3.13392 0.00000 0.00000 0.00002 0.00002 3.13393 D94 -0.00647 0.00000 -0.00000 0.00002 0.00002 -0.00645 D95 -0.00705 0.00000 0.00000 0.00001 0.00001 -0.00705 D96 3.13574 0.00000 -0.00000 0.00001 0.00001 3.13575 D97 -0.00484 -0.00000 0.00000 -0.00001 -0.00001 -0.00484 D98 -3.14022 0.00000 -0.00000 0.00000 0.00000 -3.14022 D99 3.12473 -0.00000 0.00000 -0.00000 0.00000 3.12473 D100 -0.01065 0.00000 -0.00000 0.00001 0.00001 -0.01064 D101 -0.00146 0.00000 -0.00000 0.00002 0.00002 -0.00144 D102 -3.13989 0.00000 -0.00000 0.00004 0.00003 -3.13986 D103 3.13393 0.00000 -0.00000 0.00001 0.00001 3.13394 D104 -0.00450 0.00000 -0.00000 0.00003 0.00002 -0.00447 D105 0.00342 -0.00000 0.00000 -0.00002 -0.00002 0.00340 D106 -3.13999 -0.00000 0.00000 -0.00001 -0.00001 -3.13999 D107 -3.14133 -0.00000 0.00000 -0.00004 -0.00003 -3.14137 D108 -0.00156 -0.00000 0.00000 -0.00002 -0.00002 -0.00158 D109 0.00089 0.00000 -0.00000 0.00001 0.00001 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13888 -0.00000 -0.00000 -0.00001 -0.00001 -3.13888 D112 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00149 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000738 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-1.722380D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731130 5.239191 7.315734 2 9 0 -1.079458 8.017481 3.887504 3 9 0 3.945656 9.708033 4.072754 4 8 0 3.113514 5.632021 4.849604 5 1 0 3.280524 5.418345 3.909916 6 7 0 5.201651 7.490038 0.926755 7 7 0 4.345447 6.051006 2.432577 8 7 0 4.955645 7.084279 3.061062 9 7 0 2.068371 7.504031 8.474318 10 7 0 -0.545340 9.412652 15.371461 11 6 0 4.517169 6.343232 1.155890 12 6 0 5.455073 7.929524 2.148869 13 6 0 4.961438 7.151913 4.512414 14 6 0 3.563698 6.914992 5.054672 15 6 0 2.451396 8.030450 4.957463 16 6 0 1.093663 7.559875 4.619884 17 6 0 0.155173 8.435831 4.211731 18 6 0 0.398336 9.854234 4.351196 19 6 0 1.688239 10.265553 4.332556 20 6 0 2.695287 9.394209 4.474977 21 6 0 3.121928 7.536249 6.307923 22 6 0 2.340579 6.870372 7.370342 23 6 0 1.070098 5.464006 8.881241 24 6 0 1.347639 6.719486 9.346868 25 6 0 0.942861 7.281645 10.650136 26 6 0 0.410690 6.470297 11.660224 27 6 0 0.024248 7.013204 12.874915 28 6 0 0.172374 8.387175 13.098110 29 6 0 0.709581 9.207660 12.100140 30 6 0 1.090414 8.653431 10.888185 31 6 0 -0.224381 8.954271 14.355388 32 1 0 4.135627 5.705933 0.371538 33 1 0 5.982620 8.833118 2.414654 34 1 0 0.856408 6.508738 4.718139 35 1 0 -0.441284 10.492944 4.620695 36 1 0 3.768753 8.307905 6.712496 37 1 0 0.512700 4.671781 9.359055 38 1 0 0.304336 5.401991 11.508519 39 1 0 -0.385482 6.377763 13.651584 40 1 0 0.824974 10.271237 12.275195 41 1 0 1.506803 9.282631 10.110833 42 1 0 5.363018 8.116887 4.807435 43 1 0 5.603881 6.360379 4.906047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231736 0.000000 3 F 5.949084 5.305097 0.000000 4 O 2.854312 4.919052 4.232001 0.000000 5 H 3.745973 5.075968 4.344001 0.978041 0.000000 6 N 7.611168 6.963948 4.048992 4.816771 4.108758 7 N 5.598118 5.950919 4.027886 2.745037 1.927914 8 N 5.648370 6.162495 2.987924 2.949811 2.510363 9 N 2.566232 5.586710 5.268357 4.211329 5.162670 10 N 9.353867 11.580719 12.162116 11.763922 12.726301 11 C 6.850154 6.448803 4.489612 4.014921 3.157431 12 C 6.913909 6.762447 3.023701 4.249163 3.759784 13 C 4.685296 6.134504 2.785474 2.416317 2.488721 14 C 3.358425 4.912908 2.985152 1.375039 1.905415 15 C 3.724426 3.689433 2.414500 2.490480 2.933922 16 C 3.613799 2.338427 3.612174 2.801641 3.142064 17 C 4.726202 1.343300 4.000697 4.125533 4.354783 18 C 5.644772 2.402613 3.561233 5.044570 5.308375 19 C 5.845127 3.593334 2.339712 4.875281 5.119514 20 C 5.124809 4.060690 1.350441 3.803855 4.058237 21 C 2.868184 4.872541 3.223532 2.398509 3.203296 22 C 1.742172 5.014248 4.637098 2.912913 3.868647 23 C 1.714151 6.006516 7.028666 4.523038 5.440784 24 C 2.542408 6.113938 6.595254 4.952400 5.915188 25 C 3.988887 7.096789 7.626669 6.409302 7.373406 26 C 4.704654 8.064086 8.974888 7.375127 8.331255 27 C 6.079889 9.110450 10.005877 8.709583 9.670476 28 C 6.765751 9.302635 9.871138 9.180360 10.143838 29 C 6.299431 8.489085 8.669572 8.434118 9.383411 30 C 4.982966 7.356786 7.464227 7.048851 7.997412 31 C 8.196497 10.544445 11.121597 10.608431 11.571301 32 H 7.363513 6.700924 5.454530 4.593828 3.651579 33 H 7.417012 7.259993 2.768392 4.940422 4.604108 34 H 3.020660 2.591108 4.493936 2.424962 2.778222 35 H 6.291625 2.659465 4.490164 6.026406 6.333137 36 H 3.732668 5.618726 2.993308 3.325667 4.054920 37 H 2.445748 6.608067 8.068085 5.293528 6.157217 38 H 4.431894 8.175301 9.332299 7.230874 8.160681 39 H 6.776384 9.925096 11.027395 9.501260 10.452759 40 H 7.123121 8.891549 8.794083 9.049814 9.977884 41 H 4.920600 6.857053 6.525900 6.602197 7.518654 42 H 5.269091 6.508584 2.253979 3.352105 3.524834 43 H 4.697006 6.960635 3.827647 2.595307 2.697720 6 7 8 9 10 6 N 0.000000 7 N 2.251976 0.000000 8 N 2.186418 1.354617 0.000000 9 N 8.172107 6.618080 6.149462 0.000000 10 N 15.664414 14.234998 13.683131 7.618721 0.000000 11 C 1.355058 1.320915 2.090716 7.804066 15.399117 12 C 1.323228 2.200134 1.340136 7.187635 14.595943 13 C 3.609567 2.432521 1.452938 4.918384 12.383636 14 C 4.478087 2.869318 2.437346 3.778485 11.382382 15 C 4.909435 3.725678 3.280676 3.576603 10.924389 16 C 5.524459 4.199416 4.191781 3.976158 11.032476 17 C 6.095288 5.139181 5.118132 4.764266 11.224281 18 C 6.355159 5.807351 5.486909 5.031164 11.069407 19 C 5.625569 5.332268 4.734252 4.992464 11.294855 20 C 4.743164 4.251051 3.527627 4.467720 11.368173 21 C 5.769259 4.326806 3.756182 2.409209 9.955775 22 C 7.077396 5.391881 5.045218 1.301685 8.877478 23 C 9.189580 7.256565 7.183122 2.307344 7.766878 24 C 9.292225 7.565787 7.256868 1.377065 6.865292 25 C 10.617196 8.978882 8.586933 2.459758 5.389513 26 C 11.798327 10.040298 9.745726 3.737179 4.831638 27 C 13.030403 11.342002 10.983416 4.876946 3.509205 28 C 13.200013 11.688704 11.194621 5.074860 2.595158 29 C 12.164433 10.800266 10.209932 4.230277 3.509757 30 C 10.839088 9.426832 8.869391 2.846801 4.832377 31 C 14.557265 13.094491 12.565482 6.476642 1.159971 32 H 2.151210 2.100234 3.131423 8.553464 16.144625 33 H 2.151190 3.228127 2.128605 7.335348 14.519950 34 H 5.849673 4.196034 4.458800 4.070423 11.130628 35 H 7.382775 6.887051 6.571020 5.484741 10.805408 36 H 6.016386 4.872768 4.029757 2.577116 9.737019 37 H 10.051493 8.035440 8.076176 3.350301 7.729446 38 H 11.845562 9.956129 9.788988 4.091059 5.632910 39 H 13.941825 12.180089 11.882169 5.839003 3.492003 40 H 12.477077 11.273030 10.588644 4.863140 3.493106 41 H 10.060446 8.800961 8.150247 2.481322 5.648221 42 H 3.934292 3.308061 2.069312 4.967527 12.173182 43 H 4.156041 2.792386 2.085236 5.151731 12.516157 11 12 13 14 15 11 C 0.000000 12 C 2.093322 0.000000 13 C 3.481033 2.536671 0.000000 14 C 4.054198 3.612515 1.517844 0.000000 15 C 4.643929 4.113449 2.696331 1.578262 0.000000 16 C 5.019947 5.026376 3.890715 2.589592 1.476089 17 C 5.722250 5.709702 4.983878 3.826428 2.448080 18 C 6.285053 5.841690 5.305697 4.376476 2.812260 19 C 5.786074 4.941109 4.521165 3.907052 2.443073 20 C 4.862515 3.895189 3.188217 2.690111 1.467009 21 C 5.469317 4.784973 2.599108 1.466887 1.586691 22 C 6.605667 6.171358 3.887920 2.619225 2.679561 23 C 8.505080 8.404262 6.089187 4.792288 4.887806 24 C 8.790882 8.375344 6.051320 4.834468 4.712088 25 C 10.188081 9.646312 7.337398 6.189704 5.936574 26 C 11.279200 10.864668 8.500888 7.332975 7.178130 27 C 12.568642 12.057428 9.712184 8.584495 8.343374 28 C 12.871346 12.165616 9.908339 8.852417 8.461165 29 C 11.936468 11.098698 8.937447 7.939831 7.445641 30 C 10.573421 9.795404 7.608537 6.570325 6.116685 31 C 14.266273 13.502052 11.270552 10.247512 9.814999 32 H 1.080246 3.137547 4.463146 4.870387 5.410242 33 H 3.151439 1.079550 2.875736 4.062029 4.424895 34 H 5.110595 5.455960 4.160200 2.758209 2.217401 35 H 7.335615 6.888257 6.353237 5.387946 3.813777 36 H 5.941038 4.879911 2.756660 2.175002 2.211911 37 H 9.280163 9.328811 7.030807 5.733088 5.866277 38 H 11.216542 10.978231 8.584655 7.386795 7.378007 39 H 13.423097 12.993556 10.616651 9.475839 9.293384 40 H 12.357203 11.378221 9.332807 8.420270 7.824038 41 H 9.894108 8.989583 6.914966 5.949898 5.386783 42 H 4.146697 2.666749 1.086039 2.177896 2.916766 43 H 3.904474 3.175907 1.092798 2.119442 3.567904 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412417 1.445837 0.000000 19 C 2.785098 2.390141 1.354024 0.000000 20 C 2.439462 2.727630 2.345832 1.339280 0.000000 21 C 2.638918 3.742313 4.076738 3.661508 2.644565 22 C 3.097618 4.147709 4.668082 4.602276 3.857293 23 C 4.748935 5.610095 6.344027 6.642853 6.123960 24 C 4.807820 5.544136 5.973656 6.150929 5.718882 25 C 6.038550 6.588297 6.825787 7.026458 6.757699 26 C 7.156816 7.707702 8.054382 8.350498 8.086805 27 C 8.341944 8.780192 8.992507 9.290777 9.130311 28 C 8.568168 8.886529 8.871969 9.091814 9.040886 29 C 7.669220 7.945444 7.782099 7.900143 7.881683 30 C 6.362976 6.745151 6.682300 6.777360 6.652338 31 C 9.922782 10.163986 10.063875 10.287601 10.312154 32 H 5.544285 6.167937 6.856633 6.516863 5.702295 33 H 5.512357 6.111175 5.998091 4.916494 3.919988 34 H 1.082050 2.112314 3.396590 3.867076 3.430239 35 H 3.310432 2.180533 1.088826 2.160926 3.326640 36 H 3.477740 4.396380 4.396201 3.718203 2.709035 37 H 5.580174 6.386772 7.207604 7.611693 7.135771 38 H 7.261734 7.903768 8.429625 8.778603 8.433573 39 H 9.228047 9.676713 9.959792 10.308226 10.139043 40 H 8.125728 8.296795 7.946425 7.989416 8.069117 41 H 5.769670 6.110923 5.893119 5.864089 5.760886 42 H 4.309621 5.251499 5.279640 4.283255 2.976385 43 H 4.675762 5.871797 6.293853 5.559814 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477373 0.000000 23 C 3.889236 2.423799 0.000000 24 C 3.612531 2.217058 1.367504 0.000000 25 C 4.864973 3.588844 2.539486 1.475932 0.000000 26 C 6.093783 4.720976 3.028231 2.508304 1.400632 27 C 7.279738 5.973785 4.409450 3.779518 2.421891 28 C 7.451884 6.309447 5.208916 4.270158 2.794356 29 C 6.493289 5.522142 4.950376 3.765453 2.422078 30 C 5.133609 4.137321 3.768377 2.486356 1.400084 31 C 8.830077 7.727387 6.619963 5.705329 4.229542 32 H 6.294308 7.318564 9.048262 9.452867 10.877784 33 H 5.002296 6.455670 8.792072 8.602678 9.779028 34 H 2.952248 3.060674 4.297505 4.659491 5.982762 35 H 4.928008 5.331262 6.762156 6.306817 6.970112 36 H 1.085134 2.130480 4.480397 3.914688 4.954178 37 H 4.931800 3.482804 1.080102 2.211418 2.943352 38 H 6.288090 4.840138 2.737302 2.738067 2.162784 39 H 8.220302 6.864989 5.070487 4.653071 3.404437 40 H 6.954458 6.157964 5.889693 4.632841 3.404758 41 H 4.485599 3.744925 4.035406 2.679308 2.147748 42 H 2.758821 4.154206 6.485587 6.219521 7.373776 43 H 3.083508 4.120921 6.095969 6.161610 7.454421 26 27 28 29 30 26 C 0.000000 27 C 1.385482 0.000000 28 C 2.408056 1.399841 0.000000 29 C 2.788551 2.426025 1.399190 0.000000 30 C 2.413326 2.788216 2.407791 1.386015 0.000000 31 C 3.719859 2.453845 1.435186 2.454106 3.720307 32 H 11.911920 13.226747 13.596399 12.710624 11.338471 33 H 11.050334 12.175029 12.169389 11.034212 9.786045 34 H 6.956485 8.214620 8.615123 7.861277 6.536355 35 H 8.152455 8.969808 8.756563 7.675841 6.709049 36 H 6.255670 7.326185 7.329140 6.260575 4.972853 37 H 2.922404 4.252308 5.282093 5.303443 4.304129 38 H 1.084253 2.131079 3.384603 3.872642 3.402146 39 H 2.146618 1.083918 2.157608 3.407999 3.872119 40 H 3.872592 3.408168 2.157027 1.084047 2.147453 41 H 3.392831 3.871488 3.392103 2.144417 1.083305 42 H 8.613799 9.736777 9.785251 8.719392 7.451077 43 H 8.520577 9.749941 10.035889 9.155116 7.836801 31 32 33 34 35 31 C 0.000000 32 H 15.003647 0.000000 33 H 13.458181 4.167133 0.000000 34 H 10.001265 5.503700 6.081680 0.000000 35 H 9.857931 7.868858 6.992008 4.191348 0.000000 36 H 8.647352 6.863862 4.862972 3.961845 5.184056 37 H 6.621657 9.745282 9.770437 5.003064 7.566246 38 H 4.582892 11.781490 11.256727 6.902096 8.597434 39 H 2.675759 14.044622 13.147246 9.020304 9.924454 40 H 2.676331 13.171920 11.220506 8.441948 7.761697 41 H 4.595766 10.703147 8.914379 6.099069 5.949917 42 H 11.094307 5.195803 2.573381 4.785776 6.274588 43 H 11.401182 4.811012 3.530569 4.753506 7.328271 36 37 38 39 40 36 H 0.000000 37 H 5.552257 0.000000 38 H 6.591537 2.279652 0.000000 39 H 8.314689 4.705625 2.453713 0.000000 40 H 6.592733 6.321020 4.956654 4.303347 0.000000 41 H 4.197047 4.776332 4.296373 4.955393 2.475216 42 H 2.491471 7.490767 8.824140 10.690593 9.000139 43 H 3.228593 6.971425 8.520347 10.599868 9.614422 41 42 43 41 H 0.000000 42 H 6.659984 0.000000 43 H 7.239849 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259773 0.0643860 0.0619690 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9911377774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9569864553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000090 0.000012 -0.000023 Rot= 1.000000 0.000000 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2306 1573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3238 240. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498361 A.U. after 5 cycles NFock= 5 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 0.000000927 -0.000010253 0.000003115 2 9 -0.000000024 -0.000004041 0.000001542 3 9 -0.000002123 0.000003039 0.000003105 4 8 0.000000690 -0.000010879 -0.000008148 5 1 -0.000001145 0.000002441 0.000007341 6 7 0.000011690 0.000007211 -0.000019630 7 7 0.000010608 0.000000501 0.000002908 8 7 -0.000002607 0.000002760 -0.000008699 9 7 0.000000405 0.000001497 0.000006099 10 7 0.000002408 0.000001020 0.000005154 11 6 -0.000008367 0.000005519 0.000014528 12 6 -0.000006595 -0.000007959 0.000005542 13 6 -0.000000369 0.000001834 -0.000002151 14 6 -0.000004790 0.000018500 0.000004005 15 6 0.000003034 -0.000008313 -0.000016261 16 6 0.000001054 0.000008431 0.000002305 17 6 -0.000002059 -0.000001857 -0.000003101 18 6 -0.000005365 -0.000005623 0.000001951 19 6 0.000006286 0.000011026 -0.000005042 20 6 -0.000006108 -0.000006033 0.000004795 21 6 0.000002029 -0.000007367 0.000017151 22 6 0.000000031 0.000003601 -0.000004329 23 6 0.000001894 0.000003308 -0.000007349 24 6 0.000003528 -0.000000147 0.000002149 25 6 0.000001003 0.000003726 -0.000000797 26 6 0.000002044 -0.000003275 -0.000005585 27 6 -0.000001547 0.000002990 0.000008688 28 6 0.000003840 -0.000004573 -0.000002814 29 6 -0.000001521 0.000005054 0.000005098 30 6 0.000000027 -0.000009498 -0.000002883 31 6 -0.000008456 -0.000005574 -0.000004387 32 1 0.000001899 0.000002681 0.000000158 33 1 -0.000001993 0.000001168 0.000001380 34 1 0.000001237 -0.000001183 -0.000001430 35 1 -0.000000058 -0.000001667 0.000001850 36 1 -0.000002950 0.000002825 -0.000002812 37 1 0.000002233 -0.000000600 -0.000002469 38 1 0.000000536 0.000000508 0.000001001 39 1 0.000001414 -0.000001304 -0.000001381 40 1 -0.000001418 -0.000003067 -0.000000462 41 1 -0.000001385 0.000000083 -0.000000025 42 1 -0.000000294 0.000000715 0.000000717 43 1 0.000000354 0.000002776 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019630 RMS 0.000005511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014301 RMS 0.000002792 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.66D-08 DEPred=-1.72D-08 R= 9.65D-01 Trust test= 9.65D-01 RLast= 9.60D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00257 0.00916 0.01065 0.01107 Eigenvalues --- 0.01209 0.01446 0.01512 0.01654 0.01788 Eigenvalues --- 0.01822 0.01865 0.01902 0.02035 0.02096 Eigenvalues --- 0.02100 0.02151 0.02158 0.02187 0.02187 Eigenvalues --- 0.02200 0.02212 0.02216 0.02225 0.02252 Eigenvalues --- 0.02358 0.02409 0.02434 0.02489 0.02527 Eigenvalues --- 0.02618 0.02923 0.03083 0.03808 0.04596 Eigenvalues --- 0.04776 0.05293 0.05858 0.06590 0.06836 Eigenvalues --- 0.07718 0.08253 0.09202 0.09777 0.12072 Eigenvalues --- 0.12988 0.15459 0.15819 0.15889 0.15967 Eigenvalues --- 0.16000 0.16001 0.16007 0.16020 0.16088 Eigenvalues --- 0.16633 0.17049 0.17947 0.20325 0.20976 Eigenvalues --- 0.21983 0.22246 0.22709 0.22927 0.23434 Eigenvalues --- 0.23839 0.23943 0.24130 0.24620 0.24846 Eigenvalues --- 0.25002 0.25010 0.25121 0.25864 0.26659 Eigenvalues --- 0.28991 0.30113 0.30792 0.31138 0.32776 Eigenvalues --- 0.33223 0.33312 0.34418 0.34810 0.34987 Eigenvalues --- 0.35085 0.35147 0.35234 0.35343 0.35389 Eigenvalues --- 0.35426 0.35439 0.35608 0.35699 0.35739 Eigenvalues --- 0.35926 0.35987 0.36421 0.39349 0.40438 Eigenvalues --- 0.41947 0.42550 0.44523 0.45794 0.46535 Eigenvalues --- 0.46638 0.47464 0.47898 0.49109 0.49636 Eigenvalues --- 0.49979 0.51200 0.51534 0.52483 0.53624 Eigenvalues --- 0.55064 0.55987 0.57248 0.58335 0.60221 Eigenvalues --- 0.63847 0.64847 1.28338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.21674409D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11764 -0.00144 -0.11620 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00000 0.00000 0.00001 0.00002 3.29224 R2 3.23928 -0.00000 -0.00000 -0.00001 -0.00001 3.23926 R3 2.53847 0.00000 -0.00000 -0.00000 -0.00000 2.53846 R4 2.55196 -0.00000 0.00000 0.00000 0.00001 2.55197 R5 1.84823 -0.00001 -0.00000 -0.00001 -0.00002 1.84821 R6 2.59845 0.00001 -0.00000 0.00002 0.00001 2.59846 R7 2.56069 0.00001 0.00000 0.00001 0.00002 2.56070 R8 2.50054 0.00001 -0.00000 0.00001 0.00001 2.50054 R9 2.55986 -0.00001 0.00000 -0.00001 -0.00001 2.55985 R10 2.49617 -0.00000 -0.00000 -0.00001 -0.00001 2.49616 R11 2.53249 -0.00000 0.00000 -0.00001 -0.00000 2.53249 R12 2.74565 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45983 0.00000 0.00000 0.00001 0.00001 2.45983 R14 2.60228 -0.00000 0.00000 -0.00000 0.00000 2.60228 R15 2.19203 0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00001 0.00001 2.86832 R19 2.05232 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00001 2.06508 R21 2.98248 -0.00000 -0.00001 -0.00003 -0.00004 2.98244 R22 2.77202 0.00000 -0.00000 -0.00001 -0.00001 2.77201 R23 2.78940 -0.00000 0.00000 -0.00002 -0.00002 2.78938 R24 2.77224 -0.00000 -0.00001 -0.00001 -0.00002 2.77222 R25 2.99841 0.00001 0.00001 0.00006 0.00007 2.99849 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73224 0.00000 0.00000 -0.00001 -0.00000 2.73223 R29 2.55873 0.00001 -0.00000 0.00002 0.00002 2.55876 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53087 0.00000 0.00000 0.00001 0.00001 2.53089 R32 2.79183 -0.00000 -0.00000 -0.00001 -0.00001 2.79182 R33 2.05061 -0.00000 -0.00000 -0.00000 -0.00001 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04110 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64578 -0.00000 0.00000 -0.00000 0.00000 2.64578 R39 2.61818 0.00001 -0.00000 0.00001 0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 -0.00000 -0.00001 2.04893 R41 2.64532 -0.00000 0.00000 -0.00000 0.00000 2.64532 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64409 -0.00000 0.00000 0.00000 0.00000 2.64409 R44 2.71211 0.00000 -0.00000 0.00000 -0.00000 2.71211 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00001 2.04855 R47 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55427 -0.00000 0.00000 -0.00001 -0.00000 1.55427 A2 1.86631 0.00000 0.00000 0.00001 0.00001 1.86631 A3 1.79431 -0.00001 0.00000 -0.00003 -0.00003 1.79428 A4 1.79375 -0.00000 -0.00000 -0.00001 -0.00001 1.79374 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09527 -0.00000 -0.00001 -0.00000 -0.00001 2.09525 A7 2.27718 0.00000 0.00001 0.00000 0.00001 2.27718 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94926 A9 2.00020 0.00001 0.00000 0.00002 0.00002 2.00022 A10 2.15907 -0.00000 0.00000 -0.00001 -0.00001 2.15906 A11 2.12391 -0.00000 -0.00000 -0.00001 -0.00001 2.12390 A12 1.92602 0.00001 -0.00000 0.00002 0.00001 1.92604 A13 2.21302 -0.00000 0.00001 0.00000 0.00001 2.21303 A14 2.14414 -0.00001 -0.00000 -0.00002 -0.00002 2.14412 A15 1.92402 0.00001 -0.00001 0.00001 0.00000 1.92403 A16 1.89040 -0.00000 0.00000 0.00001 0.00001 1.89041 A17 1.90545 -0.00000 0.00000 -0.00001 -0.00000 1.90545 A18 1.96292 -0.00000 0.00000 -0.00000 -0.00000 1.96292 A19 1.87510 -0.00000 -0.00000 -0.00000 -0.00001 1.87509 A20 1.90535 0.00000 0.00000 -0.00001 -0.00000 1.90534 A21 1.97561 0.00000 0.00001 -0.00000 0.00000 1.97562 A22 2.00371 0.00000 -0.00000 -0.00000 -0.00000 2.00371 A23 2.00863 -0.00000 0.00000 -0.00001 -0.00001 2.00862 A24 2.11376 -0.00000 -0.00001 -0.00001 -0.00002 2.11374 A25 2.11350 -0.00000 -0.00001 0.00001 -0.00000 2.11350 A26 2.02309 0.00000 0.00001 0.00001 0.00002 2.02311 A27 2.16532 0.00000 0.00001 0.00002 0.00003 2.16534 A28 1.95418 -0.00000 -0.00000 0.00000 0.00000 1.95419 A29 2.07609 0.00000 -0.00001 0.00000 -0.00001 2.07609 A30 2.09349 -0.00000 -0.00001 -0.00004 -0.00005 2.09344 A31 2.09764 0.00000 -0.00000 0.00001 0.00001 2.09765 A32 2.08358 -0.00000 -0.00000 -0.00001 -0.00001 2.08357 A33 2.10184 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10707 -0.00000 0.00001 -0.00001 -0.00000 2.10707 A35 2.07531 0.00000 -0.00000 0.00001 0.00001 2.07532 A36 2.08464 -0.00000 -0.00000 -0.00001 -0.00001 2.08462 A37 2.04530 0.00000 -0.00000 0.00003 0.00002 2.04533 A38 2.05970 -0.00000 -0.00000 -0.00001 -0.00001 2.05969 A39 2.16496 -0.00000 0.00001 -0.00001 -0.00001 2.16496 A40 2.11440 -0.00001 0.00000 -0.00005 -0.00005 2.11435 A41 2.05773 -0.00000 -0.00000 -0.00001 -0.00001 2.05772 A42 2.10987 -0.00000 0.00000 -0.00002 -0.00002 2.10986 A43 2.11155 0.00000 -0.00000 0.00004 0.00003 2.11158 A44 2.19295 0.00000 -0.00000 0.00001 0.00001 2.19295 A45 2.02661 -0.00000 0.00000 0.00001 0.00001 2.02662 A46 2.12815 0.00000 0.00000 0.00000 0.00001 2.12816 A47 1.92595 -0.00000 0.00001 -0.00003 -0.00002 1.92593 A48 1.94728 -0.00000 -0.00000 0.00001 0.00001 1.94729 A49 1.99239 0.00000 -0.00000 0.00000 -0.00000 1.99239 A50 2.19503 0.00000 0.00000 -0.00000 0.00000 2.19503 A51 2.09566 -0.00000 0.00000 -0.00000 0.00000 2.09566 A52 1.93169 0.00001 -0.00000 0.00001 0.00001 1.93170 A53 2.10230 -0.00000 0.00000 -0.00001 -0.00001 2.10229 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99712 -0.00000 0.00000 -0.00000 -0.00000 1.99712 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20767 0.00000 -0.00000 0.00000 0.00000 2.20767 A58 2.11808 0.00000 -0.00000 0.00000 -0.00000 2.11808 A59 2.08796 -0.00000 0.00000 -0.00000 0.00000 2.08796 A60 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A61 2.10744 0.00000 -0.00000 0.00000 -0.00000 2.10744 A62 2.10264 0.00000 0.00000 0.00001 0.00001 2.10264 A63 2.07305 -0.00000 -0.00000 -0.00001 -0.00001 2.07304 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00001 2.08849 A65 2.09893 -0.00000 -0.00000 -0.00000 -0.00001 2.09892 A66 2.09574 0.00000 0.00000 0.00001 0.00001 2.09575 A67 2.09725 0.00000 0.00000 0.00001 0.00001 2.09726 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00001 2.09238 A69 2.09355 0.00000 -0.00000 -0.00000 -0.00001 2.09354 A70 2.08827 -0.00000 -0.00000 -0.00001 -0.00001 2.08826 A71 2.09557 0.00000 0.00000 0.00001 0.00001 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10773 0.00000 -0.00000 0.00001 0.00001 2.10774 A74 2.08011 -0.00000 0.00000 0.00000 0.00001 2.08012 A75 2.09534 -0.00000 -0.00000 -0.00001 -0.00001 2.09533 A76 3.14158 0.00000 -0.00000 0.00004 0.00004 3.14161 A77 3.14126 0.00001 0.00003 0.00009 0.00012 3.14138 D1 0.00632 0.00000 -0.00000 0.00011 0.00010 0.00642 D2 3.13176 0.00000 -0.00001 0.00006 0.00005 3.13181 D3 -0.00734 -0.00000 0.00000 -0.00011 -0.00010 -0.00744 D4 3.12310 -0.00000 0.00001 -0.00004 -0.00004 3.12306 D5 -0.84887 -0.00000 0.00005 -0.00001 0.00004 -0.84883 D6 1.67856 -0.00000 0.00004 -0.00003 0.00001 1.67857 D7 2.90041 0.00000 0.00005 -0.00000 0.00005 2.90046 D8 -0.00784 -0.00000 0.00002 -0.00009 -0.00007 -0.00791 D9 3.13457 0.00000 -0.00000 0.00002 0.00001 3.13458 D10 0.00691 0.00000 -0.00001 0.00001 0.00001 0.00692 D11 -3.13290 0.00000 -0.00001 0.00003 0.00002 -3.13288 D12 -0.00075 -0.00000 0.00002 -0.00011 -0.00009 -0.00084 D13 3.11764 -0.00000 -0.00000 -0.00003 -0.00003 3.11761 D14 0.00544 0.00000 -0.00002 0.00012 0.00010 0.00554 D15 -3.13695 -0.00000 -0.00000 0.00002 0.00002 -3.13693 D16 -0.00412 0.00000 -0.00001 0.00006 0.00006 -0.00406 D17 3.13578 0.00000 0.00000 0.00004 0.00004 3.13582 D18 -3.11931 -0.00000 0.00002 -0.00003 -0.00001 -3.11933 D19 0.02058 -0.00000 0.00002 -0.00005 -0.00002 0.02056 D20 -0.84121 -0.00000 -0.00004 -0.00005 -0.00009 -0.84130 D21 -2.99561 -0.00000 -0.00004 -0.00006 -0.00010 -2.99571 D22 1.21470 -0.00000 -0.00005 -0.00005 -0.00010 1.21459 D23 2.27163 0.00000 -0.00007 0.00005 -0.00002 2.27161 D24 0.11723 -0.00000 -0.00007 0.00004 -0.00003 0.11720 D25 -1.95565 0.00000 -0.00007 0.00004 -0.00003 -1.95568 D26 -0.00341 -0.00000 0.00000 -0.00008 -0.00007 -0.00348 D27 -3.12986 -0.00000 0.00001 -0.00003 -0.00002 -3.12988 D28 -0.00249 -0.00000 0.00000 -0.00001 -0.00001 -0.00251 D29 -3.13478 0.00000 -0.00001 0.00003 0.00002 -3.13476 D30 1.17820 -0.00000 -0.00001 0.00001 -0.00000 1.17819 D31 -1.30609 -0.00000 -0.00000 0.00003 0.00002 -1.30607 D32 -2.61175 -0.00000 -0.00001 -0.00001 -0.00002 -2.61177 D33 -2.99338 0.00000 -0.00001 0.00002 0.00001 -2.99337 D34 0.80551 0.00000 -0.00000 0.00004 0.00004 0.80555 D35 -0.50015 -0.00000 -0.00001 0.00000 -0.00000 -0.50015 D36 -0.89633 -0.00000 -0.00001 0.00001 0.00000 -0.89633 D37 2.90256 0.00000 -0.00000 0.00003 0.00003 2.90259 D38 1.59690 -0.00000 -0.00001 -0.00001 -0.00001 1.59689 D39 -0.03236 -0.00000 0.00002 0.00000 0.00002 -0.03233 D40 -2.58322 -0.00000 -0.00001 -0.00007 -0.00008 -2.58330 D41 2.44218 -0.00000 0.00002 -0.00002 -0.00000 2.44218 D42 -0.10868 -0.00000 -0.00001 -0.00009 -0.00010 -0.10878 D43 0.08149 -0.00000 -0.00000 -0.00003 -0.00003 0.08146 D44 2.67870 0.00000 -0.00001 0.00004 0.00003 2.67873 D45 -2.40040 0.00000 -0.00001 -0.00001 -0.00002 -2.40041 D46 0.19681 0.00000 -0.00001 0.00005 0.00004 0.19685 D47 -2.87246 -0.00000 -0.00005 -0.00003 -0.00008 -2.87255 D48 0.28547 -0.00000 -0.00005 -0.00005 -0.00009 0.28538 D49 -0.25161 0.00000 -0.00002 0.00004 0.00002 -0.25159 D50 2.90633 0.00000 -0.00002 0.00002 0.00000 2.90633 D51 2.31334 -0.00000 -0.00005 -0.00003 -0.00008 2.31326 D52 -0.81191 -0.00000 -0.00005 -0.00004 -0.00009 -0.81200 D53 0.01596 -0.00000 0.00007 -0.00005 0.00002 0.01597 D54 3.06205 0.00000 0.00005 0.00003 0.00008 3.06213 D55 -2.55499 -0.00000 0.00004 -0.00012 -0.00009 -2.55507 D56 0.49111 -0.00000 0.00002 -0.00004 -0.00003 0.49109 D57 1.16968 -0.00000 0.00006 -0.00007 -0.00001 1.16968 D58 -2.06741 0.00000 0.00005 0.00001 0.00006 -2.06735 D59 -0.23760 0.00000 0.00003 0.00001 0.00004 -0.23757 D60 -2.57433 0.00000 0.00002 0.00003 0.00005 -2.57429 D61 2.28090 -0.00000 -0.00000 -0.00005 -0.00005 2.28085 D62 -0.05583 -0.00000 -0.00001 -0.00003 -0.00004 -0.05587 D63 3.12856 0.00000 -0.00000 0.00001 0.00001 3.12856 D64 -0.20734 -0.00000 0.00001 -0.00002 -0.00000 -0.20734 D65 -0.02955 0.00000 -0.00000 0.00003 0.00002 -0.02953 D66 2.91774 0.00000 0.00001 -0.00000 0.00001 2.91775 D67 -2.85082 -0.00000 0.00002 -0.00001 0.00000 -2.85082 D68 0.45760 -0.00000 0.00001 -0.00002 -0.00002 0.45758 D69 0.48153 0.00000 0.00000 0.00001 0.00002 0.48154 D70 -2.49324 0.00000 -0.00001 0.00000 -0.00000 -2.49324 D71 -0.24876 -0.00000 -0.00001 -0.00003 -0.00003 -0.24879 D72 2.71498 -0.00000 0.00000 -0.00002 -0.00001 2.71497 D73 2.79672 0.00000 -0.00002 0.00013 0.00010 2.79682 D74 -0.24652 0.00000 -0.00001 0.00004 0.00004 -0.24648 D75 -0.04891 0.00000 -0.00006 0.00003 -0.00002 -0.04894 D76 3.07565 0.00000 -0.00006 -0.00002 -0.00008 3.07557 D77 1.28817 -0.00000 -0.00007 0.00001 -0.00006 1.28811 D78 -1.87046 -0.00000 -0.00007 -0.00004 -0.00012 -1.87057 D79 -2.66686 -0.00000 -0.00006 -0.00002 -0.00008 -2.66694 D80 0.45770 -0.00000 -0.00006 -0.00008 -0.00014 0.45757 D81 0.00721 0.00000 -0.00000 0.00009 0.00009 0.00729 D82 3.13868 0.00000 0.00001 0.00005 0.00006 3.13874 D83 -3.12203 0.00000 -0.00000 0.00002 0.00002 -3.12202 D84 0.00944 -0.00000 0.00000 -0.00002 -0.00001 0.00943 D85 -2.95199 -0.00000 -0.00002 -0.00008 -0.00009 -2.95208 D86 0.19023 -0.00000 -0.00002 -0.00008 -0.00009 0.19014 D87 0.20014 -0.00000 -0.00003 -0.00003 -0.00006 0.20009 D88 -2.94082 -0.00000 -0.00003 -0.00003 -0.00006 -2.94088 D89 -3.13193 -0.00000 -0.00000 -0.00001 -0.00001 -3.13194 D90 0.02188 -0.00000 -0.00000 -0.00001 -0.00002 0.02186 D91 0.00904 -0.00000 -0.00000 -0.00001 -0.00001 0.00903 D92 -3.12034 -0.00000 -0.00000 -0.00001 -0.00002 -3.12035 D93 3.13393 0.00000 0.00000 0.00001 0.00001 3.13394 D94 -0.00645 0.00000 0.00000 0.00001 0.00002 -0.00643 D95 -0.00705 0.00000 0.00000 0.00001 0.00001 -0.00704 D96 3.13575 0.00000 0.00000 0.00001 0.00001 3.13577 D97 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D98 -3.14022 -0.00000 -0.00000 0.00000 -0.00000 -3.14022 D99 3.12473 0.00000 0.00000 0.00001 0.00001 3.12475 D100 -0.01064 0.00000 0.00000 0.00001 0.00001 -0.01063 D101 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 0.00000 0.00000 -3.13986 D103 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D104 -0.00447 -0.00000 0.00000 0.00001 0.00001 -0.00446 D105 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D106 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 -0.00001 -0.00001 -3.14137 D108 -0.00158 0.00000 0.00000 -0.00001 -0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00001 -0.00001 3.14127 D111 -3.13888 0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00149 -0.00000 -0.00000 -0.00001 -0.00001 0.00148 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000617 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-5.337840D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731087 5.239223 7.315715 2 9 0 -1.079482 8.017364 3.887444 3 9 0 3.945597 9.708099 4.072823 4 8 0 3.113561 5.632028 4.849641 5 1 0 3.280618 5.418312 3.909980 6 7 0 5.201681 7.490010 0.926750 7 7 0 4.345615 6.050936 2.432637 8 7 0 4.955666 7.084316 3.061078 9 7 0 2.068376 7.504052 8.474326 10 7 0 -0.545088 9.412619 15.371563 11 6 0 4.517270 6.343164 1.155945 12 6 0 5.455045 7.929557 2.148857 13 6 0 4.961435 7.151997 4.512428 14 6 0 3.563693 6.915030 5.054678 15 6 0 2.451370 8.030428 4.957378 16 6 0 1.093660 7.559823 4.619796 17 6 0 0.155135 8.435753 4.211665 18 6 0 0.398260 9.854157 4.351170 19 6 0 1.688152 10.265547 4.332523 20 6 0 2.695209 9.394203 4.474946 21 6 0 3.121888 7.536286 6.307911 22 6 0 2.340538 6.870412 7.370324 23 6 0 1.069978 5.464072 8.881177 24 6 0 1.347606 6.719515 9.346854 25 6 0 0.942850 7.281658 10.650137 26 6 0 0.410539 6.470323 11.660165 27 6 0 0.024133 7.013215 12.874878 28 6 0 0.172435 8.387155 13.098145 29 6 0 0.709775 9.207632 12.100237 30 6 0 1.090569 8.653413 10.888265 31 6 0 -0.224277 8.954231 14.355443 32 1 0 4.135794 5.705795 0.371621 33 1 0 5.982508 8.833200 2.414635 34 1 0 0.856450 6.508673 4.718020 35 1 0 -0.441386 10.492826 4.620687 36 1 0 3.768651 8.307999 6.712466 37 1 0 0.512526 4.671868 9.358957 38 1 0 0.304037 5.402043 11.508403 39 1 0 -0.385704 6.377782 13.651493 40 1 0 0.825300 10.271183 12.275348 41 1 0 1.507053 9.282608 10.110961 42 1 0 5.362974 8.116990 4.807436 43 1 0 5.603899 6.360501 4.906092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231674 0.000000 3 F 5.949055 5.305127 0.000000 4 O 2.854304 4.919072 4.232031 0.000000 5 H 3.745951 5.076028 4.344075 0.978031 0.000000 6 N 7.611172 6.963967 4.049128 4.816785 4.108781 7 N 5.598132 5.951049 4.028034 2.745059 1.927945 8 N 5.648382 6.162506 2.987993 2.949822 2.510376 9 N 2.566241 5.586769 5.268303 4.211321 5.162663 10 N 9.353871 11.580902 12.162035 11.763903 12.726288 11 C 6.850129 6.448851 4.489741 4.014910 3.157431 12 C 6.913912 6.762429 3.023788 4.249167 3.759792 13 C 4.685325 6.134505 2.785469 2.416331 2.488725 14 C 3.358432 4.912907 2.985150 1.375047 1.905421 15 C 3.724431 3.689423 2.414484 2.490467 2.933912 16 C 3.613790 2.338425 3.612176 2.801647 3.142084 17 C 4.726157 1.343297 4.000718 4.125551 4.354837 18 C 5.644695 2.402618 3.561237 5.044573 5.308423 19 C 5.845102 3.593358 2.339711 4.875316 5.119587 20 C 5.124779 4.060682 1.350445 3.803863 4.058275 21 C 2.868187 4.872536 3.223491 2.398504 3.203292 22 C 1.742180 5.014229 4.637046 2.912903 3.868634 23 C 1.714145 6.006400 7.028600 4.523021 5.440755 24 C 2.542410 6.113945 6.595195 4.952388 5.915172 25 C 3.988889 7.096838 7.626610 6.409292 7.373394 26 C 4.704647 8.064037 8.974831 7.375114 8.331233 27 C 6.079887 9.110447 10.005821 8.709573 9.670460 28 C 6.765750 9.302744 9.871074 9.180347 10.143826 29 C 6.299445 8.489296 8.669510 8.434114 9.383416 30 C 4.982979 7.356981 7.464168 7.048848 7.997416 31 C 8.196494 10.544577 11.121531 10.608415 11.571288 32 H 7.363474 6.701005 5.454677 4.593807 3.651569 33 H 7.416996 7.259921 2.768400 4.940406 4.604098 34 H 3.020681 2.591108 4.493933 2.424950 2.778202 35 H 6.291515 2.659458 4.490163 6.026394 6.333175 36 H 3.732689 5.618685 2.993210 3.325670 4.054922 37 H 2.445735 6.607896 8.068012 5.293507 6.157180 38 H 4.431886 8.175148 9.332252 7.230866 8.160657 39 H 6.776371 9.925029 11.027335 9.501242 10.452731 40 H 7.123134 8.891840 8.794017 9.049808 9.977892 41 H 4.920626 6.857344 6.525845 6.602204 7.518676 42 H 5.269118 6.508575 2.253939 3.352115 3.524840 43 H 4.697044 6.960634 3.827625 2.595312 2.697701 6 7 8 9 10 6 N 0.000000 7 N 2.251995 0.000000 8 N 2.186428 1.354612 0.000000 9 N 8.172130 6.618109 6.149461 0.000000 10 N 15.664431 14.235016 13.683104 7.618707 0.000000 11 C 1.355066 1.320911 2.090701 7.804066 15.399117 12 C 1.323231 2.200132 1.340134 7.187638 14.595925 13 C 3.609579 2.432509 1.452938 4.918370 12.383579 14 C 4.478102 2.869348 2.437352 3.778480 11.382361 15 C 4.909402 3.725703 3.280637 3.576685 10.924489 16 C 5.524428 4.199478 4.191754 3.976252 11.032626 17 C 6.095303 5.139301 5.118137 4.764330 11.224433 18 C 6.355210 5.807484 5.486921 5.031173 11.069504 19 C 5.625636 5.332412 4.734284 4.992490 11.294921 20 C 4.743210 4.251152 3.527642 4.467732 11.368207 21 C 5.769279 4.326837 3.756188 2.409207 9.955758 22 C 7.077407 5.391904 5.045221 1.301688 8.877470 23 C 9.189576 7.256574 7.183127 2.307345 7.766890 24 C 9.292239 7.565808 7.256870 1.377067 6.865291 25 C 10.617218 8.978908 8.586935 2.459761 5.389510 26 C 11.798348 10.040318 9.745741 3.737190 4.831646 27 C 13.030430 11.342027 10.983430 4.876957 3.509215 28 C 13.200040 11.688730 11.194615 5.074857 2.595158 29 C 12.164468 10.800303 10.209920 4.230274 3.509739 30 C 10.839121 9.426869 8.869380 2.846795 4.832362 31 C 14.557293 13.094515 12.565471 6.476636 1.159973 32 H 2.151210 2.100222 3.131404 8.553465 16.144641 33 H 2.151198 3.228116 2.128587 7.335319 14.519890 34 H 5.849597 4.196042 4.458743 4.070550 11.130822 35 H 7.382836 6.887185 6.571033 5.484725 10.805505 36 H 6.016410 4.872797 4.029769 2.577095 9.736965 37 H 10.051479 8.035440 8.076180 3.350299 7.729470 38 H 11.845586 9.956151 9.789024 4.091082 5.632916 39 H 13.941844 12.180104 11.882185 5.839011 3.492031 40 H 12.477112 11.273068 10.588617 4.863129 3.493085 41 H 10.060488 8.801011 8.150231 2.481315 5.648196 42 H 3.934316 3.308061 2.069319 4.967509 12.173111 43 H 4.156048 2.792327 2.085232 5.151691 12.516051 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.481016 2.536674 0.000000 14 C 4.054190 3.612516 1.517851 0.000000 15 C 4.643888 4.113397 2.696303 1.578240 0.000000 16 C 5.019924 5.026324 3.890699 2.589584 1.476078 17 C 5.722287 5.709681 4.983875 3.826426 2.448075 18 C 6.285124 5.841690 5.305680 4.376455 2.812248 19 C 5.786160 4.941127 4.521165 3.907060 2.443093 20 C 4.862562 3.895198 3.188208 2.690102 1.466997 21 C 5.469313 4.784978 2.599110 1.466883 1.586730 22 C 6.605654 6.171358 3.887925 2.619221 2.679595 23 C 8.505047 8.404258 6.089211 4.792284 4.887803 24 C 8.790870 8.375346 6.051320 4.834464 4.712142 25 C 10.188078 9.646318 7.337392 6.189701 5.936649 26 C 11.279187 10.864685 8.500911 7.332981 7.178180 27 C 12.568637 12.057446 9.712197 8.584501 8.343441 28 C 12.871349 12.165619 9.908314 8.852409 8.461258 29 C 11.936487 11.098695 8.937399 7.939822 7.445764 30 C 10.573438 9.795401 7.608493 6.570317 6.116806 31 C 14.266278 13.502052 11.270519 10.247502 9.815097 32 H 1.080244 3.137532 4.463123 4.870376 5.410209 33 H 3.151428 1.079549 2.875720 4.062002 4.424807 34 H 5.110516 5.455876 4.160173 2.758193 2.217386 35 H 7.335693 6.888265 6.353214 5.387914 3.813764 36 H 5.941038 4.879925 2.756672 2.175001 2.211925 37 H 9.280119 9.328803 7.030838 5.733081 5.866254 38 H 11.216524 10.978265 8.584717 7.386816 7.378033 39 H 13.423080 12.993575 10.616676 9.475843 9.293431 40 H 12.357228 11.378206 9.332730 8.420251 7.824179 41 H 9.894142 8.989577 6.914899 5.949890 5.386939 42 H 4.146693 2.666768 1.086036 2.177900 2.916747 43 H 3.904442 3.175915 1.092793 2.119439 3.567874 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412408 1.445836 0.000000 19 C 2.785120 2.390166 1.354035 0.000000 20 C 2.439445 2.727622 2.345816 1.339287 0.000000 21 C 2.638939 3.742314 4.076704 3.661506 2.644555 22 C 3.097644 4.147699 4.668027 4.602258 3.857269 23 C 4.748905 5.610006 6.343896 6.642782 6.123902 24 C 4.807877 5.544152 5.973617 6.150921 5.718870 25 C 6.038637 6.588350 6.825784 7.026472 6.757707 26 C 7.156847 7.707678 8.054309 8.350470 8.086790 27 C 8.342004 8.780207 8.992470 9.290772 9.130313 28 C 8.568287 8.886630 8.872016 9.091858 9.040913 29 C 7.669397 7.945628 7.782229 7.900240 7.881740 30 C 6.363148 6.745325 6.682417 6.777451 6.652391 31 C 9.922911 10.164104 10.063941 10.287656 10.312187 32 H 5.544275 6.168002 6.856739 6.516980 5.702359 33 H 5.512265 6.111101 5.998028 4.916442 3.919941 34 H 1.082050 2.112315 3.396584 3.867097 3.430219 35 H 3.310418 2.180524 1.088826 2.160932 3.326626 36 H 3.477731 4.396343 4.396119 3.718144 2.708988 37 H 5.580111 6.386640 7.207434 7.611595 7.135693 38 H 7.261709 7.903667 8.429483 8.778536 8.433538 39 H 9.228071 9.676679 9.959709 10.308191 10.139026 40 H 8.125944 8.297043 7.946627 7.989556 8.069196 41 H 5.769903 6.111182 5.893326 5.864240 5.760976 42 H 4.309604 5.251489 5.279612 4.283240 2.976371 43 H 4.675746 5.871791 6.293826 5.559805 4.224891 21 22 23 24 25 21 C 0.000000 22 C 1.477368 0.000000 23 C 3.889228 2.423797 0.000000 24 C 3.612529 2.217060 1.367505 0.000000 25 C 4.864974 3.588848 2.539489 1.475934 0.000000 26 C 6.093793 4.720986 3.028230 2.508306 1.400634 27 C 7.279748 5.973796 4.409454 3.779523 2.421894 28 C 7.451881 6.309447 5.208918 4.270157 2.794352 29 C 6.493283 5.522143 4.950388 3.765458 2.422083 30 C 5.133602 4.137321 3.768385 2.486359 1.400085 31 C 8.830071 7.727384 6.619962 5.705326 4.229536 32 H 6.294302 7.318546 9.048215 9.452853 10.877781 33 H 5.002273 6.455643 8.792049 8.602653 9.779004 34 H 2.952279 3.060734 4.297518 4.659592 5.982892 35 H 4.927959 5.331181 6.761979 6.306744 6.970078 36 H 1.085130 2.130479 4.480409 3.914683 4.954168 37 H 4.931788 3.482798 1.080099 2.211417 2.943354 38 H 6.288115 4.840159 2.737304 2.738076 2.162788 39 H 8.220312 6.864996 5.070483 4.653070 3.404436 40 H 6.954443 6.157958 5.889701 4.632842 3.404759 41 H 4.485590 3.744927 4.035421 2.679315 2.147751 42 H 2.758824 4.154211 6.485611 6.219520 7.373766 43 H 3.083496 4.120919 6.096008 6.161598 7.454392 26 27 28 29 30 26 C 0.000000 27 C 1.385484 0.000000 28 C 2.408054 1.399841 0.000000 29 C 2.788560 2.426033 1.399191 0.000000 30 C 2.413328 2.788219 2.407786 1.386015 0.000000 31 C 3.719854 2.453839 1.435184 2.454102 3.720300 32 H 11.911895 13.226735 13.596408 12.710661 11.338503 33 H 11.050332 12.175025 12.169359 11.034165 9.786000 34 H 6.956557 8.214721 8.615282 7.861490 6.536563 35 H 8.152335 8.969731 8.756594 7.675974 6.709163 36 H 6.255693 7.326200 7.329116 6.260523 4.972800 37 H 2.922397 4.252309 5.282097 5.303459 4.304140 38 H 1.084249 2.131073 3.384596 3.872647 3.402148 39 H 2.146614 1.083915 2.157613 3.408008 3.872119 40 H 3.872598 3.408176 2.157033 1.084044 2.147451 41 H 3.392834 3.871489 3.392095 2.144410 1.083303 42 H 8.613827 9.736794 9.785220 8.719330 7.451019 43 H 8.520596 9.749942 10.035829 9.155017 7.836708 31 32 33 34 35 31 C 0.000000 32 H 15.003661 0.000000 33 H 13.458147 4.167123 0.000000 34 H 10.001433 5.503625 6.081568 0.000000 35 H 9.857986 7.868976 6.991954 4.191339 0.000000 36 H 8.647323 6.863860 4.862957 3.961857 5.183958 37 H 6.621661 9.745218 9.770414 5.003042 7.566023 38 H 4.582881 11.781449 11.256752 6.902108 8.597229 39 H 2.675761 14.044590 13.147250 9.020367 9.924321 40 H 2.676335 13.171972 11.220439 8.442196 7.761924 41 H 4.595755 10.703206 8.914320 6.099330 5.950139 42 H 11.094268 5.195795 2.573378 4.785753 6.274556 43 H 11.401110 4.810967 3.530572 4.753483 7.328235 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591596 2.279636 0.000000 39 H 8.314716 4.705617 2.453700 0.000000 40 H 6.592652 6.321036 4.956656 4.303357 0.000000 41 H 4.196958 4.776350 4.296379 4.955392 2.475204 42 H 2.491483 7.490798 8.824213 10.690626 9.000041 43 H 3.228601 6.971482 8.520427 10.599891 9.614279 41 42 43 41 H 0.000000 42 H 6.659892 0.000000 43 H 7.239718 1.775678 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259738 0.0643855 0.0619692 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9879633837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9538121003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000031 -0.000043 0.000036 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2283 1634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3223 3098. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498361 A.U. after 5 cycles NFock= 5 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 -0.000004860 -0.000002919 -0.000003102 2 9 -0.000000782 -0.000003597 0.000000867 3 9 -0.000002784 0.000002136 0.000001713 4 8 0.000001347 -0.000005030 -0.000000540 5 1 0.000000415 0.000001298 0.000000196 6 7 0.000002258 0.000002483 -0.000008188 7 7 -0.000002207 0.000008329 0.000000329 8 7 0.000006096 -0.000000642 -0.000001435 9 7 -0.000003038 -0.000000652 0.000002333 10 7 -0.000000655 -0.000001610 -0.000000626 11 6 0.000002972 -0.000001353 0.000003566 12 6 -0.000006995 -0.000001706 0.000005784 13 6 -0.000002008 -0.000000361 -0.000001483 14 6 0.000000298 0.000013679 -0.000001063 15 6 -0.000000645 -0.000006869 -0.000006809 16 6 -0.000000713 0.000002845 0.000000893 17 6 0.000000697 0.000000836 -0.000000838 18 6 -0.000002409 -0.000005654 -0.000000366 19 6 0.000000661 0.000005015 -0.000001970 20 6 -0.000000753 0.000001558 0.000002365 21 6 -0.000001596 -0.000006000 0.000011792 22 6 0.000005411 -0.000000639 0.000000717 23 6 0.000008458 0.000001548 -0.000001825 24 6 -0.000000545 0.000002695 -0.000000228 25 6 0.000000350 0.000002865 -0.000000323 26 6 0.000002343 0.000000752 -0.000004015 27 6 0.000000312 0.000004424 0.000002889 28 6 0.000000021 -0.000004126 -0.000002279 29 6 -0.000002552 -0.000001284 0.000004445 30 6 -0.000000162 -0.000008698 -0.000002447 31 6 -0.000001846 -0.000001425 0.000003710 32 1 0.000001331 0.000001856 -0.000001611 33 1 -0.000001180 0.000003060 -0.000000045 34 1 0.000000377 -0.000001528 -0.000000830 35 1 -0.000000436 -0.000000484 0.000001368 36 1 -0.000001071 0.000003669 -0.000001707 37 1 0.000002144 -0.000002046 -0.000000742 38 1 0.000001069 -0.000001941 -0.000000111 39 1 0.000000648 -0.000001426 0.000000290 40 1 -0.000001631 -0.000001547 0.000000399 41 1 -0.000000579 -0.000000210 -0.000001191 42 1 -0.000000342 0.000002109 0.000000348 43 1 0.000002580 0.000000589 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013679 RMS 0.000003265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005521 RMS 0.000001609 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= -5.54D-09 DEPred=-5.34D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.66D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00249 0.00847 0.01064 0.01104 Eigenvalues --- 0.01210 0.01456 0.01505 0.01589 0.01788 Eigenvalues --- 0.01823 0.01875 0.01917 0.02029 0.02092 Eigenvalues --- 0.02100 0.02150 0.02158 0.02174 0.02187 Eigenvalues --- 0.02187 0.02212 0.02217 0.02222 0.02341 Eigenvalues --- 0.02348 0.02403 0.02450 0.02511 0.02588 Eigenvalues --- 0.02708 0.02893 0.03275 0.03933 0.04730 Eigenvalues --- 0.05274 0.05636 0.05916 0.06557 0.06633 Eigenvalues --- 0.07716 0.07837 0.09213 0.09810 0.12149 Eigenvalues --- 0.12948 0.15436 0.15880 0.15896 0.15967 Eigenvalues --- 0.16000 0.16001 0.16008 0.16037 0.16192 Eigenvalues --- 0.16534 0.17163 0.17833 0.20341 0.20910 Eigenvalues --- 0.21997 0.22213 0.22803 0.22908 0.23440 Eigenvalues --- 0.23840 0.23935 0.24205 0.24577 0.24867 Eigenvalues --- 0.25003 0.25009 0.25130 0.25877 0.26848 Eigenvalues --- 0.28799 0.30262 0.30752 0.31120 0.31739 Eigenvalues --- 0.32687 0.33268 0.34467 0.34756 0.34977 Eigenvalues --- 0.35085 0.35123 0.35210 0.35341 0.35400 Eigenvalues --- 0.35413 0.35443 0.35598 0.35671 0.35760 Eigenvalues --- 0.35929 0.35978 0.36490 0.39581 0.40935 Eigenvalues --- 0.41958 0.42542 0.43438 0.45799 0.46657 Eigenvalues --- 0.46772 0.47602 0.47915 0.49236 0.49604 Eigenvalues --- 0.49831 0.51168 0.51865 0.52382 0.53758 Eigenvalues --- 0.54812 0.56336 0.56871 0.58204 0.60117 Eigenvalues --- 0.64148 0.66103 1.28565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.33993060D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58880983D-03 Quartic linear search produced a step of 0.07414. Iteration 1 RMS(Cart)= 0.00012429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00000 0.00000 0.00001 0.00001 3.29225 R2 3.23926 -0.00000 -0.00000 -0.00001 -0.00001 3.23926 R3 2.53846 0.00000 -0.00000 -0.00000 -0.00000 2.53846 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 -0.00000 -0.00001 -0.00001 1.84820 R6 2.59846 0.00000 0.00000 0.00001 0.00001 2.59847 R7 2.56070 0.00000 0.00000 0.00001 0.00001 2.56071 R8 2.50054 0.00000 0.00000 0.00001 0.00001 2.50055 R9 2.55985 -0.00000 -0.00000 -0.00001 -0.00001 2.55984 R10 2.49616 0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 -0.00000 -0.00000 -0.00001 -0.00001 2.53248 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45983 0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60228 -0.00000 0.00000 -0.00000 -0.00000 2.60228 R15 2.19203 -0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00001 2.86833 R19 2.05231 0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.98244 -0.00000 -0.00000 -0.00003 -0.00004 2.98240 R22 2.77201 0.00000 -0.00000 -0.00000 -0.00000 2.77200 R23 2.78938 -0.00000 -0.00000 -0.00001 -0.00002 2.78937 R24 2.77222 0.00000 -0.00000 -0.00001 -0.00001 2.77221 R25 2.99849 0.00000 0.00001 0.00006 0.00007 2.99855 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73223 -0.00000 -0.00000 -0.00000 -0.00000 2.73223 R29 2.55876 0.00000 0.00000 0.00002 0.00002 2.55877 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79182 -0.00000 -0.00000 -0.00001 -0.00001 2.79181 R33 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R38 2.64578 -0.00001 0.00000 -0.00001 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 0.00001 0.00001 2.61819 R40 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R41 2.64532 -0.00000 0.00000 -0.00001 -0.00001 2.64531 R42 2.04830 0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R44 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 R45 2.61919 0.00000 0.00000 0.00001 0.00001 2.61919 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55427 -0.00000 -0.00000 -0.00001 -0.00001 1.55426 A2 1.86631 -0.00000 0.00000 0.00001 0.00001 1.86632 A3 1.79428 -0.00000 -0.00000 -0.00002 -0.00002 1.79426 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 -0.00000 -0.00001 -0.00001 2.09525 A7 2.27718 0.00000 0.00000 0.00001 0.00001 2.27719 A8 1.94926 0.00000 -0.00000 0.00000 -0.00000 1.94926 A9 2.00022 0.00000 0.00000 0.00001 0.00001 2.00023 A10 2.15906 -0.00000 -0.00000 -0.00001 -0.00001 2.15905 A11 2.12390 0.00000 -0.00000 0.00000 0.00000 2.12390 A12 1.92604 0.00000 0.00000 0.00001 0.00001 1.92605 A13 2.21303 -0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14412 -0.00000 -0.00000 -0.00001 -0.00002 2.14410 A15 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 0.00000 0.00001 0.00001 1.89042 A17 1.90545 -0.00000 -0.00000 -0.00000 -0.00000 1.90544 A18 1.96292 -0.00000 -0.00000 -0.00001 -0.00001 1.96291 A19 1.87509 0.00000 -0.00000 0.00000 0.00000 1.87509 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97562 -0.00000 0.00000 -0.00000 -0.00000 1.97561 A22 2.00371 0.00000 -0.00000 -0.00000 -0.00000 2.00371 A23 2.00862 0.00000 -0.00000 -0.00001 -0.00001 2.00861 A24 2.11374 0.00000 -0.00000 -0.00001 -0.00001 2.11372 A25 2.11350 0.00000 -0.00000 0.00001 0.00001 2.11350 A26 2.02311 0.00000 0.00000 0.00002 0.00002 2.02313 A27 2.16534 -0.00000 0.00000 0.00002 0.00002 2.16536 A28 1.95419 0.00000 0.00000 0.00001 0.00001 1.95419 A29 2.07609 0.00000 -0.00000 -0.00000 -0.00000 2.07609 A30 2.09344 -0.00000 -0.00000 -0.00004 -0.00005 2.09339 A31 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A32 2.08357 0.00000 -0.00000 -0.00000 -0.00000 2.08357 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10707 -0.00000 -0.00000 -0.00001 -0.00001 2.10707 A35 2.07532 0.00000 0.00000 0.00001 0.00001 2.07533 A36 2.08462 -0.00000 -0.00000 -0.00000 -0.00001 2.08462 A37 2.04533 0.00000 0.00000 0.00002 0.00003 2.04535 A38 2.05969 0.00000 -0.00000 -0.00001 -0.00001 2.05968 A39 2.16496 -0.00000 -0.00000 -0.00002 -0.00002 2.16494 A40 2.11435 -0.00000 -0.00000 -0.00004 -0.00004 2.11431 A41 2.05772 0.00000 -0.00000 -0.00001 -0.00001 2.05771 A42 2.10986 -0.00000 -0.00000 -0.00001 -0.00001 2.10985 A43 2.11158 0.00000 0.00000 0.00003 0.00003 2.11161 A44 2.19295 0.00000 0.00000 0.00002 0.00002 2.19297 A45 2.02662 -0.00000 0.00000 0.00000 0.00001 2.02662 A46 2.12816 0.00000 0.00000 0.00000 0.00000 2.12816 A47 1.92593 -0.00000 -0.00000 -0.00003 -0.00003 1.92590 A48 1.94729 -0.00000 0.00000 0.00001 0.00001 1.94729 A49 1.99239 0.00000 -0.00000 0.00000 0.00000 1.99239 A50 2.19503 0.00000 0.00000 0.00000 0.00000 2.19503 A51 2.09566 -0.00000 0.00000 -0.00001 -0.00001 2.09565 A52 1.93170 0.00000 0.00000 0.00001 0.00001 1.93171 A53 2.10229 -0.00000 -0.00000 -0.00001 -0.00001 2.10228 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99712 -0.00000 -0.00000 -0.00001 -0.00001 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20767 0.00000 0.00000 0.00001 0.00001 2.20768 A58 2.11808 0.00000 -0.00000 0.00000 0.00000 2.11808 A59 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07715 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10264 -0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07304 -0.00000 -0.00000 -0.00001 -0.00001 2.07303 A64 2.08849 0.00000 -0.00000 -0.00000 -0.00000 2.08849 A65 2.09892 0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09726 -0.00000 0.00000 0.00000 0.00000 2.09726 A68 2.09238 0.00000 -0.00000 -0.00000 -0.00000 2.09238 A69 2.09354 0.00000 -0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09559 A72 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08012 -0.00000 0.00000 -0.00000 0.00000 2.08012 A75 2.09533 0.00000 -0.00000 -0.00000 -0.00001 2.09533 A76 3.14161 0.00000 0.00000 0.00003 0.00003 3.14164 A77 3.14138 -0.00000 0.00001 -0.00004 -0.00003 3.14135 D1 0.00642 -0.00000 0.00001 -0.00005 -0.00004 0.00638 D2 3.13181 -0.00000 0.00000 -0.00002 -0.00002 3.13179 D3 -0.00744 0.00000 -0.00001 0.00005 0.00005 -0.00739 D4 3.12306 0.00000 -0.00000 0.00002 0.00002 3.12308 D5 -0.84883 -0.00000 0.00000 0.00003 0.00004 -0.84879 D6 1.67857 -0.00000 0.00000 -0.00000 -0.00000 1.67857 D7 2.90046 0.00000 0.00000 0.00003 0.00004 2.90050 D8 -0.00791 0.00000 -0.00001 -0.00002 -0.00003 -0.00794 D9 3.13458 -0.00000 0.00000 -0.00003 -0.00003 3.13455 D10 0.00692 0.00000 0.00000 0.00007 0.00007 0.00699 D11 -3.13288 -0.00000 0.00000 -0.00001 -0.00001 -3.13289 D12 -0.00084 0.00000 -0.00001 0.00008 0.00007 -0.00077 D13 3.11761 0.00000 -0.00000 0.00006 0.00006 3.11766 D14 0.00554 -0.00000 0.00001 -0.00003 -0.00003 0.00551 D15 -3.13693 -0.00000 0.00000 -0.00003 -0.00003 -3.13696 D16 -0.00406 -0.00000 0.00000 -0.00010 -0.00009 -0.00416 D17 3.13582 -0.00000 0.00000 -0.00002 -0.00002 3.13580 D18 -3.11933 -0.00000 -0.00000 -0.00007 -0.00008 -3.11940 D19 0.02056 -0.00000 -0.00000 0.00000 -0.00000 0.02056 D20 -0.84130 0.00000 -0.00001 -0.00006 -0.00007 -0.84137 D21 -2.99571 -0.00000 -0.00001 -0.00006 -0.00007 -2.99578 D22 1.21459 0.00000 -0.00001 -0.00006 -0.00007 1.21453 D23 2.27161 -0.00000 -0.00000 -0.00009 -0.00009 2.27152 D24 0.11720 -0.00000 -0.00000 -0.00009 -0.00009 0.11711 D25 -1.95568 0.00000 -0.00000 -0.00009 -0.00009 -1.95577 D26 -0.00348 0.00000 -0.00001 0.00004 0.00003 -0.00345 D27 -3.12988 0.00000 -0.00000 0.00001 0.00000 -3.12988 D28 -0.00251 0.00000 -0.00000 0.00001 0.00001 -0.00250 D29 -3.13476 0.00000 0.00000 -0.00001 -0.00001 -3.13477 D30 1.17819 -0.00000 -0.00000 -0.00003 -0.00003 1.17817 D31 -1.30607 -0.00000 0.00000 0.00001 0.00001 -1.30606 D32 -2.61177 -0.00000 -0.00000 -0.00003 -0.00004 -2.61181 D33 -2.99337 0.00000 0.00000 -0.00002 -0.00002 -2.99339 D34 0.80555 0.00000 0.00000 0.00001 0.00002 0.80557 D35 -0.50015 -0.00000 -0.00000 -0.00003 -0.00003 -0.50018 D36 -0.89633 0.00000 0.00000 -0.00002 -0.00002 -0.89635 D37 2.90259 0.00000 0.00000 0.00001 0.00001 2.90260 D38 1.59689 -0.00000 -0.00000 -0.00003 -0.00003 1.59686 D39 -0.03233 -0.00000 0.00000 0.00002 0.00002 -0.03231 D40 -2.58330 -0.00000 -0.00001 -0.00007 -0.00007 -2.58337 D41 2.44218 -0.00000 -0.00000 -0.00001 -0.00001 2.44217 D42 -0.10878 -0.00000 -0.00001 -0.00010 -0.00011 -0.10889 D43 0.08146 -0.00000 -0.00000 -0.00002 -0.00003 0.08144 D44 2.67873 0.00000 0.00000 0.00004 0.00004 2.67877 D45 -2.40041 0.00000 -0.00000 -0.00002 -0.00002 -2.40043 D46 0.19685 0.00000 0.00000 0.00004 0.00005 0.19690 D47 -2.87255 0.00000 -0.00001 -0.00007 -0.00008 -2.87262 D48 0.28538 0.00000 -0.00001 -0.00008 -0.00009 0.28529 D49 -0.25159 0.00000 0.00000 0.00001 0.00001 -0.25158 D50 2.90633 0.00000 0.00000 -0.00000 -0.00000 2.90633 D51 2.31326 -0.00000 -0.00001 -0.00007 -0.00008 2.31319 D52 -0.81200 -0.00000 -0.00001 -0.00008 -0.00009 -0.81209 D53 0.01597 -0.00000 0.00000 0.00003 0.00003 0.01601 D54 3.06213 0.00000 0.00001 0.00007 0.00008 3.06221 D55 -2.55507 -0.00000 -0.00001 -0.00006 -0.00007 -2.55514 D56 0.49109 -0.00000 -0.00000 -0.00002 -0.00002 0.49107 D57 1.16968 -0.00000 -0.00000 0.00001 0.00001 1.16968 D58 -2.06735 0.00000 0.00000 0.00005 0.00005 -2.06730 D59 -0.23757 -0.00000 0.00000 0.00002 0.00002 -0.23754 D60 -2.57429 0.00000 0.00000 0.00004 0.00004 -2.57425 D61 2.28085 -0.00000 -0.00000 -0.00005 -0.00005 2.28080 D62 -0.05587 -0.00000 -0.00000 -0.00003 -0.00003 -0.05590 D63 3.12856 0.00000 0.00000 0.00002 0.00002 3.12858 D64 -0.20734 0.00000 -0.00000 0.00000 0.00000 -0.20734 D65 -0.02953 0.00000 0.00000 0.00003 0.00003 -0.02950 D66 2.91775 0.00000 0.00000 0.00002 0.00002 2.91776 D67 -2.85082 -0.00000 0.00000 -0.00001 -0.00001 -2.85082 D68 0.45758 0.00000 -0.00000 -0.00001 -0.00002 0.45757 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48155 D70 -2.49324 0.00000 -0.00000 -0.00000 -0.00000 -2.49325 D71 -0.24879 -0.00000 -0.00000 -0.00002 -0.00002 -0.24881 D72 2.71497 -0.00000 -0.00000 -0.00001 -0.00001 2.71495 D73 2.79682 0.00000 0.00001 0.00007 0.00007 2.79690 D74 -0.24648 0.00000 0.00000 0.00002 0.00003 -0.24645 D75 -0.04894 -0.00000 -0.00000 -0.00009 -0.00009 -0.04903 D76 3.07557 0.00000 -0.00001 -0.00006 -0.00006 3.07551 D77 1.28811 -0.00000 -0.00000 -0.00012 -0.00012 1.28798 D78 -1.87057 0.00000 -0.00001 -0.00008 -0.00009 -1.87067 D79 -2.66694 -0.00000 -0.00001 -0.00015 -0.00016 -2.66710 D80 0.45757 -0.00000 -0.00001 -0.00012 -0.00013 0.45744 D81 0.00729 -0.00000 0.00001 -0.00005 -0.00004 0.00725 D82 3.13874 -0.00000 0.00000 -0.00003 -0.00003 3.13872 D83 -3.12202 -0.00000 0.00000 -0.00001 -0.00001 -3.12203 D84 0.00943 0.00000 -0.00000 0.00000 0.00000 0.00943 D85 -2.95208 -0.00000 -0.00001 -0.00007 -0.00008 -2.95216 D86 0.19014 -0.00000 -0.00001 -0.00008 -0.00009 0.19005 D87 0.20009 -0.00000 -0.00000 -0.00009 -0.00010 0.19999 D88 -2.94088 -0.00000 -0.00000 -0.00010 -0.00010 -2.94098 D89 -3.13194 -0.00000 -0.00000 -0.00001 -0.00001 -3.13195 D90 0.02186 -0.00000 -0.00000 -0.00001 -0.00002 0.02184 D91 0.00903 0.00000 -0.00000 -0.00000 -0.00000 0.00903 D92 -3.12035 -0.00000 -0.00000 -0.00001 -0.00001 -3.12036 D93 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D94 -0.00643 0.00000 0.00000 0.00001 0.00001 -0.00642 D95 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D96 3.13577 0.00000 0.00000 0.00001 0.00001 3.13577 D97 -0.00484 -0.00000 0.00000 -0.00000 0.00000 -0.00484 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12475 0.00000 0.00000 0.00001 0.00001 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13985 D103 3.13395 0.00000 0.00000 0.00000 0.00001 3.13395 D104 -0.00446 0.00000 0.00000 0.00001 0.00001 -0.00446 D105 0.00340 -0.00000 -0.00000 -0.00000 -0.00000 0.00340 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000593 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-2.409361D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730916 5.239279 7.315640 2 9 0 -1.079503 8.017291 3.887366 3 9 0 3.945549 9.708167 4.072919 4 8 0 3.113594 5.632042 4.849644 5 1 0 3.280699 5.418308 3.910001 6 7 0 5.201755 7.489945 0.926747 7 7 0 4.345756 6.050876 2.432691 8 7 0 4.955684 7.084346 3.061097 9 7 0 2.068338 7.504063 8.474318 10 7 0 -0.544911 9.412615 15.371636 11 6 0 4.517457 6.343036 1.155991 12 6 0 5.454962 7.929611 2.148848 13 6 0 4.961423 7.152077 4.512445 14 6 0 3.563678 6.915068 5.054679 15 6 0 2.451336 8.030411 4.957303 16 6 0 1.093649 7.559784 4.619695 17 6 0 0.155104 8.435704 4.211592 18 6 0 0.398198 9.854107 4.351153 19 6 0 1.688080 10.265560 4.332527 20 6 0 2.695142 9.394211 4.474944 21 6 0 3.121830 7.536306 6.307904 22 6 0 2.340467 6.870435 7.370299 23 6 0 1.069883 5.464109 8.881132 24 6 0 1.347549 6.719534 9.346836 25 6 0 0.942834 7.281664 10.650139 26 6 0 0.410416 6.470346 11.660125 27 6 0 0.024061 7.013228 12.874862 28 6 0 0.172523 8.387138 13.098194 29 6 0 0.709966 9.207599 12.100330 30 6 0 1.090707 8.653388 10.888334 31 6 0 -0.224130 8.954202 14.355517 32 1 0 4.136098 5.705573 0.371687 33 1 0 5.982300 8.833330 2.414610 34 1 0 0.856474 6.508621 4.717866 35 1 0 -0.441468 10.492740 4.620690 36 1 0 3.768533 8.308072 6.712452 37 1 0 0.512420 4.671907 9.358901 38 1 0 0.303781 5.402088 11.508315 39 1 0 -0.385860 6.377806 13.651440 40 1 0 0.825614 10.271127 12.275487 41 1 0 1.507267 9.282573 10.111063 42 1 0 5.362913 8.117094 4.807437 43 1 0 5.603914 6.360620 4.906143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231526 0.000000 3 F 5.949016 5.305152 0.000000 4 O 2.854329 4.919090 4.232050 0.000000 5 H 3.745965 5.076079 4.344129 0.978026 0.000000 6 N 7.611187 6.964019 4.049316 4.816778 4.108764 7 N 5.598149 5.951160 4.028187 2.745052 1.927936 8 N 5.648410 6.162515 2.988075 2.949811 2.510358 9 N 2.566249 5.586808 5.268237 4.211328 5.162672 10 N 9.353887 11.581069 12.161932 11.763915 12.726306 11 C 6.850136 6.448992 4.489950 4.014899 3.157414 12 C 6.913909 6.762349 3.023845 4.249133 3.759751 13 C 4.685389 6.134501 2.785459 2.416336 2.488720 14 C 3.358456 4.912906 2.985143 1.375054 1.905428 15 C 3.724403 3.689411 2.414471 2.490452 2.933900 16 C 3.613720 2.338420 3.612180 2.801650 3.142097 17 C 4.726038 1.343296 4.000733 4.125566 4.354880 18 C 5.644551 2.402622 3.561237 5.044571 5.308459 19 C 5.845023 3.593382 2.339711 4.875345 5.119649 20 C 5.124719 4.060677 1.350448 3.803868 4.058305 21 C 2.868189 4.872530 3.223453 2.398502 3.203295 22 C 1.742185 5.014209 4.636995 2.912910 3.868639 23 C 1.714140 6.006354 7.028541 4.523035 5.440766 24 C 2.542417 6.113964 6.595129 4.952402 5.915186 25 C 3.988896 7.096907 7.626536 6.409305 7.373410 26 C 4.704657 8.064035 8.974762 7.375132 8.331250 27 C 6.079901 9.110492 10.005747 8.709593 9.670480 28 C 6.765762 9.302887 9.870990 9.180361 10.143845 29 C 6.299457 8.489511 8.669423 8.434125 9.383436 30 C 4.982986 7.357172 7.464085 7.048856 7.997433 31 C 8.196507 10.544745 11.121444 10.608429 11.571308 32 H 7.363478 6.701234 5.454923 4.593803 3.651561 33 H 7.416978 7.259752 2.768336 4.940356 4.604044 34 H 3.020647 2.591104 4.493933 2.424942 2.778181 35 H 6.291332 2.659455 4.490158 6.026381 6.333203 36 H 3.732721 5.618639 2.993115 3.325678 4.054929 37 H 2.445723 6.607836 8.067955 5.293520 6.157190 38 H 4.431901 8.175061 9.332197 7.230893 8.160679 39 H 6.776382 9.925028 11.027261 9.501260 10.452747 40 H 7.123142 8.892121 8.793921 9.049812 9.977908 41 H 4.920634 6.857602 6.525759 6.602211 7.518695 42 H 5.269184 6.508549 2.253875 3.352119 3.524834 43 H 4.697147 6.960641 3.827598 2.595325 2.697699 6 7 8 9 10 6 N 0.000000 7 N 2.252004 0.000000 8 N 2.186438 1.354609 0.000000 9 N 8.172169 6.618130 6.149463 0.000000 10 N 15.664471 14.235035 13.683083 7.618703 0.000000 11 C 1.355071 1.320909 2.090697 7.804107 15.399170 12 C 1.323235 2.200125 1.340131 7.187621 14.595887 13 C 3.609591 2.432502 1.452939 4.918361 12.383529 14 C 4.478125 2.869372 2.437356 3.778477 11.382348 15 C 4.909409 3.725729 3.280609 3.576748 10.924574 16 C 5.524426 4.199523 4.191728 3.976335 11.032774 17 C 6.095356 5.139403 5.118142 4.764374 11.224569 18 C 6.355311 5.807605 5.486939 5.031159 11.069572 19 C 5.625770 5.332558 4.734331 4.992484 11.294941 20 C 4.743315 4.251260 3.527674 4.467722 11.368210 21 C 5.769324 4.326867 3.756201 2.409198 9.955740 22 C 7.077438 5.391923 5.045229 1.301690 8.877470 23 C 9.189593 7.256585 7.183134 2.307340 7.766911 24 C 9.292273 7.565828 7.256875 1.377065 6.865297 25 C 10.617257 8.978930 8.586936 2.459759 5.389515 26 C 11.798386 10.040339 9.745755 3.737197 4.831657 27 C 13.030473 11.342050 10.983440 4.876963 3.509226 28 C 13.200086 11.688753 11.194607 5.074856 2.595160 29 C 12.164516 10.800329 10.209900 4.230268 3.509729 30 C 10.839167 9.426893 8.869362 2.846785 4.832356 31 C 14.557340 13.094539 12.565459 6.476636 1.159974 32 H 2.151209 2.100221 3.131400 8.553528 16.144736 33 H 2.151202 3.228104 2.128575 7.335266 14.519800 34 H 5.849534 4.196027 4.458684 4.070682 11.131032 35 H 7.382951 6.887308 6.571052 5.484685 10.805564 36 H 6.016465 4.872831 4.029793 2.577065 9.736903 37 H 10.051489 8.035447 8.076187 3.350294 7.729505 38 H 11.845627 9.956176 9.789060 4.091099 5.632926 39 H 13.941884 12.180124 11.882199 5.839018 3.492053 40 H 12.477159 11.273090 10.588581 4.863115 3.493068 41 H 10.060538 8.801039 8.150203 2.481297 5.648183 42 H 3.934342 3.308064 2.069326 4.967500 12.173046 43 H 4.156044 2.792287 2.085228 5.151663 12.515960 11 12 13 14 15 11 C 0.000000 12 C 2.093299 0.000000 13 C 3.481011 2.536677 0.000000 14 C 4.054218 3.612493 1.517854 0.000000 15 C 4.643927 4.113314 2.696277 1.578220 0.000000 16 C 5.019978 5.026222 3.890681 2.589578 1.476070 17 C 5.722419 5.709601 4.983866 3.826423 2.448066 18 C 6.285298 5.841634 5.305658 4.376432 2.812233 19 C 5.786358 4.941104 4.521164 3.907066 2.443111 20 C 4.862709 3.895174 3.188197 2.690092 1.466990 21 C 5.469358 4.784971 2.599117 1.466881 1.586766 22 C 6.605684 6.171344 3.887938 2.619224 2.679624 23 C 8.505061 8.404240 6.089231 4.792289 4.887817 24 C 8.790905 8.375330 6.051323 4.834467 4.712191 25 C 10.188120 9.646299 7.337380 6.189701 5.936715 26 C 11.279221 10.864681 8.500927 7.332991 7.178230 27 C 12.568679 12.057439 9.712201 8.584509 8.343505 28 C 12.871403 12.165594 9.908281 8.852404 8.461345 29 C 11.936551 11.098659 8.937340 7.939809 7.445869 30 C 10.573497 9.795366 7.608439 6.570302 6.116906 31 C 14.266335 13.502024 11.270479 10.247495 9.815189 32 H 1.080244 3.137523 4.463117 4.870417 5.410284 33 H 3.151421 1.079548 2.875712 4.061949 4.424667 34 H 5.110495 5.455745 4.160149 2.758187 2.217377 35 H 7.335878 6.888216 6.353186 5.387882 3.813749 36 H 5.941087 4.879935 2.756691 2.175003 2.211934 37 H 9.280125 9.328784 7.030861 5.733086 5.866261 38 H 11.216553 10.978281 8.584771 7.386844 7.378065 39 H 13.423113 12.993573 10.616693 9.475854 9.293482 40 H 12.357297 11.378154 9.332642 8.420225 7.824296 41 H 9.894212 8.989531 6.914820 5.949868 5.387060 42 H 4.146702 2.666781 1.086036 2.177898 2.916720 43 H 3.904400 3.175940 1.092793 2.119442 3.567852 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412402 1.445835 0.000000 19 C 2.785145 2.390191 1.354044 0.000000 20 C 2.439437 2.727615 2.345801 1.339293 0.000000 21 C 2.638962 3.742313 4.076671 3.661499 2.644544 22 C 3.097673 4.147687 4.667970 4.602232 3.857242 23 C 4.748922 5.609973 6.343812 6.642733 6.123860 24 C 4.807946 5.544177 5.973580 6.150899 5.718849 25 C 6.038738 6.588416 6.825783 7.026468 6.757698 26 C 7.156908 7.707688 8.054257 8.350435 8.086766 27 C 8.342093 8.780254 8.992451 9.290754 9.130300 28 C 8.568427 8.886752 8.872072 9.091882 9.040921 29 C 7.669576 7.945809 7.782346 7.900301 7.881767 30 C 6.363318 6.745489 6.682517 6.777504 6.652414 31 C 9.923063 10.164245 10.064016 10.287689 10.312201 32 H 5.544382 6.168209 6.856995 6.517248 5.702554 33 H 5.512099 6.110930 5.997865 4.916301 3.919817 34 H 1.082051 2.112317 3.396582 3.867123 3.430210 35 H 3.310410 2.180517 1.088826 2.160931 3.326610 36 H 3.477725 4.396301 4.396034 3.718076 2.708931 37 H 5.580120 6.386598 7.207342 7.611542 7.135648 38 H 7.261724 7.903613 8.429375 8.778473 8.433503 39 H 9.228133 9.676690 9.959657 10.308153 10.139002 40 H 8.126154 8.297275 7.946802 7.989650 8.069238 41 H 5.770113 6.111406 5.893492 5.864336 5.761020 42 H 4.309578 5.251459 5.279565 4.283205 2.976337 43 H 4.675739 5.871789 6.293801 5.559797 4.224873 21 22 23 24 25 21 C 0.000000 22 C 1.477361 0.000000 23 C 3.889214 2.423789 0.000000 24 C 3.612519 2.217060 1.367506 0.000000 25 C 4.864964 3.588849 2.539495 1.475935 0.000000 26 C 6.093792 4.720993 3.028236 2.508310 1.400634 27 C 7.279747 5.973805 4.409467 3.779530 2.421899 28 C 7.451870 6.309449 5.208932 4.270161 2.794356 29 C 6.493265 5.522142 4.950403 3.765462 2.422087 30 C 5.133583 4.137317 3.768394 2.486358 1.400082 31 C 8.830059 7.727387 6.619979 5.705331 4.229541 32 H 6.294363 7.318590 9.048239 9.452906 10.877848 33 H 5.002230 6.455599 8.792008 8.602605 9.778949 34 H 2.952320 3.060808 4.297596 4.659721 5.983053 35 H 4.927909 5.331098 6.761855 6.306673 6.970048 36 H 1.085129 2.130477 4.480402 3.914663 4.954136 37 H 4.931773 3.482789 1.080098 2.211417 2.943362 38 H 6.288129 4.840177 2.737308 2.738085 2.162790 39 H 8.220312 6.865004 5.070491 4.653075 3.404437 40 H 6.954416 6.157951 5.889715 4.632842 3.404760 41 H 4.485563 3.744919 4.035431 2.679313 2.147749 42 H 2.758835 4.154227 6.485632 6.219523 7.373752 43 H 3.083490 4.120929 6.096039 6.161592 7.454359 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408054 1.399838 0.000000 29 C 2.788559 2.426032 1.399191 0.000000 30 C 2.413323 2.788216 2.407786 1.386018 0.000000 31 C 3.719856 2.453837 1.435185 2.454102 3.720301 32 H 11.911944 13.226799 13.596496 12.710768 11.338602 33 H 11.050300 12.174985 12.169288 11.034072 9.785912 34 H 6.956680 8.214872 8.615481 7.861725 6.536786 35 H 8.152239 8.969676 8.756634 7.676093 6.709258 36 H 6.255689 7.326185 7.329068 6.260447 4.972724 37 H 2.922400 4.252324 5.282119 5.303485 4.304157 38 H 1.084248 2.131072 3.384593 3.872645 3.402144 39 H 2.146615 1.083914 2.157611 3.408006 3.872116 40 H 3.872595 3.408173 2.157033 1.084042 2.147452 41 H 3.392830 3.871487 3.392094 2.144409 1.083304 42 H 8.613846 9.736797 9.785179 8.719254 7.450951 43 H 8.520606 9.749930 10.035760 9.154907 7.836608 31 32 33 34 35 31 C 0.000000 32 H 15.003756 0.000000 33 H 13.458070 4.167117 0.000000 34 H 10.001644 5.503644 6.081394 0.000000 35 H 9.858053 7.869251 6.991797 4.191337 0.000000 36 H 8.647270 6.863921 4.862933 3.961879 5.183855 37 H 6.621686 9.745231 9.770374 5.003109 7.565887 38 H 4.582877 11.781479 11.256753 6.902180 8.597065 39 H 2.675761 14.044638 13.147221 9.020491 9.924225 40 H 2.676337 13.172094 11.220320 8.442455 7.762122 41 H 4.595754 10.703323 8.914210 6.099583 5.950316 42 H 11.094216 5.195805 2.573375 4.785729 6.274505 43 H 11.401027 4.810911 3.530610 4.753476 7.328201 36 37 38 39 40 36 H 0.000000 37 H 5.552266 0.000000 38 H 6.591627 2.279622 0.000000 39 H 8.314713 4.705623 2.453694 0.000000 40 H 6.592550 6.321063 4.956653 4.303355 0.000000 41 H 4.196848 4.776370 4.296377 4.955388 2.475201 42 H 2.491507 7.490822 8.824276 10.690646 8.999928 43 H 3.228613 6.971521 8.520497 10.599901 9.614127 41 42 43 41 H 0.000000 42 H 6.659790 0.000000 43 H 7.239579 1.775675 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259698 0.0643850 0.0619693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9846858986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9505346963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000098 0.000040 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1698 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 959. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3240 240. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498361 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001229 -0.000000440 -0.000001476 2 9 -0.000001193 -0.000002607 -0.000000144 3 9 -0.000003090 0.000002328 0.000000678 4 8 0.000000815 -0.000001090 0.000005833 5 1 0.000001556 0.000000536 -0.000003800 6 7 -0.000007000 0.000002742 0.000000950 7 7 0.000002666 0.000002186 -0.000001682 8 7 -0.000002670 0.000004163 0.000000682 9 7 -0.000001070 -0.000002353 0.000000472 10 7 0.000000805 -0.000003798 -0.000002019 11 6 0.000003035 -0.000000382 -0.000001605 12 6 0.000007059 -0.000002412 0.000003762 13 6 -0.000003188 -0.000000203 0.000000525 14 6 0.000002842 0.000007819 -0.000004125 15 6 -0.000002431 -0.000004049 0.000000138 16 6 -0.000000485 -0.000000640 0.000000001 17 6 0.000001474 0.000002253 0.000000836 18 6 -0.000000567 -0.000004443 -0.000000698 19 6 -0.000002859 -0.000000601 -0.000000037 20 6 0.000001469 0.000005311 0.000000277 21 6 -0.000003939 -0.000002982 0.000003771 22 6 0.000001974 -0.000000247 0.000000503 23 6 0.000002819 0.000001619 -0.000000783 24 6 0.000000908 0.000001334 -0.000000076 25 6 0.000000703 0.000000509 0.000000354 26 6 0.000001173 0.000001697 -0.000001457 27 6 0.000001669 0.000001722 -0.000001298 28 6 0.000000529 -0.000003262 -0.000000306 29 6 -0.000002012 -0.000003947 0.000001947 30 6 -0.000000579 -0.000004623 -0.000001203 31 6 -0.000003956 0.000002098 0.000004141 32 1 0.000000753 0.000001429 -0.000001577 33 1 -0.000000722 0.000003843 -0.000000927 34 1 -0.000000148 -0.000000976 -0.000000225 35 1 -0.000001137 -0.000000153 0.000000415 36 1 -0.000000183 0.000002928 -0.000000698 37 1 0.000001347 -0.000002150 -0.000000093 38 1 0.000001174 -0.000002676 -0.000000493 39 1 0.000000399 -0.000001766 0.000000941 40 1 -0.000001496 -0.000000520 0.000000674 41 1 -0.000000414 -0.000000373 -0.000001019 42 1 -0.000000091 0.000001942 -0.000000357 43 1 0.000002828 0.000000238 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007819 RMS 0.000002342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004907 RMS 0.000001204 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.24D-09 DEPred=-2.41D-09 R= 9.29D-01 Trust test= 9.29D-01 RLast= 5.42D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00169 0.00228 0.00752 0.01066 0.01096 Eigenvalues --- 0.01232 0.01448 0.01468 0.01567 0.01788 Eigenvalues --- 0.01828 0.01882 0.01908 0.02041 0.02091 Eigenvalues --- 0.02101 0.02148 0.02157 0.02167 0.02187 Eigenvalues --- 0.02187 0.02212 0.02217 0.02219 0.02330 Eigenvalues --- 0.02373 0.02389 0.02444 0.02518 0.02578 Eigenvalues --- 0.02803 0.02898 0.03880 0.04425 0.04670 Eigenvalues --- 0.05384 0.05457 0.05963 0.06598 0.06682 Eigenvalues --- 0.07851 0.07857 0.09242 0.09872 0.12189 Eigenvalues --- 0.12909 0.15308 0.15880 0.15959 0.15988 Eigenvalues --- 0.16001 0.16002 0.16015 0.16054 0.16142 Eigenvalues --- 0.16513 0.17293 0.17712 0.20333 0.20921 Eigenvalues --- 0.22004 0.22433 0.22781 0.22924 0.23645 Eigenvalues --- 0.23869 0.24010 0.24204 0.24500 0.24880 Eigenvalues --- 0.24987 0.25003 0.25288 0.25892 0.26513 Eigenvalues --- 0.28624 0.30118 0.30533 0.31173 0.32226 Eigenvalues --- 0.32707 0.33300 0.34447 0.34725 0.34975 Eigenvalues --- 0.35075 0.35095 0.35222 0.35344 0.35403 Eigenvalues --- 0.35411 0.35438 0.35586 0.35728 0.35776 Eigenvalues --- 0.35934 0.35983 0.36845 0.39921 0.41536 Eigenvalues --- 0.42032 0.42544 0.43008 0.45815 0.46575 Eigenvalues --- 0.46668 0.47664 0.47952 0.49008 0.49534 Eigenvalues --- 0.49895 0.51076 0.51212 0.52416 0.53637 Eigenvalues --- 0.54563 0.55923 0.56715 0.57882 0.60387 Eigenvalues --- 0.64113 0.67807 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.11498395D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69037356D-03 Quartic linear search produced a step of -0.09457. Iteration 1 RMS(Cart)= 0.00006609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 0.00000 0.00000 3.29225 R2 3.23926 0.00000 0.00000 -0.00000 -0.00000 3.23925 R3 2.53846 0.00000 0.00000 0.00000 0.00000 2.53846 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R6 2.59847 0.00000 -0.00000 0.00001 0.00000 2.59848 R7 2.56071 -0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 0.00000 -0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45984 -0.00000 -0.00000 0.00000 0.00000 2.45984 R14 2.60228 -0.00000 0.00000 -0.00001 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86833 -0.00000 -0.00000 0.00000 0.00000 2.86833 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98240 0.00000 0.00000 -0.00001 -0.00001 2.98240 R22 2.77200 0.00000 0.00000 -0.00000 -0.00000 2.77200 R23 2.78937 0.00000 0.00000 -0.00001 -0.00000 2.78936 R24 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R25 2.99855 -0.00000 -0.00001 0.00003 0.00002 2.99858 R26 2.54563 -0.00000 0.00000 -0.00000 0.00000 2.54563 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73223 -0.00000 0.00000 -0.00001 -0.00001 2.73223 R29 2.55877 -0.00000 -0.00000 0.00001 0.00001 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 0.00001 0.00001 2.53090 R32 2.79181 -0.00000 0.00000 -0.00001 -0.00001 2.79180 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 0.00000 -0.00001 -0.00001 2.64577 R39 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R41 2.64531 -0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64409 R44 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 0.00000 -0.00001 -0.00000 1.55426 A2 1.86632 -0.00000 -0.00000 -0.00001 -0.00001 1.86632 A3 1.79426 0.00000 0.00000 -0.00000 -0.00000 1.79426 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 0.00000 1.91046 A6 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94926 0.00000 0.00000 0.00000 0.00000 1.94926 A9 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A10 2.15905 0.00000 0.00000 -0.00001 -0.00000 2.15904 A11 2.12390 0.00000 -0.00000 0.00001 0.00001 2.12391 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21303 -0.00000 -0.00000 -0.00000 -0.00000 2.21303 A14 2.14410 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92403 0.00000 -0.00000 0.00001 0.00001 1.92403 A16 1.89042 -0.00000 -0.00000 -0.00000 -0.00000 1.89042 A17 1.90544 -0.00000 0.00000 -0.00001 -0.00001 1.90543 A18 1.96291 -0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87509 0.00000 -0.00000 0.00001 0.00001 1.87510 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97561 -0.00000 0.00000 -0.00001 -0.00001 1.97560 A22 2.00371 -0.00000 0.00000 0.00000 0.00000 2.00371 A23 2.00861 -0.00000 0.00000 -0.00002 -0.00002 2.00860 A24 2.11372 0.00000 0.00000 0.00001 0.00001 2.11373 A25 2.11350 0.00000 -0.00000 0.00001 0.00001 2.11351 A26 2.02313 -0.00000 -0.00000 0.00001 0.00001 2.02314 A27 2.16536 0.00000 -0.00000 0.00001 0.00001 2.16537 A28 1.95419 -0.00000 -0.00000 0.00001 0.00001 1.95420 A29 2.07609 -0.00000 0.00000 0.00000 0.00000 2.07609 A30 2.09339 -0.00000 0.00000 -0.00003 -0.00003 2.09336 A31 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A32 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07533 0.00000 -0.00000 0.00000 0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04535 0.00000 -0.00000 0.00002 0.00001 2.04537 A38 2.05968 0.00000 0.00000 -0.00000 -0.00000 2.05968 A39 2.16494 -0.00000 0.00000 -0.00001 -0.00001 2.16493 A40 2.11431 0.00000 0.00000 -0.00002 -0.00002 2.11429 A41 2.05771 0.00000 0.00000 -0.00001 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00001 -0.00001 2.10984 A43 2.11161 -0.00000 -0.00000 0.00001 0.00001 2.11162 A44 2.19297 -0.00000 -0.00000 0.00001 0.00001 2.19298 A45 2.02662 0.00000 -0.00000 0.00000 0.00000 2.02662 A46 2.12816 -0.00000 -0.00000 0.00001 0.00001 2.12817 A47 1.92590 -0.00000 0.00000 -0.00002 -0.00002 1.92588 A48 1.94729 0.00000 -0.00000 0.00000 0.00000 1.94730 A49 1.99239 0.00000 -0.00000 0.00000 0.00000 1.99239 A50 2.19503 0.00000 -0.00000 0.00000 0.00000 2.19504 A51 2.09565 -0.00000 0.00000 -0.00001 -0.00000 2.09565 A52 1.93171 0.00000 -0.00000 0.00001 0.00001 1.93171 A53 2.10228 -0.00000 0.00000 -0.00001 -0.00001 2.10227 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99711 -0.00000 0.00000 -0.00001 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20768 0.00000 -0.00000 0.00001 0.00001 2.20768 A58 2.11808 0.00000 -0.00000 0.00001 0.00001 2.11808 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08849 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 0.00000 -0.00000 0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09726 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08012 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14164 A77 3.14135 0.00000 0.00000 0.00002 0.00002 3.14138 D1 0.00638 -0.00000 0.00000 0.00001 0.00002 0.00640 D2 3.13179 0.00000 0.00000 0.00003 0.00003 3.13182 D3 -0.00739 0.00000 -0.00000 -0.00001 -0.00002 -0.00741 D4 3.12308 0.00000 -0.00000 -0.00000 -0.00000 3.12308 D5 -0.84879 -0.00000 -0.00000 -0.00001 -0.00001 -0.84881 D6 1.67857 0.00000 0.00000 -0.00000 -0.00000 1.67856 D7 2.90050 -0.00000 -0.00000 0.00001 0.00000 2.90051 D8 -0.00794 0.00000 0.00000 0.00006 0.00006 -0.00788 D9 3.13455 0.00000 0.00000 0.00001 0.00001 3.13457 D10 0.00699 -0.00000 -0.00001 -0.00006 -0.00007 0.00692 D11 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D12 -0.00077 -0.00000 -0.00001 -0.00001 -0.00002 -0.00079 D13 3.11766 -0.00000 -0.00001 0.00001 0.00000 3.11767 D14 0.00551 -0.00000 0.00000 -0.00003 -0.00002 0.00549 D15 -3.13696 0.00000 0.00000 0.00002 0.00002 -3.13694 D16 -0.00416 0.00000 0.00001 0.00005 0.00006 -0.00410 D17 3.13580 -0.00000 0.00000 -0.00001 -0.00000 3.13580 D18 -3.11940 0.00000 0.00001 0.00003 0.00003 -3.11937 D19 0.02056 -0.00000 0.00000 -0.00003 -0.00003 0.02053 D20 -0.84137 -0.00000 0.00001 -0.00005 -0.00005 -0.84141 D21 -2.99578 -0.00000 0.00001 -0.00005 -0.00005 -2.99583 D22 1.21453 0.00000 0.00001 -0.00005 -0.00004 1.21449 D23 2.27152 0.00000 0.00001 -0.00003 -0.00002 2.27151 D24 0.11711 -0.00000 0.00001 -0.00003 -0.00002 0.11709 D25 -1.95577 0.00000 0.00001 -0.00002 -0.00001 -1.95578 D26 -0.00345 -0.00000 -0.00000 -0.00001 -0.00001 -0.00347 D27 -3.12988 -0.00000 -0.00000 -0.00002 -0.00002 -3.12990 D28 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00250 D29 -3.13477 0.00000 0.00000 0.00001 0.00001 -3.13476 D30 1.17817 0.00000 0.00000 0.00001 0.00001 1.17818 D31 -1.30606 -0.00000 -0.00000 0.00001 0.00000 -1.30606 D32 -2.61181 -0.00000 0.00000 -0.00002 -0.00002 -2.61183 D33 -2.99339 0.00000 0.00000 0.00001 0.00002 -2.99337 D34 0.80557 0.00000 -0.00000 0.00001 0.00001 0.80558 D35 -0.50018 -0.00000 0.00000 -0.00002 -0.00002 -0.50019 D36 -0.89635 0.00000 0.00000 0.00001 0.00002 -0.89634 D37 2.90260 0.00000 -0.00000 0.00001 0.00001 2.90261 D38 1.59686 -0.00000 0.00000 -0.00002 -0.00001 1.59684 D39 -0.03231 -0.00000 -0.00000 -0.00002 -0.00002 -0.03233 D40 -2.58337 -0.00000 0.00001 -0.00007 -0.00006 -2.58343 D41 2.44217 -0.00000 0.00000 -0.00002 -0.00001 2.44215 D42 -0.10889 -0.00000 0.00001 -0.00007 -0.00006 -0.10895 D43 0.08144 0.00000 0.00000 -0.00002 -0.00001 0.08142 D44 2.67877 0.00000 -0.00000 0.00002 0.00001 2.67878 D45 -2.40043 0.00000 0.00000 0.00001 0.00001 -2.40042 D46 0.19690 0.00000 -0.00000 0.00005 0.00004 0.19694 D47 -2.87262 -0.00000 0.00001 -0.00003 -0.00002 -2.87264 D48 0.28529 -0.00000 0.00001 -0.00004 -0.00003 0.28526 D49 -0.25158 0.00000 -0.00000 0.00002 0.00002 -0.25156 D50 2.90633 0.00000 0.00000 0.00001 0.00001 2.90634 D51 2.31319 -0.00000 0.00001 -0.00003 -0.00002 2.31316 D52 -0.81209 -0.00000 0.00001 -0.00004 -0.00003 -0.81212 D53 0.01601 -0.00000 -0.00000 0.00001 0.00000 0.01601 D54 3.06221 -0.00000 -0.00001 0.00002 0.00002 3.06223 D55 -2.55514 -0.00000 0.00001 -0.00005 -0.00004 -2.55518 D56 0.49107 -0.00000 0.00000 -0.00003 -0.00003 0.49104 D57 1.16968 0.00000 -0.00000 -0.00001 -0.00001 1.16967 D58 -2.06730 0.00000 -0.00000 0.00001 0.00000 -2.06730 D59 -0.23754 -0.00000 -0.00000 0.00000 -0.00000 -0.23754 D60 -2.57425 0.00000 -0.00000 0.00002 0.00001 -2.57424 D61 2.28080 -0.00000 0.00000 -0.00004 -0.00003 2.28077 D62 -0.05590 -0.00000 0.00000 -0.00002 -0.00002 -0.05592 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12858 D64 -0.20734 0.00000 -0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 0.00001 0.00001 -0.02950 D66 2.91776 0.00000 -0.00000 0.00001 0.00001 2.91777 D67 -2.85082 -0.00000 0.00000 -0.00001 -0.00001 -2.85083 D68 0.45757 0.00000 0.00000 -0.00001 -0.00001 0.45756 D69 0.48155 0.00000 -0.00000 -0.00001 -0.00001 0.48154 D70 -2.49325 0.00000 0.00000 -0.00001 -0.00001 -2.49326 D71 -0.24881 0.00000 0.00000 -0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00000 0.00000 0.00000 2.71496 D73 2.79690 0.00000 -0.00001 0.00004 0.00003 2.79693 D74 -0.24645 0.00000 -0.00000 0.00002 0.00002 -0.24643 D75 -0.04903 -0.00000 0.00001 -0.00005 -0.00004 -0.04907 D76 3.07551 0.00000 0.00001 -0.00003 -0.00003 3.07548 D77 1.28798 -0.00000 0.00001 -0.00006 -0.00004 1.28794 D78 -1.87067 0.00000 0.00001 -0.00004 -0.00003 -1.87070 D79 -2.66710 -0.00000 0.00001 -0.00008 -0.00006 -2.66716 D80 0.45744 -0.00000 0.00001 -0.00006 -0.00005 0.45739 D81 0.00725 -0.00000 0.00000 0.00001 0.00001 0.00727 D82 3.13872 -0.00000 0.00000 -0.00000 0.00000 3.13872 D83 -3.12203 -0.00000 0.00000 -0.00000 -0.00000 -3.12203 D84 0.00943 -0.00000 -0.00000 -0.00001 -0.00001 0.00942 D85 -2.95216 -0.00000 0.00001 -0.00007 -0.00007 -2.95222 D86 0.19005 -0.00000 0.00001 -0.00007 -0.00006 0.18999 D87 0.19999 -0.00000 0.00001 -0.00006 -0.00006 0.19993 D88 -2.94098 -0.00000 0.00001 -0.00006 -0.00005 -2.94104 D89 -3.13195 0.00000 0.00000 -0.00000 0.00000 -3.13195 D90 0.02184 0.00000 0.00000 -0.00000 -0.00000 0.02184 D91 0.00903 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12036 -0.00000 0.00000 -0.00001 -0.00001 -3.12037 D93 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 -0.00000 -0.00000 0.00000 0.00000 -0.00642 D95 -0.00704 0.00000 -0.00000 0.00000 0.00000 -0.00703 D96 3.13577 0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00484 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12475 0.00000 -0.00000 0.00001 0.00000 3.12476 D100 -0.01063 -0.00000 -0.00000 0.00000 0.00000 -0.01063 D101 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00144 D102 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D103 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13396 D104 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00446 D105 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D106 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-9.633240D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730891 5.239280 7.315622 2 9 0 -1.079517 8.017227 3.887337 3 9 0 3.945504 9.708230 4.073008 4 8 0 3.113617 5.632042 4.849664 5 1 0 3.280724 5.418303 3.910021 6 7 0 5.201745 7.489966 0.926746 7 7 0 4.345834 6.050849 2.432692 8 7 0 4.955697 7.084358 3.061097 9 7 0 2.068354 7.504047 8.474325 10 7 0 -0.544848 9.412638 15.371649 11 6 0 4.517532 6.343006 1.155992 12 6 0 5.454961 7.929629 2.148847 13 6 0 4.961418 7.152102 4.512444 14 6 0 3.563675 6.915085 5.054676 15 6 0 2.451313 8.030402 4.957285 16 6 0 1.093639 7.559754 4.619665 17 6 0 0.155078 8.435664 4.211576 18 6 0 0.398143 9.854065 4.351162 19 6 0 1.688015 10.265561 4.332560 20 6 0 2.695092 9.394225 4.474978 21 6 0 3.121812 7.536308 6.307903 22 6 0 2.340464 6.870428 7.370296 23 6 0 1.069853 5.464116 8.881110 24 6 0 1.347549 6.719528 9.346834 25 6 0 0.942843 7.281660 10.650139 26 6 0 0.410333 6.470368 11.660095 27 6 0 0.023988 7.013258 12.874834 28 6 0 0.172551 8.387149 13.098199 29 6 0 0.710084 9.207583 12.100363 30 6 0 1.090815 8.653365 10.888365 31 6 0 -0.224094 8.954222 14.355523 32 1 0 4.136204 5.705527 0.371685 33 1 0 5.982248 8.833380 2.414605 34 1 0 0.856485 6.508583 4.717807 35 1 0 -0.441539 10.492679 4.620698 36 1 0 3.768485 8.308104 6.712443 37 1 0 0.512372 4.671918 9.358867 38 1 0 0.303613 5.402120 11.508262 39 1 0 -0.386005 6.377853 13.651389 40 1 0 0.825811 10.271099 12.275544 41 1 0 1.507443 9.282533 10.111115 42 1 0 5.362897 8.117126 4.807430 43 1 0 5.603922 6.360656 4.906147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231493 0.000000 3 F 5.948997 5.305168 0.000000 4 O 2.854320 4.919101 4.232084 0.000000 5 H 3.745951 5.076084 4.344189 0.978027 0.000000 6 N 7.611186 6.964005 4.049420 4.816788 4.108776 7 N 5.598176 5.951224 4.028317 2.745088 1.927972 8 N 5.648422 6.162527 2.988171 2.949822 2.510368 9 N 2.566251 5.586851 5.268179 4.211312 5.162659 10 N 9.353901 11.581125 12.161822 11.763904 12.726296 11 C 6.850155 6.449048 4.490093 4.014929 3.157443 12 C 6.913916 6.762354 3.023951 4.249141 3.759760 13 C 4.685403 6.134501 2.785494 2.416333 2.488716 14 C 3.358466 4.912904 2.985151 1.375056 1.905427 15 C 3.724395 3.689407 2.414469 2.490453 2.933896 16 C 3.613706 2.338417 3.612190 2.801657 3.142093 17 C 4.726009 1.343297 4.000744 4.125579 4.354890 18 C 5.644509 2.402621 3.561236 5.044580 5.308471 19 C 5.844998 3.593392 2.339710 4.875370 5.119685 20 C 5.124696 4.060680 1.350448 3.803889 4.058337 21 C 2.868187 4.872534 3.223425 2.398491 3.203286 22 C 1.742186 5.014222 4.636959 2.912895 3.868625 23 C 1.714140 6.006324 7.028493 4.523022 5.440751 24 C 2.542422 6.113982 6.595070 4.952390 5.915174 25 C 3.988902 7.096935 7.626458 6.409291 7.373397 26 C 4.704668 8.064006 8.974691 7.375128 8.331245 27 C 6.079914 9.110476 10.005663 8.709588 9.670475 28 C 6.765774 9.302929 9.870892 9.180350 10.143836 29 C 6.299462 8.489606 8.669314 8.434104 9.383418 30 C 4.982988 7.357269 7.463986 7.048832 7.997413 31 C 8.196522 10.544791 11.121339 10.608419 11.571300 32 H 7.363503 6.701308 5.455071 4.593841 3.651598 33 H 7.416978 7.259723 2.768392 4.940356 4.604048 34 H 3.020656 2.591098 4.493946 2.424945 2.778158 35 H 6.291285 2.659454 4.490152 6.026387 6.333213 36 H 3.732733 5.618626 2.993042 3.325674 4.054927 37 H 2.445719 6.607786 8.067908 5.293508 6.157173 38 H 4.431915 8.174982 9.332146 7.230900 8.160681 39 H 6.776396 9.924979 11.027183 9.501261 10.452745 40 H 7.123145 8.892256 8.793799 9.049785 9.977886 41 H 4.920631 6.857753 6.525649 6.602178 7.518668 42 H 5.269203 6.508553 2.253883 3.352117 3.524832 43 H 4.697171 6.960644 3.827627 2.595319 2.697692 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.186438 1.354609 0.000000 9 N 8.172166 6.618159 6.149466 0.000000 10 N 15.664457 14.235062 13.683076 7.618701 0.000000 11 C 1.355071 1.320909 2.090697 7.804133 15.399196 12 C 1.323236 2.200124 1.340129 7.187621 14.595873 13 C 3.609590 2.432502 1.452938 4.918353 12.383510 14 C 4.478122 2.869403 2.437363 3.778473 11.382339 15 C 4.909398 3.725776 3.280621 3.576769 10.924584 16 C 5.524406 4.199573 4.191734 3.976377 11.032813 17 C 6.095350 5.139475 5.118161 4.764406 11.224598 18 C 6.355326 5.807688 5.486971 5.031170 11.069563 19 C 5.625815 5.332663 4.734388 4.992478 11.294894 20 C 4.743360 4.251358 3.527731 4.467701 11.368157 21 C 5.769326 4.326902 3.756215 2.409191 9.955726 22 C 7.077436 5.391953 5.045237 1.301690 8.877471 23 C 9.189587 7.256611 7.183142 2.307335 7.766928 24 C 9.292270 7.565857 7.256882 1.377062 6.865304 25 C 10.617251 8.978957 8.586938 2.459755 5.389522 26 C 11.798390 10.040375 9.745773 3.737199 4.831662 27 C 13.030473 11.342086 10.983454 4.876964 3.509229 28 C 13.200076 11.688782 11.194605 5.074854 2.595161 29 C 12.164495 10.800347 10.209880 4.230258 3.509731 30 C 10.839147 9.426911 8.869342 2.846771 4.832362 31 C 14.557329 13.094568 12.565457 6.476636 1.159974 32 H 2.151207 2.100224 3.131402 8.553564 16.144777 33 H 2.151202 3.228104 2.128576 7.335251 14.519763 34 H 5.849491 4.196049 4.458671 4.070750 11.131110 35 H 7.382968 6.887391 6.571085 5.484699 10.805559 36 H 6.016467 4.872863 4.029809 2.577050 9.736872 37 H 10.051482 8.035470 8.076194 3.350290 7.729533 38 H 11.845644 9.956222 9.789097 4.091110 5.632930 39 H 13.941890 12.180164 11.882223 5.839022 3.492055 40 H 12.477128 11.273101 10.588547 4.863101 3.493068 41 H 10.060507 8.801047 8.150165 2.481273 5.648189 42 H 3.934337 3.308065 2.069324 4.967495 12.173025 43 H 4.156047 2.792265 2.085222 5.151648 12.515937 11 12 13 14 15 11 C 0.000000 12 C 2.093300 0.000000 13 C 3.481011 2.536675 0.000000 14 C 4.054239 3.612493 1.517854 0.000000 15 C 4.643963 4.113317 2.696280 1.578216 0.000000 16 C 5.020015 5.026219 3.890681 2.589577 1.476068 17 C 5.722483 5.709613 4.983870 3.826422 2.448063 18 C 6.285381 5.841665 5.305667 4.376429 2.812230 19 C 5.786466 4.941161 4.521190 3.907076 2.443122 20 C 4.862807 3.895228 3.188222 2.690097 1.466991 21 C 5.469387 4.784980 2.599123 1.466881 1.586779 22 C 6.605708 6.171348 3.887939 2.619224 2.679636 23 C 8.505080 8.404242 6.089238 4.792291 4.887807 24 C 8.790930 8.375332 6.051323 4.834467 4.712199 25 C 10.188145 9.646297 7.337373 6.189696 5.936723 26 C 11.279250 10.864693 8.500945 7.333001 7.178229 27 C 12.568708 12.057446 9.712212 8.584514 8.343505 28 C 12.871429 12.165586 9.908269 8.852398 8.461354 29 C 11.936571 11.098635 8.937302 7.939788 7.445884 30 C 10.573516 9.795343 7.608400 6.570280 6.116923 31 C 14.266362 13.502015 11.270466 10.247489 9.815199 32 H 1.080244 3.137523 4.463120 4.870444 5.410326 33 H 3.151422 1.079549 2.875711 4.061937 4.424647 34 H 5.110500 5.455723 4.160141 2.758188 2.217377 35 H 7.335963 6.888249 6.353198 5.387880 3.813750 36 H 5.941113 4.879944 2.756706 2.175004 2.211931 37 H 9.280140 9.328786 7.030871 5.733088 5.866245 38 H 11.216589 10.978312 8.584816 7.386869 7.378061 39 H 13.423146 12.993589 10.616719 9.475867 9.293478 40 H 12.357312 11.378115 9.332584 8.420194 7.824314 41 H 9.894225 8.989492 6.914753 5.949830 5.387085 42 H 4.146702 2.666775 1.086036 2.177898 2.916728 43 H 3.904384 3.175936 1.092794 2.119448 3.567858 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445831 0.000000 19 C 2.785158 2.390200 1.354047 0.000000 20 C 2.439441 2.727616 2.345796 1.339296 0.000000 21 C 2.638974 3.742317 4.076666 3.661499 2.644534 22 C 3.097695 4.147697 4.667963 4.602223 3.857225 23 C 4.748913 5.609943 6.343759 6.642688 6.123819 24 C 4.807969 5.544184 5.973561 6.150870 5.718816 25 C 6.038766 6.588429 6.825766 7.026432 6.757657 26 C 7.156907 7.707658 8.054196 8.350373 8.086716 27 C 8.342099 8.780232 8.992395 9.290689 9.130246 28 C 8.568461 8.886773 8.872058 9.091837 9.040872 29 C 7.669634 7.945870 7.782376 7.900280 7.881725 30 C 6.363379 6.745555 6.682552 6.777492 6.652377 31 C 9.923099 10.164268 10.064003 10.287641 10.312149 32 H 5.544430 6.168288 6.857092 6.517368 5.702659 33 H 5.512070 6.110908 5.997856 4.916313 3.919832 34 H 1.082051 2.112317 3.396580 3.867136 3.430215 35 H 3.310411 2.180514 1.088826 2.160927 3.326603 36 H 3.477722 4.396284 4.396004 3.718042 2.708889 37 H 5.580098 6.386552 7.207275 7.611487 7.135603 38 H 7.261700 7.903549 8.429285 8.778401 8.433455 39 H 9.228124 9.676644 9.959577 10.308075 10.138944 40 H 8.126229 8.297366 7.946864 7.989644 8.069198 41 H 5.770202 6.111518 5.893578 5.864354 5.760992 42 H 4.309581 5.251465 5.279576 4.283227 2.976355 43 H 4.675741 5.871796 6.293810 5.559822 4.224895 21 22 23 24 25 21 C 0.000000 22 C 1.477356 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612511 2.217059 1.367506 0.000000 25 C 4.864953 3.588847 2.539500 1.475935 0.000000 26 C 6.093792 4.720999 3.028245 2.508313 1.400633 27 C 7.279744 5.973809 4.409479 3.779534 2.421900 28 C 7.451858 6.309450 5.208945 4.270166 2.794361 29 C 6.493241 5.522134 4.950411 3.765461 2.422087 30 C 5.133556 4.137305 3.768398 2.486354 1.400079 31 C 8.830048 7.727389 6.619995 5.705338 4.229548 32 H 6.294397 7.318623 9.048265 9.452941 10.877885 33 H 5.002226 6.455591 8.791999 8.602593 9.778930 34 H 2.952344 3.060854 4.297619 4.659778 5.983116 35 H 4.927906 5.331091 6.761794 6.306652 6.970030 36 H 1.085130 2.130476 4.480402 3.914655 4.954119 37 H 4.931763 3.482783 1.080099 2.211418 2.943372 38 H 6.288142 4.840191 2.737315 2.738090 2.162790 39 H 8.220315 6.865012 5.070503 4.653079 3.404439 40 H 6.954383 6.157937 5.889722 4.632840 3.404759 41 H 4.485522 3.744898 4.035431 2.679307 2.147746 42 H 2.758847 4.154233 6.485643 6.219525 7.373747 43 H 3.083496 4.120929 6.096055 6.161591 7.454351 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408055 1.399836 0.000000 29 C 2.788554 2.426025 1.399190 0.000000 30 C 2.413317 2.788213 2.407789 1.386020 0.000000 31 C 3.719860 2.453840 1.435187 2.454104 3.720307 32 H 11.911982 13.226837 13.596537 12.710806 11.338638 33 H 11.050301 12.174979 12.169260 11.034022 9.785864 34 H 6.956715 8.214916 8.615553 7.861817 6.536879 35 H 8.152165 8.969607 8.756620 7.676138 6.709310 36 H 6.255696 7.326183 7.329043 6.260396 4.972671 37 H 2.922411 4.252342 5.282141 5.303503 4.304170 38 H 1.084249 2.131073 3.384593 3.872641 3.402139 39 H 2.146617 1.083915 2.157608 3.408001 3.872112 40 H 3.872591 3.408167 2.157031 1.084042 2.147453 41 H 3.392825 3.871484 3.392097 2.144412 1.083305 42 H 8.613869 9.736811 9.785166 8.719211 7.450907 43 H 8.520635 9.749950 10.035745 9.154856 7.836554 31 32 33 34 35 31 C 0.000000 32 H 15.003798 0.000000 33 H 13.458039 4.167117 0.000000 34 H 10.001719 5.503657 6.081355 0.000000 35 H 9.858040 7.869350 6.991792 4.191338 0.000000 36 H 8.647244 6.863952 4.862928 3.961893 5.183827 37 H 6.621713 9.745253 9.770368 5.003118 7.565808 38 H 4.582881 11.781518 11.256778 6.902189 8.596952 39 H 2.675762 14.044676 13.147227 9.020519 9.924125 40 H 2.676337 13.172130 11.220250 8.442562 7.762212 41 H 4.595760 10.703358 8.914140 6.099699 5.950435 42 H 11.094201 5.195808 2.573368 4.785729 6.274520 43 H 11.401011 4.810897 3.530620 4.753474 7.328212 36 37 38 39 40 36 H 0.000000 37 H 5.552268 0.000000 38 H 6.591659 2.279621 0.000000 39 H 8.314724 4.705639 2.453695 0.000000 40 H 6.592479 6.321082 4.956649 4.303350 0.000000 41 H 4.196760 4.776381 4.296374 4.955386 2.475204 42 H 2.491525 7.490837 8.824328 10.690677 8.999860 43 H 3.228635 6.971544 8.520562 10.599942 9.614048 41 42 43 41 H 0.000000 42 H 6.659713 0.000000 43 H 7.239489 1.775677 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259660 0.0643849 0.0619694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9814586543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9473075573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000038 -0.000029 0.000024 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1232 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1771 1310. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498361 A.U. after 5 cycles NFock= 5 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 0.000000129 0.000001453 -0.000001193 2 9 -0.000001061 -0.000002024 -0.000000191 3 9 -0.000002289 0.000001000 0.000000324 4 8 0.000000465 0.000000620 0.000001030 5 1 0.000001376 -0.000000498 -0.000002361 6 7 0.000001974 -0.000002000 0.000001819 7 7 0.000001633 0.000000973 0.000000080 8 7 -0.000000106 0.000001662 0.000001003 9 7 -0.000000969 -0.000001212 -0.000000922 10 7 -0.000000312 -0.000003161 -0.000001301 11 6 -0.000002402 0.000003899 -0.000002241 12 6 -0.000001402 0.000004132 0.000001763 13 6 -0.000000309 -0.000000229 0.000000897 14 6 0.000004397 0.000005435 -0.000002005 15 6 -0.000003099 -0.000002727 0.000002588 16 6 0.000000350 -0.000001423 -0.000000474 17 6 0.000001076 0.000001323 0.000000252 18 6 -0.000000817 -0.000002682 0.000000221 19 6 -0.000002360 -0.000001968 0.000000704 20 6 0.000001148 0.000003950 -0.000001664 21 6 -0.000002079 0.000000093 0.000000493 22 6 0.000002490 -0.000000706 0.000000557 23 6 0.000002466 -0.000000566 0.000001161 24 6 -0.000000101 0.000000187 -0.000000500 25 6 0.000000412 -0.000000840 0.000000247 26 6 0.000000491 0.000000191 0.000000170 27 6 0.000001250 -0.000000876 -0.000001706 28 6 -0.000000307 -0.000001821 0.000000242 29 6 -0.000001243 -0.000002947 0.000000374 30 6 -0.000000434 -0.000001180 0.000000023 31 6 -0.000001539 0.000000541 0.000002066 32 1 0.000001096 0.000001205 -0.000000791 33 1 -0.000000741 0.000003227 -0.000000723 34 1 0.000000079 -0.000000798 0.000000234 35 1 -0.000001570 -0.000000603 0.000000051 36 1 -0.000000165 0.000001814 -0.000000312 37 1 0.000001672 -0.000001745 0.000000185 38 1 0.000001223 -0.000002030 -0.000000327 39 1 0.000000539 -0.000001913 0.000000491 40 1 -0.000001390 -0.000000550 0.000000360 41 1 -0.000000717 -0.000000466 -0.000000240 42 1 -0.000000276 0.000002022 -0.000000355 43 1 0.000001423 0.000001240 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005435 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002462 RMS 0.000000695 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= -8.29D-10 DEPred=-9.63D-10 R= 8.61D-01 Trust test= 8.61D-01 RLast= 2.79D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00170 0.00225 0.00645 0.01069 0.01079 Eigenvalues --- 0.01236 0.01449 0.01516 0.01633 0.01789 Eigenvalues --- 0.01827 0.01882 0.01921 0.02054 0.02089 Eigenvalues --- 0.02101 0.02148 0.02154 0.02169 0.02187 Eigenvalues --- 0.02188 0.02212 0.02216 0.02221 0.02357 Eigenvalues --- 0.02372 0.02412 0.02479 0.02518 0.02611 Eigenvalues --- 0.02802 0.03061 0.03974 0.04384 0.05299 Eigenvalues --- 0.05444 0.05773 0.06499 0.06682 0.06697 Eigenvalues --- 0.07832 0.07950 0.09173 0.09942 0.12187 Eigenvalues --- 0.12990 0.15140 0.15858 0.15923 0.15964 Eigenvalues --- 0.15994 0.16001 0.16003 0.16022 0.16091 Eigenvalues --- 0.16652 0.17326 0.17724 0.20421 0.20940 Eigenvalues --- 0.21993 0.22373 0.22721 0.22934 0.23758 Eigenvalues --- 0.23849 0.24002 0.24175 0.24487 0.24905 Eigenvalues --- 0.24968 0.25004 0.25327 0.25881 0.26420 Eigenvalues --- 0.28947 0.29967 0.30528 0.31162 0.32157 Eigenvalues --- 0.33190 0.33804 0.34436 0.34707 0.34994 Eigenvalues --- 0.35042 0.35128 0.35270 0.35356 0.35406 Eigenvalues --- 0.35433 0.35472 0.35606 0.35738 0.35783 Eigenvalues --- 0.35929 0.35992 0.37174 0.39612 0.40385 Eigenvalues --- 0.41952 0.42551 0.43868 0.45809 0.46313 Eigenvalues --- 0.46687 0.47661 0.47927 0.48663 0.49442 Eigenvalues --- 0.50409 0.50765 0.51261 0.52877 0.53048 Eigenvalues --- 0.54830 0.56163 0.56938 0.57892 0.60462 Eigenvalues --- 0.64232 0.66591 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.13791629D-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= 1.70353382D-03 Quartic linear search produced a step of -0.13321. Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23925 0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53846 0.00000 -0.00000 0.00000 0.00000 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 -0.00000 0.00000 0.00000 1.84821 R6 2.59848 0.00000 -0.00000 0.00001 0.00000 2.59848 R7 2.56071 -0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 -0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86833 -0.00000 -0.00000 -0.00001 -0.00001 2.86832 R19 2.05231 0.00000 -0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.98240 0.00000 0.00000 -0.00001 -0.00001 2.98239 R22 2.77200 0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 -0.00000 0.00000 2.78936 R24 2.77221 0.00000 -0.00000 0.00001 0.00001 2.77222 R25 2.99858 -0.00000 -0.00000 0.00000 -0.00000 2.99858 R26 2.54563 0.00000 -0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79180 -0.00000 0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64576 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04894 R41 2.64531 -0.00000 0.00000 -0.00000 -0.00000 2.64530 R42 2.04830 0.00000 -0.00000 0.00000 0.00000 2.04830 R43 2.64409 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55426 0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86632 0.00000 0.00000 -0.00000 0.00000 1.86632 A3 1.79426 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 0.00000 1.91046 A6 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 0.00000 -0.00000 -0.00000 2.27719 A8 1.94926 0.00000 -0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14411 0.00000 -0.00000 0.00001 0.00001 2.14411 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00001 1.92403 A16 1.89042 0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90543 0.00000 0.00000 -0.00000 0.00000 1.90543 A18 1.96291 0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 -0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 -0.00000 0.00000 -0.00001 -0.00001 1.97560 A22 2.00371 -0.00000 -0.00000 -0.00000 -0.00000 2.00371 A23 2.00860 0.00000 0.00000 -0.00000 -0.00000 2.00859 A24 2.11373 0.00000 -0.00000 0.00001 0.00001 2.11374 A25 2.11351 0.00000 -0.00000 0.00001 0.00001 2.11352 A26 2.02314 0.00000 -0.00000 0.00000 0.00000 2.02314 A27 2.16537 -0.00000 -0.00000 -0.00000 -0.00000 2.16537 A28 1.95420 0.00000 -0.00000 0.00000 0.00000 1.95420 A29 2.07609 0.00000 -0.00000 0.00001 0.00001 2.07609 A30 2.09336 -0.00000 0.00000 -0.00001 -0.00000 2.09336 A31 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A32 2.08357 0.00000 -0.00000 0.00000 0.00000 2.08358 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 0.00000 0.00000 2.07534 A36 2.08462 0.00000 -0.00000 0.00000 0.00000 2.08462 A37 2.04537 0.00000 -0.00000 0.00000 0.00000 2.04537 A38 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 A39 2.16493 -0.00000 0.00000 -0.00001 -0.00001 2.16492 A40 2.11429 0.00000 0.00000 -0.00000 0.00000 2.11429 A41 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A43 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A44 2.19298 0.00000 -0.00000 0.00001 0.00001 2.19298 A45 2.02662 -0.00000 -0.00000 -0.00000 -0.00000 2.02662 A46 2.12817 -0.00000 -0.00000 0.00000 0.00000 2.12817 A47 1.92588 0.00000 0.00000 -0.00001 -0.00001 1.92587 A48 1.94730 0.00000 -0.00000 0.00000 0.00000 1.94730 A49 1.99239 -0.00000 -0.00000 0.00000 -0.00000 1.99239 A50 2.19504 0.00000 -0.00000 0.00000 0.00000 2.19504 A51 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 -0.00000 0.00000 0.00000 1.93172 A53 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20768 0.00000 -0.00000 0.00000 0.00000 2.20769 A58 2.11808 0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 -0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09238 0.00000 -0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 -0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 0.00000 -0.00000 2.10774 A74 2.08011 -0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 -0.00000 0.00000 0.00000 2.09533 A76 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14164 A77 3.14138 0.00000 -0.00000 0.00001 0.00001 3.14138 D1 0.00640 -0.00000 -0.00000 -0.00002 -0.00002 0.00637 D2 3.13182 -0.00000 -0.00000 0.00000 -0.00000 3.13182 D3 -0.00741 0.00000 0.00000 0.00002 0.00002 -0.00739 D4 3.12308 0.00000 0.00000 0.00001 0.00001 3.12309 D5 -0.84881 -0.00000 0.00000 -0.00002 -0.00001 -0.84882 D6 1.67856 0.00000 0.00000 -0.00001 -0.00001 1.67855 D7 2.90051 -0.00000 -0.00000 -0.00001 -0.00001 2.90049 D8 -0.00788 -0.00000 -0.00001 -0.00002 -0.00003 -0.00791 D9 3.13457 -0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00692 0.00000 0.00001 0.00001 0.00002 0.00694 D11 -3.13289 0.00000 0.00000 0.00002 0.00002 -3.13287 D12 -0.00079 -0.00000 0.00000 -0.00001 -0.00001 -0.00080 D13 3.11767 -0.00000 -0.00000 -0.00001 -0.00001 3.11766 D14 0.00549 0.00000 0.00000 0.00002 0.00002 0.00551 D15 -3.13694 -0.00000 -0.00000 -0.00000 -0.00001 -3.13695 D16 -0.00410 -0.00000 -0.00001 -0.00000 -0.00001 -0.00411 D17 3.13580 -0.00000 0.00000 -0.00001 -0.00001 3.13579 D18 -3.11937 -0.00000 -0.00000 -0.00001 -0.00001 -3.11938 D19 0.02053 0.00000 0.00000 -0.00001 -0.00001 0.02052 D20 -0.84141 0.00000 0.00001 0.00001 0.00002 -0.84140 D21 -2.99583 0.00000 0.00001 0.00001 0.00002 -2.99581 D22 1.21449 0.00000 0.00001 0.00001 0.00002 1.21451 D23 2.27151 0.00000 0.00000 0.00002 0.00002 2.27153 D24 0.11709 0.00000 0.00000 0.00002 0.00002 0.11712 D25 -1.95578 -0.00000 0.00000 0.00002 0.00002 -1.95576 D26 -0.00347 0.00000 0.00000 0.00001 0.00002 -0.00345 D27 -3.12990 0.00000 0.00000 -0.00001 -0.00001 -3.12991 D28 -0.00250 0.00000 -0.00000 0.00000 0.00000 -0.00249 D29 -3.13476 -0.00000 -0.00000 0.00000 -0.00000 -3.13476 D30 1.17818 0.00000 -0.00000 0.00002 0.00002 1.17820 D31 -1.30606 0.00000 -0.00000 0.00003 0.00002 -1.30603 D32 -2.61183 0.00000 0.00000 0.00001 0.00002 -2.61181 D33 -2.99337 -0.00000 -0.00000 0.00002 0.00002 -2.99336 D34 0.80558 0.00000 -0.00000 0.00002 0.00002 0.80559 D35 -0.50019 -0.00000 0.00000 0.00001 0.00001 -0.50018 D36 -0.89634 0.00000 -0.00000 0.00003 0.00002 -0.89631 D37 2.90261 0.00000 -0.00000 0.00003 0.00002 2.90264 D38 1.59684 0.00000 0.00000 0.00001 0.00002 1.59686 D39 -0.03233 0.00000 0.00000 -0.00001 -0.00001 -0.03234 D40 -2.58343 0.00000 0.00001 -0.00001 -0.00000 -2.58344 D41 2.44215 -0.00000 0.00000 -0.00001 -0.00001 2.44214 D42 -0.10895 0.00000 0.00001 -0.00002 -0.00001 -0.10896 D43 0.08142 0.00000 0.00000 0.00000 0.00000 0.08143 D44 2.67878 0.00000 -0.00000 0.00001 0.00001 2.67879 D45 -2.40042 0.00000 -0.00000 0.00001 0.00001 -2.40041 D46 0.19694 0.00000 -0.00001 0.00003 0.00002 0.19696 D47 -2.87264 0.00000 0.00000 0.00000 0.00001 -2.87264 D48 0.28526 0.00000 0.00000 0.00000 0.00001 0.28527 D49 -0.25156 -0.00000 -0.00000 0.00000 0.00000 -0.25156 D50 2.90634 -0.00000 -0.00000 0.00000 0.00000 2.90634 D51 2.31316 -0.00000 0.00000 0.00000 0.00000 2.31317 D52 -0.81212 -0.00000 0.00000 0.00000 0.00000 -0.81211 D53 0.01601 -0.00000 -0.00000 -0.00001 -0.00001 0.01600 D54 3.06223 -0.00000 -0.00000 -0.00001 -0.00001 3.06222 D55 -2.55518 0.00000 0.00001 -0.00001 -0.00000 -2.55518 D56 0.49104 0.00000 0.00000 -0.00001 -0.00000 0.49104 D57 1.16967 -0.00000 0.00000 -0.00001 -0.00001 1.16966 D58 -2.06730 -0.00000 -0.00000 -0.00001 -0.00001 -2.06731 D59 -0.23754 -0.00000 0.00000 -0.00001 -0.00001 -0.23755 D60 -2.57424 -0.00000 -0.00000 0.00000 -0.00000 -2.57424 D61 2.28077 -0.00000 0.00000 -0.00001 -0.00000 2.28077 D62 -0.05592 -0.00000 0.00000 0.00000 0.00000 -0.05592 D63 3.12858 0.00000 0.00000 -0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 -0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 0.00000 -0.00000 -0.02950 D66 2.91777 -0.00000 -0.00000 -0.00000 -0.00000 2.91777 D67 -2.85083 0.00000 0.00000 -0.00000 0.00000 -2.85083 D68 0.45756 -0.00000 0.00000 -0.00000 0.00000 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49326 0.00000 0.00000 0.00000 0.00000 -2.49325 D71 -0.24881 0.00000 -0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 0.00000 -0.00000 -0.00000 -0.00000 2.71495 D73 2.79693 -0.00000 -0.00000 0.00001 0.00000 2.79693 D74 -0.24643 -0.00000 -0.00000 0.00001 0.00001 -0.24643 D75 -0.04907 -0.00000 0.00001 -0.00003 -0.00002 -0.04909 D76 3.07548 0.00000 0.00000 -0.00000 0.00000 3.07548 D77 1.28794 -0.00000 0.00001 -0.00003 -0.00002 1.28792 D78 -1.87070 0.00000 0.00000 -0.00000 0.00000 -1.87069 D79 -2.66716 -0.00000 0.00001 -0.00004 -0.00003 -2.66719 D80 0.45739 0.00000 0.00001 -0.00001 -0.00001 0.45738 D81 0.00727 -0.00000 -0.00000 -0.00002 -0.00002 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00002 -0.00002 3.13870 D83 -3.12203 -0.00000 0.00000 -0.00001 -0.00001 -3.12204 D84 0.00942 -0.00000 0.00000 -0.00000 -0.00000 0.00942 D85 -2.95222 -0.00000 0.00001 -0.00004 -0.00004 -2.95226 D86 0.18999 -0.00000 0.00001 -0.00004 -0.00003 0.18996 D87 0.19993 -0.00000 0.00001 -0.00005 -0.00004 0.19989 D88 -2.94104 -0.00000 0.00001 -0.00004 -0.00004 -2.94107 D89 -3.13195 0.00000 -0.00000 0.00000 0.00000 -3.13195 D90 0.02184 0.00000 0.00000 0.00000 0.00000 0.02184 D91 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 0.00000 -0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00484 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 -0.00000 0.00000 0.00000 -0.01063 D101 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D103 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D104 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D105 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D106 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D108 -0.00159 0.00000 -0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.508951D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730886 5.239268 7.315625 2 9 0 -1.079509 8.017183 3.887314 3 9 0 3.945499 9.708228 4.073034 4 8 0 3.113632 5.632031 4.849662 5 1 0 3.280731 5.418298 3.910015 6 7 0 5.201749 7.490009 0.926759 7 7 0 4.345795 6.050895 2.432682 8 7 0 4.955690 7.084375 3.061101 9 7 0 2.068359 7.504032 8.474328 10 7 0 -0.544851 9.412673 15.371635 11 6 0 4.517486 6.343076 1.155986 12 6 0 5.454975 7.929649 2.148867 13 6 0 4.961424 7.152093 4.512448 14 6 0 3.563682 6.915078 5.054678 15 6 0 2.451312 8.030383 4.957290 16 6 0 1.093644 7.559725 4.619658 17 6 0 0.155081 8.435630 4.211562 18 6 0 0.398134 9.854031 4.351154 19 6 0 1.688002 10.265538 4.332562 20 6 0 2.695086 9.394213 4.474988 21 6 0 3.121813 7.536294 6.307909 22 6 0 2.340472 6.870410 7.370303 23 6 0 1.069870 5.464100 8.881123 24 6 0 1.347556 6.719517 9.346840 25 6 0 0.942849 7.281657 10.650141 26 6 0 0.410302 6.470381 11.660090 27 6 0 0.023955 7.013282 12.874823 28 6 0 0.172550 8.387168 13.098192 29 6 0 0.710121 9.207585 12.100363 30 6 0 1.090854 8.653357 10.888370 31 6 0 -0.224100 8.954255 14.355510 32 1 0 4.136140 5.705623 0.371666 33 1 0 5.982286 8.833385 2.414632 34 1 0 0.856493 6.508553 4.717797 35 1 0 -0.441552 10.492641 4.620686 36 1 0 3.768475 8.308102 6.712444 37 1 0 0.512397 4.671898 9.358885 38 1 0 0.303554 5.402136 11.508256 39 1 0 -0.386069 6.377889 13.651373 40 1 0 0.825873 10.271099 12.275545 41 1 0 1.507511 9.282513 10.111125 42 1 0 5.362912 8.117111 4.807445 43 1 0 5.603925 6.360634 4.906133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231486 0.000000 3 F 5.948992 5.305170 0.000000 4 O 2.854334 4.919095 4.232084 0.000000 5 H 3.745964 5.076063 4.344191 0.978029 0.000000 6 N 7.611198 6.963979 4.049408 4.816792 4.108785 7 N 5.598180 5.951148 4.028285 2.745080 1.927966 8 N 5.648429 6.162498 2.988159 2.949819 2.510370 9 N 2.566250 5.586868 5.268162 4.211316 5.162663 10 N 9.353908 11.581143 12.161784 11.763913 12.726305 11 C 6.850159 6.448964 4.490054 4.014927 3.157444 12 C 6.913926 6.762347 3.023951 4.249145 3.759769 13 C 4.685411 6.134496 2.785501 2.416327 2.488715 14 C 3.358476 4.912901 2.985146 1.375058 1.905431 15 C 3.724390 3.689406 2.414471 2.490450 2.933890 16 C 3.613701 2.338416 3.612193 2.801653 3.142078 17 C 4.726002 1.343297 4.000746 4.125574 4.354872 18 C 5.644497 2.402621 3.561237 5.044573 5.308455 19 C 5.844988 3.593391 2.339710 4.875366 5.119675 20 C 5.124692 4.060682 1.350446 3.803889 4.058334 21 C 2.868187 4.872539 3.223418 2.398492 3.203289 22 C 1.742185 5.014237 4.636950 2.912900 3.868631 23 C 1.714141 6.006346 7.028485 4.523035 5.440765 24 C 2.542423 6.114001 6.595054 4.952399 5.915184 25 C 3.988904 7.096955 7.626434 6.409300 7.373405 26 C 4.704675 8.064006 8.974670 7.375144 8.331261 27 C 6.079920 9.110476 10.005636 8.709602 9.670489 28 C 6.765780 9.302947 9.870858 9.180359 10.143844 29 C 6.299462 8.489641 8.669275 8.434104 9.383418 30 C 4.982986 7.357308 7.463950 7.048832 7.997412 31 C 8.196529 10.544808 11.121302 10.608429 11.571309 32 H 7.363511 6.701200 5.455027 4.593843 3.651602 33 H 7.416994 7.259746 2.768419 4.940365 4.604062 34 H 3.020655 2.591095 4.493951 2.424944 2.778146 35 H 6.291273 2.659458 4.490149 6.026383 6.333199 36 H 3.732739 5.618625 2.993022 3.325677 4.054932 37 H 2.445718 6.607812 8.067901 5.293522 6.157188 38 H 4.431925 8.174967 9.332134 7.230924 8.160705 39 H 6.776405 9.924968 11.027158 9.501280 10.452764 40 H 7.123144 8.892302 8.793752 9.049780 9.977880 41 H 4.920625 6.857810 6.525608 6.602169 7.518659 42 H 5.269209 6.508565 2.253902 3.352113 3.524833 43 H 4.697185 6.960635 3.827639 2.595305 2.697680 6 7 8 9 10 6 N 0.000000 7 N 2.252002 0.000000 8 N 2.186436 1.354609 0.000000 9 N 8.172156 6.618143 6.149457 0.000000 10 N 15.664434 14.235044 13.683061 7.618702 0.000000 11 C 1.355070 1.320909 2.090697 7.804113 15.399167 12 C 1.323236 2.200125 1.340129 7.187613 14.595851 13 C 3.609586 2.432502 1.452937 4.918352 12.383507 14 C 4.478116 2.869387 2.437355 3.778474 11.382338 15 C 4.909388 3.725733 3.280606 3.576767 10.924573 16 C 5.524391 4.199514 4.191713 3.976387 11.032818 17 C 6.095325 5.139402 5.118134 4.764418 11.224604 18 C 6.355296 5.807616 5.486943 5.031174 11.069554 19 C 5.625786 5.332600 4.734363 4.992476 11.294872 20 C 4.743341 4.251309 3.527713 4.467695 11.368133 21 C 5.769320 4.326884 3.756208 2.409187 9.955720 22 C 7.077434 5.391941 5.045232 1.301689 8.877472 23 C 9.189595 7.256612 7.183144 2.307333 7.766936 24 C 9.292267 7.565849 7.256877 1.377061 6.865307 25 C 10.617241 8.978945 8.586929 2.459753 5.389525 26 C 11.798390 10.040375 9.745776 3.737200 4.831662 27 C 13.030467 11.342081 10.983452 4.876964 3.509229 28 C 13.200058 11.688766 11.194592 5.074853 2.595162 29 C 12.164465 10.800318 10.209855 4.230252 3.509735 30 C 10.839120 9.426882 8.869318 2.846763 4.832366 31 C 14.557308 13.094551 12.565443 6.476636 1.159973 32 H 2.151206 2.100227 3.131403 8.553545 16.144751 33 H 2.151201 3.228108 2.128580 7.335252 14.519745 34 H 5.849485 4.196001 4.458658 4.070765 11.131125 35 H 7.382936 6.887319 6.571058 5.484706 10.805550 36 H 6.016453 4.872848 4.029801 2.577045 9.736860 37 H 10.051493 8.035475 8.076199 3.350289 7.729546 38 H 11.845658 9.956236 9.789112 4.091114 5.632930 39 H 13.941891 12.180168 11.882229 5.839024 3.492052 40 H 12.477087 11.273062 10.588511 4.863093 3.493072 41 H 10.060469 8.801006 8.150128 2.481260 5.648194 42 H 3.934330 3.308062 2.069320 4.967493 12.173014 43 H 4.156038 2.792274 2.085223 5.151661 12.515955 11 12 13 14 15 11 C 0.000000 12 C 2.093302 0.000000 13 C 3.481010 2.536672 0.000000 14 C 4.054224 3.612490 1.517851 0.000000 15 C 4.643920 4.113317 2.696283 1.578213 0.000000 16 C 5.019956 5.026218 3.890679 2.589575 1.476068 17 C 5.722403 5.709606 4.983867 3.826419 2.448062 18 C 6.285297 5.841657 5.305667 4.376424 2.812229 19 C 5.786391 4.941153 4.521194 3.907071 2.443121 20 C 4.862751 3.895225 3.188227 2.690094 1.466994 21 C 5.469368 4.784977 2.599127 1.466883 1.586779 22 C 6.605695 6.171346 3.887939 2.619228 2.679637 23 C 8.505081 8.404247 6.089240 4.792298 4.887807 24 C 8.790919 8.375329 6.051323 4.834471 4.712197 25 C 10.188128 9.646287 7.337371 6.189697 5.936717 26 C 11.279245 10.864693 8.500955 7.333009 7.178221 27 C 12.568697 12.057440 9.712219 8.584520 8.343494 28 C 12.871405 12.165569 9.908266 8.852397 8.461344 29 C 11.936533 11.098605 8.937286 7.939778 7.445874 30 C 10.573481 9.795316 7.608382 6.570270 6.116915 31 C 14.266336 13.501995 11.270462 10.247488 9.815188 32 H 1.080245 3.137525 4.463121 4.870431 5.410277 33 H 3.151423 1.079549 2.875714 4.061944 4.424669 34 H 5.110454 5.455726 4.160141 2.758192 2.217379 35 H 7.335877 6.888240 6.353198 5.387876 3.813748 36 H 5.941092 4.879933 2.756713 2.175004 2.211926 37 H 9.280147 9.328793 7.030872 5.733096 5.866247 38 H 11.216599 10.978325 8.584837 7.386887 7.378055 39 H 13.423143 12.993591 10.616733 9.475878 9.293468 40 H 12.357263 11.378075 9.332559 8.420177 7.824303 41 H 9.894178 8.989453 6.914723 5.949810 5.387078 42 H 4.146697 2.666769 1.086036 2.177897 2.916744 43 H 3.904391 3.175927 1.092796 2.119450 3.567864 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412399 1.445829 0.000000 19 C 2.785158 2.390199 1.354046 0.000000 20 C 2.439445 2.727618 2.345795 1.339295 0.000000 21 C 2.638978 3.742321 4.076667 3.661499 2.644533 22 C 3.097706 4.147709 4.667969 4.602226 3.857225 23 C 4.748925 5.609958 6.343764 6.642688 6.123818 24 C 4.807980 5.544197 5.973564 6.150866 5.718809 25 C 6.038773 6.588439 6.825765 7.026422 6.757644 26 C 7.156906 7.707653 8.054178 8.350353 8.086700 27 C 8.342097 8.780225 8.992375 9.290664 9.130225 28 C 8.568466 8.886779 8.872049 9.091817 9.040851 29 C 7.669646 7.945889 7.782382 7.900268 7.881704 30 C 6.363394 6.745579 6.682565 6.777487 6.652360 31 C 9.923103 10.164272 10.063991 10.287618 10.312125 32 H 5.544359 6.168190 6.856989 6.517277 5.702595 33 H 5.512093 6.110931 5.997881 4.916339 3.919856 34 H 1.082051 2.112316 3.396578 3.867137 3.430221 35 H 3.310411 2.180516 1.088826 2.160923 3.326600 36 H 3.477721 4.396281 4.395997 3.718032 2.708876 37 H 5.580113 6.386570 7.207283 7.611489 7.135603 38 H 7.261694 7.903535 8.429260 8.778380 8.433443 39 H 9.228117 9.676630 9.959549 10.308046 10.138923 40 H 8.126244 8.297393 7.946879 7.989635 8.069174 41 H 5.770224 6.111556 5.893608 5.864359 5.760976 42 H 4.309593 5.251479 5.279594 4.283249 2.976376 43 H 4.675738 5.871792 6.293813 5.559831 4.224906 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889202 2.423781 0.000000 24 C 3.612508 2.217059 1.367506 0.000000 25 C 4.864947 3.588846 2.539502 1.475935 0.000000 26 C 6.093792 4.721001 3.028248 2.508314 1.400632 27 C 7.279741 5.973810 4.409483 3.779535 2.421900 28 C 7.451851 6.309450 5.208952 4.270169 2.794364 29 C 6.493227 5.522128 4.950414 3.765461 2.422087 30 C 5.133541 4.137299 3.768400 2.486352 1.400078 31 C 8.830041 7.727391 6.620004 5.705342 4.229552 32 H 6.294378 7.318611 9.048271 9.452933 10.877870 33 H 5.002235 6.455598 8.792009 8.602596 9.778926 34 H 2.952351 3.060869 4.297639 4.659795 5.983131 35 H 4.927908 5.331099 6.761801 6.306656 6.970030 36 H 1.085131 2.130476 4.480400 3.914651 4.954110 37 H 4.931761 3.482782 1.080100 2.211420 2.943378 38 H 6.288149 4.840198 2.737317 2.738092 2.162790 39 H 8.220316 6.865016 5.070508 4.653081 3.404440 40 H 6.954364 6.157930 5.889726 4.632839 3.404759 41 H 4.485499 3.744887 4.035432 2.679304 2.147745 42 H 2.758853 4.154233 6.485641 6.219523 7.373740 43 H 3.083510 4.120938 6.096063 6.161603 7.454364 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788551 2.426021 1.399189 0.000000 30 C 2.413314 2.788210 2.407790 1.386021 0.000000 31 C 3.719863 2.453842 1.435189 2.454106 3.720310 32 H 11.911979 13.226828 13.596514 12.710770 11.338605 33 H 11.050307 12.174977 12.169248 11.033998 9.785844 34 H 6.956722 8.214923 8.615567 7.861837 6.536901 35 H 8.152143 8.969583 8.756612 7.676150 6.709329 36 H 6.255697 7.326180 7.329032 6.260373 4.972646 37 H 2.922415 4.252350 5.282153 5.303513 4.304178 38 H 1.084250 2.131074 3.384594 3.872639 3.402137 39 H 2.146618 1.083916 2.157607 3.407997 3.872111 40 H 3.872588 3.408163 2.157029 1.084043 2.147454 41 H 3.392823 3.871483 3.392099 2.144414 1.083305 42 H 8.613873 9.736812 9.785156 8.719189 7.450885 43 H 8.520663 9.749977 10.035762 9.154856 7.836552 31 32 33 34 35 31 C 0.000000 32 H 15.003773 0.000000 33 H 13.458023 4.167117 0.000000 34 H 10.001733 5.503602 6.081378 0.000000 35 H 9.858028 7.869242 6.991816 4.191338 0.000000 36 H 8.647232 6.863931 4.862928 3.961898 5.183820 37 H 6.621727 9.745266 9.770379 5.003139 7.565817 38 H 4.582884 11.781530 11.256796 6.902190 8.596921 39 H 2.675762 14.044676 13.147233 9.020522 9.924090 40 H 2.676336 13.172083 11.220214 8.442585 7.762236 41 H 4.595763 10.703312 8.914108 6.099727 5.950477 42 H 11.094191 5.195804 2.573368 4.785740 6.274538 43 H 11.401030 4.810907 3.530613 4.753468 7.328217 36 37 38 39 40 36 H 0.000000 37 H 5.552267 0.000000 38 H 6.591671 2.279618 0.000000 39 H 8.314727 4.705645 2.453696 0.000000 40 H 6.592447 6.321093 4.956647 4.303346 0.000000 41 H 4.196721 4.776389 4.296373 4.955385 2.475206 42 H 2.491532 7.490834 8.824345 10.690685 8.999829 43 H 3.228664 6.971549 8.520603 10.599978 9.614039 41 42 43 41 H 0.000000 42 H 6.659678 0.000000 43 H 7.239470 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259663 0.0643849 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9830612867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9489101397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000044 -0.000031 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1168 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3311 2653. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498361 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 0.000001966 0.000000693 0.000000047 2 9 -0.000000779 -0.000001733 -0.000000128 3 9 -0.000001830 0.000000895 0.000000265 4 8 0.000000350 0.000000491 0.000000714 5 1 0.000000962 0.000000615 -0.000000956 6 7 -0.000001244 0.000000852 0.000000769 7 7 0.000000132 0.000002581 -0.000000550 8 7 0.000000590 0.000001500 0.000000752 9 7 0.000000147 -0.000000379 -0.000000424 10 7 -0.000000980 -0.000002255 -0.000000135 11 6 0.000001578 0.000001159 -0.000002264 12 6 -0.000000175 0.000002816 0.000000760 13 6 0.000000642 0.000001061 0.000000647 14 6 0.000002939 0.000002569 -0.000000025 15 6 -0.000002110 -0.000001061 0.000001777 16 6 0.000000546 -0.000001195 -0.000000393 17 6 0.000000192 0.000000121 0.000000206 18 6 -0.000001478 -0.000001294 0.000000180 19 6 -0.000001532 -0.000001032 0.000000629 20 6 0.000000137 0.000001647 -0.000001121 21 6 -0.000001095 0.000000814 -0.000001070 22 6 0.000000513 -0.000000015 -0.000000460 23 6 0.000000316 -0.000000815 0.000000599 24 6 0.000000633 -0.000000831 -0.000000184 25 6 0.000000318 -0.000001336 0.000000108 26 6 0.000000273 -0.000001060 0.000000574 27 6 0.000000673 -0.000002229 -0.000000891 28 6 -0.000000561 -0.000001123 0.000000385 29 6 -0.000000802 -0.000001493 -0.000000274 30 6 -0.000000301 0.000000126 0.000000403 31 6 -0.000000341 -0.000001182 0.000000142 32 1 0.000000902 0.000001377 -0.000000193 33 1 -0.000000719 0.000002430 -0.000000229 34 1 0.000000411 -0.000000580 0.000000209 35 1 -0.000001729 -0.000001166 0.000000028 36 1 -0.000000259 0.000000934 -0.000000131 37 1 0.000001742 -0.000001247 -0.000000028 38 1 0.000001214 -0.000001347 -0.000000109 39 1 0.000000729 -0.000001867 0.000000043 40 1 -0.000001358 -0.000000855 0.000000124 41 1 -0.000000933 -0.000000545 0.000000244 42 1 -0.000000287 0.000001860 -0.000000029 43 1 0.000000610 0.000002099 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002939 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001198 RMS 0.000000332 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= -4.36D-10 DEPred=-3.51D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.47D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00171 0.00238 0.00561 0.01054 0.01067 Eigenvalues --- 0.01221 0.01466 0.01517 0.01615 0.01787 Eigenvalues --- 0.01829 0.01882 0.01917 0.02043 0.02093 Eigenvalues --- 0.02101 0.02151 0.02156 0.02185 0.02187 Eigenvalues --- 0.02209 0.02215 0.02218 0.02224 0.02357 Eigenvalues --- 0.02405 0.02416 0.02470 0.02521 0.02596 Eigenvalues --- 0.02852 0.03095 0.04158 0.04585 0.05336 Eigenvalues --- 0.05486 0.05770 0.06597 0.06662 0.07181 Eigenvalues --- 0.07904 0.07961 0.09199 0.09901 0.12174 Eigenvalues --- 0.13001 0.15062 0.15791 0.15884 0.15963 Eigenvalues --- 0.15996 0.16001 0.16003 0.16035 0.16114 Eigenvalues --- 0.16587 0.17396 0.17755 0.20168 0.20888 Eigenvalues --- 0.21976 0.22206 0.22785 0.22910 0.23812 Eigenvalues --- 0.23898 0.24080 0.24210 0.24543 0.24907 Eigenvalues --- 0.24983 0.25005 0.25450 0.25895 0.26620 Eigenvalues --- 0.28964 0.29978 0.30675 0.31185 0.32078 Eigenvalues --- 0.33096 0.33275 0.34410 0.34741 0.34969 Eigenvalues --- 0.35035 0.35134 0.35228 0.35354 0.35398 Eigenvalues --- 0.35418 0.35442 0.35635 0.35692 0.35747 Eigenvalues --- 0.35929 0.35983 0.36322 0.39797 0.40686 Eigenvalues --- 0.41963 0.42547 0.43784 0.45791 0.46620 Eigenvalues --- 0.46681 0.47724 0.47898 0.48699 0.49467 Eigenvalues --- 0.50371 0.51220 0.51496 0.52852 0.53458 Eigenvalues --- 0.55641 0.56542 0.57080 0.58014 0.60429 Eigenvalues --- 0.64286 0.66118 1.28346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.05049525D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70664013D-03 Quartic linear search produced a step of 0.08457. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53846 0.00000 0.00000 0.00000 0.00000 2.53846 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59848 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 0.00000 0.00000 2.53248 R12 2.74565 0.00000 -0.00000 0.00000 0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06509 -0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.98239 0.00000 -0.00000 0.00000 0.00000 2.98239 R22 2.77201 -0.00000 0.00000 -0.00000 0.00000 2.77201 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99858 -0.00000 -0.00000 -0.00000 -0.00000 2.99857 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 -0.00000 0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 -0.00000 2.78911 R37 2.64681 0.00000 -0.00000 -0.00000 -0.00000 2.64681 R38 2.64576 0.00000 -0.00000 0.00000 0.00000 2.64576 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64530 0.00000 -0.00000 0.00000 0.00000 2.64530 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 -0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55426 0.00000 -0.00000 0.00000 0.00000 1.55426 A2 1.86632 0.00000 0.00000 0.00000 0.00000 1.86632 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 -0.00000 -0.00000 2.21302 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A18 1.96291 0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 -0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.97560 0.00000 -0.00000 -0.00000 -0.00000 1.97560 A22 2.00371 -0.00000 -0.00000 -0.00001 -0.00001 2.00370 A23 2.00859 -0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11374 0.00000 0.00000 0.00001 0.00001 2.11375 A25 2.11352 0.00000 0.00000 0.00000 0.00000 2.11352 A26 2.02314 0.00000 0.00000 -0.00000 -0.00000 2.02314 A27 2.16537 -0.00000 -0.00000 -0.00000 -0.00000 2.16537 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07609 0.00000 0.00000 0.00001 0.00001 2.07610 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10706 0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05968 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A41 2.05770 0.00000 -0.00000 0.00000 0.00000 2.05770 A42 2.10984 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02662 -0.00000 -0.00000 -0.00000 -0.00000 2.02662 A46 2.12817 -0.00000 0.00000 0.00000 0.00000 2.12817 A47 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A49 1.99239 -0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A52 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 -0.00000 0.00000 -0.00000 1.99711 A56 2.07835 0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 -0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 -0.00000 0.00000 -0.00000 0.00000 2.11809 A59 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 0.00000 -0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 -0.00000 0.00000 0.00000 2.08011 A75 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14164 -0.00000 -0.00000 -0.00001 -0.00001 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00637 0.00000 -0.00000 0.00000 0.00000 0.00638 D2 3.13182 0.00000 -0.00000 0.00000 0.00000 3.13182 D3 -0.00739 -0.00000 0.00000 -0.00001 -0.00000 -0.00739 D4 3.12309 0.00000 0.00000 0.00001 0.00001 3.12310 D5 -0.84882 -0.00000 -0.00000 -0.00001 -0.00001 -0.84883 D6 1.67855 0.00000 -0.00000 -0.00000 -0.00000 1.67855 D7 2.90049 -0.00000 -0.00000 -0.00001 -0.00001 2.90048 D8 -0.00791 0.00000 -0.00000 0.00001 0.00001 -0.00790 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D11 -3.13287 -0.00000 0.00000 -0.00000 0.00000 -3.13287 D12 -0.00080 0.00000 -0.00000 0.00001 0.00001 -0.00079 D13 3.11766 0.00000 -0.00000 0.00000 0.00000 3.11766 D14 0.00551 -0.00000 0.00000 -0.00001 -0.00001 0.00550 D15 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 -0.00000 -0.00000 -0.00001 -0.00001 -0.00411 D17 3.13579 -0.00000 -0.00000 -0.00001 -0.00001 3.13579 D18 -3.11938 -0.00000 -0.00000 0.00000 0.00000 -3.11938 D19 0.02052 -0.00000 -0.00000 0.00000 0.00000 0.02052 D20 -0.84140 0.00000 0.00000 -0.00000 -0.00000 -0.84140 D21 -2.99581 0.00000 0.00000 -0.00000 -0.00000 -2.99581 D22 1.21451 0.00000 0.00000 -0.00000 -0.00000 1.21451 D23 2.27153 -0.00000 0.00000 -0.00001 -0.00001 2.27152 D24 0.11712 -0.00000 0.00000 -0.00001 -0.00001 0.11711 D25 -1.95576 -0.00000 0.00000 -0.00001 -0.00001 -1.95577 D26 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D27 -3.12991 0.00000 -0.00000 0.00000 0.00000 -3.12991 D28 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D29 -3.13476 -0.00000 -0.00000 -0.00000 -0.00000 -3.13476 D30 1.17820 0.00000 0.00000 0.00001 0.00001 1.17821 D31 -1.30603 0.00000 0.00000 0.00001 0.00001 -1.30602 D32 -2.61181 0.00000 0.00000 0.00001 0.00001 -2.61180 D33 -2.99336 -0.00000 0.00000 0.00001 0.00001 -2.99335 D34 0.80559 0.00000 0.00000 0.00001 0.00001 0.80560 D35 -0.50018 0.00000 0.00000 0.00001 0.00001 -0.50018 D36 -0.89631 -0.00000 0.00000 0.00001 0.00001 -0.89630 D37 2.90264 0.00000 0.00000 0.00001 0.00001 2.90265 D38 1.59686 -0.00000 0.00000 0.00001 0.00001 1.59687 D39 -0.03234 -0.00000 -0.00000 -0.00001 -0.00001 -0.03235 D40 -2.58344 0.00000 -0.00000 -0.00000 -0.00000 -2.58344 D41 2.44214 0.00000 -0.00000 -0.00001 -0.00001 2.44213 D42 -0.10896 0.00000 -0.00000 0.00000 -0.00000 -0.10896 D43 0.08143 0.00000 0.00000 0.00001 0.00001 0.08144 D44 2.67879 0.00000 0.00000 0.00000 0.00001 2.67880 D45 -2.40041 0.00000 0.00000 0.00001 0.00001 -2.40039 D46 0.19696 0.00000 0.00000 0.00001 0.00001 0.19697 D47 -2.87264 0.00000 0.00000 0.00001 0.00001 -2.87263 D48 0.28527 0.00000 0.00000 0.00001 0.00001 0.28528 D49 -0.25156 -0.00000 0.00000 0.00000 0.00000 -0.25156 D50 2.90634 -0.00000 0.00000 0.00000 0.00000 2.90635 D51 2.31317 0.00000 0.00000 0.00001 0.00001 2.31318 D52 -0.81211 0.00000 0.00000 0.00001 0.00001 -0.81210 D53 0.01600 0.00000 -0.00000 -0.00001 -0.00001 0.01599 D54 3.06222 0.00000 -0.00000 -0.00001 -0.00001 3.06221 D55 -2.55518 0.00000 -0.00000 -0.00000 -0.00000 -2.55518 D56 0.49104 0.00000 -0.00000 0.00000 0.00000 0.49104 D57 1.16966 -0.00000 -0.00000 -0.00001 -0.00001 1.16965 D58 -2.06731 -0.00000 -0.00000 -0.00001 -0.00001 -2.06732 D59 -0.23755 -0.00000 -0.00000 -0.00000 -0.00001 -0.23756 D60 -2.57424 -0.00000 -0.00000 -0.00001 -0.00001 -2.57424 D61 2.28077 0.00000 -0.00000 0.00000 0.00000 2.28077 D62 -0.05592 0.00000 0.00000 0.00000 0.00000 -0.05592 D63 3.12858 -0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 -0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91777 -0.00000 -0.00000 -0.00001 -0.00001 2.91776 D67 -2.85083 0.00000 0.00000 -0.00000 -0.00000 -2.85083 D68 0.45756 -0.00000 0.00000 -0.00000 -0.00000 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49325 -0.00000 0.00000 0.00000 0.00000 -2.49325 D71 -0.24881 0.00000 -0.00000 0.00000 0.00000 -0.24881 D72 2.71495 0.00000 -0.00000 0.00000 0.00000 2.71496 D73 2.79693 -0.00000 0.00000 0.00000 0.00000 2.79694 D74 -0.24643 -0.00000 0.00000 -0.00000 -0.00000 -0.24643 D75 -0.04909 -0.00000 -0.00000 -0.00002 -0.00002 -0.04911 D76 3.07548 -0.00000 0.00000 -0.00002 -0.00002 3.07546 D77 1.28792 -0.00000 -0.00000 -0.00001 -0.00001 1.28791 D78 -1.87069 -0.00000 0.00000 -0.00002 -0.00002 -1.87071 D79 -2.66719 0.00000 -0.00000 -0.00001 -0.00001 -2.66720 D80 0.45738 -0.00000 -0.00000 -0.00001 -0.00001 0.45737 D81 0.00725 0.00000 -0.00000 0.00001 0.00000 0.00725 D82 3.13870 0.00000 -0.00000 0.00001 0.00001 3.13871 D83 -3.12204 -0.00000 -0.00000 -0.00001 -0.00001 -3.12205 D84 0.00942 -0.00000 -0.00000 -0.00001 -0.00001 0.00941 D85 -2.95226 -0.00000 -0.00000 -0.00003 -0.00003 -2.95229 D86 0.18996 -0.00000 -0.00000 -0.00003 -0.00003 0.18993 D87 0.19989 -0.00000 -0.00000 -0.00003 -0.00003 0.19986 D88 -2.94107 -0.00000 -0.00000 -0.00003 -0.00003 -2.94110 D89 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D90 0.02184 -0.00000 0.00000 -0.00000 -0.00000 0.02184 D91 0.00902 -0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D98 -3.14022 -0.00000 -0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12476 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D104 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D105 0.00340 -0.00000 0.00000 0.00000 0.00000 0.00340 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.376148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730868 5.239278 7.315622 2 9 0 -1.079506 8.017146 3.887256 3 9 0 3.945486 9.708234 4.073041 4 8 0 3.113632 5.632035 4.849671 5 1 0 3.280731 5.418296 3.910024 6 7 0 5.201760 7.490024 0.926775 7 7 0 4.345802 6.050905 2.432688 8 7 0 4.955697 7.084382 3.061115 9 7 0 2.068348 7.504037 8.474329 10 7 0 -0.544815 9.412661 15.371660 11 6 0 4.517502 6.343088 1.155993 12 6 0 5.454980 7.929661 2.148885 13 6 0 4.961424 7.152096 4.512462 14 6 0 3.563678 6.915085 5.054683 15 6 0 2.451298 8.030380 4.957283 16 6 0 1.093639 7.559709 4.619636 17 6 0 0.155077 8.435605 4.211518 18 6 0 0.398116 9.854008 4.351104 19 6 0 1.687980 10.265524 4.332529 20 6 0 2.695070 9.394210 4.474974 21 6 0 3.121794 7.536304 6.307907 22 6 0 2.340456 6.870418 7.370301 23 6 0 1.069854 5.464108 8.881123 24 6 0 1.347548 6.719522 9.346843 25 6 0 0.942852 7.281660 10.650148 26 6 0 0.410275 6.470389 11.660085 27 6 0 0.023937 7.013287 12.874822 28 6 0 0.172572 8.387166 13.098208 29 6 0 0.710173 9.207578 12.100390 30 6 0 1.090897 8.653353 10.888393 31 6 0 -0.224069 8.954252 14.355530 32 1 0 4.136160 5.705638 0.371668 33 1 0 5.982286 8.833399 2.414653 34 1 0 0.856492 6.508537 4.717782 35 1 0 -0.441578 10.492615 4.620618 36 1 0 3.768449 8.308119 6.712440 37 1 0 0.512386 4.671903 9.358886 38 1 0 0.303493 5.402148 11.508237 39 1 0 -0.386111 6.377897 13.651362 40 1 0 0.825956 10.271086 12.275586 41 1 0 1.507577 9.282505 10.111158 42 1 0 5.362914 8.117112 4.807462 43 1 0 5.603920 6.360634 4.906150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231487 0.000000 3 F 5.948986 5.305172 0.000000 4 O 2.854332 4.919086 4.232084 0.000000 5 H 3.745961 5.076042 4.344196 0.978030 0.000000 6 N 7.611197 6.963951 4.049403 4.816796 4.108794 7 N 5.598184 5.951121 4.028283 2.745087 1.927976 8 N 5.648429 6.162486 2.988163 2.949821 2.510378 9 N 2.566248 5.586905 5.268157 4.211313 5.162661 10 N 9.353908 11.581230 12.161783 11.763912 12.726305 11 C 6.850165 6.448935 4.490053 4.014935 3.157456 12 C 6.913924 6.762330 3.023949 4.249146 3.759777 13 C 4.685410 6.134495 2.785509 2.416326 2.488719 14 C 3.358477 4.912900 2.985143 1.375060 1.905435 15 C 3.724384 3.689406 2.414472 2.490448 2.933888 16 C 3.613697 2.338416 3.612196 2.801646 3.142064 17 C 4.726001 1.343298 4.000746 4.125566 4.354855 18 C 5.644495 2.402620 3.561237 5.044567 5.308442 19 C 5.844984 3.593390 2.339710 4.875361 5.119667 20 C 5.124688 4.060683 1.350446 3.803887 4.058332 21 C 2.868186 4.872544 3.223411 2.398491 3.203289 22 C 1.742184 5.014253 4.636944 2.912897 3.868629 23 C 1.714141 6.006369 7.028480 4.523034 5.440763 24 C 2.542422 6.114042 6.595049 4.952397 5.915183 25 C 3.988904 7.097013 7.626429 6.409297 7.373404 26 C 4.704674 8.064042 8.974665 7.375142 8.331258 27 C 6.079919 9.110525 10.005630 8.709599 9.670486 28 C 6.765780 9.303024 9.870854 9.180357 10.143844 29 C 6.299462 8.489739 8.669271 8.434101 9.383418 30 C 4.982987 7.357400 7.463946 7.048829 7.997412 31 C 8.196530 10.544890 11.121298 10.608427 11.571309 32 H 7.363520 6.701165 5.455024 4.593854 3.651614 33 H 7.416991 7.259735 2.768418 4.940367 4.604071 34 H 3.020650 2.591094 4.493956 2.424940 2.778134 35 H 6.291273 2.659459 4.490148 6.026378 6.333186 36 H 3.732740 5.618630 2.993007 3.325676 4.054933 37 H 2.445719 6.607837 8.067897 5.293520 6.157186 38 H 4.431923 8.174977 9.332129 7.230922 8.160702 39 H 6.776404 9.925004 11.027153 9.501277 10.452762 40 H 7.123144 8.892419 8.793749 9.049777 9.977881 41 H 4.920626 6.857922 6.525604 6.602166 7.518661 42 H 5.269208 6.508575 2.253918 3.352113 3.524839 43 H 4.697183 6.960630 3.827650 2.595300 2.697680 6 7 8 9 10 6 N 0.000000 7 N 2.252000 0.000000 8 N 2.186436 1.354609 0.000000 9 N 8.172151 6.618143 6.149453 0.000000 10 N 15.664430 14.235046 13.683056 7.618703 0.000000 11 C 1.355069 1.320910 2.090699 7.804115 15.399172 12 C 1.323236 2.200124 1.340129 7.187606 14.595842 13 C 3.609586 2.432503 1.452937 4.918347 12.383497 14 C 4.478113 2.869387 2.437353 3.778473 11.382338 15 C 4.909381 3.725728 3.280606 3.576772 10.924588 16 C 5.524377 4.199499 4.191707 3.976408 11.032859 17 C 6.095300 5.139378 5.118123 4.764450 11.224671 18 C 6.355269 5.807593 5.486934 5.031205 11.069623 19 C 5.625764 5.332582 4.734357 4.992494 11.294917 20 C 4.743326 4.251298 3.527710 4.467703 11.368155 21 C 5.769314 4.326884 3.756207 2.409186 9.955720 22 C 7.077429 5.391942 5.045230 1.301689 8.877473 23 C 9.189594 7.256616 7.183144 2.307332 7.766936 24 C 9.292264 7.565852 7.256875 1.377061 6.865308 25 C 10.617237 8.978946 8.586924 2.459753 5.389526 26 C 11.798387 10.040378 9.745775 3.737202 4.831661 27 C 13.030463 11.342083 10.983449 4.876965 3.509227 28 C 13.200052 11.688767 11.194586 5.074853 2.595162 29 C 12.164458 10.800317 10.209845 4.230249 3.509737 30 C 10.839113 9.426881 8.869308 2.846760 4.832368 31 C 14.557302 13.094552 12.565436 6.476636 1.159973 32 H 2.151205 2.100229 3.131406 8.553549 16.144761 33 H 2.151199 3.228108 2.128582 7.335243 14.519732 34 H 5.849479 4.195993 4.458657 4.070782 11.131160 35 H 7.382906 6.887295 6.571049 5.484744 10.805640 36 H 6.016443 4.872846 4.029797 2.577042 9.736855 37 H 10.051494 8.035480 8.076198 3.350290 7.729547 38 H 11.845657 9.956241 9.789115 4.091118 5.632928 39 H 13.941888 12.180171 11.882228 5.839026 3.492048 40 H 12.477078 11.273060 10.588499 4.863090 3.493077 41 H 10.060461 8.801004 8.150115 2.481254 5.648197 42 H 3.934329 3.308063 2.069320 4.967488 12.173002 43 H 4.156041 2.792276 2.085223 5.151655 12.515939 11 12 13 14 15 11 C 0.000000 12 C 2.093302 0.000000 13 C 3.481013 2.536672 0.000000 14 C 4.054225 3.612485 1.517850 0.000000 15 C 4.643916 4.113314 2.696290 1.578214 0.000000 16 C 5.019942 5.026208 3.890680 2.589575 1.476067 17 C 5.722378 5.709590 4.983867 3.826418 2.448062 18 C 6.285271 5.841640 5.305671 4.376423 2.812228 19 C 5.786370 4.941138 4.521200 3.907070 2.443121 20 C 4.862740 3.895215 3.188235 2.690094 1.466996 21 C 5.469367 4.784971 2.599130 1.466883 1.586777 22 C 6.605697 6.171340 3.887937 2.619228 2.679637 23 C 8.505088 8.404244 6.089237 4.792300 4.887808 24 C 8.790923 8.375323 6.051318 4.834471 4.712202 25 C 10.188132 9.646278 7.337363 6.189696 5.936725 26 C 11.279250 10.864688 8.500952 7.333011 7.178224 27 C 12.568701 12.057433 9.712214 8.584520 8.343499 28 C 12.871409 12.165559 9.908255 8.852396 8.461356 29 C 11.936536 11.098591 8.937270 7.939774 7.445891 30 C 10.573484 9.795303 7.608367 6.570266 6.116932 31 C 14.266340 13.501984 11.270451 10.247487 9.815201 32 H 1.080245 3.137525 4.463124 4.870434 5.410273 33 H 3.151423 1.079549 2.875717 4.061940 4.424668 34 H 5.110450 5.455723 4.160143 2.758195 2.217380 35 H 7.335849 6.888222 6.353204 5.387877 3.813748 36 H 5.941088 4.879923 2.756715 2.175002 2.211923 37 H 9.280155 9.328791 7.030869 5.733098 5.866247 38 H 11.216604 10.978325 8.584841 7.386890 7.378053 39 H 13.423147 12.993586 10.616732 9.475879 9.293470 40 H 12.357266 11.378058 9.332538 8.420172 7.824324 41 H 9.894180 8.989437 6.914701 5.949804 5.387101 42 H 4.146699 2.666767 1.086037 2.177897 2.916758 43 H 3.904394 3.175931 1.092796 2.119449 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412399 1.445828 0.000000 19 C 2.785158 2.390197 1.354046 0.000000 20 C 2.439447 2.727618 2.345795 1.339294 0.000000 21 C 2.638980 3.742325 4.076672 3.661500 2.644532 22 C 3.097715 4.147723 4.667981 4.602231 3.857226 23 C 4.748936 5.609975 6.343779 6.642694 6.123821 24 C 4.808001 5.544230 5.973594 6.150883 5.718817 25 C 6.038802 6.588485 6.825809 7.026448 6.757656 26 C 7.156922 7.707681 8.054206 8.350369 8.086707 27 C 8.342118 8.780263 8.992412 9.290686 9.130235 28 C 8.568503 8.886839 8.872109 9.091854 9.040868 29 C 7.669694 7.945966 7.782461 7.900318 7.881727 30 C 6.363441 6.745653 6.682639 6.777533 6.652382 31 C 9.923142 10.164335 10.064056 10.287658 10.312144 32 H 5.544343 6.168160 6.856957 6.517252 5.702581 33 H 5.512087 6.110920 5.997870 4.916330 3.919850 34 H 1.082051 2.112316 3.396578 3.867137 3.430224 35 H 3.310412 2.180516 1.088827 2.160922 3.326600 36 H 3.477723 4.396285 4.396002 3.718032 2.708873 37 H 5.580123 6.386589 7.207298 7.611497 7.135607 38 H 7.261696 7.903543 8.429268 8.778383 8.433444 39 H 9.228132 9.676657 9.959576 10.308062 10.138930 40 H 8.126302 8.297485 7.946975 7.989697 8.069203 41 H 5.770285 6.111649 5.893704 5.864420 5.761006 42 H 4.309604 5.251491 5.279611 4.283267 2.976394 43 H 4.675736 5.871790 6.293817 5.559838 4.224915 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889202 2.423783 0.000000 24 C 3.612508 2.217060 1.367506 0.000000 25 C 4.864946 3.588846 2.539503 1.475935 0.000000 26 C 6.093794 4.721003 3.028246 2.508314 1.400632 27 C 7.279741 5.973811 4.409481 3.779534 2.421900 28 C 7.451850 6.309450 5.208953 4.270169 2.794364 29 C 6.493223 5.522127 4.950416 3.765460 2.422086 30 C 5.133537 4.137297 3.768402 2.486352 1.400078 31 C 8.830040 7.727391 6.620005 5.705343 4.229553 32 H 6.294379 7.318615 9.048282 9.452940 10.877878 33 H 5.002230 6.455592 8.792005 8.602589 9.778915 34 H 2.952354 3.060877 4.297647 4.659813 5.983156 35 H 4.927914 5.331115 6.761820 6.306695 6.970087 36 H 1.085131 2.130476 4.480402 3.914650 4.954106 37 H 4.931762 3.482783 1.080100 2.211421 2.943380 38 H 6.288154 4.840202 2.737312 2.738092 2.162790 39 H 8.220318 6.865018 5.070505 4.653081 3.404440 40 H 6.954358 6.157927 5.889728 4.632839 3.404758 41 H 4.485492 3.744883 4.035436 2.679304 2.147745 42 H 2.758857 4.154231 6.485639 6.219518 7.373731 43 H 3.083517 4.120937 6.096058 6.161596 7.454352 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788550 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719864 2.453843 1.435189 2.454106 3.720311 32 H 11.911987 13.226836 13.596523 12.710779 11.338614 33 H 11.050301 12.174969 12.169234 11.033980 9.785826 34 H 6.956734 8.214939 8.615599 7.861879 6.536943 35 H 8.152181 8.969632 8.756690 7.676252 6.709424 36 H 6.255700 7.326180 7.329025 6.260359 4.972631 37 H 2.922412 4.252348 5.282157 5.303518 4.304184 38 H 1.084250 2.131073 3.384595 3.872638 3.402138 39 H 2.146618 1.083916 2.157607 3.407996 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147454 41 H 3.392823 3.871482 3.392099 2.144414 1.083305 42 H 8.613871 9.736806 9.785144 8.719170 7.450866 43 H 8.520660 9.749970 10.035746 9.154832 7.836529 31 32 33 34 35 31 C 0.000000 32 H 15.003782 0.000000 33 H 13.458009 4.167117 0.000000 34 H 10.001766 5.503597 6.081378 0.000000 35 H 9.858112 7.869207 6.991804 4.191337 0.000000 36 H 8.647226 6.863928 4.862918 3.961900 5.183828 37 H 6.621731 9.745278 9.770375 5.003147 7.565839 38 H 4.582885 11.781537 11.256796 6.902187 8.596934 39 H 2.675764 14.044684 13.147228 9.020531 9.924127 40 H 2.676336 13.172092 11.220191 8.442636 7.762361 41 H 4.595763 10.703322 8.914085 6.099781 5.950597 42 H 11.094178 5.195806 2.573368 4.785749 6.274556 43 H 11.401013 4.810911 3.530621 4.753465 7.328223 36 37 38 39 40 36 H 0.000000 37 H 5.552269 0.000000 38 H 6.591681 2.279606 0.000000 39 H 8.314732 4.705641 2.453696 0.000000 40 H 6.592427 6.321100 4.956647 4.303346 0.000000 41 H 4.196696 4.776397 4.296373 4.955385 2.475206 42 H 2.491534 7.490831 8.824350 10.690683 8.999803 43 H 3.228674 6.971542 8.520609 10.599977 9.614009 41 42 43 41 H 0.000000 42 H 6.659651 0.000000 43 H 7.239439 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259655 0.0643848 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9824696740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9483185338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000018 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1215 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1765 1272. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001364 0.000000021 0.000000070 2 9 -0.000000431 -0.000001598 -0.000000047 3 9 -0.000001588 0.000000526 0.000000139 4 8 0.000001018 0.000000333 -0.000000385 5 1 0.000000954 0.000001338 0.000000383 6 7 -0.000000182 0.000001781 0.000000285 7 7 0.000000991 0.000001415 -0.000000307 8 7 -0.000000169 0.000001630 -0.000000587 9 7 0.000000200 0.000000266 0.000000204 10 7 -0.000001069 -0.000001730 0.000000257 11 6 0.000000291 0.000001394 -0.000000534 12 6 0.000000167 0.000002784 0.000000394 13 6 0.000000462 0.000001671 0.000000012 14 6 0.000001383 0.000000891 -0.000000031 15 6 -0.000000554 0.000000087 0.000000549 16 6 0.000000292 -0.000000716 -0.000000172 17 6 -0.000000554 -0.000001025 0.000000258 18 6 -0.000001610 -0.000000573 0.000000108 19 6 -0.000001428 -0.000000102 0.000000234 20 6 -0.000000114 0.000000207 -0.000000043 21 6 -0.000000509 0.000001222 -0.000001171 22 6 0.000000478 -0.000000426 -0.000000108 23 6 0.000001019 -0.000001000 0.000000282 24 6 0.000000335 -0.000000935 -0.000000156 25 6 0.000000256 -0.000001053 -0.000000101 26 6 0.000000452 -0.000001464 0.000000297 27 6 0.000000400 -0.000002245 -0.000000091 28 6 -0.000000468 -0.000001079 0.000000212 29 6 -0.000000729 -0.000000817 -0.000000273 30 6 -0.000000364 -0.000000183 0.000000287 31 6 -0.000000333 -0.000002085 -0.000000226 32 1 0.000000912 0.000001341 0.000000006 33 1 -0.000000681 0.000002261 0.000000037 34 1 0.000000563 -0.000000469 0.000000057 35 1 -0.000001762 -0.000001433 0.000000150 36 1 -0.000000450 0.000000793 0.000000062 37 1 0.000001814 -0.000000941 -0.000000227 38 1 0.000001275 -0.000001084 0.000000023 39 1 0.000000848 -0.000001783 -0.000000102 40 1 -0.000001456 -0.000000985 0.000000063 41 1 -0.000001042 -0.000000528 0.000000269 42 1 -0.000000380 0.000001967 0.000000020 43 1 0.000000399 0.000002326 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002784 RMS 0.000000931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000704 RMS 0.000000211 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 23 24 DE= -1.11D-10 DEPred=-9.38D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.64D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00278 0.00739 0.01068 0.01108 Eigenvalues --- 0.01221 0.01460 0.01480 0.01536 0.01784 Eigenvalues --- 0.01831 0.01883 0.01898 0.02018 0.02092 Eigenvalues --- 0.02101 0.02150 0.02159 0.02175 0.02186 Eigenvalues --- 0.02205 0.02208 0.02219 0.02238 0.02366 Eigenvalues --- 0.02394 0.02450 0.02488 0.02519 0.02599 Eigenvalues --- 0.02794 0.03209 0.03863 0.04761 0.05443 Eigenvalues --- 0.05480 0.05784 0.06580 0.06640 0.07134 Eigenvalues --- 0.07805 0.08107 0.09224 0.09850 0.12191 Eigenvalues --- 0.12983 0.14810 0.15702 0.15891 0.15963 Eigenvalues --- 0.15995 0.16001 0.16004 0.16069 0.16094 Eigenvalues --- 0.16506 0.17473 0.17858 0.19842 0.20843 Eigenvalues --- 0.21810 0.22058 0.22811 0.22941 0.23809 Eigenvalues --- 0.23995 0.24043 0.24211 0.24498 0.24960 Eigenvalues --- 0.24997 0.25028 0.25481 0.25902 0.26567 Eigenvalues --- 0.28668 0.29918 0.30485 0.31168 0.31401 Eigenvalues --- 0.32459 0.33262 0.34440 0.34763 0.34968 Eigenvalues --- 0.35064 0.35146 0.35228 0.35366 0.35413 Eigenvalues --- 0.35438 0.35441 0.35605 0.35679 0.35745 Eigenvalues --- 0.35957 0.36008 0.36299 0.40102 0.41859 Eigenvalues --- 0.42065 0.42544 0.43646 0.45809 0.46608 Eigenvalues --- 0.46735 0.47767 0.47932 0.48732 0.49495 Eigenvalues --- 0.50426 0.51236 0.51795 0.52428 0.53539 Eigenvalues --- 0.55084 0.56668 0.56710 0.58114 0.60576 Eigenvalues --- 0.64350 0.66490 1.28398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.66192446D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71071437D-03 Quartic linear search produced a step of -0.05970. Iteration 1 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 0.00000 0.00000 3.23926 R3 2.53846 0.00000 -0.00000 0.00000 0.00000 2.53847 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 -0.00000 0.00000 0.00000 2.50056 R9 2.55984 0.00000 -0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 0.00000 -0.00000 0.00000 0.00000 2.74565 R13 2.45984 0.00000 0.00000 -0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 -0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86832 -0.00000 0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 -0.00000 0.00000 0.00000 2.05231 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.98239 -0.00000 -0.00000 0.00000 0.00000 2.98239 R22 2.77201 -0.00000 -0.00000 0.00000 0.00000 2.77201 R23 2.78936 -0.00000 0.00000 0.00000 0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 0.00000 -0.00001 -0.00001 2.99856 R26 2.54563 0.00000 -0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58421 -0.00000 0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64576 0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 0.00000 0.00000 2.04894 R41 2.64530 0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 0.00000 -0.00000 0.00000 0.00000 1.55426 A2 1.86632 -0.00000 -0.00000 -0.00000 -0.00000 1.86632 A3 1.79427 0.00000 -0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79375 A5 1.91046 0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12392 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 0.00000 -0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90543 0.00000 -0.00000 0.00000 0.00000 1.90543 A18 1.96291 0.00000 -0.00000 0.00000 0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 -0.00000 0.00000 0.00000 1.90534 A21 1.97560 0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A23 2.00859 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 0.00001 0.00000 2.11376 A25 2.11352 0.00000 -0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16537 -0.00000 0.00000 -0.00001 -0.00001 2.16536 A28 1.95420 0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07610 0.00000 -0.00000 0.00000 0.00000 2.07610 A30 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 0.00000 -0.00000 0.00000 0.00000 2.08358 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 -0.00000 0.00000 0.00000 2.08462 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 -0.00000 -0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11429 -0.00000 -0.00000 0.00000 0.00000 2.11430 A41 2.05770 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 0.00000 -0.00000 0.00000 0.00000 2.10985 A43 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A44 2.19298 0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02662 -0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12817 0.00000 -0.00000 0.00000 0.00000 2.12818 A47 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 0.00000 0.00000 1.94730 A49 1.99239 -0.00000 0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A52 1.93171 -0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 0.00000 0.00000 2.09892 A66 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 0.00000 0.00000 2.08826 A71 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 -0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00637 D2 3.13182 -0.00000 -0.00000 -0.00001 -0.00001 3.13182 D3 -0.00739 0.00000 0.00000 0.00000 0.00001 -0.00738 D4 3.12310 0.00000 -0.00000 0.00000 0.00000 3.12310 D5 -0.84883 -0.00000 0.00000 -0.00003 -0.00003 -0.84886 D6 1.67855 -0.00000 0.00000 -0.00003 -0.00003 1.67852 D7 2.90048 -0.00000 0.00000 -0.00003 -0.00003 2.90045 D8 -0.00790 -0.00000 -0.00000 0.00000 0.00000 -0.00790 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 -0.00000 0.00000 0.00000 -3.13287 D12 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 0.00001 0.00001 3.11767 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 -0.00000 -0.00001 -0.00001 -3.11938 D19 0.02052 0.00000 -0.00000 -0.00001 -0.00001 0.02051 D20 -0.84140 0.00000 0.00000 0.00003 0.00003 -0.84137 D21 -2.99581 0.00000 0.00000 0.00003 0.00003 -2.99578 D22 1.21451 -0.00000 0.00000 0.00003 0.00003 1.21453 D23 2.27152 0.00000 0.00000 0.00004 0.00004 2.27156 D24 0.11711 0.00000 0.00000 0.00004 0.00004 0.11715 D25 -1.95577 0.00000 0.00000 0.00004 0.00004 -1.95573 D26 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D27 -3.12991 0.00000 -0.00000 0.00000 0.00000 -3.12990 D28 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D30 1.17821 0.00000 -0.00000 0.00001 0.00001 1.17822 D31 -1.30602 0.00000 -0.00000 0.00001 0.00001 -1.30601 D32 -2.61180 0.00000 -0.00000 0.00001 0.00001 -2.61179 D33 -2.99335 -0.00000 -0.00000 0.00001 0.00001 -2.99334 D34 0.80560 0.00000 -0.00000 0.00001 0.00001 0.80561 D35 -0.50018 0.00000 -0.00000 0.00001 0.00001 -0.50017 D36 -0.89630 -0.00000 -0.00000 0.00001 0.00001 -0.89629 D37 2.90265 -0.00000 -0.00000 0.00001 0.00001 2.90266 D38 1.59687 0.00000 -0.00000 0.00001 0.00001 1.59688 D39 -0.03235 -0.00000 0.00000 -0.00000 -0.00000 -0.03235 D40 -2.58344 0.00000 0.00000 0.00001 0.00001 -2.58343 D41 2.44213 -0.00000 0.00000 -0.00000 -0.00000 2.44213 D42 -0.10896 0.00000 0.00000 0.00001 0.00001 -0.10895 D43 0.08144 0.00000 -0.00000 0.00001 0.00001 0.08145 D44 2.67880 0.00000 -0.00000 0.00000 0.00000 2.67880 D45 -2.40039 -0.00000 -0.00000 0.00001 0.00001 -2.40039 D46 0.19697 -0.00000 -0.00000 0.00000 0.00000 0.19697 D47 -2.87263 0.00000 -0.00000 0.00001 0.00001 -2.87261 D48 0.28528 0.00000 -0.00000 0.00002 0.00002 0.28530 D49 -0.25156 -0.00000 -0.00000 -0.00000 -0.00000 -0.25156 D50 2.90635 -0.00000 -0.00000 0.00001 0.00001 2.90635 D51 2.31318 -0.00000 -0.00000 0.00001 0.00001 2.31319 D52 -0.81210 -0.00000 -0.00000 0.00002 0.00002 -0.81208 D53 0.01599 0.00000 0.00000 -0.00001 -0.00001 0.01598 D54 3.06221 0.00000 0.00000 -0.00001 -0.00001 3.06220 D55 -2.55518 0.00000 0.00000 0.00000 0.00000 -2.55518 D56 0.49104 0.00000 -0.00000 0.00000 0.00000 0.49104 D57 1.16965 0.00000 0.00000 -0.00001 -0.00001 1.16964 D58 -2.06732 -0.00000 0.00000 -0.00001 -0.00001 -2.06733 D59 -0.23756 0.00000 0.00000 0.00000 0.00000 -0.23755 D60 -2.57424 0.00000 0.00000 -0.00000 0.00000 -2.57424 D61 2.28077 0.00000 -0.00000 0.00002 0.00001 2.28078 D62 -0.05592 0.00000 -0.00000 0.00001 0.00001 -0.05591 D63 3.12858 -0.00000 -0.00000 0.00000 0.00000 3.12858 D64 -0.20734 0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 0.00000 -0.00001 -0.00001 -0.02951 D66 2.91776 0.00000 0.00000 -0.00001 -0.00001 2.91776 D67 -2.85083 0.00000 0.00000 -0.00000 -0.00000 -2.85083 D68 0.45756 0.00000 0.00000 0.00000 0.00000 0.45756 D69 0.48154 -0.00000 -0.00000 0.00000 0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 0.00000 0.00000 -2.49325 D71 -0.24881 -0.00000 -0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 -0.00000 -0.00000 -0.00000 2.79693 D74 -0.24643 0.00000 0.00000 -0.00000 -0.00000 -0.24643 D75 -0.04911 0.00000 0.00000 0.00002 0.00002 -0.04909 D76 3.07546 -0.00000 0.00000 0.00002 0.00002 3.07548 D77 1.28791 0.00000 0.00000 0.00002 0.00002 1.28793 D78 -1.87071 0.00000 0.00000 0.00002 0.00002 -1.87069 D79 -2.66720 0.00000 0.00000 0.00003 0.00003 -2.66718 D80 0.45737 0.00000 0.00000 0.00002 0.00002 0.45739 D81 0.00725 -0.00000 -0.00000 -0.00001 -0.00001 0.00724 D82 3.13871 -0.00000 -0.00000 -0.00000 -0.00001 3.13870 D83 -3.12205 -0.00000 0.00000 -0.00000 -0.00000 -3.12205 D84 0.00941 -0.00000 0.00000 -0.00000 -0.00000 0.00941 D85 -2.95229 0.00000 0.00000 -0.00000 -0.00000 -2.95229 D86 0.18993 0.00000 0.00000 0.00000 0.00000 0.18993 D87 0.19986 0.00000 0.00000 -0.00000 -0.00000 0.19986 D88 -2.94110 0.00000 0.00000 0.00000 0.00000 -2.94110 D89 -3.13195 0.00000 -0.00000 0.00000 0.00000 -3.13195 D90 0.02184 0.00000 0.00000 0.00000 0.00000 0.02184 D91 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13395 -0.00000 0.00000 -0.00001 -0.00001 3.13394 D94 -0.00642 0.00000 0.00000 -0.00000 -0.00000 -0.00643 D95 -0.00703 -0.00000 0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 0.00000 0.00000 3.12476 D100 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D103 3.13396 0.00000 -0.00000 -0.00000 -0.00000 3.13396 D104 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D105 0.00340 -0.00000 -0.00000 -0.00000 -0.00000 0.00340 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00158 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13888 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.227587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730918 5.239260 7.315645 2 9 0 -1.079502 8.017165 3.887279 3 9 0 3.945504 9.708211 4.073032 4 8 0 3.113625 5.632031 4.849672 5 1 0 3.280693 5.418306 3.910017 6 7 0 5.201757 7.490035 0.926769 7 7 0 4.345740 6.050938 2.432667 8 7 0 4.955682 7.084380 3.061105 9 7 0 2.068357 7.504034 8.474333 10 7 0 -0.544883 9.412677 15.371630 11 6 0 4.517448 6.343127 1.155974 12 6 0 5.455002 7.929647 2.148884 13 6 0 4.961425 7.152078 4.512454 14 6 0 3.563683 6.915078 5.054684 15 6 0 2.451306 8.030379 4.957297 16 6 0 1.093642 7.559715 4.619656 17 6 0 0.155085 8.435616 4.211534 18 6 0 0.398136 9.854018 4.351109 19 6 0 1.688003 10.265522 4.332527 20 6 0 2.695088 9.394203 4.474975 21 6 0 3.121807 7.536298 6.307911 22 6 0 2.340478 6.870410 7.370310 23 6 0 1.069903 5.464089 8.881147 24 6 0 1.347571 6.719513 9.346853 25 6 0 0.942861 7.281656 10.650152 26 6 0 0.410298 6.470384 11.660096 27 6 0 0.023944 7.013287 12.874825 28 6 0 0.172544 8.387172 13.098196 29 6 0 0.710130 9.207585 12.100371 30 6 0 1.090873 8.653355 10.888382 31 6 0 -0.224117 8.954264 14.355508 32 1 0 4.136075 5.705703 0.371643 33 1 0 5.982350 8.833359 2.414658 34 1 0 0.856484 6.508547 4.717816 35 1 0 -0.441552 10.492634 4.620623 36 1 0 3.768469 8.308111 6.712440 37 1 0 0.512452 4.671877 9.358917 38 1 0 0.303541 5.402139 11.508259 39 1 0 -0.386091 6.377896 13.651371 40 1 0 0.825886 10.271099 12.275553 41 1 0 1.507541 9.282509 10.111142 42 1 0 5.362930 8.117086 4.807459 43 1 0 5.603915 6.360604 4.906127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231531 0.000000 3 F 5.948988 5.305170 0.000000 4 O 2.854325 4.919084 4.232073 0.000000 5 H 3.745954 5.076011 4.344173 0.978030 0.000000 6 N 7.611206 6.963958 4.049376 4.816809 4.108809 7 N 5.598177 5.951067 4.028230 2.745087 1.927980 8 N 5.648423 6.162476 2.988134 2.949825 2.510387 9 N 2.566247 5.586894 5.268162 4.211312 5.162655 10 N 9.353907 11.581174 12.161794 11.763909 12.726296 11 C 6.850169 6.448897 4.490004 4.014945 3.157468 12 C 6.913929 6.762354 3.023942 4.249159 3.759793 13 C 4.685395 6.134494 2.785500 2.416324 2.488726 14 C 3.358472 4.912901 2.985134 1.375061 1.905433 15 C 3.724394 3.689406 2.414472 2.490447 2.933872 16 C 3.613723 2.338417 3.612194 2.801644 3.142040 17 C 4.726039 1.343298 4.000744 4.125563 4.354825 18 C 5.644535 2.402620 3.561237 5.044564 5.308412 19 C 5.845010 3.593389 2.339709 4.875354 5.119637 20 C 5.124703 4.060684 1.350444 3.803882 4.058309 21 C 2.868185 4.872545 3.223409 2.398492 3.203285 22 C 1.742183 5.014261 4.636946 2.912895 3.868623 23 C 1.714142 6.006401 7.028487 4.523029 5.440756 24 C 2.542422 6.114044 6.595056 4.952393 5.915175 25 C 3.988903 7.096998 7.626438 6.409294 7.373396 26 C 4.704674 8.064039 8.974673 7.375139 8.331252 27 C 6.079918 9.110508 10.005639 8.709596 9.670479 28 C 6.765779 9.302984 9.870864 9.180354 10.143835 29 C 6.299461 8.489686 8.669282 8.434098 9.383408 30 C 4.982986 7.357358 7.463956 7.048826 7.997402 31 C 8.196529 10.544841 11.121309 10.608425 11.571300 32 H 7.363526 6.701104 5.454967 4.593863 3.651624 33 H 7.417001 7.259789 2.768450 4.940383 4.604089 34 H 3.020669 2.591093 4.493956 2.424944 2.778121 35 H 6.291320 2.659460 4.490148 6.026377 6.333157 36 H 3.732736 5.618631 2.993009 3.325678 4.054933 37 H 2.445719 6.607881 8.067905 5.293513 6.157177 38 H 4.431923 8.174993 9.332136 7.230920 8.160698 39 H 6.776403 9.924994 11.027162 9.501275 10.452756 40 H 7.123143 8.892349 8.793760 9.049774 9.977870 41 H 4.920626 6.857868 6.525615 6.602163 7.518649 42 H 5.269193 6.508583 2.253921 3.352112 3.524844 43 H 4.697158 6.960626 3.827644 2.595294 2.697688 6 7 8 9 10 6 N 0.000000 7 N 2.251998 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172155 6.618133 6.149455 0.000000 10 N 15.664432 14.235036 13.683063 7.618704 0.000000 11 C 1.355069 1.320910 2.090701 7.804109 15.399162 12 C 1.323237 2.200124 1.340129 7.187616 14.595856 13 C 3.609585 2.432506 1.452938 4.918354 12.383515 14 C 4.478118 2.869377 2.437352 3.778474 11.382341 15 C 4.909390 3.725697 3.280603 3.576763 10.924570 16 C 5.524389 4.199460 4.191704 3.976393 11.032823 17 C 6.095302 5.139323 5.118111 4.764441 11.224631 18 C 6.355258 5.807531 5.486915 5.031206 11.069596 19 C 5.625743 5.332518 4.734332 4.992498 11.294907 20 C 4.743313 4.251247 3.527691 4.467705 11.368150 21 C 5.769317 4.326872 3.756205 2.409187 9.955723 22 C 7.077434 5.391932 5.045228 1.301689 8.877474 23 C 9.189603 7.256610 7.183140 2.307333 7.766934 24 C 9.292269 7.565843 7.256874 1.377061 6.865308 25 C 10.617241 8.978937 8.586926 2.459753 5.389526 26 C 11.798393 10.040372 9.745776 3.737202 4.831661 27 C 13.030467 11.342076 10.983451 4.876965 3.509227 28 C 13.200055 11.688757 11.194591 5.074854 2.595162 29 C 12.164459 10.800304 10.209850 4.230250 3.509737 30 C 10.839115 9.426868 8.869312 2.846761 4.832368 31 C 14.557305 13.094542 12.565442 6.476637 1.159973 32 H 2.151205 2.100230 3.131407 8.553539 16.144740 33 H 2.151199 3.228109 2.128584 7.335265 14.519763 34 H 5.849509 4.195976 4.458666 4.070756 11.131108 35 H 7.382892 6.887233 6.571030 5.484747 10.805606 36 H 6.016441 4.872836 4.029794 2.577050 9.736870 37 H 10.051503 8.035474 8.076194 3.350290 7.729545 38 H 11.845664 9.956238 9.789115 4.091118 5.632928 39 H 13.941893 12.180166 11.882230 5.839026 3.492049 40 H 12.477078 11.273045 10.588506 4.863092 3.493076 41 H 10.060462 8.800988 8.150120 2.481256 5.648197 42 H 3.934326 3.308063 2.069320 4.967495 12.173024 43 H 4.156036 2.792293 2.085225 5.151669 12.515975 11 12 13 14 15 11 C 0.000000 12 C 2.093304 0.000000 13 C 3.481016 2.536670 0.000000 14 C 4.054224 3.612495 1.517849 0.000000 15 C 4.643901 4.113335 2.696293 1.578215 0.000000 16 C 5.019923 5.026234 3.890682 2.589577 1.476068 17 C 5.722339 5.709610 4.983866 3.826418 2.448062 18 C 6.285219 5.841652 5.305669 4.376422 2.812229 19 C 5.786314 4.941143 4.521194 3.907065 2.443120 20 C 4.862698 3.895222 3.188231 2.690090 1.466997 21 C 5.469362 4.784980 2.599132 1.466883 1.586772 22 C 6.605694 6.171349 3.887936 2.619227 2.679635 23 C 8.505090 8.404251 6.089230 4.792298 4.887813 24 C 8.790921 8.375332 6.051320 4.834471 4.712197 25 C 10.188127 9.646289 7.337370 6.189697 5.936716 26 C 11.279248 10.864697 8.500956 7.333011 7.178218 27 C 12.568697 12.057443 9.712221 8.584521 8.343489 28 C 12.871401 12.165571 9.908269 8.852399 8.461341 29 C 11.936524 11.098605 8.937288 7.939777 7.445873 30 C 10.573473 9.795316 7.608382 6.570269 6.116915 31 C 14.266330 13.501997 11.270468 10.247489 9.815184 32 H 1.080245 3.137528 4.463128 4.870430 5.410248 33 H 3.151425 1.079550 2.875716 4.061957 4.424711 34 H 5.110453 5.455759 4.160150 2.758201 2.217381 35 H 7.335794 6.888233 6.353202 5.387877 3.813748 36 H 5.941081 4.879926 2.756719 2.175002 2.211919 37 H 9.280158 9.328797 7.030858 5.733095 5.866255 38 H 11.216607 10.978331 8.584839 7.386890 7.378052 39 H 13.423146 12.993595 10.616737 9.475880 9.293463 40 H 12.357250 11.378074 9.332561 8.420176 7.824302 41 H 9.894166 8.989451 6.914721 5.949808 5.387081 42 H 4.146699 2.666765 1.086037 2.177897 2.916766 43 H 3.904403 3.175919 1.092796 2.119448 3.567872 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412399 1.445828 0.000000 19 C 2.785157 2.390195 1.354046 0.000000 20 C 2.439448 2.727618 2.345796 1.339293 0.000000 21 C 2.638978 3.742326 4.076675 3.661502 2.644533 22 C 3.097715 4.147731 4.667996 4.602242 3.857233 23 C 4.748949 5.610004 6.343815 6.642722 6.123836 24 C 4.807995 5.544234 5.973609 6.150897 5.718825 25 C 6.038786 6.588476 6.825813 7.026456 6.757660 26 C 7.156913 7.707681 8.054217 8.350381 8.086714 27 C 8.342101 8.780252 8.992414 9.290693 9.130238 28 C 8.568474 8.886811 8.872094 9.091851 9.040867 29 C 7.669658 7.945927 7.782434 7.900308 7.881722 30 C 6.363410 6.745622 6.682621 6.777528 6.652379 31 C 9.923108 10.164301 10.064033 10.287651 10.312141 32 H 5.544310 6.168101 6.856884 6.517178 5.702527 33 H 5.512137 6.110972 5.997919 4.916373 3.919891 34 H 1.082051 2.112316 3.396577 3.867135 3.430226 35 H 3.310413 2.180517 1.088827 2.160922 3.326600 36 H 3.477721 4.396286 4.396005 3.718035 2.708874 37 H 5.580142 6.386626 7.207343 7.611530 7.135626 38 H 7.261698 7.903557 8.429292 8.778403 8.433455 39 H 9.228119 9.676652 9.959584 10.308072 10.138936 40 H 8.126258 8.297432 7.946933 7.989678 8.069194 41 H 5.770247 6.111606 5.893673 5.864407 5.761000 42 H 4.309611 5.251498 5.279618 4.283272 2.976400 43 H 4.675735 5.871787 6.293817 5.559835 4.224914 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217060 1.367506 0.000000 25 C 4.864947 3.588846 2.539502 1.475935 0.000000 26 C 6.093795 4.721004 3.028245 2.508314 1.400632 27 C 7.279743 5.973811 4.409480 3.779534 2.421900 28 C 7.451853 6.309451 5.208951 4.270169 2.794364 29 C 6.493226 5.522128 4.950415 3.765460 2.422086 30 C 5.133539 4.137298 3.768402 2.486353 1.400079 31 C 8.830043 7.727392 6.620004 5.705343 4.229553 32 H 6.294370 7.318610 9.048283 9.452934 10.877867 33 H 5.002249 6.455609 8.792019 8.602607 9.778937 34 H 2.952349 3.060867 4.297646 4.659792 5.983124 35 H 4.927919 5.331132 6.761865 6.306714 6.970093 36 H 1.085132 2.130478 4.480402 3.914655 4.954114 37 H 4.931763 3.482784 1.080100 2.211421 2.943380 38 H 6.288154 4.840202 2.737311 2.738092 2.162790 39 H 8.220320 6.865018 5.070503 4.653081 3.404440 40 H 6.954362 6.157928 5.889727 4.632839 3.404758 41 H 4.485496 3.744885 4.035437 2.679305 2.147746 42 H 2.758859 4.154230 6.485631 6.219519 7.373739 43 H 3.083523 4.120938 6.096047 6.161601 7.454367 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788550 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719864 2.453844 1.435189 2.454106 3.720310 32 H 11.911982 13.226827 13.596506 12.710756 11.338594 33 H 11.050319 12.174989 12.169261 11.034011 9.785855 34 H 6.956708 8.214906 8.615554 7.861829 6.536898 35 H 8.152197 8.969637 8.756673 7.676220 6.709402 36 H 6.255705 7.326187 7.329038 6.260374 4.972645 37 H 2.922412 4.252346 5.282155 5.303517 4.304185 38 H 1.084250 2.131073 3.384595 3.872638 3.402138 39 H 2.146617 1.083916 2.157607 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147454 41 H 3.392823 3.871483 3.392099 2.144414 1.083305 42 H 8.613874 9.736814 9.785160 8.719192 7.450884 43 H 8.520669 9.749986 10.035774 9.154867 7.836557 31 32 33 34 35 31 C 0.000000 32 H 15.003763 0.000000 33 H 13.458037 4.167118 0.000000 34 H 10.001718 5.503589 6.081430 0.000000 35 H 9.858086 7.869130 6.991852 4.191336 0.000000 36 H 8.647239 6.863918 4.862930 3.961895 5.183832 37 H 6.621729 9.745282 9.770387 5.003152 7.565895 38 H 4.582885 11.781540 11.256808 6.902174 8.596966 39 H 2.675765 14.044679 13.147245 9.020503 9.924140 40 H 2.676336 13.172064 11.220226 8.442579 7.762308 41 H 4.595763 10.703297 8.914119 6.099730 5.950559 42 H 11.094197 5.195806 2.573368 4.785759 6.274563 43 H 11.401046 4.810924 3.530602 4.753467 7.328224 36 37 38 39 40 36 H 0.000000 37 H 5.552268 0.000000 38 H 6.591682 2.279605 0.000000 39 H 8.314737 4.705640 2.453695 0.000000 40 H 6.592446 6.321099 4.956647 4.303346 0.000000 41 H 4.196715 4.776398 4.296374 4.955386 2.475205 42 H 2.491536 7.490819 8.824346 10.690688 8.999832 43 H 3.228686 6.971523 8.520609 10.599989 9.614051 41 42 43 41 H 0.000000 42 H 6.659676 0.000000 43 H 7.239474 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259668 0.0643849 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9832305964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9490794330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000034 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2315 1640. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2446 2225. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001404 -0.000000446 0.000000030 2 9 -0.000000219 -0.000001600 0.000000036 3 9 -0.000000903 0.000001005 -0.000000034 4 8 0.000001200 0.000000446 -0.000000558 5 1 0.000001083 0.000001133 0.000000426 6 7 0.000000243 0.000002533 -0.000000158 7 7 0.000000636 0.000000791 0.000000280 8 7 0.000000302 0.000001669 -0.000000747 9 7 0.000000315 0.000000125 0.000000047 10 7 -0.000000999 -0.000001688 0.000000488 11 6 0.000000715 0.000001977 0.000000409 12 6 -0.000000390 0.000002142 -0.000000683 13 6 0.000000251 0.000001860 -0.000000337 14 6 0.000000360 0.000000624 0.000000361 15 6 -0.000000014 0.000000081 -0.000000237 16 6 -0.000000202 -0.000000287 -0.000000005 17 6 -0.000000600 -0.000001336 0.000000194 18 6 -0.000001472 -0.000000418 0.000000083 19 6 -0.000001828 0.000000397 0.000000019 20 6 -0.000000948 -0.000000340 0.000000647 21 6 0.000000014 0.000000972 -0.000000505 22 6 0.000000115 0.000000070 0.000000095 23 6 0.000000960 -0.000000903 -0.000000241 24 6 0.000000715 -0.000000619 0.000000044 25 6 0.000000106 -0.000000895 -0.000000115 26 6 0.000000678 -0.000001563 0.000000032 27 6 0.000000116 -0.000001789 0.000000268 28 6 -0.000000336 -0.000001215 0.000000106 29 6 -0.000000600 -0.000000673 0.000000046 30 6 -0.000000557 -0.000000581 0.000000124 31 6 -0.000000457 -0.000002215 -0.000000458 32 1 0.000000979 0.000001416 0.000000160 33 1 -0.000000760 0.000002124 0.000000153 34 1 0.000000694 -0.000000539 -0.000000063 35 1 -0.000001650 -0.000001598 0.000000120 36 1 -0.000000442 0.000000622 0.000000097 37 1 0.000001671 -0.000000936 -0.000000193 38 1 0.000001214 -0.000001061 -0.000000034 39 1 0.000000791 -0.000001724 -0.000000163 40 1 -0.000001347 -0.000001128 0.000000124 41 1 -0.000000870 -0.000000555 0.000000225 42 1 -0.000000374 0.000001895 0.000000013 43 1 0.000000405 0.000002230 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002533 RMS 0.000000912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000756 RMS 0.000000186 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 23 25 DE= -1.96D-11 DEPred=-5.23D-11 R= 3.74D-01 Trust test= 3.74D-01 RLast= 1.30D-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 1 1 1 0 Eigenvalues --- 0.00176 0.00229 0.00365 0.01018 0.01073 Eigenvalues --- 0.01255 0.01436 0.01508 0.01532 0.01801 Eigenvalues --- 0.01835 0.01884 0.01946 0.02015 0.02095 Eigenvalues --- 0.02101 0.02151 0.02157 0.02185 0.02197 Eigenvalues --- 0.02210 0.02216 0.02224 0.02237 0.02368 Eigenvalues --- 0.02414 0.02461 0.02492 0.02520 0.02643 Eigenvalues --- 0.02804 0.03188 0.04429 0.05228 0.05413 Eigenvalues --- 0.05535 0.05798 0.06590 0.06754 0.07213 Eigenvalues --- 0.07852 0.08049 0.09225 0.09952 0.12121 Eigenvalues --- 0.12961 0.15108 0.15811 0.15893 0.15964 Eigenvalues --- 0.15998 0.16001 0.16004 0.16089 0.16104 Eigenvalues --- 0.16540 0.17449 0.17894 0.19454 0.20840 Eigenvalues --- 0.21979 0.22101 0.22755 0.22934 0.23813 Eigenvalues --- 0.23987 0.24189 0.24230 0.24617 0.24963 Eigenvalues --- 0.25005 0.25013 0.25539 0.25922 0.26651 Eigenvalues --- 0.28284 0.30113 0.30574 0.31204 0.31759 Eigenvalues --- 0.32377 0.33212 0.34463 0.34752 0.34980 Eigenvalues --- 0.35047 0.35147 0.35234 0.35363 0.35417 Eigenvalues --- 0.35438 0.35460 0.35585 0.35723 0.35750 Eigenvalues --- 0.35946 0.35992 0.36596 0.40208 0.41077 Eigenvalues --- 0.41964 0.42543 0.43432 0.45815 0.46502 Eigenvalues --- 0.46684 0.47828 0.47940 0.48938 0.49428 Eigenvalues --- 0.50299 0.51130 0.51576 0.52309 0.53416 Eigenvalues --- 0.54364 0.56694 0.56737 0.58125 0.60721 Eigenvalues --- 0.64342 0.68044 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.58537611D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40018 0.59982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 -0.00000 0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 0.00000 -0.00000 2.53847 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50056 -0.00000 -0.00000 0.00000 0.00000 2.50056 R9 2.55984 -0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 0.00000 -0.00000 0.00000 0.00000 2.74565 R13 2.45984 0.00000 -0.00000 0.00000 0.00000 2.45984 R14 2.60227 0.00000 -0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 0.00000 -0.00000 2.05231 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98239 -0.00000 -0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 -0.00000 -0.00000 0.00000 0.00000 2.77201 R23 2.78936 -0.00000 -0.00000 0.00000 0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00001 -0.00000 0.00000 2.99857 R26 2.54563 -0.00000 -0.00000 0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 0.00000 0.00000 -0.00000 0.00000 2.55878 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 0.00000 -0.00000 0.00000 2.53090 R32 2.79179 0.00000 -0.00000 0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 0.00000 -0.00000 0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 0.00000 -0.00000 1.55426 A2 1.86632 -0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 0.00000 -0.00000 1.79427 A4 1.79375 -0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 -0.00000 0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12392 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 0.00000 -0.00000 2.14412 A15 1.92403 0.00000 0.00000 -0.00000 0.00000 1.92403 A16 1.89041 0.00000 0.00000 -0.00000 0.00000 1.89041 A17 1.90543 0.00000 -0.00000 0.00000 0.00000 1.90544 A18 1.96291 -0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00370 -0.00000 0.00000 -0.00000 0.00000 2.00370 A23 2.00859 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A24 2.11376 -0.00000 -0.00000 0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 -0.00000 0.00000 0.00000 2.02314 A27 2.16536 -0.00000 0.00000 -0.00000 0.00000 2.16536 A28 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07610 0.00000 -0.00000 0.00000 -0.00000 2.07610 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09764 0.00000 0.00000 -0.00000 0.00000 2.09764 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 -0.00000 0.00000 0.00000 2.08462 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 A39 2.16492 0.00000 -0.00000 0.00000 0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 0.00000 0.00000 2.11430 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 0.00000 -0.00000 0.00000 0.00000 2.10985 A43 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02661 -0.00000 0.00000 -0.00000 0.00000 2.02661 A46 2.12818 -0.00000 -0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94730 A49 1.99239 0.00000 0.00000 -0.00000 0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 -0.00000 0.00000 1.93171 A53 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 -0.00000 0.00000 0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 -0.00000 0.00000 -0.00000 0.00000 2.20769 A58 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 -0.00000 0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 0.00000 -0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00637 0.00000 0.00000 -0.00000 0.00000 0.00637 D2 3.13182 0.00000 0.00000 0.00000 0.00001 3.13182 D3 -0.00738 -0.00000 -0.00000 0.00000 -0.00000 -0.00739 D4 3.12310 -0.00000 -0.00000 0.00000 -0.00000 3.12310 D5 -0.84886 0.00000 0.00002 -0.00001 0.00001 -0.84885 D6 1.67852 -0.00000 0.00002 -0.00001 0.00000 1.67852 D7 2.90045 -0.00000 0.00002 -0.00001 0.00000 2.90046 D8 -0.00790 -0.00000 -0.00000 -0.00000 -0.00000 -0.00791 D9 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13287 D12 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D13 3.11767 -0.00000 -0.00000 -0.00000 -0.00000 3.11766 D14 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00551 D15 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11938 0.00000 0.00000 -0.00000 0.00000 -3.11938 D19 0.02051 0.00000 0.00000 -0.00000 0.00000 0.02052 D20 -0.84137 -0.00000 -0.00002 0.00001 -0.00001 -0.84137 D21 -2.99578 -0.00000 -0.00002 0.00001 -0.00001 -2.99578 D22 1.21453 -0.00000 -0.00002 0.00001 -0.00001 1.21453 D23 2.27156 -0.00000 -0.00002 0.00001 -0.00001 2.27155 D24 0.11715 -0.00000 -0.00002 0.00001 -0.00001 0.11714 D25 -1.95573 -0.00000 -0.00002 0.00001 -0.00001 -1.95574 D26 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D27 -3.12990 -0.00000 -0.00000 -0.00000 -0.00001 -3.12991 D28 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D29 -3.13476 -0.00000 -0.00000 0.00000 0.00000 -3.13476 D30 1.17822 -0.00000 -0.00001 0.00000 -0.00000 1.17822 D31 -1.30601 -0.00000 -0.00001 0.00000 -0.00000 -1.30601 D32 -2.61179 -0.00000 -0.00001 0.00000 -0.00000 -2.61179 D33 -2.99334 -0.00000 -0.00001 0.00000 -0.00000 -2.99334 D34 0.80561 0.00000 -0.00001 0.00000 -0.00000 0.80561 D35 -0.50017 0.00000 -0.00001 0.00000 -0.00000 -0.50017 D36 -0.89629 -0.00000 -0.00001 0.00000 -0.00000 -0.89630 D37 2.90266 -0.00000 -0.00001 0.00000 -0.00000 2.90265 D38 1.59688 -0.00000 -0.00001 0.00000 -0.00000 1.59687 D39 -0.03235 0.00000 0.00000 -0.00000 0.00000 -0.03235 D40 -2.58343 0.00000 -0.00001 0.00000 -0.00000 -2.58343 D41 2.44213 -0.00000 0.00000 -0.00000 0.00000 2.44213 D42 -0.10895 -0.00000 -0.00001 0.00000 -0.00001 -0.10895 D43 0.08145 -0.00000 -0.00001 0.00000 -0.00000 0.08144 D44 2.67880 -0.00000 -0.00000 0.00000 -0.00000 2.67880 D45 -2.40039 -0.00000 -0.00000 0.00000 -0.00000 -2.40039 D46 0.19697 -0.00000 -0.00000 -0.00000 -0.00000 0.19697 D47 -2.87261 0.00000 -0.00001 -0.00000 -0.00001 -2.87262 D48 0.28530 0.00000 -0.00001 0.00000 -0.00001 0.28529 D49 -0.25156 0.00000 0.00000 -0.00000 -0.00000 -0.25157 D50 2.90635 -0.00000 -0.00000 -0.00000 -0.00000 2.90635 D51 2.31319 0.00000 -0.00001 -0.00000 -0.00001 2.31318 D52 -0.81208 -0.00000 -0.00001 -0.00000 -0.00001 -0.81210 D53 0.01598 0.00000 0.00001 0.00001 0.00001 0.01599 D54 3.06220 -0.00000 0.00001 0.00000 0.00001 3.06221 D55 -2.55518 0.00000 -0.00000 0.00001 0.00001 -2.55517 D56 0.49104 -0.00000 -0.00000 0.00000 0.00000 0.49104 D57 1.16964 -0.00000 0.00000 0.00001 0.00001 1.16965 D58 -2.06733 -0.00000 0.00001 0.00000 0.00001 -2.06732 D59 -0.23755 -0.00000 -0.00000 0.00001 0.00000 -0.23755 D60 -2.57424 -0.00000 -0.00000 0.00000 0.00000 -2.57424 D61 2.28078 -0.00000 -0.00001 0.00001 -0.00000 2.28078 D62 -0.05591 -0.00000 -0.00001 0.00000 -0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02951 -0.00000 0.00000 -0.00000 0.00000 -0.02951 D66 2.91776 0.00000 0.00000 -0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 -0.00000 0.00000 0.00000 0.45756 D69 0.48154 -0.00000 -0.00000 0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 0.00000 -0.00000 -2.49325 D71 -0.24881 0.00000 0.00000 -0.00000 0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79693 -0.00000 0.00000 -0.00001 -0.00001 2.79693 D74 -0.24643 0.00000 0.00000 -0.00000 -0.00000 -0.24643 D75 -0.04909 -0.00000 -0.00001 -0.00001 -0.00002 -0.04910 D76 3.07548 -0.00000 -0.00001 -0.00000 -0.00001 3.07547 D77 1.28793 -0.00000 -0.00001 -0.00001 -0.00002 1.28791 D78 -1.87069 -0.00000 -0.00001 -0.00000 -0.00002 -1.87070 D79 -2.66718 -0.00000 -0.00002 -0.00000 -0.00002 -2.66719 D80 0.45739 -0.00000 -0.00001 0.00000 -0.00001 0.45738 D81 0.00724 0.00000 0.00000 -0.00000 0.00000 0.00725 D82 3.13870 0.00000 0.00000 -0.00000 0.00000 3.13870 D83 -3.12205 0.00000 0.00000 -0.00000 0.00000 -3.12205 D84 0.00941 -0.00000 0.00000 -0.00000 -0.00000 0.00941 D85 -2.95229 -0.00000 0.00000 -0.00001 -0.00001 -2.95230 D86 0.18993 -0.00000 -0.00000 -0.00001 -0.00001 0.18992 D87 0.19986 -0.00000 0.00000 -0.00001 -0.00001 0.19985 D88 -2.94110 -0.00000 -0.00000 -0.00001 -0.00001 -2.94111 D89 -3.13195 -0.00000 -0.00000 -0.00000 -0.00000 -3.13195 D90 0.02184 -0.00000 -0.00000 -0.00000 -0.00000 0.02184 D91 0.00902 0.00000 0.00000 -0.00000 0.00000 0.00902 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13394 0.00000 0.00000 -0.00000 0.00000 3.13395 D94 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D95 -0.00703 0.00000 0.00000 -0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 -0.00000 0.00000 -0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 0.00000 -0.00000 -3.14022 D99 3.12476 -0.00000 -0.00000 0.00000 0.00000 3.12476 D100 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D103 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D104 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00446 D105 0.00340 0.00000 0.00000 -0.00000 0.00000 0.00340 D106 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 -0.00000 0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D111 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.675299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730896 5.239270 7.315636 2 9 0 -1.079506 8.017146 3.887270 3 9 0 3.945490 9.708214 4.073019 4 8 0 3.113636 5.632032 4.849676 5 1 0 3.280712 5.418305 3.910022 6 7 0 5.201760 7.490033 0.926772 7 7 0 4.345765 6.050929 2.432677 8 7 0 4.955690 7.084385 3.061109 9 7 0 2.068355 7.504036 8.474333 10 7 0 -0.544853 9.412673 15.371643 11 6 0 4.517469 6.343115 1.155983 12 6 0 5.454997 7.929656 2.148884 13 6 0 4.961426 7.152092 4.512457 14 6 0 3.563684 6.915083 5.054685 15 6 0 2.451301 8.030375 4.957289 16 6 0 1.093640 7.559706 4.619646 17 6 0 0.155079 8.435602 4.211528 18 6 0 0.398122 9.854006 4.351106 19 6 0 1.687988 10.265516 4.332524 20 6 0 2.695077 9.394201 4.474969 21 6 0 3.121800 7.536303 6.307909 22 6 0 2.340470 6.870415 7.370307 23 6 0 1.069881 5.464099 8.881137 24 6 0 1.347562 6.719518 9.346850 25 6 0 0.942858 7.281658 10.650152 26 6 0 0.410273 6.470389 11.660086 27 6 0 0.023926 7.013289 12.874819 28 6 0 0.172558 8.387170 13.098203 29 6 0 0.710165 9.207580 12.100387 30 6 0 1.090900 8.653352 10.888395 31 6 0 -0.224095 8.954258 14.355519 32 1 0 4.136107 5.705680 0.371655 33 1 0 5.982331 8.833377 2.414656 34 1 0 0.856490 6.508535 4.717800 35 1 0 -0.441569 10.492616 4.620623 36 1 0 3.768456 8.308120 6.712439 37 1 0 0.512422 4.671890 9.358903 38 1 0 0.303491 5.402148 11.508239 39 1 0 -0.386126 6.377901 13.651357 40 1 0 0.825945 10.271089 12.275580 41 1 0 1.507584 9.282504 10.111162 42 1 0 5.362921 8.117106 4.807459 43 1 0 5.603922 6.360626 4.906138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231505 0.000000 3 F 5.948986 5.305167 0.000000 4 O 2.854328 4.919089 4.232072 0.000000 5 H 3.745956 5.076022 4.344170 0.978030 0.000000 6 N 7.611203 6.963957 4.049372 4.816805 4.108804 7 N 5.598180 5.951086 4.028234 2.745087 1.927979 8 N 5.648428 6.162481 2.988133 2.949824 2.510384 9 N 2.566247 5.586901 5.268168 4.211312 5.162656 10 N 9.353907 11.581199 12.161802 11.763910 12.726298 11 C 6.850167 6.448910 4.490005 4.014942 3.157464 12 C 6.913930 6.762350 3.023934 4.249156 3.759788 13 C 4.685405 6.134496 2.785497 2.416325 2.488724 14 C 3.358475 4.912903 2.985134 1.375061 1.905431 15 C 3.724386 3.689406 2.414471 2.490445 2.933871 16 C 3.613707 2.338417 3.612192 2.801646 3.142045 17 C 4.726015 1.343298 4.000742 4.125567 4.354833 18 C 5.644511 2.402620 3.561236 5.044566 5.308420 19 C 5.844993 3.593389 2.339710 4.875356 5.119642 20 C 5.124693 4.060683 1.350444 3.803882 4.058311 21 C 2.868186 4.872543 3.223413 2.398491 3.203284 22 C 1.742183 5.014258 4.636949 2.912896 3.868624 23 C 1.714142 6.006382 7.028487 4.523031 5.440758 24 C 2.542422 6.114042 6.595060 4.952395 5.915177 25 C 3.988903 7.097004 7.626444 6.409295 7.373398 26 C 4.704673 8.064030 8.974678 7.375141 8.331254 27 C 6.079918 9.110507 10.005646 8.709598 9.670481 28 C 6.765779 9.303003 9.870872 9.180355 10.143837 29 C 6.299462 8.489721 8.669291 8.434099 9.383410 30 C 4.982987 7.357389 7.463964 7.048827 7.997405 31 C 8.196529 10.544864 11.121317 10.608425 11.571302 32 H 7.363521 6.701123 5.454971 4.593859 3.651620 33 H 7.417001 7.259777 2.768435 4.940379 4.604083 34 H 3.020657 2.591094 4.493952 2.424945 2.778122 35 H 6.291291 2.659460 4.490149 6.026378 6.333164 36 H 3.732739 5.618629 2.993015 3.325677 4.054931 37 H 2.445718 6.607855 8.067904 5.293516 6.157179 38 H 4.431923 8.174966 9.332141 7.230922 8.160699 39 H 6.776402 9.924984 11.027168 9.501276 10.452757 40 H 7.123144 8.892399 8.793770 9.049775 9.977873 41 H 4.920627 6.857915 6.525624 6.602165 7.518653 42 H 5.269202 6.508580 2.253916 3.352112 3.524842 43 H 4.697175 6.960630 3.827640 2.595296 2.697688 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172154 6.618136 6.149455 0.000000 10 N 15.664431 14.235038 13.683060 7.618703 0.000000 11 C 1.355069 1.320910 2.090700 7.804111 15.399165 12 C 1.323237 2.200124 1.340128 7.187614 14.595852 13 C 3.609585 2.432506 1.452938 4.918352 12.383507 14 C 4.478117 2.869379 2.437352 3.778474 11.382340 15 C 4.909385 3.725703 3.280602 3.576770 10.924581 16 C 5.524384 4.199471 4.191705 3.976403 11.032841 17 C 6.095303 5.139341 5.118116 4.764447 11.224649 18 C 6.355263 5.807551 5.486922 5.031206 11.069608 19 C 5.625749 5.332536 4.734338 4.992498 11.294913 20 C 4.743313 4.251258 3.527693 4.467708 11.368157 21 C 5.769316 4.326875 3.756206 2.409187 9.955721 22 C 7.077433 5.391935 5.045230 1.301689 8.877473 23 C 9.189600 7.256612 7.183144 2.307333 7.766935 24 C 9.292268 7.565846 7.256876 1.377061 6.865308 25 C 10.617240 8.978940 8.586926 2.459753 5.389525 26 C 11.798392 10.040375 9.745779 3.737203 4.831661 27 C 13.030467 11.342079 10.983453 4.876966 3.509228 28 C 13.200055 11.688760 11.194590 5.074854 2.595162 29 C 12.164460 10.800308 10.209847 4.230249 3.509736 30 C 10.839115 9.426872 8.869310 2.846760 4.832367 31 C 14.557304 13.094545 12.565440 6.476636 1.159973 32 H 2.151206 2.100229 3.131406 8.553541 16.144746 33 H 2.151200 3.228109 2.128583 7.335260 14.519753 34 H 5.849497 4.195979 4.458662 4.070772 11.131134 35 H 7.382899 6.887253 6.571036 5.484744 10.805618 36 H 6.016442 4.872839 4.029797 2.577045 9.736862 37 H 10.051500 8.035476 8.076197 3.350290 7.729547 38 H 11.845664 9.956241 9.789120 4.091120 5.632928 39 H 13.941893 12.180168 11.882233 5.839027 3.492051 40 H 12.477078 11.273049 10.588500 4.863090 3.493075 41 H 10.060462 8.800993 8.150116 2.481254 5.648195 42 H 3.934326 3.308063 2.069320 4.967493 12.173014 43 H 4.156038 2.792290 2.085225 5.151663 12.515958 11 12 13 14 15 11 C 0.000000 12 C 2.093304 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054224 3.612492 1.517850 0.000000 15 C 4.643901 4.113328 2.696290 1.578213 0.000000 16 C 5.019926 5.026227 3.890682 2.589577 1.476068 17 C 5.722351 5.709607 4.983867 3.826419 2.448062 18 C 6.285235 5.841651 5.305668 4.376422 2.812229 19 C 5.786329 4.941142 4.521193 3.907064 2.443119 20 C 4.862706 3.895218 3.188228 2.690089 1.466997 21 C 5.469363 4.784978 2.599132 1.466883 1.586773 22 C 6.605695 6.171347 3.887938 2.619228 2.679636 23 C 8.505089 8.404251 6.089236 4.792300 4.887809 24 C 8.790921 8.375331 6.051321 4.834472 4.712200 25 C 10.188128 9.646287 7.337368 6.189698 5.936722 26 C 11.279249 10.864698 8.500959 7.333013 7.178220 27 C 12.568698 12.057443 9.712222 8.584522 8.343494 28 C 12.871403 12.165568 9.908264 8.852398 8.461351 29 C 11.936528 11.098601 8.937278 7.939775 7.445886 30 C 10.573477 9.795311 7.608373 6.570267 6.116928 31 C 14.266333 13.501993 11.270461 10.247489 9.815194 32 H 1.080245 3.137528 4.463127 4.870430 5.410251 33 H 3.151425 1.079549 2.875715 4.061953 4.424699 34 H 5.110448 5.455748 4.160148 2.758201 2.217381 35 H 7.335812 6.888233 6.353201 5.387876 3.813748 36 H 5.941084 4.879927 2.756719 2.175002 2.211920 37 H 9.280156 9.328797 7.030865 5.733097 5.866249 38 H 11.216606 10.978335 8.584849 7.386893 7.378050 39 H 13.423145 12.993596 10.616740 9.475882 9.293465 40 H 12.357256 11.378067 9.332546 8.420173 7.824319 41 H 9.894172 8.989445 6.914707 5.949806 5.387099 42 H 4.146699 2.666765 1.086037 2.177897 2.916762 43 H 3.904402 3.175922 1.092796 2.119448 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785156 2.390195 1.354046 0.000000 20 C 2.439447 2.727618 2.345797 1.339294 0.000000 21 C 2.638979 3.742324 4.076670 3.661497 2.644531 22 C 3.097716 4.147726 4.667987 4.602235 3.857230 23 C 4.748941 5.609986 6.343794 6.642706 6.123829 24 C 4.807998 5.544230 5.973600 6.150890 5.718824 25 C 6.038795 6.588479 6.825810 7.026453 6.757662 26 C 7.156913 7.707672 8.054204 8.350372 8.086712 27 C 8.342106 8.780250 8.992406 9.290688 9.130239 28 C 8.568490 8.886824 8.872102 9.091855 9.040872 29 C 7.669683 7.945953 7.782455 7.900321 7.881733 30 C 6.363433 6.745645 6.682638 6.777539 6.652388 31 C 9.923126 10.164317 10.064044 10.287657 10.312147 32 H 5.544316 6.168118 6.856907 6.517198 5.702538 33 H 5.512124 6.110960 5.997909 4.916363 3.919879 34 H 1.082051 2.112316 3.396578 3.867135 3.430224 35 H 3.310413 2.180517 1.088827 2.160923 3.326601 36 H 3.477721 4.396283 4.395999 3.718029 2.708872 37 H 5.580130 6.386603 7.207317 7.611510 7.135616 38 H 7.261688 7.903535 8.429267 8.778386 8.433449 39 H 9.228119 9.676643 9.959569 10.308062 10.138934 40 H 8.126290 8.297470 7.946967 7.989699 8.069208 41 H 5.770280 6.111644 5.893705 5.864428 5.761014 42 H 4.309608 5.251494 5.279612 4.283265 2.976393 43 H 4.675736 5.871788 6.293815 5.559832 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217060 1.367506 0.000000 25 C 4.864947 3.588847 2.539502 1.475935 0.000000 26 C 6.093797 4.721004 3.028244 2.508314 1.400633 27 C 7.279744 5.973812 4.409480 3.779534 2.421900 28 C 7.451852 6.309451 5.208952 4.270169 2.794364 29 C 6.493224 5.522127 4.950416 3.765461 2.422086 30 C 5.133537 4.137297 3.768403 2.486353 1.400079 31 C 8.830042 7.727391 6.620004 5.705343 4.229553 32 H 6.294371 7.318610 9.048280 9.452934 10.877869 33 H 5.002245 6.455606 8.792017 8.602604 9.778932 34 H 2.952352 3.060874 4.297645 4.659803 5.983141 35 H 4.927912 5.331121 6.761838 6.306701 6.970087 36 H 1.085131 2.130477 4.480403 3.914653 4.954111 37 H 4.931763 3.482784 1.080100 2.211422 2.943381 38 H 6.288157 4.840204 2.737309 2.738093 2.162790 39 H 8.220321 6.865019 5.070502 4.653081 3.404440 40 H 6.954359 6.157927 5.889729 4.632839 3.404759 41 H 4.485492 3.744884 4.035439 2.679306 2.147746 42 H 2.758859 4.154232 6.485637 6.219520 7.373737 43 H 3.083522 4.120938 6.096056 6.161601 7.454362 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788550 2.426021 1.399189 0.000000 30 C 2.413315 2.788211 2.407791 1.386020 0.000000 31 C 3.719864 2.453844 1.435189 2.454105 3.720310 32 H 11.911981 13.226828 13.596511 12.710765 11.338601 33 H 11.050318 12.174987 12.169254 11.034000 9.785845 34 H 6.956716 8.214919 8.615577 7.861860 6.536928 35 H 8.152177 8.969624 8.756679 7.676242 6.709420 36 H 6.255706 7.326187 7.329032 6.260364 4.972635 37 H 2.922410 4.252346 5.282156 5.303520 4.304187 38 H 1.084250 2.131072 3.384594 3.872639 3.402138 39 H 2.146617 1.083916 2.157607 3.407997 3.872111 40 H 3.872588 3.408164 2.157029 1.084043 2.147453 41 H 3.392824 3.871483 3.392099 2.144414 1.083305 42 H 8.613878 9.736815 9.785154 8.719179 7.450873 43 H 8.520672 9.749984 10.035762 9.154847 7.836540 31 32 33 34 35 31 C 0.000000 32 H 15.003768 0.000000 33 H 13.458029 4.167118 0.000000 34 H 10.001742 5.503585 6.081415 0.000000 35 H 9.858096 7.869155 6.991842 4.191337 0.000000 36 H 8.647232 6.863920 4.862929 3.961899 5.183824 37 H 6.621730 9.745277 9.770386 5.003147 7.565861 38 H 4.582885 11.781536 11.256812 6.902171 8.596932 39 H 2.675765 14.044677 13.147246 9.020510 9.924118 40 H 2.676336 13.172075 11.220212 8.442617 7.762348 41 H 4.595762 10.703307 8.914105 6.099769 5.950596 42 H 11.094189 5.195806 2.573367 4.785756 6.274556 43 H 11.401031 4.810922 3.530605 4.753468 7.328221 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591688 2.279601 0.000000 39 H 8.314739 4.705638 2.453695 0.000000 40 H 6.592431 6.321102 4.956647 4.303347 0.000000 41 H 4.196699 4.776401 4.296374 4.955386 2.475205 42 H 2.491537 7.490827 8.824357 10.690693 8.999813 43 H 3.228683 6.971536 8.520621 10.599992 9.614024 41 42 43 41 H 0.000000 42 H 6.659657 0.000000 43 H 7.239449 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259666 0.0643848 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9832071296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9490559682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000003 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1997. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2278 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1997. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3240 240. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001513 -0.000000294 -0.000000009 2 9 -0.000000135 -0.000001570 0.000000123 3 9 -0.000001055 0.000001252 0.000000094 4 8 0.000001193 0.000000553 -0.000000189 5 1 0.000001071 0.000000823 -0.000000066 6 7 0.000000115 0.000002169 0.000000109 7 7 0.000000227 0.000001204 0.000000186 8 7 0.000000480 0.000001596 -0.000000110 9 7 0.000000104 -0.000000035 -0.000000190 10 7 -0.000000991 -0.000001852 0.000000380 11 6 0.000001021 0.000002071 0.000000028 12 6 -0.000000426 0.000001980 -0.000000869 13 6 0.000000316 0.000001734 -0.000000129 14 6 0.000000371 0.000000512 0.000000213 15 6 -0.000000188 0.000000407 0.000000357 16 6 -0.000000205 -0.000000460 -0.000000065 17 6 -0.000000627 -0.000001260 -0.000000016 18 6 -0.000001138 -0.000000486 0.000000133 19 6 -0.000001608 -0.000000277 0.000000175 20 6 -0.000001294 0.000000333 -0.000000015 21 6 0.000000008 0.000000901 -0.000000483 22 6 0.000000177 0.000000082 0.000000044 23 6 0.000001118 -0.000000779 -0.000000126 24 6 0.000000581 -0.000000645 0.000000006 25 6 0.000000251 -0.000000908 -0.000000043 26 6 0.000000659 -0.000001325 0.000000073 27 6 0.000000391 -0.000001411 0.000000116 28 6 -0.000000416 -0.000001276 0.000000295 29 6 -0.000000888 -0.000001080 0.000000185 30 6 -0.000000543 -0.000000647 0.000000146 31 6 -0.000000436 -0.000002004 -0.000000575 32 1 0.000000917 0.000001461 0.000000036 33 1 -0.000000730 0.000002208 0.000000075 34 1 0.000000599 -0.000000626 -0.000000000 35 1 -0.000001716 -0.000001438 0.000000125 36 1 -0.000000424 0.000000774 0.000000119 37 1 0.000001688 -0.000001035 -0.000000104 38 1 0.000001306 -0.000001237 -0.000000067 39 1 0.000000828 -0.000001755 -0.000000082 40 1 -0.000001440 -0.000001067 0.000000108 41 1 -0.000000914 -0.000000538 0.000000100 42 1 -0.000000334 0.000001896 0.000000002 43 1 0.000000575 0.000002046 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002208 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000120 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -3.73D-11 DEPred=-4.68D-11 R= 7.98D-01 Trust test= 7.98D-01 RLast= 6.69D-05 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 1 1 1 0 Eigenvalues --- 0.00171 0.00202 0.00677 0.01049 0.01113 Eigenvalues --- 0.01256 0.01364 0.01517 0.01590 0.01792 Eigenvalues --- 0.01839 0.01884 0.01905 0.02011 0.02093 Eigenvalues --- 0.02101 0.02150 0.02158 0.02179 0.02187 Eigenvalues --- 0.02201 0.02211 0.02223 0.02239 0.02349 Eigenvalues --- 0.02424 0.02454 0.02514 0.02559 0.02606 Eigenvalues --- 0.02829 0.03191 0.03984 0.04662 0.05384 Eigenvalues --- 0.05470 0.05756 0.06576 0.06640 0.07168 Eigenvalues --- 0.07821 0.08010 0.09192 0.09862 0.12120 Eigenvalues --- 0.12993 0.15140 0.15837 0.15862 0.15963 Eigenvalues --- 0.15982 0.15999 0.16003 0.16008 0.16104 Eigenvalues --- 0.16573 0.17449 0.17678 0.20174 0.20893 Eigenvalues --- 0.21854 0.22075 0.22770 0.22933 0.23851 Eigenvalues --- 0.24035 0.24189 0.24228 0.24459 0.24986 Eigenvalues --- 0.25001 0.25023 0.25597 0.25901 0.26594 Eigenvalues --- 0.28736 0.29894 0.30457 0.31214 0.32076 Eigenvalues --- 0.33045 0.33404 0.34447 0.34771 0.34995 Eigenvalues --- 0.35029 0.35148 0.35241 0.35371 0.35407 Eigenvalues --- 0.35426 0.35454 0.35581 0.35744 0.35842 Eigenvalues --- 0.35945 0.36006 0.37238 0.39498 0.40627 Eigenvalues --- 0.42030 0.42551 0.43718 0.45813 0.46083 Eigenvalues --- 0.46664 0.47807 0.47993 0.48492 0.49483 Eigenvalues --- 0.50030 0.50963 0.51238 0.52250 0.53411 Eigenvalues --- 0.54542 0.56750 0.56817 0.57911 0.60752 Eigenvalues --- 0.64311 0.68429 1.28510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.78323095D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46795 0.53205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 0.00000 -0.00000 2.56071 R8 2.50056 -0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 0.00000 0.00000 -0.00000 0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74565 0.00000 -0.00000 0.00000 0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 0.00000 -0.00000 2.45984 R14 2.60227 0.00000 -0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 -0.00000 0.00000 0.00000 2.86832 R19 2.05231 0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 0.00000 0.00000 -0.00000 0.00000 2.98239 R22 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99857 -0.00000 -0.00000 0.00000 0.00000 2.99857 R26 2.54563 -0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 0.00000 0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 0.00000 0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79180 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 -0.00000 0.00000 0.00000 2.27719 A8 1.94927 -0.00000 0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 -0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 -0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 0.00000 -0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 -0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 0.00000 0.00000 0.00000 1.96292 A19 1.87510 -0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 -0.00000 -0.00000 -0.00000 -0.00000 1.97559 A22 2.00370 0.00000 -0.00000 -0.00000 -0.00000 2.00370 A23 2.00859 0.00000 0.00000 -0.00000 0.00000 2.00859 A24 2.11375 0.00000 0.00000 -0.00000 0.00000 2.11375 A25 2.11353 0.00000 -0.00000 0.00000 0.00000 2.11353 A26 2.02314 -0.00000 -0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 0.00000 -0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09764 -0.00000 -0.00000 0.00000 0.00000 2.09764 A32 2.08358 -0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10706 0.00000 -0.00000 0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 -0.00000 0.00000 0.00000 2.08462 A37 2.04536 -0.00000 0.00000 0.00000 0.00000 2.04537 A38 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 0.00000 -0.00000 0.00000 -0.00000 2.16492 A40 2.11430 0.00000 -0.00000 -0.00000 -0.00000 2.11430 A41 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02661 0.00000 -0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 0.00000 -0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 -0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A49 1.99239 0.00000 -0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A52 1.93171 -0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A54 2.24914 0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 -0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 0.00000 2.10265 A63 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 -0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 0.00000 0.00000 -0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 0.00000 -0.00000 2.10774 A74 2.08011 0.00000 -0.00000 0.00000 0.00000 2.08011 A75 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00637 -0.00000 -0.00000 0.00000 0.00000 0.00638 D2 3.13182 -0.00000 -0.00000 0.00000 -0.00000 3.13182 D3 -0.00739 -0.00000 0.00000 -0.00000 -0.00000 -0.00739 D4 3.12310 0.00000 0.00000 0.00000 0.00000 3.12310 D5 -0.84885 -0.00000 -0.00000 -0.00000 -0.00000 -0.84886 D6 1.67852 -0.00000 -0.00000 -0.00000 -0.00000 1.67852 D7 2.90046 -0.00000 -0.00000 -0.00000 -0.00001 2.90045 D8 -0.00791 -0.00000 0.00000 -0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11766 -0.00000 0.00000 -0.00000 -0.00000 3.11766 D14 0.00551 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 -0.00000 0.00000 0.00000 -3.11938 D19 0.02052 0.00000 -0.00000 0.00000 0.00000 0.02052 D20 -0.84137 0.00000 0.00000 0.00001 0.00001 -0.84136 D21 -2.99578 0.00000 0.00000 0.00000 0.00001 -2.99577 D22 1.21453 0.00000 0.00000 0.00000 0.00001 1.21454 D23 2.27155 0.00000 0.00000 0.00000 0.00001 2.27155 D24 0.11714 0.00000 0.00000 0.00000 0.00001 0.11714 D25 -1.95574 0.00000 0.00000 0.00000 0.00000 -1.95573 D26 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D29 -3.13476 -0.00000 -0.00000 -0.00000 -0.00000 -3.13476 D30 1.17822 -0.00000 0.00000 0.00000 0.00000 1.17822 D31 -1.30601 0.00000 0.00000 0.00001 0.00001 -1.30601 D32 -2.61179 -0.00000 0.00000 0.00000 0.00001 -2.61179 D33 -2.99334 0.00000 0.00000 0.00000 0.00001 -2.99334 D34 0.80561 0.00000 0.00000 0.00001 0.00001 0.80562 D35 -0.50017 0.00000 0.00000 0.00001 0.00001 -0.50016 D36 -0.89630 0.00000 0.00000 0.00000 0.00001 -0.89629 D37 2.90265 0.00000 0.00000 0.00001 0.00001 2.90266 D38 1.59687 0.00000 0.00000 0.00000 0.00001 1.59688 D39 -0.03235 -0.00000 -0.00000 -0.00000 -0.00000 -0.03235 D40 -2.58343 -0.00000 0.00000 -0.00000 0.00000 -2.58343 D41 2.44213 -0.00000 -0.00000 -0.00000 -0.00000 2.44213 D42 -0.10895 -0.00000 0.00000 -0.00000 -0.00000 -0.10895 D43 0.08144 0.00000 0.00000 0.00000 0.00000 0.08145 D44 2.67880 -0.00000 0.00000 -0.00000 0.00000 2.67880 D45 -2.40039 0.00000 0.00000 -0.00000 0.00000 -2.40039 D46 0.19697 0.00000 0.00000 -0.00000 -0.00000 0.19697 D47 -2.87262 0.00000 0.00000 0.00000 0.00001 -2.87261 D48 0.28529 -0.00000 0.00001 0.00000 0.00001 0.28530 D49 -0.25157 0.00000 0.00000 0.00000 0.00001 -0.25156 D50 2.90635 0.00000 0.00000 0.00000 0.00000 2.90635 D51 2.31318 0.00000 0.00001 0.00001 0.00001 2.31319 D52 -0.81210 0.00000 0.00001 0.00000 0.00001 -0.81209 D53 0.01599 -0.00000 -0.00001 -0.00000 -0.00001 0.01598 D54 3.06221 -0.00000 -0.00001 -0.00000 -0.00001 3.06220 D55 -2.55517 -0.00000 -0.00000 -0.00000 -0.00001 -2.55518 D56 0.49104 0.00000 -0.00000 -0.00001 -0.00001 0.49103 D57 1.16965 -0.00000 -0.00001 -0.00001 -0.00001 1.16964 D58 -2.06732 -0.00000 -0.00000 -0.00001 -0.00001 -2.06733 D59 -0.23755 0.00000 -0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57424 0.00000 -0.00000 -0.00000 -0.00000 -2.57424 D61 2.28078 0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 0.00000 0.00000 -0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 0.00000 -0.00000 -0.00000 3.12858 D64 -0.20734 -0.00000 -0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02951 0.00000 -0.00000 -0.00000 -0.00000 -0.02951 D66 2.91776 0.00000 -0.00000 0.00000 -0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 -0.00000 -0.00000 -2.85083 D68 0.45756 -0.00000 -0.00000 -0.00000 -0.00000 0.45756 D69 0.48154 -0.00000 0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 0.00000 -0.00000 -0.00000 -2.49325 D71 -0.24881 0.00000 -0.00000 0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00000 0.00000 0.00000 2.71496 D73 2.79693 -0.00000 0.00000 0.00000 0.00000 2.79693 D74 -0.24643 -0.00000 0.00000 0.00000 0.00000 -0.24643 D75 -0.04910 0.00000 0.00001 -0.00001 0.00000 -0.04910 D76 3.07547 -0.00000 0.00001 -0.00001 -0.00000 3.07546 D77 1.28791 0.00000 0.00001 -0.00001 0.00000 1.28791 D78 -1.87070 -0.00000 0.00001 -0.00001 -0.00000 -1.87071 D79 -2.66719 0.00000 0.00001 -0.00001 0.00000 -2.66719 D80 0.45738 0.00000 0.00001 -0.00001 -0.00000 0.45738 D81 0.00725 0.00000 -0.00000 0.00000 0.00000 0.00725 D82 3.13870 0.00000 -0.00000 0.00000 0.00000 3.13871 D83 -3.12205 -0.00000 -0.00000 -0.00000 -0.00000 -3.12205 D84 0.00941 0.00000 0.00000 -0.00000 -0.00000 0.00941 D85 -2.95230 0.00000 0.00001 -0.00001 -0.00001 -2.95231 D86 0.18992 0.00000 0.00001 -0.00002 -0.00001 0.18991 D87 0.19985 0.00000 0.00001 -0.00001 -0.00001 0.19984 D88 -2.94111 0.00000 0.00001 -0.00002 -0.00001 -2.94112 D89 -3.13195 -0.00000 0.00000 -0.00000 -0.00000 -3.13195 D90 0.02184 0.00000 0.00000 -0.00000 -0.00000 0.02184 D91 0.00902 -0.00000 -0.00000 0.00000 0.00000 0.00902 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D94 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 0.00000 0.00000 -0.00703 D96 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D98 -3.14022 0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 -0.00000 -0.00000 -0.00000 3.12476 D100 -0.01062 -0.00000 -0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 0.00000 0.00000 -3.13986 D103 3.13396 -0.00000 -0.00000 0.00000 -0.00000 3.13396 D104 -0.00446 -0.00000 -0.00000 0.00000 -0.00000 -0.00446 D105 0.00340 -0.00000 -0.00000 0.00000 0.00000 0.00340 D106 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.579429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730896 5.239272 7.315640 2 9 0 -1.079500 8.017133 3.887240 3 9 0 3.945493 9.708214 4.073030 4 8 0 3.113635 5.632032 4.849681 5 1 0 3.280710 5.418306 3.910028 6 7 0 5.201761 7.490040 0.926777 7 7 0 4.345752 6.050940 2.432679 8 7 0 4.955688 7.084388 3.061114 9 7 0 2.068350 7.504040 8.474334 10 7 0 -0.544842 9.412665 15.371654 11 6 0 4.517459 6.343129 1.155986 12 6 0 5.455003 7.929656 2.148890 13 6 0 4.961426 7.152091 4.512462 14 6 0 3.563683 6.915084 5.054689 15 6 0 2.451299 8.030375 4.957287 16 6 0 1.093641 7.559702 4.619639 17 6 0 0.155082 8.435594 4.211505 18 6 0 0.398121 9.853998 4.351074 19 6 0 1.687987 10.265512 4.332502 20 6 0 2.695075 9.394199 4.474964 21 6 0 3.121795 7.536307 6.307910 22 6 0 2.340464 6.870419 7.370309 23 6 0 1.069881 5.464100 8.881140 24 6 0 1.347559 6.719521 9.346852 25 6 0 0.942857 7.281660 10.650155 26 6 0 0.410269 6.470390 11.660088 27 6 0 0.023925 7.013288 12.874822 28 6 0 0.172563 8.387167 13.098210 29 6 0 0.710174 9.207578 12.100397 30 6 0 1.090906 8.653352 10.888402 31 6 0 -0.224086 8.954254 14.355528 32 1 0 4.136089 5.705699 0.371658 33 1 0 5.982347 8.833371 2.414664 34 1 0 0.856490 6.508532 4.717801 35 1 0 -0.441574 10.492609 4.620574 36 1 0 3.768450 8.308125 6.712440 37 1 0 0.512425 4.671890 9.358908 38 1 0 0.303482 5.402150 11.508238 39 1 0 -0.386131 6.377900 13.651358 40 1 0 0.825960 10.271086 12.275593 41 1 0 1.507594 9.282505 10.111171 42 1 0 5.362924 8.117103 4.807466 43 1 0 5.603918 6.360622 4.906141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231517 0.000000 3 F 5.948983 5.305170 0.000000 4 O 2.854326 4.919083 4.232071 0.000000 5 H 3.745954 5.076008 4.344170 0.978030 0.000000 6 N 7.611204 6.963936 4.049372 4.816808 4.108808 7 N 5.598177 5.951052 4.028226 2.745086 1.927978 8 N 5.648427 6.162466 2.988131 2.949826 2.510386 9 N 2.566247 5.586918 5.268161 4.211311 5.162654 10 N 9.353906 11.581241 12.161799 11.763908 12.726297 11 C 6.850165 6.448874 4.489999 4.014943 3.157466 12 C 6.913931 6.762340 3.023938 4.249159 3.759792 13 C 4.685403 6.134491 2.785495 2.416325 2.488723 14 C 3.358474 4.912901 2.985131 1.375061 1.905431 15 C 3.724387 3.689406 2.414471 2.490445 2.933868 16 C 3.613711 2.338417 3.612194 2.801643 3.142037 17 C 4.726026 1.343298 4.000744 4.125562 4.354821 18 C 5.644523 2.402620 3.561237 5.044564 5.308409 19 C 5.845001 3.593390 2.339710 4.875355 5.119635 20 C 5.124695 4.060683 1.350445 3.803881 4.058307 21 C 2.868186 4.872547 3.223406 2.398491 3.203283 22 C 1.742183 5.014267 4.636943 2.912895 3.868622 23 C 1.714142 6.006401 7.028482 4.523029 5.440756 24 C 2.542422 6.114064 6.595054 4.952394 5.915175 25 C 3.988903 7.097033 7.626438 6.409294 7.373396 26 C 4.704672 8.064056 8.974673 7.375139 8.331251 27 C 6.079917 9.110537 10.005641 8.709596 9.670478 28 C 6.765779 9.303040 9.870867 9.180354 10.143836 29 C 6.299462 8.489761 8.669287 8.434099 9.383410 30 C 4.982988 7.357426 7.463960 7.048827 7.997405 31 C 8.196528 10.544903 11.121313 10.608424 11.571300 32 H 7.363518 6.701076 5.454962 4.593859 3.651621 33 H 7.417003 7.259780 2.768448 4.940383 4.604087 34 H 3.020658 2.591094 4.493955 2.424943 2.778117 35 H 6.291309 2.659457 4.490149 6.026377 6.333154 36 H 3.732738 5.618634 2.993005 3.325676 4.054930 37 H 2.445718 6.607876 8.067900 5.293514 6.157177 38 H 4.431921 8.174986 9.332135 7.230919 8.160695 39 H 6.776401 9.925012 11.027163 9.501273 10.452754 40 H 7.123145 8.892443 8.793767 9.049775 9.977873 41 H 4.920629 6.857955 6.525621 6.602166 7.518654 42 H 5.269200 6.508581 2.253917 3.352112 3.524842 43 H 4.697170 6.960622 3.827638 2.595292 2.697684 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172153 6.618131 6.149454 0.000000 10 N 15.664431 14.235033 13.683059 7.618703 0.000000 11 C 1.355069 1.320910 2.090699 7.804106 15.399161 12 C 1.323237 2.200124 1.340129 7.187615 14.595853 13 C 3.609586 2.432506 1.452938 4.918352 12.383506 14 C 4.478117 2.869375 2.437352 3.778474 11.382339 15 C 4.909381 3.725689 3.280599 3.576772 10.924587 16 C 5.524376 4.199450 4.191698 3.976409 11.032856 17 C 6.095284 5.139310 5.118103 4.764462 11.224681 18 C 6.355239 5.807519 5.486907 5.031227 11.069649 19 C 5.625729 5.332510 4.734327 4.992512 11.294943 20 C 4.743304 4.251240 3.527687 4.467711 11.368168 21 C 5.769315 4.326869 3.756206 2.409187 9.955722 22 C 7.077432 5.391930 5.045229 1.301689 8.877473 23 C 9.189601 7.256608 7.183143 2.307333 7.766934 24 C 9.292268 7.565841 7.256875 1.377061 6.865307 25 C 10.617240 8.978936 8.586925 2.459753 5.389525 26 C 11.798392 10.040370 9.745778 3.737204 4.831660 27 C 13.030466 11.342074 10.983452 4.876967 3.509227 28 C 13.200055 11.688755 11.194589 5.074854 2.595162 29 C 12.164459 10.800303 10.209846 4.230249 3.509736 30 C 10.839115 9.426867 8.869309 2.846760 4.832367 31 C 14.557303 13.094540 12.565439 6.476636 1.159973 32 H 2.151206 2.100229 3.131406 8.553534 16.144739 33 H 2.151200 3.228109 2.128583 7.335264 14.519757 34 H 5.849496 4.195965 4.458660 4.070772 11.131141 35 H 7.382872 6.887220 6.571022 5.484772 10.805677 36 H 6.016439 4.872834 4.029795 2.577045 9.736862 37 H 10.051501 8.035473 8.076196 3.350291 7.729545 38 H 11.845663 9.956237 9.789120 4.091121 5.632927 39 H 13.941892 12.180163 11.882232 5.839028 3.492049 40 H 12.477078 11.273044 10.588499 4.863090 3.493076 41 H 10.060462 8.800988 8.150116 2.481253 5.648195 42 H 3.934327 3.308063 2.069320 4.967493 12.173013 43 H 4.156038 2.792293 2.085225 5.151665 12.515957 11 12 13 14 15 11 C 0.000000 12 C 2.093304 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054221 3.612495 1.517850 0.000000 15 C 4.643890 4.113330 2.696292 1.578214 0.000000 16 C 5.019907 5.026226 3.890680 2.589577 1.476067 17 C 5.722320 5.709599 4.983863 3.826417 2.448062 18 C 6.285199 5.841640 5.305666 4.376422 2.812230 19 C 5.786300 4.941133 4.521192 3.907066 2.443121 20 C 4.862688 3.895217 3.188228 2.690088 1.466997 21 C 5.469358 4.784979 2.599133 1.466883 1.586773 22 C 6.605691 6.171349 3.887938 2.619227 2.679637 23 C 8.505086 8.404252 6.089235 4.792299 4.887812 24 C 8.790917 8.375332 6.051320 4.834471 4.712203 25 C 10.188124 9.646288 7.337368 6.189697 5.936726 26 C 11.279245 10.864699 8.500959 7.333012 7.178223 27 C 12.568694 12.057444 9.712221 8.584521 8.343498 28 C 12.871399 12.165569 9.908263 8.852398 8.461356 29 C 11.936524 11.098602 8.937277 7.939776 7.445894 30 C 10.573473 9.795313 7.608372 6.570268 6.116935 31 C 14.266328 13.501994 11.270460 10.247488 9.815200 32 H 1.080245 3.137527 4.463126 4.870425 5.410235 33 H 3.151424 1.079549 2.875715 4.061957 4.424707 34 H 5.110438 5.455751 4.160147 2.758200 2.217380 35 H 7.335773 6.888220 6.353201 5.387878 3.813750 36 H 5.941078 4.879927 2.756721 2.175002 2.211921 37 H 9.280154 9.328798 7.030863 5.733096 5.866252 38 H 11.216602 10.978336 8.584848 7.386892 7.378051 39 H 13.423142 12.993597 10.616739 9.475881 9.293468 40 H 12.357252 11.378068 9.332545 8.420174 7.824328 41 H 9.894168 8.989447 6.914706 5.949806 5.387107 42 H 4.146698 2.666766 1.086037 2.177898 2.916767 43 H 3.904403 3.175921 1.092796 2.119447 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785158 2.390196 1.354046 0.000000 20 C 2.439447 2.727618 2.345796 1.339294 0.000000 21 C 2.638980 3.742328 4.076678 3.661503 2.644531 22 C 3.097719 4.147735 4.668000 4.602244 3.857232 23 C 4.748947 5.610002 6.343813 6.642719 6.123832 24 C 4.808006 5.544249 5.973624 6.150906 5.718828 25 C 6.038806 6.588503 6.825840 7.026474 6.757668 26 C 7.156921 7.707693 8.054231 8.350391 8.086717 27 C 8.342116 8.780274 8.992438 9.290710 9.130246 28 C 8.568503 8.886853 8.872139 9.091881 9.040881 29 C 7.669699 7.945986 7.782496 7.900350 7.881743 30 C 6.363448 6.745676 6.682677 6.777565 6.652398 31 C 9.923140 10.164348 10.064084 10.287685 10.312157 32 H 5.544291 6.168077 6.856861 6.517162 5.702516 33 H 5.512131 6.110964 5.997911 4.916367 3.919888 34 H 1.082051 2.112316 3.396578 3.867137 3.430225 35 H 3.310413 2.180516 1.088827 2.160923 3.326601 36 H 3.477723 4.396289 4.396009 3.718037 2.708872 37 H 5.580138 6.386620 7.207338 7.611524 7.135620 38 H 7.261692 7.903551 8.429289 8.778401 8.433452 39 H 9.228127 9.676665 9.959599 10.308083 10.138940 40 H 8.126308 8.297507 7.947013 7.989731 8.069221 41 H 5.770297 6.111678 5.893747 5.864457 5.761025 42 H 4.309611 5.251497 5.279618 4.283272 2.976399 43 H 4.675733 5.871784 6.293814 5.559833 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217060 1.367506 0.000000 25 C 4.864947 3.588847 2.539502 1.475935 0.000000 26 C 6.093797 4.721005 3.028243 2.508314 1.400633 27 C 7.279745 5.973812 4.409478 3.779534 2.421900 28 C 7.451852 6.309451 5.208951 4.270169 2.794364 29 C 6.493225 5.522127 4.950417 3.765461 2.422086 30 C 5.133538 4.137298 3.768404 2.486353 1.400079 31 C 8.830042 7.727391 6.620003 5.705342 4.229552 32 H 6.294363 7.318604 9.048276 9.452928 10.877863 33 H 5.002249 6.455610 8.792020 8.602607 9.778936 34 H 2.952351 3.060872 4.297647 4.659805 5.983145 35 H 4.927923 5.331139 6.761865 6.306735 6.970129 36 H 1.085131 2.130477 4.480403 3.914652 4.954110 37 H 4.931763 3.482784 1.080100 2.211422 2.943380 38 H 6.288158 4.840204 2.737307 2.738093 2.162790 39 H 8.220321 6.865019 5.070501 4.653080 3.404439 40 H 6.954359 6.157928 5.889730 4.632839 3.404759 41 H 4.485493 3.744884 4.035440 2.679306 2.147746 42 H 2.758861 4.154232 6.485635 6.219519 7.373735 43 H 3.083525 4.120940 6.096053 6.161600 7.454361 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788550 2.426021 1.399189 0.000000 30 C 2.413315 2.788211 2.407790 1.386020 0.000000 31 C 3.719863 2.453843 1.435189 2.454105 3.720309 32 H 11.911975 13.226821 13.596505 12.710758 11.338595 33 H 11.050321 12.174990 12.169257 11.034004 9.785849 34 H 6.956718 8.214922 8.615584 7.861869 6.536936 35 H 8.152217 8.969670 8.756732 7.676300 6.709473 36 H 6.255707 7.326187 7.329031 6.260363 4.972634 37 H 2.922408 4.252344 5.282156 5.303520 4.304188 38 H 1.084250 2.131072 3.384594 3.872639 3.402139 39 H 2.146617 1.083916 2.157607 3.407997 3.872111 40 H 3.872588 3.408164 2.157029 1.084043 2.147453 41 H 3.392824 3.871483 3.392099 2.144414 1.083305 42 H 8.613877 9.736814 9.785152 8.719177 7.450871 43 H 8.520671 9.749983 10.035760 9.154846 7.836539 31 32 33 34 35 31 C 0.000000 32 H 15.003762 0.000000 33 H 13.458033 4.167118 0.000000 34 H 10.001749 5.503569 6.081424 0.000000 35 H 9.858152 7.869105 6.991843 4.191336 0.000000 36 H 8.647231 6.863913 4.862931 3.961897 5.183839 37 H 6.621729 9.745274 9.770388 5.003150 7.565890 38 H 4.582884 11.781530 11.256814 6.902169 8.596965 39 H 2.675764 14.044671 13.147248 9.020511 9.924161 40 H 2.676336 13.172068 11.220217 8.442628 7.762411 41 H 4.595762 10.703301 8.914110 6.099779 5.950653 42 H 11.094187 5.195805 2.573369 4.785758 6.274564 43 H 11.401029 4.810924 3.530602 4.753464 7.328223 36 37 38 39 40 36 H 0.000000 37 H 5.552269 0.000000 38 H 6.591689 2.279596 0.000000 39 H 8.314739 4.705635 2.453694 0.000000 40 H 6.592430 6.321103 4.956647 4.303347 0.000000 41 H 4.196696 4.776403 4.296374 4.955386 2.475205 42 H 2.491538 7.490824 8.824356 10.690691 8.999811 43 H 3.228688 6.971531 8.520621 10.599991 9.614022 41 42 43 41 H 0.000000 42 H 6.659656 0.000000 43 H 7.239448 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259665 0.0643847 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9830912256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9489400618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000009 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3449 2679. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2011 732. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001216 -0.000000227 -0.000000183 2 9 -0.000000304 -0.000001649 0.000000100 3 9 -0.000001231 0.000001197 0.000000118 4 8 0.000001287 0.000000612 -0.000000012 5 1 0.000001028 0.000000797 -0.000000226 6 7 -0.000000015 0.000002070 -0.000000116 7 7 0.000000876 0.000001474 -0.000000053 8 7 0.000000212 0.000001682 0.000000008 9 7 0.000000127 -0.000000146 -0.000000032 10 7 -0.000000870 -0.000001899 0.000000150 11 6 0.000000663 0.000001667 -0.000000032 12 6 -0.000000369 0.000001956 -0.000000181 13 6 0.000000162 0.000001741 -0.000000105 14 6 0.000000348 0.000000536 -0.000000008 15 6 -0.000000260 0.000000451 0.000000449 16 6 -0.000000179 -0.000000431 -0.000000087 17 6 -0.000000287 -0.000001183 0.000000031 18 6 -0.000001234 -0.000000590 0.000000139 19 6 -0.000001672 -0.000000178 0.000000193 20 6 -0.000001055 0.000000229 -0.000000055 21 6 -0.000000051 0.000000796 -0.000000507 22 6 0.000000477 -0.000000020 0.000000098 23 6 0.000001329 -0.000000773 -0.000000078 24 6 0.000000422 -0.000000521 -0.000000038 25 6 0.000000268 -0.000000846 -0.000000007 26 6 0.000000604 -0.000001222 -0.000000061 27 6 0.000000400 -0.000001530 0.000000022 28 6 -0.000000328 -0.000001350 0.000000067 29 6 -0.000000797 -0.000001059 0.000000092 30 6 -0.000000451 -0.000000836 0.000000105 31 6 -0.000000704 -0.000001778 0.000000123 32 1 0.000000975 0.000001415 -0.000000102 33 1 -0.000000744 0.000002346 0.000000041 34 1 0.000000598 -0.000000588 -0.000000045 35 1 -0.000001653 -0.000001393 0.000000187 36 1 -0.000000458 0.000000883 0.000000108 37 1 0.000001660 -0.000001037 -0.000000136 38 1 0.000001237 -0.000001240 -0.000000084 39 1 0.000000740 -0.000001749 -0.000000040 40 1 -0.000001387 -0.000001032 0.000000170 41 1 -0.000000896 -0.000000536 0.000000092 42 1 -0.000000385 0.000001916 -0.000000007 43 1 0.000000703 0.000002047 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000069 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 23 27 DE= 2.36D-11 DEPred=-1.58D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 4.92D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00207 0.00325 0.00986 0.01069 Eigenvalues --- 0.01227 0.01428 0.01476 0.01550 0.01796 Eigenvalues --- 0.01831 0.01885 0.01924 0.02009 0.02094 Eigenvalues --- 0.02101 0.02151 0.02157 0.02184 0.02190 Eigenvalues --- 0.02203 0.02212 0.02225 0.02249 0.02353 Eigenvalues --- 0.02419 0.02454 0.02503 0.02522 0.02626 Eigenvalues --- 0.02761 0.03208 0.04579 0.05197 0.05375 Eigenvalues --- 0.05482 0.05818 0.06568 0.06712 0.07243 Eigenvalues --- 0.07814 0.08087 0.09212 0.09832 0.12186 Eigenvalues --- 0.12954 0.15368 0.15835 0.15878 0.15965 Eigenvalues --- 0.15992 0.15998 0.16002 0.16006 0.16109 Eigenvalues --- 0.16570 0.17371 0.17748 0.19977 0.20840 Eigenvalues --- 0.21976 0.22093 0.22763 0.22923 0.23798 Eigenvalues --- 0.23965 0.24197 0.24353 0.24620 0.24967 Eigenvalues --- 0.24997 0.25019 0.25589 0.25914 0.26662 Eigenvalues --- 0.28483 0.30165 0.30648 0.31269 0.32059 Eigenvalues --- 0.32974 0.33243 0.34455 0.34807 0.34973 Eigenvalues --- 0.35035 0.35139 0.35258 0.35361 0.35413 Eigenvalues --- 0.35438 0.35458 0.35599 0.35750 0.35801 Eigenvalues --- 0.35939 0.36011 0.36756 0.39053 0.40258 Eigenvalues --- 0.41959 0.42547 0.43630 0.45819 0.46440 Eigenvalues --- 0.46680 0.47731 0.47968 0.48885 0.49466 Eigenvalues --- 0.50398 0.51018 0.51403 0.52411 0.53448 Eigenvalues --- 0.54674 0.56759 0.56902 0.58014 0.60719 Eigenvalues --- 0.64366 0.67507 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.15093547D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49818 0.50182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 0.00000 0.00000 0.00000 2.50056 R9 2.55984 -0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 0.00000 -0.00000 0.00000 0.00000 2.49616 R11 2.53248 0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 0.00000 -0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 -0.00000 2.19203 R16 2.04137 -0.00000 0.00000 -0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.98239 0.00000 -0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78936 R24 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 -0.00000 -0.00000 -0.00000 2.99857 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79180 0.00000 -0.00000 0.00000 -0.00000 2.79180 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 0.00000 2.04830 R43 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 0.00000 0.00000 1.55426 A2 1.86631 0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 0.00000 1.79374 A5 1.91046 -0.00000 -0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 -0.00000 0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 0.00000 2.12391 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 -0.00000 0.00000 1.92403 A16 1.89041 0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 0.00000 0.00000 1.90544 A18 1.96292 -0.00000 -0.00000 0.00000 -0.00000 1.96291 A19 1.87510 0.00000 0.00000 -0.00000 0.00000 1.87510 A20 1.90534 0.00000 -0.00000 0.00000 0.00000 1.90534 A21 1.97559 0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A23 2.00859 0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 0.00000 0.00000 2.11376 A25 2.11353 -0.00000 -0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07610 0.00000 -0.00000 0.00000 0.00000 2.07610 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 -0.00000 0.00000 0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 0.00000 -0.00000 -0.00000 -0.00000 2.11162 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 -0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 -0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A49 1.99239 0.00000 -0.00000 0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 -0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 -0.00000 0.00000 -0.00000 0.00638 D2 3.13182 0.00000 0.00000 -0.00000 0.00000 3.13182 D3 -0.00739 -0.00000 0.00000 -0.00000 0.00000 -0.00739 D4 3.12310 -0.00000 -0.00000 0.00000 0.00000 3.12310 D5 -0.84886 -0.00000 0.00000 -0.00002 -0.00001 -0.84887 D6 1.67852 -0.00000 0.00000 -0.00001 -0.00001 1.67851 D7 2.90045 -0.00000 0.00000 -0.00002 -0.00001 2.90044 D8 -0.00790 0.00000 -0.00000 0.00000 0.00000 -0.00790 D9 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D10 0.00694 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D12 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00000 0.00000 3.11766 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 -0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 -0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11938 -0.00000 -0.00000 -0.00000 -0.00000 -3.11938 D19 0.02052 -0.00000 -0.00000 -0.00000 -0.00000 0.02052 D20 -0.84136 -0.00000 -0.00000 0.00002 0.00001 -0.84135 D21 -2.99577 -0.00000 -0.00000 0.00002 0.00001 -2.99576 D22 1.21454 -0.00000 -0.00000 0.00002 0.00001 1.21455 D23 2.27155 -0.00000 -0.00000 0.00002 0.00002 2.27157 D24 0.11714 -0.00000 -0.00000 0.00002 0.00002 0.11716 D25 -1.95573 0.00000 -0.00000 0.00002 0.00002 -1.95571 D26 -0.00345 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D27 -3.12991 -0.00000 -0.00000 0.00000 -0.00000 -3.12991 D28 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00249 D29 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D30 1.17822 -0.00000 -0.00000 0.00001 0.00000 1.17823 D31 -1.30601 -0.00000 -0.00000 0.00001 0.00000 -1.30601 D32 -2.61179 -0.00000 -0.00000 0.00000 0.00000 -2.61179 D33 -2.99334 -0.00000 -0.00000 0.00000 0.00000 -2.99333 D34 0.80562 -0.00000 -0.00000 0.00000 0.00000 0.80562 D35 -0.50016 0.00000 -0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 -0.00000 0.00000 0.00000 -0.89629 D37 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 D38 1.59688 0.00000 -0.00000 0.00000 0.00000 1.59688 D39 -0.03235 -0.00000 0.00000 -0.00000 -0.00000 -0.03235 D40 -2.58343 -0.00000 -0.00000 0.00000 0.00000 -2.58343 D41 2.44213 0.00000 0.00000 -0.00000 -0.00000 2.44212 D42 -0.10895 0.00000 0.00000 0.00000 0.00000 -0.10895 D43 0.08145 -0.00000 -0.00000 0.00000 0.00000 0.08145 D44 2.67880 -0.00000 -0.00000 0.00000 -0.00000 2.67880 D45 -2.40039 -0.00000 -0.00000 0.00000 0.00000 -2.40039 D46 0.19697 -0.00000 0.00000 0.00000 0.00000 0.19697 D47 -2.87261 0.00000 -0.00000 0.00001 0.00000 -2.87261 D48 0.28530 -0.00000 -0.00000 0.00001 0.00000 0.28530 D49 -0.25156 -0.00000 -0.00000 0.00000 -0.00000 -0.25156 D50 2.90635 -0.00000 -0.00000 0.00000 -0.00000 2.90635 D51 2.31319 0.00000 -0.00001 0.00000 -0.00000 2.31319 D52 -0.81209 0.00000 -0.00000 0.00000 -0.00000 -0.81209 D53 0.01598 -0.00000 0.00001 -0.00001 0.00000 0.01598 D54 3.06220 0.00000 0.00001 -0.00000 0.00000 3.06220 D55 -2.55518 -0.00000 0.00000 -0.00000 0.00000 -2.55518 D56 0.49103 0.00000 0.00000 0.00000 0.00000 0.49104 D57 1.16964 -0.00000 0.00001 -0.00001 0.00000 1.16964 D58 -2.06733 -0.00000 0.00001 -0.00000 0.00000 -2.06733 D59 -0.23755 -0.00000 0.00000 -0.00000 0.00000 -0.23755 D60 -2.57424 -0.00000 0.00000 -0.00000 0.00000 -2.57424 D61 2.28078 -0.00000 -0.00000 0.00000 0.00000 2.28079 D62 -0.05591 -0.00000 -0.00000 0.00000 0.00000 -0.05591 D63 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02951 0.00000 0.00000 -0.00000 0.00000 -0.02951 D66 2.91776 -0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 -0.00000 0.00000 -2.85083 D68 0.45756 -0.00000 0.00000 -0.00000 0.00000 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49325 0.00000 0.00000 0.00000 0.00000 -2.49325 D71 -0.24881 0.00000 -0.00000 0.00000 0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 0.00000 -0.00000 2.71496 D73 2.79693 0.00000 -0.00000 -0.00000 -0.00000 2.79693 D74 -0.24643 -0.00000 -0.00000 -0.00000 -0.00000 -0.24643 D75 -0.04910 -0.00000 -0.00000 -0.00000 -0.00000 -0.04911 D76 3.07546 -0.00000 0.00000 -0.00000 -0.00000 3.07546 D77 1.28791 -0.00000 -0.00000 -0.00000 -0.00000 1.28791 D78 -1.87071 -0.00000 0.00000 -0.00000 -0.00000 -1.87071 D79 -2.66719 -0.00000 -0.00000 -0.00000 -0.00000 -2.66719 D80 0.45738 -0.00000 0.00000 -0.00000 -0.00000 0.45738 D81 0.00725 0.00000 -0.00000 0.00000 -0.00000 0.00725 D82 3.13871 0.00000 -0.00000 0.00000 -0.00000 3.13871 D83 -3.12205 -0.00000 0.00000 -0.00000 -0.00000 -3.12205 D84 0.00941 0.00000 0.00000 -0.00000 -0.00000 0.00941 D85 -2.95231 -0.00000 0.00000 -0.00002 -0.00001 -2.95232 D86 0.18991 -0.00000 0.00000 -0.00002 -0.00001 0.18990 D87 0.19984 -0.00000 0.00000 -0.00002 -0.00002 0.19983 D88 -2.94112 -0.00000 0.00000 -0.00002 -0.00001 -2.94114 D89 -3.13195 -0.00000 0.00000 -0.00000 -0.00000 -3.13195 D90 0.02184 -0.00000 0.00000 -0.00000 -0.00000 0.02184 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13395 0.00000 -0.00000 0.00000 -0.00000 3.13395 D94 -0.00642 0.00000 -0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 -0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12476 0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 -0.00000 0.00000 -0.00000 -0.00144 D102 -3.13986 0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D104 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D105 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00340 D106 -3.14000 0.00000 -0.00000 0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 -0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.061370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730898 5.239272 7.315641 2 9 0 -1.079503 8.017120 3.887235 3 9 0 3.945485 9.708213 4.073023 4 8 0 3.113639 5.632032 4.849685 5 1 0 3.280704 5.418309 3.910029 6 7 0 5.201775 7.490039 0.926779 7 7 0 4.345742 6.050952 2.432679 8 7 0 4.955689 7.084392 3.061115 9 7 0 2.068349 7.504041 8.474334 10 7 0 -0.544839 9.412667 15.371655 11 6 0 4.517457 6.343137 1.155985 12 6 0 5.455018 7.929653 2.148893 13 6 0 4.961425 7.152096 4.512463 14 6 0 3.563682 6.915086 5.054689 15 6 0 2.451295 8.030373 4.957286 16 6 0 1.093639 7.559696 4.619636 17 6 0 0.155078 8.435585 4.211501 18 6 0 0.398113 9.853991 4.351069 19 6 0 1.687977 10.265506 4.332498 20 6 0 2.695068 9.394197 4.474959 21 6 0 3.121792 7.536310 6.307909 22 6 0 2.340464 6.870420 7.370309 23 6 0 1.069885 5.464100 8.881142 24 6 0 1.347560 6.719521 9.346853 25 6 0 0.942858 7.281660 10.650157 26 6 0 0.410257 6.470393 11.660084 27 6 0 0.023913 7.013292 12.874818 28 6 0 0.172566 8.387168 13.098211 29 6 0 0.710190 9.207576 12.100403 30 6 0 1.090921 8.653350 10.888409 31 6 0 -0.224083 8.954255 14.355529 32 1 0 4.136082 5.705712 0.371656 33 1 0 5.982373 8.833361 2.414668 34 1 0 0.856490 6.508525 4.717799 35 1 0 -0.441584 10.492600 4.620570 36 1 0 3.768443 8.308131 6.712439 37 1 0 0.512432 4.671888 9.358911 38 1 0 0.303458 5.402155 11.508231 39 1 0 -0.386153 6.377905 13.651351 40 1 0 0.825986 10.271082 12.275603 41 1 0 1.507619 9.282500 10.111182 42 1 0 5.362921 8.117108 4.807467 43 1 0 5.603919 6.360628 4.906143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231516 0.000000 3 F 5.948983 5.305168 0.000000 4 O 2.854325 4.919084 4.232071 0.000000 5 H 3.745951 5.075997 4.344166 0.978030 0.000000 6 N 7.611208 6.963947 4.049372 4.816814 4.108815 7 N 5.598174 5.951036 4.028212 2.745085 1.927980 8 N 5.648427 6.162466 2.988128 2.949827 2.510391 9 N 2.566247 5.586922 5.268164 4.211310 5.162652 10 N 9.353907 11.581249 12.161802 11.763908 12.726294 11 C 6.850166 6.448868 4.489989 4.014946 3.157470 12 C 6.913935 6.762355 3.023945 4.249164 3.759799 13 C 4.685403 6.134491 2.785495 2.416325 2.488728 14 C 3.358474 4.912901 2.985130 1.375061 1.905431 15 C 3.724386 3.689406 2.414471 2.490445 2.933862 16 C 3.613711 2.338417 3.612193 2.801644 3.142027 17 C 4.726025 1.343298 4.000743 4.125563 4.354811 18 C 5.644522 2.402620 3.561236 5.044564 5.308401 19 C 5.844999 3.593389 2.339710 4.875354 5.119627 20 C 5.124695 4.060683 1.350444 3.803880 4.058300 21 C 2.868186 4.872547 3.223407 2.398491 3.203281 22 C 1.742183 5.014270 4.636945 2.912894 3.868620 23 C 1.714142 6.006404 7.028484 4.523028 5.440753 24 C 2.542422 6.114069 6.595057 4.952393 5.915172 25 C 3.988904 7.097039 7.626442 6.409293 7.373393 26 C 4.704672 8.064052 8.974676 7.375139 8.331249 27 C 6.079918 9.110536 10.005645 8.709595 9.670476 28 C 6.765779 9.303048 9.870871 9.180353 10.143833 29 C 6.299463 8.489778 8.669291 8.434098 9.383407 30 C 4.982988 7.357443 7.463964 7.048825 7.997402 31 C 8.196529 10.544911 11.121317 10.608423 11.571298 32 H 7.363518 6.701062 5.454948 4.593861 3.651623 33 H 7.417010 7.259806 2.768469 4.940389 4.604095 34 H 3.020658 2.591093 4.493954 2.424944 2.778107 35 H 6.291306 2.659458 4.490149 6.026377 6.333145 36 H 3.732738 5.618634 2.993007 3.325676 4.054930 37 H 2.445718 6.607880 8.067901 5.293512 6.157174 38 H 4.431921 8.174974 9.332138 7.230919 8.160694 39 H 6.776401 9.925005 11.027166 9.501273 10.452752 40 H 7.123146 8.892466 8.793771 9.049774 9.977870 41 H 4.920630 6.857981 6.525625 6.602164 7.518650 42 H 5.269200 6.508582 2.253918 3.352112 3.524846 43 H 4.697170 6.960623 3.827639 2.595291 2.697691 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172157 6.618126 6.149454 0.000000 10 N 15.664435 14.235028 13.683058 7.618703 0.000000 11 C 1.355069 1.320910 2.090699 7.804105 15.399160 12 C 1.323237 2.200124 1.340128 7.187620 14.595857 13 C 3.609586 2.432507 1.452938 4.918351 12.383504 14 C 4.478121 2.869370 2.437352 3.778474 11.382339 15 C 4.909388 3.725678 3.280600 3.576772 10.924589 16 C 5.524385 4.199436 4.191698 3.976412 11.032861 17 C 6.095294 5.139294 5.118103 4.764465 11.224688 18 C 6.355249 5.807503 5.486907 5.031229 11.069654 19 C 5.625737 5.332494 4.734326 4.992513 11.294946 20 C 4.743309 4.251226 3.527685 4.467714 11.368171 21 C 5.769318 4.326864 3.756206 2.409187 9.955721 22 C 7.077437 5.391926 5.045229 1.301689 8.877473 23 C 9.189605 7.256605 7.183143 2.307333 7.766935 24 C 9.292272 7.565837 7.256875 1.377061 6.865307 25 C 10.617244 8.978931 8.586925 2.459753 5.389525 26 C 11.798397 10.040368 9.745780 3.737205 4.831660 27 C 13.030471 11.342071 10.983453 4.876967 3.509227 28 C 13.200059 11.688751 11.194588 5.074854 2.595162 29 C 12.164463 10.800297 10.209844 4.230248 3.509736 30 C 10.839118 9.426861 8.869306 2.846758 4.832367 31 C 14.557308 13.094535 12.565438 6.476636 1.159973 32 H 2.151205 2.100229 3.131406 8.553532 16.144736 33 H 2.151200 3.228108 2.128583 7.335273 14.519766 34 H 5.849504 4.195953 4.458660 4.070776 11.131146 35 H 7.382883 6.887205 6.571022 5.484773 10.805681 36 H 6.016442 4.872830 4.029796 2.577045 9.736860 37 H 10.051505 8.035470 8.076196 3.350291 7.729548 38 H 11.845670 9.956236 9.789124 4.091124 5.632927 39 H 13.941898 12.180161 11.882234 5.839029 3.492049 40 H 12.477080 11.273036 10.588495 4.863088 3.493076 41 H 10.060465 8.800980 8.150111 2.481250 5.648195 42 H 3.934326 3.308062 2.069320 4.967492 12.173010 43 H 4.156036 2.792300 2.085226 5.151664 12.515954 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054220 3.612499 1.517849 0.000000 15 C 4.643886 4.113341 2.696292 1.578214 0.000000 16 C 5.019902 5.026238 3.890681 2.589577 1.476068 17 C 5.722312 5.709613 4.983864 3.826417 2.448062 18 C 6.285192 5.841656 5.305667 4.376422 2.812230 19 C 5.786291 4.941147 4.521192 3.907064 2.443120 20 C 4.862680 3.895228 3.188228 2.690087 1.466997 21 C 5.469356 4.784985 2.599134 1.466883 1.586772 22 C 6.605690 6.171354 3.887938 2.619228 2.679637 23 C 8.505087 8.404257 6.089234 4.792299 4.887811 24 C 8.790917 8.375337 6.051319 4.834471 4.712204 25 C 10.188124 9.646293 7.337366 6.189697 5.936727 26 C 11.279246 10.864705 8.500961 7.333014 7.178222 27 C 12.568695 12.057450 9.712223 8.584522 8.343498 28 C 12.871398 12.165574 9.908261 8.852398 8.461357 29 C 11.936523 11.098605 8.937272 7.939774 7.445897 30 C 10.573471 9.795316 7.608367 6.570266 6.116938 31 C 14.266327 13.501999 11.270458 10.247488 9.815201 32 H 1.080245 3.137527 4.463127 4.870424 5.410227 33 H 3.151424 1.079549 2.875714 4.061964 4.424727 34 H 5.110435 5.455762 4.160148 2.758202 2.217381 35 H 7.335766 6.888236 6.353200 5.387877 3.813749 36 H 5.941077 4.879931 2.756721 2.175002 2.211920 37 H 9.280155 9.328802 7.030862 5.733096 5.866252 38 H 11.216604 10.978343 8.584854 7.386895 7.378049 39 H 13.423142 12.993604 10.616743 9.475882 9.293466 40 H 12.357249 11.378070 9.332538 8.420171 7.824332 41 H 9.894166 8.989449 6.914698 5.949803 5.387113 42 H 4.146697 2.666765 1.086037 2.177897 2.916768 43 H 3.904407 3.175915 1.092796 2.119447 3.567871 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785157 2.390195 1.354046 0.000000 20 C 2.439448 2.727618 2.345797 1.339294 0.000000 21 C 2.638980 3.742328 4.076677 3.661501 2.644531 22 C 3.097721 4.147737 4.668001 4.602244 3.857233 23 C 4.748950 5.610005 6.343815 6.642719 6.123833 24 C 4.808009 5.544253 5.973627 6.150907 5.718830 25 C 6.038809 6.588508 6.825844 7.026476 6.757671 26 C 7.156920 7.707691 8.054228 8.350388 8.086718 27 C 8.342116 8.780273 8.992436 9.290708 9.130247 28 C 8.568508 8.886860 8.872144 9.091884 9.040885 29 C 7.669708 7.945999 7.782508 7.900357 7.881749 30 C 6.363458 6.745690 6.682689 6.777573 6.652404 31 C 9.923145 10.164355 10.064089 10.287688 10.312161 32 H 5.544281 6.168063 6.856847 6.517147 5.702503 33 H 5.512153 6.110990 5.997940 4.916395 3.919912 34 H 1.082051 2.112316 3.396578 3.867136 3.430225 35 H 3.310413 2.180516 1.088827 2.160923 3.326601 36 H 3.477723 4.396288 4.396007 3.718034 2.708872 37 H 5.580140 6.386623 7.207339 7.611525 7.135621 38 H 7.261687 7.903543 8.429280 8.778396 8.433452 39 H 9.228125 9.676660 9.959593 10.308079 10.138940 40 H 8.126321 8.297525 7.947030 7.989742 8.069228 41 H 5.770313 6.111699 5.893768 5.864471 5.761034 42 H 4.309612 5.251498 5.279619 4.283272 2.976399 43 H 4.675733 5.871784 6.293815 5.559833 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217060 1.367506 0.000000 25 C 4.864947 3.588847 2.539503 1.475935 0.000000 26 C 6.093798 4.721006 3.028243 2.508314 1.400633 27 C 7.279745 5.973813 4.409479 3.779534 2.421900 28 C 7.451852 6.309451 5.208952 4.270169 2.794364 29 C 6.493223 5.522127 4.950418 3.765461 2.422086 30 C 5.133536 4.137297 3.768405 2.486353 1.400079 31 C 8.830042 7.727391 6.620004 5.705343 4.229552 32 H 6.294360 7.318602 9.048276 9.452927 10.877861 33 H 5.002259 6.455619 8.792027 8.602616 9.778944 34 H 2.952352 3.060875 4.297650 4.659809 5.983149 35 H 4.927921 5.331138 6.761865 6.306735 6.970131 36 H 1.085131 2.130477 4.480403 3.914652 4.954109 37 H 4.931763 3.482784 1.080100 2.211422 2.943382 38 H 6.288161 4.840206 2.737305 2.738093 2.162790 39 H 8.220323 6.865020 5.070500 4.653081 3.404440 40 H 6.954356 6.157926 5.889731 4.632839 3.404758 41 H 4.485489 3.744883 4.035442 2.679306 2.147746 42 H 2.758861 4.154231 6.485634 6.219518 7.373734 43 H 3.083526 4.120939 6.096052 6.161599 7.454360 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788550 2.426021 1.399189 0.000000 30 C 2.413315 2.788211 2.407791 1.386021 0.000000 31 C 3.719863 2.453843 1.435189 2.454105 3.720310 32 H 11.911974 13.226820 13.596502 12.710755 11.338592 33 H 11.050331 12.175000 12.169266 11.034012 9.785857 34 H 6.956717 8.214922 8.615589 7.861878 6.536946 35 H 8.152210 8.969665 8.756735 7.676312 6.709486 36 H 6.255709 7.326189 7.329030 6.260358 4.972628 37 H 2.922407 4.252344 5.282158 5.303523 4.304191 38 H 1.084250 2.131072 3.384594 3.872638 3.402138 39 H 2.146617 1.083916 2.157607 3.407997 3.872111 40 H 3.872587 3.408164 2.157029 1.084043 2.147453 41 H 3.392824 3.871483 3.392099 2.144414 1.083305 42 H 8.613880 9.736815 9.785150 8.719171 7.450865 43 H 8.520675 9.749985 10.035758 9.154839 7.836532 31 32 33 34 35 31 C 0.000000 32 H 15.003759 0.000000 33 H 13.458041 4.167118 0.000000 34 H 10.001754 5.503561 6.081442 0.000000 35 H 9.858156 7.869091 6.991873 4.191336 0.000000 36 H 8.647230 6.863910 4.862939 3.961899 5.183835 37 H 6.621731 9.745275 9.770395 5.003152 7.565891 38 H 4.582884 11.781530 11.256826 6.902164 8.596952 39 H 2.675764 14.044670 13.147259 9.020509 9.924151 40 H 2.676336 13.172065 11.220223 8.442640 7.762431 41 H 4.595762 10.703298 8.914116 6.099794 5.950676 42 H 11.094184 5.195804 2.573368 4.785760 6.274564 43 H 11.401026 4.810929 3.530592 4.753465 7.328222 36 37 38 39 40 36 H 0.000000 37 H 5.552269 0.000000 38 H 6.591695 2.279592 0.000000 39 H 8.314743 4.705634 2.453694 0.000000 40 H 6.592422 6.321107 4.956647 4.303347 0.000000 41 H 4.196687 4.776406 4.296374 4.955385 2.475204 42 H 2.491539 7.490823 8.824363 10.690695 8.999802 43 H 3.228690 6.971529 8.520629 10.599996 9.614012 41 42 43 41 H 0.000000 42 H 6.659646 0.000000 43 H 7.239436 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259664 0.0643847 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9829949459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9488437851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000015 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2025 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2896 907. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001236 -0.000000332 -0.000000102 2 9 -0.000000097 -0.000001561 0.000000111 3 9 -0.000001081 0.000001183 0.000000031 4 8 0.000001223 0.000000802 -0.000000166 5 1 0.000001156 0.000000832 -0.000000045 6 7 -0.000000007 0.000002229 0.000000014 7 7 0.000000919 0.000001253 -0.000000137 8 7 0.000000220 0.000001739 0.000000085 9 7 0.000000150 -0.000000109 0.000000016 10 7 -0.000000890 -0.000001906 0.000000141 11 6 0.000000653 0.000001634 0.000000089 12 6 -0.000000390 0.000002063 -0.000000504 13 6 0.000000316 0.000001832 -0.000000197 14 6 0.000000041 0.000000001 0.000000062 15 6 -0.000000054 0.000000785 0.000000027 16 6 -0.000000068 -0.000000475 0.000000029 17 6 -0.000000830 -0.000001316 0.000000039 18 6 -0.000001209 -0.000000638 0.000000119 19 6 -0.000001427 -0.000000044 0.000000091 20 6 -0.000001358 0.000000093 0.000000238 21 6 0.000000184 0.000000857 -0.000000374 22 6 0.000000355 0.000000058 0.000000077 23 6 0.000001256 -0.000000741 -0.000000144 24 6 0.000000459 -0.000000619 0.000000008 25 6 0.000000233 -0.000000913 -0.000000022 26 6 0.000000663 -0.000001267 -0.000000077 27 6 0.000000375 -0.000001709 0.000000021 28 6 -0.000000331 -0.000001362 0.000000002 29 6 -0.000000722 -0.000000942 -0.000000083 30 6 -0.000000502 -0.000000747 0.000000127 31 6 -0.000000699 -0.000001723 0.000000267 32 1 0.000000979 0.000001412 -0.000000076 33 1 -0.000000779 0.000002335 0.000000076 34 1 0.000000610 -0.000000625 -0.000000045 35 1 -0.000001723 -0.000001392 0.000000172 36 1 -0.000000452 0.000000854 0.000000140 37 1 0.000001659 -0.000000983 -0.000000140 38 1 0.000001264 -0.000001204 -0.000000056 39 1 0.000000767 -0.000001756 -0.000000022 40 1 -0.000001412 -0.000001023 0.000000172 41 1 -0.000000927 -0.000000540 0.000000119 42 1 -0.000000365 0.000001900 0.000000004 43 1 0.000000607 0.000002062 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000082 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 23 28 DE= -4.55D-11 DEPred=-1.06D-11 R= 4.28D+00 Trust test= 4.28D+00 RLast= 5.58D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00226 0.00438 0.01005 0.01073 Eigenvalues --- 0.01212 0.01431 0.01514 0.01543 0.01797 Eigenvalues --- 0.01835 0.01884 0.01913 0.02003 0.02094 Eigenvalues --- 0.02101 0.02151 0.02158 0.02181 0.02190 Eigenvalues --- 0.02195 0.02212 0.02224 0.02238 0.02350 Eigenvalues --- 0.02426 0.02455 0.02508 0.02532 0.02620 Eigenvalues --- 0.02826 0.03247 0.04602 0.04727 0.05248 Eigenvalues --- 0.05524 0.05754 0.06563 0.06615 0.07246 Eigenvalues --- 0.07810 0.08040 0.09152 0.09894 0.12332 Eigenvalues --- 0.13018 0.15228 0.15800 0.15847 0.15962 Eigenvalues --- 0.15978 0.15997 0.16002 0.16005 0.16113 Eigenvalues --- 0.16573 0.17382 0.17729 0.20176 0.20880 Eigenvalues --- 0.21953 0.22156 0.22739 0.22933 0.23821 Eigenvalues --- 0.24008 0.24204 0.24319 0.24506 0.24968 Eigenvalues --- 0.24999 0.25028 0.25578 0.25910 0.26589 Eigenvalues --- 0.28829 0.29943 0.30477 0.31269 0.31935 Eigenvalues --- 0.33163 0.33300 0.34405 0.34788 0.34994 Eigenvalues --- 0.35046 0.35137 0.35258 0.35370 0.35400 Eigenvalues --- 0.35426 0.35459 0.35586 0.35746 0.35838 Eigenvalues --- 0.35940 0.36026 0.36658 0.39574 0.40213 Eigenvalues --- 0.41954 0.42552 0.43508 0.45812 0.46250 Eigenvalues --- 0.46682 0.47821 0.47993 0.48555 0.49523 Eigenvalues --- 0.50195 0.51091 0.51354 0.52441 0.53533 Eigenvalues --- 0.54791 0.56790 0.56942 0.57901 0.60576 Eigenvalues --- 0.64330 0.66691 1.28313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.08718707D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63788667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50056 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 0.00000 0.00000 0.00000 0.00000 2.98240 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99857 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79180 0.00000 0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 -0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 0.00000 0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 0.00000 0.00000 0.00000 1.86632 A3 1.79427 -0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 -0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 -0.00000 0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97559 0.00000 0.00000 0.00000 0.00000 1.97559 A22 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00369 A23 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 -0.00000 0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07610 0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 0.00000 0.00000 -0.00001 -0.00001 2.09335 A31 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A36 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 -0.00000 0.00000 0.00000 0.00000 2.04537 A38 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 0.00000 0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02661 0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A48 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A49 1.99239 -0.00000 0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13182 0.00000 0.00000 0.00001 0.00001 3.13183 D3 -0.00739 -0.00000 0.00000 -0.00000 -0.00000 -0.00739 D4 3.12310 -0.00000 0.00000 0.00000 0.00000 3.12310 D5 -0.84887 0.00000 0.00000 0.00002 0.00002 -0.84885 D6 1.67851 -0.00000 0.00000 0.00002 0.00002 1.67853 D7 2.90044 0.00000 0.00000 0.00002 0.00002 2.90046 D8 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D12 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11766 0.00000 0.00000 -0.00001 -0.00001 3.11765 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00001 0.00001 -3.11937 D19 0.02052 -0.00000 0.00000 0.00002 0.00002 0.02053 D20 -0.84135 -0.00000 0.00000 -0.00005 -0.00005 -0.84140 D21 -2.99576 -0.00000 0.00000 -0.00005 -0.00005 -2.99581 D22 1.21455 -0.00000 0.00000 -0.00005 -0.00005 1.21450 D23 2.27157 -0.00000 0.00000 -0.00006 -0.00006 2.27151 D24 0.11716 -0.00000 0.00000 -0.00006 -0.00006 0.11710 D25 -1.95571 -0.00000 0.00000 -0.00006 -0.00006 -1.95578 D26 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D27 -3.12991 -0.00000 0.00000 -0.00001 -0.00001 -3.12991 D28 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D29 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 0.00000 -0.00000 -0.00000 1.17822 D31 -1.30601 -0.00000 0.00000 0.00000 0.00000 -1.30600 D32 -2.61179 0.00000 0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99333 -0.00000 0.00000 -0.00000 -0.00000 -2.99334 D34 0.80562 -0.00000 0.00000 0.00000 0.00000 0.80562 D35 -0.50016 0.00000 0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00000 -0.00000 -0.89629 D37 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90267 D38 1.59688 0.00000 0.00000 0.00000 0.00000 1.59688 D39 -0.03235 0.00000 0.00000 -0.00001 -0.00001 -0.03236 D40 -2.58343 0.00000 0.00000 -0.00001 -0.00001 -2.58344 D41 2.44212 0.00000 0.00000 -0.00001 -0.00001 2.44211 D42 -0.10895 0.00000 0.00000 -0.00001 -0.00001 -0.10897 D43 0.08145 -0.00000 0.00000 0.00000 0.00000 0.08145 D44 2.67880 -0.00000 0.00000 0.00000 0.00000 2.67880 D45 -2.40039 -0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19697 -0.00000 0.00000 -0.00000 -0.00000 0.19697 D47 -2.87261 0.00000 0.00000 0.00000 0.00000 -2.87261 D48 0.28530 -0.00000 0.00000 0.00000 0.00000 0.28530 D49 -0.25156 0.00000 0.00000 0.00001 0.00001 -0.25155 D50 2.90635 -0.00000 0.00000 0.00000 0.00000 2.90635 D51 2.31319 0.00000 0.00000 0.00001 0.00001 2.31319 D52 -0.81209 0.00000 0.00000 0.00000 0.00000 -0.81208 D53 0.01598 0.00000 0.00000 -0.00001 -0.00001 0.01597 D54 3.06220 0.00000 0.00000 -0.00000 -0.00000 3.06219 D55 -2.55518 0.00000 0.00000 -0.00001 -0.00001 -2.55519 D56 0.49104 -0.00000 0.00000 -0.00001 -0.00001 0.49103 D57 1.16964 -0.00000 0.00000 -0.00001 -0.00001 1.16963 D58 -2.06733 -0.00000 0.00000 -0.00001 -0.00001 -2.06734 D59 -0.23755 -0.00000 0.00000 -0.00001 -0.00001 -0.23756 D60 -2.57424 0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28079 -0.00000 0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 -0.00000 0.00000 -0.00000 -0.00000 3.12858 D64 -0.20734 0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02951 0.00000 0.00000 0.00000 0.00000 -0.02951 D66 2.91776 0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85083 0.00000 0.00000 -0.00000 -0.00000 -2.85084 D68 0.45756 0.00000 0.00000 -0.00001 -0.00001 0.45755 D69 0.48154 -0.00000 0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 0.00000 -0.00001 -0.00001 -2.49326 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71496 -0.00000 0.00000 0.00001 0.00001 2.71496 D73 2.79693 -0.00000 0.00000 0.00001 0.00001 2.79694 D74 -0.24643 -0.00000 0.00000 0.00000 0.00000 -0.24643 D75 -0.04911 -0.00000 0.00000 -0.00005 -0.00005 -0.04915 D76 3.07546 -0.00000 0.00000 -0.00004 -0.00004 3.07542 D77 1.28791 -0.00000 0.00000 -0.00004 -0.00004 1.28787 D78 -1.87071 -0.00000 0.00000 -0.00003 -0.00003 -1.87074 D79 -2.66719 -0.00000 0.00000 -0.00004 -0.00004 -2.66724 D80 0.45738 -0.00000 0.00000 -0.00004 -0.00004 0.45734 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D83 -3.12205 0.00000 0.00000 -0.00000 -0.00000 -3.12205 D84 0.00941 0.00000 0.00000 -0.00000 -0.00000 0.00941 D85 -2.95232 -0.00000 0.00000 -0.00003 -0.00003 -2.95235 D86 0.18990 -0.00000 0.00000 -0.00003 -0.00003 0.18986 D87 0.19983 -0.00000 0.00000 -0.00003 -0.00003 0.19980 D88 -2.94114 -0.00000 0.00000 -0.00003 -0.00003 -2.94117 D89 -3.13195 -0.00000 0.00000 -0.00000 -0.00000 -3.13195 D90 0.02184 -0.00000 0.00000 -0.00000 -0.00000 0.02184 D91 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D98 -3.14022 0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12477 -0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D104 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D105 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.691411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730835 5.239299 7.315618 2 9 0 -1.079495 8.017074 3.887153 3 9 0 3.945470 9.708229 4.073045 4 8 0 3.113651 5.632037 4.849695 5 1 0 3.280747 5.418300 3.910048 6 7 0 5.201753 7.490053 0.926797 7 7 0 4.345818 6.050919 2.432708 8 7 0 4.955703 7.084401 3.061136 9 7 0 2.068337 7.504047 8.474337 10 7 0 -0.544752 9.412646 15.371701 11 6 0 4.517508 6.343109 1.156012 12 6 0 5.454974 7.929690 2.148907 13 6 0 4.961426 7.152117 4.512483 14 6 0 3.563681 6.915096 5.054697 15 6 0 2.451280 8.030372 4.957271 16 6 0 1.093636 7.559677 4.619600 17 6 0 0.155074 8.435554 4.211441 18 6 0 0.398091 9.853963 4.351004 19 6 0 1.687950 10.265497 4.332459 20 6 0 2.695047 9.394197 4.474948 21 6 0 3.121767 7.536323 6.307907 22 6 0 2.340436 6.870432 7.370303 23 6 0 1.069830 5.464122 8.881123 24 6 0 1.347535 6.719531 9.346849 25 6 0 0.942853 7.281663 10.650162 26 6 0 0.410205 6.470402 11.660070 27 6 0 0.023885 7.013295 12.874814 28 6 0 0.172607 8.387159 13.098237 29 6 0 0.710278 9.207560 12.100449 30 6 0 1.090985 8.653341 10.888444 31 6 0 -0.224016 8.954239 14.355567 32 1 0 4.136171 5.705655 0.371688 33 1 0 5.982272 8.833432 2.414675 34 1 0 0.856498 6.508505 4.717763 35 1 0 -0.441621 10.492564 4.620478 36 1 0 3.768405 8.308154 6.712438 37 1 0 0.512363 4.671915 9.358884 38 1 0 0.303350 5.402173 11.508193 39 1 0 -0.386218 6.377912 13.651331 40 1 0 0.826129 10.271057 12.275672 41 1 0 1.507718 9.282487 10.111232 42 1 0 5.362908 8.117136 4.807483 43 1 0 5.603926 6.360660 4.906175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231478 0.000000 3 F 5.948969 5.305171 0.000000 4 O 2.854330 4.919082 4.232074 0.000000 5 H 3.745955 5.076008 4.344182 0.978030 0.000000 6 N 7.611189 6.963874 4.049374 4.816796 4.108797 7 N 5.598185 5.951067 4.028263 2.745091 1.927983 8 N 5.648433 6.162451 2.988144 2.949824 2.510383 9 N 2.566247 5.586976 5.268151 4.211310 5.162656 10 N 9.353908 11.581382 12.161788 11.763908 12.726301 11 C 6.850159 6.448855 4.490027 4.014938 3.157461 12 C 6.913922 6.762279 3.023923 4.249147 3.759782 13 C 4.685420 6.134486 2.785495 2.416325 2.488722 14 C 3.358479 4.912901 2.985129 1.375061 1.905433 15 C 3.724370 3.689405 2.414470 2.490445 2.933873 16 C 3.613681 2.338417 3.612195 2.801642 3.142040 17 C 4.725991 1.343298 4.000745 4.125561 4.354824 18 C 5.644491 2.402619 3.561236 5.044563 5.308414 19 C 5.844976 3.593391 2.339709 4.875357 5.119644 20 C 5.124675 4.060682 1.350445 3.803881 4.058315 21 C 2.868186 4.872553 3.223394 2.398489 3.203283 22 C 1.742183 5.014284 4.636932 2.912894 3.868623 23 C 1.714142 6.006405 7.028468 4.523032 5.440758 24 C 2.542422 6.114113 6.595043 4.952394 5.915177 25 C 3.988904 7.097113 7.626427 6.409294 7.373399 26 C 4.704672 8.064095 8.974662 7.375139 8.331253 27 C 6.079918 9.110602 10.005630 8.709596 9.670481 28 C 6.765781 9.303161 9.870857 9.180353 10.143840 29 C 6.299464 8.489922 8.669276 8.434098 9.383415 30 C 4.982989 7.357574 7.463949 7.048826 7.997410 31 C 8.196530 10.545037 11.121302 10.608423 11.571305 32 H 7.363511 6.701069 5.454999 4.593856 3.651618 33 H 7.416991 7.259697 2.768397 4.940368 4.604075 34 H 3.020629 2.591093 4.493957 2.424942 2.778117 35 H 6.291276 2.659455 4.490149 6.026378 6.333158 36 H 3.732745 5.618638 2.992985 3.325675 4.054931 37 H 2.445718 6.607870 8.067885 5.293517 6.157179 38 H 4.431921 8.174974 9.332126 7.230921 8.160696 39 H 6.776401 9.925051 11.027152 9.501274 10.452755 40 H 7.123147 8.892643 8.793756 9.049773 9.977879 41 H 4.920631 6.858141 6.525610 6.602164 7.518661 42 H 5.269217 6.508578 2.253909 3.352112 3.524841 43 H 4.697201 6.960620 3.827636 2.595293 2.697679 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354610 0.000000 9 N 8.172139 6.618140 6.149450 0.000000 10 N 15.664416 14.235042 13.683046 7.618702 0.000000 11 C 1.355069 1.320910 2.090700 7.804107 15.399167 12 C 1.323237 2.200125 1.340129 7.187596 14.595826 13 C 3.609585 2.432504 1.452938 4.918343 12.383481 14 C 4.478104 2.869385 2.437351 3.778472 11.382335 15 C 4.909355 3.725712 3.280598 3.576788 10.924616 16 C 5.524334 4.199468 4.191689 3.976447 11.032927 17 C 6.095230 5.139330 5.118091 4.764511 11.224788 18 C 6.355189 5.807543 5.486899 5.031273 11.069755 19 C 5.625694 5.332540 4.734326 4.992540 11.295007 20 C 4.743281 4.251271 3.527689 4.467723 11.368195 21 C 5.769300 4.326880 3.756205 2.409186 9.955718 22 C 7.077418 5.391939 5.045228 1.301689 8.877473 23 C 9.189586 7.256617 7.183145 2.307333 7.766937 24 C 9.292254 7.565851 7.256873 1.377061 6.865308 25 C 10.617226 8.978945 8.586920 2.459753 5.389526 26 C 11.798380 10.040380 9.745779 3.737207 4.831661 27 C 13.030454 11.342083 10.983450 4.876968 3.509228 28 C 13.200040 11.688765 11.194579 5.074853 2.595162 29 C 12.164443 10.800313 10.209830 4.230245 3.509736 30 C 10.839099 9.426877 8.869294 2.846754 4.832367 31 C 14.557289 13.094549 12.565427 6.476635 1.159973 32 H 2.151206 2.100229 3.131406 8.553541 16.144758 33 H 2.151200 3.228109 2.128583 7.335234 14.519713 34 H 5.849453 4.195976 4.458649 4.070811 11.131214 35 H 7.382819 6.887243 6.571015 5.484830 10.805816 36 H 6.016430 4.872844 4.029797 2.577034 9.736840 37 H 10.051486 8.035481 8.076199 3.350290 7.729553 38 H 11.845655 9.956247 9.789129 4.091128 5.632927 39 H 13.941881 12.180172 11.882234 5.839031 3.492050 40 H 12.477060 11.273053 10.588477 4.863083 3.493076 41 H 10.060445 8.800999 8.150094 2.481244 5.648195 42 H 3.934327 3.308064 2.069321 4.967484 12.172982 43 H 4.156047 2.792278 2.085225 5.151650 12.515913 11 12 13 14 15 11 C 0.000000 12 C 2.093304 0.000000 13 C 3.481013 2.536671 0.000000 14 C 4.054220 3.612479 1.517850 0.000000 15 C 4.643891 4.113298 2.696294 1.578216 0.000000 16 C 5.019898 5.026181 3.890678 2.589578 1.476067 17 C 5.722308 5.709543 4.983860 3.826418 2.448060 18 C 6.285194 5.841586 5.305665 4.376423 2.812229 19 C 5.786306 4.941089 4.521193 3.907068 2.443123 20 C 4.862699 3.895182 3.188230 2.690088 1.466996 21 C 5.469357 4.784963 2.599136 1.466883 1.586774 22 C 6.605689 6.171333 3.887939 2.619228 2.679639 23 C 8.505083 8.404240 6.089242 4.792302 4.887807 24 C 8.790918 8.375315 6.051317 4.834472 4.712213 25 C 10.188126 9.646269 7.337357 6.189696 5.936743 26 C 11.279245 10.864687 8.500961 7.333015 7.178231 27 C 12.568696 12.057429 9.712217 8.584522 8.343511 28 C 12.871404 12.165546 9.908243 8.852394 8.461381 29 C 11.936531 11.098571 8.937244 7.939768 7.445928 30 C 10.573479 9.795284 7.608342 6.570261 6.116969 31 C 14.266334 13.501969 11.270437 10.247484 9.815228 32 H 1.080245 3.137527 4.463125 4.870428 5.410244 33 H 3.151424 1.079549 2.875717 4.061935 4.424659 34 H 5.110423 5.455710 4.160146 2.758202 2.217380 35 H 7.335766 6.888165 6.353202 5.387881 3.813752 36 H 5.941080 4.879915 2.756724 2.175001 2.211920 37 H 9.280150 9.328787 7.030872 5.733099 5.866245 38 H 11.216600 10.978333 8.584866 7.386900 7.378049 39 H 13.423141 12.993586 10.616743 9.475884 9.293475 40 H 12.357261 11.378030 9.332501 8.420163 7.824371 41 H 9.894177 8.989411 6.914663 5.949796 5.387153 42 H 4.146699 2.666766 1.086036 2.177897 2.916769 43 H 3.904399 3.175936 1.092796 2.119448 3.567873 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785161 2.390198 1.354047 0.000000 20 C 2.439447 2.727617 2.345795 1.339294 0.000000 21 C 2.638984 3.742332 4.076682 3.661504 2.644527 22 C 3.097730 4.147749 4.668011 4.602249 3.857229 23 C 4.748947 5.610002 6.343809 6.642712 6.123823 24 C 4.808034 5.544287 5.973657 6.150924 5.718833 25 C 6.038850 6.588565 6.825898 7.026507 6.757681 26 C 7.156941 7.707722 8.054258 8.350404 8.086721 27 C 8.342149 8.780322 8.992484 9.290735 9.130255 28 C 8.568565 8.886945 8.872229 9.091935 9.040904 29 C 7.669784 7.946112 7.782622 7.900426 7.881777 30 C 6.363530 6.745793 6.682793 6.777636 6.652429 31 C 9.923208 10.164449 10.064184 10.287745 10.312183 32 H 5.544292 6.168078 6.856869 6.517181 5.702537 33 H 5.512069 6.110885 5.997828 4.916290 3.919826 34 H 1.082051 2.112316 3.396578 3.867139 3.430225 35 H 3.310414 2.180515 1.088827 2.160923 3.326601 36 H 3.477725 4.396291 4.396011 3.718035 2.708865 37 H 5.580131 6.386611 7.207326 7.611512 7.135607 38 H 7.261686 7.903542 8.429280 8.778393 8.433445 39 H 9.228147 9.676694 9.959626 10.308096 10.138943 40 H 8.126412 8.297663 7.947173 7.989831 8.069265 41 H 5.770404 6.111831 5.893903 5.864555 5.761070 42 H 4.309610 5.251494 5.279617 4.283272 2.976399 43 H 4.675733 5.871782 6.293814 5.559835 4.224912 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217060 1.367506 0.000000 25 C 4.864946 3.588847 2.539503 1.475935 0.000000 26 C 6.093800 4.721008 3.028242 2.508315 1.400633 27 C 7.279746 5.973814 4.409479 3.779535 2.421900 28 C 7.451849 6.309451 5.208954 4.270170 2.794364 29 C 6.493217 5.522125 4.950421 3.765461 2.422086 30 C 5.133530 4.137295 3.768408 2.486353 1.400079 31 C 8.830039 7.727391 6.620006 5.705343 4.229553 32 H 6.294367 7.318606 9.048275 9.452934 10.877873 33 H 5.002223 6.455586 8.792002 8.602581 9.778905 34 H 2.952356 3.060887 4.297652 4.659838 5.983192 35 H 4.927932 5.331156 6.761865 6.306778 6.970204 36 H 1.085131 2.130475 4.480404 3.914646 4.954098 37 H 4.931763 3.482784 1.080100 2.211422 2.943383 38 H 6.288167 4.840210 2.737302 2.738094 2.162791 39 H 8.220325 6.865022 5.070499 4.653081 3.404440 40 H 6.954348 6.157923 5.889735 4.632839 3.404759 41 H 4.485480 3.744879 4.035446 2.679306 2.147746 42 H 2.758864 4.154234 6.485642 6.219515 7.373723 43 H 3.083528 4.120942 6.096066 6.161594 7.454343 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788550 2.426021 1.399189 0.000000 30 C 2.413315 2.788211 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911978 13.226828 13.596520 12.710780 11.338614 33 H 11.050302 12.174965 12.169218 11.033953 9.785800 34 H 6.956741 8.214958 8.615648 7.861955 6.537018 35 H 8.152254 8.969731 8.756850 7.676463 6.709622 36 H 6.255709 7.326183 7.329013 6.260330 4.972600 37 H 2.922404 4.252344 5.282162 5.303529 4.304196 38 H 1.084250 2.131072 3.384594 3.872638 3.402139 39 H 2.146617 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408164 2.157029 1.084043 2.147453 41 H 3.392824 3.871483 3.392099 2.144413 1.083305 42 H 8.613881 9.736810 9.785128 8.719137 7.450834 43 H 8.520673 9.749974 10.035726 9.154792 7.836489 31 32 33 34 35 31 C 0.000000 32 H 15.003779 0.000000 33 H 13.457990 4.167118 0.000000 34 H 10.001819 5.503562 6.081370 0.000000 35 H 9.858283 7.869110 6.991759 4.191337 0.000000 36 H 8.647211 6.863918 4.862910 3.961902 5.183847 37 H 6.621736 9.745271 9.770372 5.003148 7.565880 38 H 4.582884 11.781526 11.256809 6.902164 8.596958 39 H 2.675765 14.044673 13.147231 9.020533 9.924199 40 H 2.676336 13.172096 11.220153 8.442731 7.762619 41 H 4.595762 10.703327 8.914049 6.099883 5.950848 42 H 11.094159 5.195806 2.573368 4.785758 6.274567 43 H 11.400989 4.810915 3.530626 4.753464 7.328226 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591706 2.279581 0.000000 39 H 8.314743 4.705632 2.453693 0.000000 40 H 6.592385 6.321114 4.956647 4.303347 0.000000 41 H 4.196645 4.776414 4.296375 4.955386 2.475204 42 H 2.491543 7.490833 8.824379 10.690696 8.999755 43 H 3.228693 6.971548 8.520648 10.599994 9.613950 41 42 43 41 H 0.000000 42 H 6.659601 0.000000 43 H 7.239379 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259651 0.0643844 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9824174185 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9482662689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000020 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2456 1713. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3124 2942. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001346 -0.000000395 -0.000000074 2 9 -0.000000223 -0.000001629 0.000000095 3 9 -0.000001108 0.000001268 0.000000054 4 8 0.000001364 0.000000747 -0.000000304 5 1 0.000001136 0.000000829 0.000000038 6 7 0.000000176 0.000002183 -0.000000283 7 7 0.000000566 0.000001536 0.000000001 8 7 0.000000144 0.000001613 -0.000000113 9 7 0.000000197 -0.000000127 -0.000000112 10 7 -0.000000909 -0.000001866 0.000000233 11 6 0.000000753 0.000001614 0.000000183 12 6 -0.000000252 0.000001877 -0.000000260 13 6 0.000000283 0.000001894 -0.000000100 14 6 -0.000000224 -0.000000034 0.000000090 15 6 0.000000147 0.000000691 0.000000364 16 6 -0.000000132 -0.000000327 -0.000000036 17 6 -0.000000452 -0.000001395 -0.000000017 18 6 -0.000001262 -0.000000491 0.000000138 19 6 -0.000001702 -0.000000189 0.000000088 20 6 -0.000001259 0.000000158 0.000000040 21 6 0.000000147 0.000000834 -0.000000391 22 6 0.000000237 0.000000158 0.000000082 23 6 0.000001311 -0.000000764 -0.000000149 24 6 0.000000421 -0.000000593 -0.000000005 25 6 0.000000254 -0.000000849 0.000000007 26 6 0.000000647 -0.000001260 -0.000000084 27 6 0.000000372 -0.000001415 0.000000132 28 6 -0.000000351 -0.000001399 0.000000064 29 6 -0.000000819 -0.000001013 0.000000183 30 6 -0.000000467 -0.000000831 0.000000114 31 6 -0.000000613 -0.000001871 -0.000000091 32 1 0.000000934 0.000001469 -0.000000085 33 1 -0.000000786 0.000002312 0.000000057 34 1 0.000000585 -0.000000554 -0.000000069 35 1 -0.000001631 -0.000001425 0.000000230 36 1 -0.000000461 0.000000832 0.000000151 37 1 0.000001664 -0.000001022 -0.000000132 38 1 0.000001241 -0.000001225 -0.000000077 39 1 0.000000755 -0.000001743 -0.000000066 40 1 -0.000001404 -0.000001067 0.000000152 41 1 -0.000000903 -0.000000528 0.000000095 42 1 -0.000000351 0.000001916 0.000000002 43 1 0.000000629 0.000002082 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000086 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 23 29 DE= -4.64D-11 DEPred=-4.69D-11 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.91D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00204 0.00305 0.00979 0.01066 Eigenvalues --- 0.01193 0.01445 0.01497 0.01560 0.01796 Eigenvalues --- 0.01836 0.01884 0.01944 0.01999 0.02096 Eigenvalues --- 0.02101 0.02151 0.02157 0.02178 0.02187 Eigenvalues --- 0.02198 0.02212 0.02224 0.02249 0.02355 Eigenvalues --- 0.02422 0.02457 0.02505 0.02538 0.02607 Eigenvalues --- 0.02805 0.03258 0.04819 0.04912 0.05208 Eigenvalues --- 0.05522 0.05791 0.06545 0.06613 0.07265 Eigenvalues --- 0.07811 0.08064 0.09183 0.09933 0.12196 Eigenvalues --- 0.13048 0.15382 0.15832 0.15941 0.15963 Eigenvalues --- 0.15989 0.15999 0.16004 0.16007 0.16112 Eigenvalues --- 0.16652 0.17409 0.17757 0.20587 0.21008 Eigenvalues --- 0.21968 0.22166 0.22747 0.22939 0.23817 Eigenvalues --- 0.23979 0.24217 0.24378 0.24579 0.24978 Eigenvalues --- 0.25002 0.25020 0.25619 0.25921 0.26752 Eigenvalues --- 0.28875 0.30095 0.30605 0.31321 0.32066 Eigenvalues --- 0.33215 0.33489 0.34478 0.34822 0.35000 Eigenvalues --- 0.35042 0.35144 0.35265 0.35373 0.35414 Eigenvalues --- 0.35439 0.35466 0.35600 0.35755 0.35840 Eigenvalues --- 0.35942 0.36030 0.36953 0.40128 0.40345 Eigenvalues --- 0.41989 0.42553 0.43702 0.45815 0.46331 Eigenvalues --- 0.46684 0.47778 0.48017 0.48928 0.49580 Eigenvalues --- 0.50547 0.51205 0.51582 0.52530 0.53614 Eigenvalues --- 0.55050 0.56870 0.56990 0.58016 0.60590 Eigenvalues --- 0.64364 0.66563 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.40129852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65888157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 0.00000 0.00000 0.00000 2.50056 R9 2.55984 -0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 0.00000 0.00000 0.00000 0.00000 2.74565 R13 2.45984 -0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 0.00000 0.00000 -0.00001 -0.00001 2.98239 R22 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78936 R24 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 0.00000 -0.00000 -0.00000 2.99857 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 -0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86632 -0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 0.00000 0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 -0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 0.00000 0.00000 0.00000 1.96292 A19 1.87510 -0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97559 -0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A23 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00858 A24 2.11375 -0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11353 -0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 -0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 -0.00000 -0.00000 2.16535 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08358 -0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11429 0.00000 0.00000 0.00001 0.00001 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02661 0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 0.00000 0.00000 0.00000 0.00000 2.12819 A47 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A49 1.99239 0.00000 0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13183 0.00000 0.00000 0.00000 0.00000 3.13184 D3 -0.00739 -0.00000 0.00000 -0.00000 -0.00000 -0.00739 D4 3.12310 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84885 -0.00000 0.00000 -0.00002 -0.00002 -0.84887 D6 1.67853 -0.00000 0.00000 -0.00002 -0.00002 1.67851 D7 2.90046 0.00000 0.00000 -0.00002 -0.00002 2.90044 D8 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11765 0.00000 0.00000 0.00001 0.00001 3.11766 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11937 -0.00000 0.00000 -0.00001 -0.00001 -3.11937 D19 0.02053 -0.00000 0.00000 -0.00001 -0.00001 0.02053 D20 -0.84140 0.00000 0.00000 0.00003 0.00003 -0.84137 D21 -2.99581 0.00000 0.00000 0.00003 0.00003 -2.99578 D22 1.21450 0.00000 0.00000 0.00003 0.00003 1.21453 D23 2.27151 0.00000 0.00000 0.00004 0.00004 2.27154 D24 0.11710 0.00000 0.00000 0.00004 0.00004 0.11713 D25 -1.95578 0.00000 0.00000 0.00004 0.00004 -1.95574 D26 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D29 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D30 1.17822 -0.00000 0.00000 0.00001 0.00001 1.17823 D31 -1.30600 -0.00000 0.00000 0.00001 0.00001 -1.30600 D32 -2.61179 -0.00000 0.00000 0.00000 0.00000 -2.61179 D33 -2.99334 0.00000 0.00000 0.00001 0.00001 -2.99333 D34 0.80562 -0.00000 0.00000 0.00001 0.00001 0.80563 D35 -0.50016 0.00000 0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 0.00000 0.00000 0.00001 0.00001 -0.89628 D37 2.90267 -0.00000 0.00000 0.00001 0.00001 2.90267 D38 1.59688 0.00000 0.00000 0.00000 0.00000 1.59688 D39 -0.03236 -0.00000 0.00000 -0.00001 -0.00001 -0.03236 D40 -2.58344 0.00000 0.00000 -0.00000 -0.00000 -2.58344 D41 2.44211 -0.00000 0.00000 -0.00001 -0.00001 2.44211 D42 -0.10897 0.00000 0.00000 -0.00000 -0.00000 -0.10897 D43 0.08145 -0.00000 0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 0.00000 0.00000 0.00000 2.67881 D45 -2.40038 0.00000 0.00000 0.00001 0.00001 -2.40038 D46 0.19697 -0.00000 0.00000 0.00001 0.00001 0.19697 D47 -2.87261 -0.00000 0.00000 -0.00001 -0.00001 -2.87262 D48 0.28530 -0.00000 0.00000 -0.00001 -0.00001 0.28529 D49 -0.25155 -0.00000 0.00000 -0.00001 -0.00001 -0.25156 D50 2.90635 -0.00000 0.00000 -0.00001 -0.00001 2.90635 D51 2.31319 0.00000 0.00000 -0.00001 -0.00001 2.31318 D52 -0.81208 0.00000 0.00000 -0.00001 -0.00001 -0.81210 D53 0.01597 -0.00000 0.00000 0.00002 0.00002 0.01599 D54 3.06219 -0.00000 0.00000 0.00001 0.00001 3.06221 D55 -2.55519 0.00000 0.00000 0.00002 0.00002 -2.55517 D56 0.49103 0.00000 0.00000 0.00001 0.00001 0.49104 D57 1.16963 -0.00000 0.00000 0.00002 0.00002 1.16965 D58 -2.06734 0.00000 0.00000 0.00001 0.00001 -2.06732 D59 -0.23756 -0.00000 0.00000 0.00001 0.00001 -0.23755 D60 -2.57425 -0.00000 0.00000 0.00000 0.00000 -2.57424 D61 2.28078 -0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02951 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85084 -0.00000 0.00000 0.00001 0.00001 -2.85083 D68 0.45755 0.00000 0.00000 0.00001 0.00001 0.45756 D69 0.48154 0.00000 0.00000 0.00001 0.00001 0.48154 D70 -2.49326 0.00000 0.00000 0.00001 0.00001 -2.49325 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 0.00000 -0.00001 -0.00001 2.71496 D73 2.79694 -0.00000 0.00000 -0.00001 -0.00001 2.79692 D74 -0.24643 -0.00000 0.00000 -0.00001 -0.00001 -0.24644 D75 -0.04915 -0.00000 0.00000 -0.00004 -0.00004 -0.04919 D76 3.07542 -0.00000 0.00000 -0.00003 -0.00003 3.07539 D77 1.28787 -0.00000 0.00000 -0.00004 -0.00004 1.28783 D78 -1.87074 -0.00000 0.00000 -0.00004 -0.00004 -1.87078 D79 -2.66724 -0.00000 0.00000 -0.00003 -0.00003 -2.66727 D80 0.45734 -0.00000 0.00000 -0.00003 -0.00003 0.45731 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13871 0.00000 0.00000 0.00001 0.00001 3.13872 D83 -3.12205 -0.00000 0.00000 -0.00001 -0.00001 -3.12206 D84 0.00941 0.00000 0.00000 -0.00000 -0.00000 0.00940 D85 -2.95235 -0.00000 0.00000 -0.00006 -0.00006 -2.95242 D86 0.18986 -0.00000 0.00000 -0.00006 -0.00006 0.18980 D87 0.19980 -0.00000 0.00000 -0.00007 -0.00007 0.19973 D88 -2.94117 -0.00000 0.00000 -0.00007 -0.00007 -2.94124 D89 -3.13195 -0.00000 0.00000 -0.00000 -0.00000 -3.13195 D90 0.02184 -0.00000 0.00000 -0.00001 -0.00001 0.02183 D91 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12038 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D98 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D104 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D105 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.274936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730802 5.239319 7.315607 2 9 0 -1.079508 8.017004 3.887099 3 9 0 3.945425 9.708234 4.073006 4 8 0 3.113669 5.632042 4.849711 5 1 0 3.280761 5.418305 3.910063 6 7 0 5.201809 7.490050 0.926814 7 7 0 4.345821 6.050945 2.432722 8 7 0 4.955716 7.084420 3.061152 9 7 0 2.068323 7.504058 8.474338 10 7 0 -0.544683 9.412631 15.371739 11 6 0 4.517539 6.343121 1.156027 12 6 0 5.455018 7.929692 2.148925 13 6 0 4.961422 7.152147 4.512500 14 6 0 3.563675 6.915113 5.054701 15 6 0 2.451258 8.030363 4.957251 16 6 0 1.093625 7.559645 4.619566 17 6 0 0.155051 8.435506 4.211398 18 6 0 0.398043 9.853919 4.350962 19 6 0 1.687896 10.265470 4.332422 20 6 0 2.695008 9.394189 4.474916 21 6 0 3.121736 7.536344 6.307900 22 6 0 2.340411 6.870449 7.370298 23 6 0 1.069804 5.464138 8.881116 24 6 0 1.347520 6.719542 9.346849 25 6 0 0.942853 7.281669 10.650169 26 6 0 0.410135 6.470418 11.660049 27 6 0 0.023833 7.013306 12.874801 28 6 0 0.172643 8.387154 13.098261 29 6 0 0.710381 9.207545 12.100501 30 6 0 1.091069 8.653331 10.888487 31 6 0 -0.223962 8.954229 14.355598 32 1 0 4.136203 5.705668 0.371701 33 1 0 5.982329 8.833427 2.414695 34 1 0 0.856503 6.508468 4.717727 35 1 0 -0.441679 10.492507 4.620437 36 1 0 3.768356 8.308192 6.712430 37 1 0 0.512339 4.671929 9.358876 38 1 0 0.303209 5.402201 11.508143 39 1 0 -0.386325 6.377931 13.651294 40 1 0 0.826300 10.271029 12.275752 41 1 0 1.507855 9.282470 10.111297 42 1 0 5.362890 8.117174 4.807496 43 1 0 5.603927 6.360701 4.906204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231448 0.000000 3 F 5.948968 5.305165 0.000000 4 O 2.854330 4.919086 4.232072 0.000000 5 H 3.745950 5.075994 4.344171 0.978030 0.000000 6 N 7.611200 6.963901 4.049367 4.816808 4.108811 7 N 5.598181 5.951034 4.028227 2.745089 1.927984 8 N 5.648438 6.162453 2.988132 2.949827 2.510391 9 N 2.566246 5.587013 5.268171 4.211308 5.162652 10 N 9.353910 11.581484 12.161818 11.763906 12.726299 11 C 6.850161 6.448844 4.489997 4.014945 3.157470 12 C 6.913934 6.762315 3.023933 4.249159 3.759795 13 C 4.685427 6.134489 2.785496 2.416324 2.488727 14 C 3.358483 4.912902 2.985127 1.375063 1.905432 15 C 3.724356 3.689406 2.414472 2.490441 2.933858 16 C 3.613661 2.338417 3.612191 2.801643 3.142021 17 C 4.725962 1.343298 4.000740 4.125563 4.354810 18 C 5.644458 2.402620 3.561236 5.044564 5.308402 19 C 5.844949 3.593388 2.339710 4.875354 5.119631 20 C 5.124663 4.060682 1.350444 3.803880 4.058303 21 C 2.868187 4.872553 3.223402 2.398489 3.203280 22 C 1.742183 5.014290 4.636941 2.912892 3.868618 23 C 1.714142 6.006403 7.028476 4.523031 5.440754 24 C 2.542422 6.114143 6.595059 4.952393 5.915174 25 C 3.988905 7.097167 7.626449 6.409292 7.373396 26 C 4.704672 8.064100 8.974683 7.375139 8.331249 27 C 6.079918 9.110628 10.005654 8.709595 9.670477 28 C 6.765782 9.303246 9.870884 9.180352 10.143838 29 C 6.299467 8.490056 8.669306 8.434096 9.383414 30 C 4.982992 7.357700 7.463977 7.048824 7.997409 31 C 8.196532 10.545132 11.121331 10.608421 11.571303 32 H 7.363509 6.701040 5.454960 4.593862 3.651624 33 H 7.417010 7.259756 2.768441 4.940382 4.604091 34 H 3.020616 2.591093 4.493952 2.424942 2.778094 35 H 6.291232 2.659459 4.490149 6.026374 6.333144 36 H 3.732750 5.618636 2.992997 3.325675 4.054930 37 H 2.445717 6.607863 8.067891 5.293515 6.157175 38 H 4.431920 8.174926 9.332145 7.230923 8.160693 39 H 6.776400 9.925048 11.027175 9.501273 10.452751 40 H 7.123150 8.892819 8.793788 9.049771 9.977879 41 H 4.920636 6.858316 6.525640 6.602163 7.518662 42 H 5.269225 6.508584 2.253920 3.352112 3.524846 43 H 4.697214 6.960620 3.827640 2.595288 2.697686 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172151 6.618131 6.149448 0.000000 10 N 15.664430 14.235032 13.683037 7.618701 0.000000 11 C 1.355069 1.320910 2.090700 7.804108 15.399171 12 C 1.323237 2.200124 1.340129 7.187608 14.595832 13 C 3.609585 2.432506 1.452938 4.918336 12.383460 14 C 4.478112 2.869375 2.437351 3.778472 11.382332 15 C 4.909368 3.725682 3.280595 3.576805 10.924647 16 C 5.524350 4.199434 4.191687 3.976480 11.032989 17 C 6.095256 5.139297 5.118093 4.764542 11.224866 18 C 6.355221 5.807513 5.486904 5.031293 11.069824 19 C 5.625718 5.332508 4.734327 4.992553 11.295055 20 C 4.743293 4.251238 3.527685 4.467740 11.368232 21 C 5.769310 4.326870 3.756207 2.409185 9.955715 22 C 7.077428 5.391930 5.045229 1.301689 8.877473 23 C 9.189598 7.256612 7.183148 2.307332 7.766940 24 C 9.292267 7.565843 7.256872 1.377061 6.865309 25 C 10.617239 8.978937 8.586917 2.459752 5.389526 26 C 11.798395 10.040375 9.745785 3.737212 4.831661 27 C 13.030469 11.342078 10.983452 4.876972 3.509228 28 C 13.200054 11.688756 11.194572 5.074853 2.595162 29 C 12.164456 10.800300 10.209816 4.230240 3.509736 30 C 10.839112 9.426865 8.869281 2.846748 4.832367 31 C 14.557303 13.094539 12.565419 6.476635 1.159973 32 H 2.151205 2.100229 3.131406 8.553540 16.144764 33 H 2.151200 3.228109 2.128583 7.335253 14.519723 34 H 5.849462 4.195940 4.458644 4.070851 11.131283 35 H 7.382855 6.887214 6.571019 5.484842 10.805890 36 H 6.016436 4.872836 4.029798 2.577025 9.736823 37 H 10.051498 8.035476 8.076202 3.350291 7.729559 38 H 11.845672 9.956247 9.789144 4.091138 5.632926 39 H 13.941896 12.180168 11.882240 5.839036 3.492051 40 H 12.477072 11.273038 10.588456 4.863076 3.493076 41 H 10.060457 8.800984 8.150074 2.481232 5.648195 42 H 3.934327 3.308063 2.069321 4.967475 12.172956 43 H 4.156041 2.792292 2.085225 5.151634 12.515874 11 12 13 14 15 11 C 0.000000 12 C 2.093304 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054219 3.612489 1.517849 0.000000 15 C 4.643878 4.113319 2.696292 1.578211 0.000000 16 C 5.019883 5.026206 3.890678 2.589578 1.476068 17 C 5.722296 5.709578 4.983862 3.826417 2.448061 18 C 6.285186 5.841627 5.305667 4.376420 2.812230 19 C 5.786293 4.941125 4.521192 3.907061 2.443120 20 C 4.862681 3.895207 3.188229 2.690084 1.466998 21 C 5.469355 4.784976 2.599138 1.466884 1.586773 22 C 6.605689 6.171345 3.887938 2.619229 2.679642 23 C 8.505086 8.404252 6.089243 4.792304 4.887806 24 C 8.790920 8.375327 6.051312 4.834473 4.712225 25 C 10.188130 9.646279 7.337347 6.189696 5.936762 26 C 11.279248 10.864704 8.500966 7.333020 7.178239 27 C 12.568699 12.057443 9.712216 8.584526 8.343524 28 C 12.871408 12.165554 9.908226 8.852393 8.461409 29 C 11.936536 11.098574 8.937213 7.939762 7.445967 30 C 10.573483 9.795287 7.608312 6.570255 6.117007 31 C 14.266338 13.501976 11.270417 10.247482 9.815257 32 H 1.080245 3.137527 4.463126 4.870424 5.410222 33 H 3.151424 1.079549 2.875715 4.061951 4.424699 34 H 5.110404 5.455727 4.160145 2.758204 2.217381 35 H 7.335761 6.888208 6.353200 5.387874 3.813749 36 H 5.941077 4.879925 2.756727 2.175001 2.211920 37 H 9.280153 9.328798 7.030874 5.733101 5.866242 38 H 11.216605 10.978356 8.584888 7.386912 7.378045 39 H 13.423144 12.993604 10.616750 9.475890 9.293482 40 H 12.357265 11.378027 9.332457 8.420153 7.824419 41 H 9.894182 8.989409 6.914618 5.949785 5.387205 42 H 4.146698 2.666765 1.086037 2.177897 2.916772 43 H 3.904405 3.175924 1.092796 2.119447 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412401 1.445829 0.000000 19 C 2.785157 2.390195 1.354046 0.000000 20 C 2.439448 2.727617 2.345797 1.339294 0.000000 21 C 2.638987 3.742330 4.076673 3.661494 2.644526 22 C 3.097740 4.147752 4.668005 4.602242 3.857232 23 C 4.748950 5.609997 6.343795 6.642699 6.123822 24 C 4.808060 5.544310 5.973668 6.150930 5.718845 25 C 6.038889 6.588607 6.825928 7.026527 6.757702 26 C 7.156953 7.707726 8.054252 8.350402 8.086730 27 C 8.342173 8.780343 8.992494 9.290743 9.130271 28 C 8.568620 8.887012 8.872285 9.091974 9.040936 29 C 7.669866 7.946218 7.782718 7.900493 7.881822 30 C 6.363610 6.745895 6.682884 6.777698 6.652472 31 C 9.923267 10.164523 10.064247 10.287790 10.312217 32 H 5.544264 6.168051 6.856846 6.517155 5.702509 33 H 5.512114 6.110945 5.997898 4.916358 3.919879 34 H 1.082051 2.112316 3.396578 3.867135 3.430225 35 H 3.310413 2.180517 1.088827 2.160923 3.326602 36 H 3.477728 4.396287 4.396000 3.718022 2.708863 37 H 5.580131 6.386603 7.207308 7.611496 7.135604 38 H 7.261668 7.903505 8.429237 8.778367 8.433443 39 H 9.228154 9.676691 9.959614 10.308091 10.138952 40 H 8.126515 8.297803 7.947306 7.989923 8.069322 41 H 5.770514 6.111975 5.894039 5.864649 5.761129 42 H 4.309615 5.251500 5.279622 4.283275 2.976403 43 H 4.675731 5.871782 6.293814 5.559833 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477353 0.000000 23 C 3.889204 2.423784 0.000000 24 C 3.612508 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539504 1.475935 0.000000 26 C 6.093806 4.721012 3.028238 2.508315 1.400633 27 C 7.279749 5.973817 4.409477 3.779535 2.421901 28 C 7.451847 6.309451 5.208957 4.270171 2.794365 29 C 6.493209 5.522122 4.950426 3.765461 2.422087 30 C 5.133522 4.137291 3.768414 2.486354 1.400079 31 C 8.830036 7.727391 6.620009 5.705344 4.229553 32 H 6.294361 7.318602 9.048275 9.452934 10.877875 33 H 5.002246 6.455606 8.792020 8.602600 9.778922 34 H 2.952365 3.060906 4.297666 4.659873 5.983240 35 H 4.927916 5.331140 6.761839 6.306779 6.970228 36 H 1.085131 2.130474 4.480404 3.914641 4.954089 37 H 4.931762 3.482784 1.080100 2.211423 2.943386 38 H 6.288179 4.840218 2.737293 2.738096 2.162791 39 H 8.220332 6.865026 5.070496 4.653082 3.404440 40 H 6.954335 6.157918 5.889741 4.632840 3.404759 41 H 4.485465 3.744872 4.035454 2.679307 2.147746 42 H 2.758867 4.154233 6.485644 6.219509 7.373712 43 H 3.083531 4.120939 6.096067 6.161582 7.454323 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911977 13.226828 13.596525 12.710788 11.338622 33 H 11.050327 12.174988 12.169232 11.033958 9.785807 34 H 6.956761 8.214989 8.615711 7.862042 6.537105 35 H 8.152234 8.969731 8.756906 7.676570 6.709720 36 H 6.255716 7.326185 7.328998 6.260299 4.972568 37 H 2.922397 4.252342 5.282168 5.303540 4.304208 38 H 1.084250 2.131071 3.384593 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613888 9.736809 9.785108 8.719098 7.450797 43 H 8.520676 9.749968 10.035694 9.154737 7.836437 31 32 33 34 35 31 C 0.000000 32 H 15.003785 0.000000 33 H 13.458002 4.167118 0.000000 34 H 10.001885 5.503531 6.081404 0.000000 35 H 9.858350 7.869090 6.991832 4.191337 0.000000 36 H 8.647195 6.863912 4.862929 3.961910 5.183827 37 H 6.621742 9.745271 9.770389 5.003158 7.565850 38 H 4.582883 11.781523 11.256844 6.902153 8.596894 39 H 2.675765 14.044671 13.147258 9.020548 9.924172 40 H 2.676336 13.172107 11.220151 8.442838 7.762775 41 H 4.595761 10.703338 8.914048 6.099995 5.951002 42 H 11.094135 5.195805 2.573368 4.785761 6.274569 43 H 11.400953 4.810925 3.530606 4.753461 7.328222 36 37 38 39 40 36 H 0.000000 37 H 5.552272 0.000000 38 H 6.591729 2.279558 0.000000 39 H 8.314753 4.705624 2.453692 0.000000 40 H 6.592341 6.321128 4.956646 4.303347 0.000000 41 H 4.196591 4.776429 4.296375 4.955385 2.475203 42 H 2.491546 7.490835 8.824405 10.690707 8.999699 43 H 3.228699 6.971550 8.520677 10.600001 9.613876 41 42 43 41 H 0.000000 42 H 6.659543 0.000000 43 H 7.239305 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259641 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9815405909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9473894635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000036 -0.000039 0.000024 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2334 1563. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2500 1721. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001141 -0.000000431 -0.000000167 2 9 -0.000000088 -0.000001584 0.000000114 3 9 -0.000000927 0.000001359 0.000000066 4 8 0.000001479 0.000001192 -0.000000126 5 1 0.000001174 0.000000747 -0.000000135 6 7 0.000000151 0.000002387 -0.000000056 7 7 0.000000896 0.000001285 -0.000000129 8 7 0.000000041 0.000001895 -0.000000060 9 7 0.000000035 -0.000000067 -0.000000160 10 7 -0.000000921 -0.000001813 0.000000277 11 6 0.000000525 0.000001637 0.000000368 12 6 -0.000000196 0.000001765 -0.000000636 13 6 0.000000344 0.000002013 -0.000000153 14 6 -0.000000690 -0.000001244 0.000000160 15 6 0.000000458 0.000001642 0.000000080 16 6 -0.000000195 -0.000000376 0.000000149 17 6 -0.000000781 -0.000001401 0.000000004 18 6 -0.000001102 -0.000000566 0.000000190 19 6 -0.000001463 -0.000000094 0.000000041 20 6 -0.000001865 -0.000000193 0.000000172 21 6 0.000000496 0.000000890 -0.000000575 22 6 0.000000372 0.000000106 0.000000225 23 6 0.000001494 -0.000000792 -0.000000223 24 6 0.000000396 -0.000000602 0.000000076 25 6 0.000000279 -0.000000818 -0.000000034 26 6 0.000000629 -0.000001279 -0.000000118 27 6 0.000000386 -0.000001414 0.000000223 28 6 -0.000000355 -0.000001404 0.000000062 29 6 -0.000000819 -0.000000975 0.000000082 30 6 -0.000000455 -0.000000843 0.000000136 31 6 -0.000000626 -0.000001951 -0.000000086 32 1 0.000000984 0.000001447 -0.000000060 33 1 -0.000000797 0.000002316 0.000000111 34 1 0.000000598 -0.000000631 -0.000000057 35 1 -0.000001686 -0.000001411 0.000000155 36 1 -0.000000526 0.000000807 0.000000204 37 1 0.000001649 -0.000000976 -0.000000140 38 1 0.000001270 -0.000001212 -0.000000048 39 1 0.000000789 -0.000001739 -0.000000068 40 1 -0.000001434 -0.000001063 0.000000150 41 1 -0.000000950 -0.000000537 0.000000077 42 1 -0.000000429 0.000001883 -0.000000029 43 1 0.000000722 0.000002044 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000630 RMS 0.000000120 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 23 30 DE= -4.59D-11 DEPred=-4.27D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.89D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00203 0.00299 0.00968 0.01068 Eigenvalues --- 0.01210 0.01452 0.01492 0.01566 0.01796 Eigenvalues --- 0.01833 0.01885 0.01932 0.01995 0.02094 Eigenvalues --- 0.02101 0.02150 0.02158 0.02170 0.02188 Eigenvalues --- 0.02196 0.02212 0.02223 0.02247 0.02360 Eigenvalues --- 0.02423 0.02458 0.02498 0.02529 0.02606 Eigenvalues --- 0.02797 0.03292 0.04679 0.04952 0.05187 Eigenvalues --- 0.05523 0.05791 0.06599 0.06642 0.07262 Eigenvalues --- 0.07794 0.08090 0.09151 0.09993 0.12210 Eigenvalues --- 0.13007 0.15292 0.15817 0.15929 0.15964 Eigenvalues --- 0.15981 0.15996 0.16002 0.16006 0.16114 Eigenvalues --- 0.16647 0.17420 0.17778 0.20687 0.21146 Eigenvalues --- 0.21956 0.22198 0.22703 0.22939 0.23797 Eigenvalues --- 0.23972 0.24213 0.24386 0.24566 0.24963 Eigenvalues --- 0.24991 0.25011 0.25624 0.25924 0.26639 Eigenvalues --- 0.28979 0.30094 0.30529 0.31343 0.32165 Eigenvalues --- 0.33216 0.33700 0.34414 0.34807 0.34998 Eigenvalues --- 0.35060 0.35146 0.35276 0.35372 0.35410 Eigenvalues --- 0.35434 0.35483 0.35587 0.35754 0.35834 Eigenvalues --- 0.35942 0.36040 0.36858 0.40222 0.40408 Eigenvalues --- 0.41982 0.42551 0.43440 0.45815 0.46311 Eigenvalues --- 0.46701 0.47849 0.48101 0.48800 0.49621 Eigenvalues --- 0.50271 0.51211 0.51582 0.52663 0.53693 Eigenvalues --- 0.55333 0.56880 0.57024 0.57954 0.60654 Eigenvalues --- 0.64362 0.66449 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.17502335D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71973794D-03 Quartic linear search produced a step of -0.12991. Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50056 -0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74565 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 -0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 0.00000 0.00000 0.00001 2.98239 R22 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99857 0.00000 0.00000 -0.00000 -0.00000 2.99857 R26 2.54563 -0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73222 0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 -0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 -0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 -0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 0.00000 -0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 0.00000 -0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 0.00000 0.00000 -0.00000 0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 0.00000 0.00000 1.90544 A18 1.96292 -0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 -0.00000 0.00000 -0.00000 1.90534 A21 1.97559 0.00000 0.00000 0.00000 0.00000 1.97559 A22 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A23 2.00858 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A25 2.11353 -0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 -0.00000 -0.00000 -0.00000 2.02314 A27 2.16535 0.00000 0.00000 0.00000 0.00000 2.16535 A28 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09764 0.00000 -0.00000 0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10706 0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07533 0.00000 -0.00000 -0.00000 -0.00000 2.07533 A36 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 -0.00000 0.00000 0.00000 0.00000 2.04537 A38 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11429 A41 2.05770 0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02661 A46 2.12819 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 0.00000 -0.00000 1.92587 A48 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A49 1.99239 0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 -0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 0.00000 2.07714 A61 2.10744 0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 -0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 -0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84887 0.00000 0.00000 -0.00000 0.00000 -0.84887 D6 1.67851 -0.00000 0.00000 -0.00000 0.00000 1.67851 D7 2.90044 0.00000 0.00000 -0.00000 0.00000 2.90044 D8 -0.00790 -0.00000 -0.00000 0.00000 -0.00000 -0.00790 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 0.00000 -0.00000 3.11766 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11937 0.00000 0.00000 -0.00000 0.00000 -3.11937 D19 0.02053 -0.00000 0.00000 -0.00000 0.00000 0.02053 D20 -0.84137 -0.00000 -0.00000 0.00000 -0.00000 -0.84137 D21 -2.99578 -0.00000 -0.00000 0.00000 -0.00000 -2.99578 D22 1.21453 -0.00000 -0.00000 0.00000 -0.00000 1.21453 D23 2.27154 0.00000 -0.00000 0.00000 -0.00000 2.27154 D24 0.11713 0.00000 -0.00000 0.00000 -0.00000 0.11713 D25 -1.95574 0.00000 -0.00000 0.00000 -0.00000 -1.95575 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00345 D27 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D28 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D29 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 -0.00000 -0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 -0.00000 -0.00000 -0.00000 -1.30600 D32 -2.61179 0.00000 -0.00000 0.00000 0.00000 -2.61178 D33 -2.99333 -0.00000 -0.00000 -0.00000 -0.00000 -2.99333 D34 0.80563 -0.00000 -0.00000 -0.00000 -0.00000 0.80563 D35 -0.50016 0.00000 -0.00000 0.00000 0.00000 -0.50016 D36 -0.89628 -0.00000 -0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 D38 1.59688 0.00000 -0.00000 0.00000 0.00000 1.59688 D39 -0.03236 0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 0.00000 0.00000 0.00000 0.00000 -2.58344 D41 2.44211 0.00000 0.00000 0.00000 0.00000 2.44211 D42 -0.10897 0.00000 0.00000 0.00000 0.00000 -0.10897 D43 0.08146 -0.00000 -0.00000 0.00000 -0.00000 0.08146 D44 2.67881 -0.00000 -0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 -0.00000 -0.00000 -0.00000 -0.00000 -2.40038 D46 0.19697 -0.00000 -0.00000 -0.00000 -0.00000 0.19697 D47 -2.87262 -0.00000 0.00000 0.00001 0.00001 -2.87261 D48 0.28529 -0.00000 0.00000 0.00001 0.00001 0.28530 D49 -0.25156 0.00000 0.00000 0.00001 0.00001 -0.25156 D50 2.90635 0.00000 0.00000 0.00000 0.00000 2.90635 D51 2.31318 0.00000 0.00000 0.00001 0.00001 2.31319 D52 -0.81210 0.00000 0.00000 0.00001 0.00001 -0.81209 D53 0.01599 -0.00000 -0.00000 -0.00001 -0.00001 0.01598 D54 3.06221 -0.00000 -0.00000 -0.00001 -0.00001 3.06220 D55 -2.55517 -0.00000 -0.00000 -0.00001 -0.00001 -2.55518 D56 0.49104 -0.00000 -0.00000 -0.00000 -0.00001 0.49104 D57 1.16965 -0.00000 -0.00000 -0.00001 -0.00001 1.16963 D58 -2.06732 -0.00000 -0.00000 -0.00001 -0.00001 -2.06733 D59 -0.23755 -0.00000 -0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57424 0.00000 -0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 -0.00000 -0.00000 0.00000 0.00000 2.28078 D62 -0.05591 0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12858 D64 -0.20734 -0.00000 -0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 0.00000 -0.00000 -0.00000 -0.00000 -0.02951 D66 2.91776 0.00000 -0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 -0.00000 -0.00000 -2.85083 D68 0.45756 -0.00000 -0.00000 -0.00000 -0.00001 0.45756 D69 0.48154 -0.00000 -0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 -0.00000 -0.00001 -2.49326 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71496 -0.00000 0.00000 0.00000 0.00001 2.71496 D73 2.79692 0.00000 0.00000 0.00001 0.00001 2.79693 D74 -0.24644 -0.00000 0.00000 0.00000 0.00000 -0.24643 D75 -0.04919 -0.00000 0.00000 0.00000 0.00001 -0.04918 D76 3.07539 -0.00000 0.00000 0.00000 0.00001 3.07539 D77 1.28783 0.00000 0.00000 0.00000 0.00001 1.28784 D78 -1.87078 0.00000 0.00000 0.00000 0.00001 -1.87077 D79 -2.66727 -0.00000 0.00000 0.00000 0.00001 -2.66726 D80 0.45731 -0.00000 0.00000 0.00000 0.00001 0.45731 D81 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 0.00000 -0.00000 3.13871 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95242 -0.00000 0.00001 -0.00000 0.00001 -2.95241 D86 0.18980 -0.00000 0.00001 -0.00000 0.00001 0.18981 D87 0.19973 -0.00000 0.00001 -0.00000 0.00001 0.19974 D88 -2.94124 -0.00000 0.00001 -0.00000 0.00001 -2.94123 D89 -3.13195 -0.00000 0.00000 -0.00000 -0.00000 -3.13195 D90 0.02183 -0.00000 0.00000 -0.00000 0.00000 0.02183 D91 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12038 -0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13395 0.00000 -0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 0.00000 -0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 -0.00000 0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14022 D99 3.12477 0.00000 -0.00000 0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13396 0.00000 -0.00000 0.00000 -0.00000 3.13396 D104 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D105 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.254925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730810 5.239314 7.315611 2 9 0 -1.079504 8.017011 3.887101 3 9 0 3.945435 9.708234 4.073023 4 8 0 3.113667 5.632040 4.849709 5 1 0 3.280757 5.418305 3.910060 6 7 0 5.201798 7.490054 0.926812 7 7 0 4.345818 6.050944 2.432720 8 7 0 4.955712 7.084419 3.061150 9 7 0 2.068324 7.504056 8.474338 10 7 0 -0.544691 9.412635 15.371734 11 6 0 4.517531 6.343123 1.156025 12 6 0 5.455010 7.929694 2.148923 13 6 0 4.961422 7.152143 4.512498 14 6 0 3.563676 6.915108 5.054702 15 6 0 2.451261 8.030365 4.957256 16 6 0 1.093627 7.559650 4.619573 17 6 0 0.155056 8.435511 4.211400 18 6 0 0.398052 9.853924 4.350957 19 6 0 1.687906 10.265474 4.332421 20 6 0 2.695013 9.394190 4.474922 21 6 0 3.121741 7.536340 6.307902 22 6 0 2.340415 6.870446 7.370299 23 6 0 1.069810 5.464134 8.881119 24 6 0 1.347523 6.719540 9.346850 25 6 0 0.942853 7.281667 10.650169 26 6 0 0.410143 6.470416 11.660052 27 6 0 0.023838 7.013304 12.874803 28 6 0 0.172638 8.387155 13.098258 29 6 0 0.710369 9.207547 12.100494 30 6 0 1.091059 8.653331 10.888482 31 6 0 -0.223969 8.954231 14.355594 32 1 0 4.136193 5.705671 0.371700 33 1 0 5.982320 8.833429 2.414693 34 1 0 0.856502 6.508474 4.717740 35 1 0 -0.441671 10.492515 4.620422 36 1 0 3.768364 8.308184 6.712433 37 1 0 0.512347 4.671924 9.358880 38 1 0 0.303224 5.402197 11.508150 39 1 0 -0.386313 6.377929 13.651299 40 1 0 0.826279 10.271033 12.275741 41 1 0 1.507839 9.282470 10.111289 42 1 0 5.362890 8.117169 4.807495 43 1 0 5.603928 6.360696 4.906200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231457 0.000000 3 F 5.948966 5.305168 0.000000 4 O 2.854330 4.919083 4.232073 0.000000 5 H 3.745951 5.075991 4.344174 0.978030 0.000000 6 N 7.611198 6.963889 4.049372 4.816806 4.108809 7 N 5.598181 5.951030 4.028235 2.745088 1.927983 8 N 5.648437 6.162447 2.988135 2.949826 2.510390 9 N 2.566246 5.587010 5.268161 4.211308 5.162653 10 N 9.353910 11.581476 12.161804 11.763907 12.726300 11 C 6.850161 6.448835 4.490005 4.014943 3.157468 12 C 6.913933 6.762304 3.023935 4.249157 3.759794 13 C 4.685426 6.134485 2.785493 2.416325 2.488727 14 C 3.358481 4.912901 2.985128 1.375062 1.905432 15 C 3.724360 3.689405 2.414471 2.490444 2.933862 16 C 3.613665 2.338417 3.612194 2.801643 3.142023 17 C 4.725971 1.343298 4.000742 4.125562 4.354807 18 C 5.644470 2.402620 3.561236 5.044564 5.308400 19 C 5.844960 3.593390 2.339709 4.875356 5.119631 20 C 5.124666 4.060682 1.350444 3.803881 4.058304 21 C 2.868187 4.872554 3.223396 2.398489 3.203281 22 C 1.742183 5.014292 4.636935 2.912893 3.868620 23 C 1.714142 6.006409 7.028471 4.523032 5.440755 24 C 2.542422 6.114143 6.595051 4.952393 5.915175 25 C 3.988905 7.097165 7.626439 6.409293 7.373397 26 C 4.704673 8.064104 8.974674 7.375140 8.331251 27 C 6.079918 9.110630 10.005643 8.709596 9.670479 28 C 6.765782 9.303240 9.870872 9.180353 10.143839 29 C 6.299467 8.490044 8.669293 8.434096 9.383415 30 C 4.982992 7.357689 7.463965 7.048825 7.997409 31 C 8.196532 10.545125 11.121318 10.608422 11.571304 32 H 7.363508 6.701032 5.454970 4.593859 3.651622 33 H 7.417007 7.259743 2.768437 4.940380 4.604089 34 H 3.020615 2.591093 4.493955 2.424942 2.778098 35 H 6.291251 2.659456 4.490149 6.026377 6.333143 36 H 3.732749 5.618639 2.992989 3.325676 4.054931 37 H 2.445717 6.607871 8.067887 5.293516 6.157176 38 H 4.431921 8.174936 9.332137 7.230924 8.160695 39 H 6.776401 9.925053 11.027164 9.501274 10.452752 40 H 7.123150 8.892801 8.793774 9.049771 9.977879 41 H 4.920635 6.858298 6.525627 6.602163 7.518661 42 H 5.269222 6.508579 2.253912 3.352112 3.524846 43 H 4.697213 6.960618 3.827636 2.595290 2.697687 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172148 6.618131 6.149447 0.000000 10 N 15.664425 14.235032 13.683037 7.618701 0.000000 11 C 1.355069 1.320910 2.090699 7.804106 15.399168 12 C 1.323237 2.200125 1.340129 7.187606 14.595830 13 C 3.609585 2.432506 1.452938 4.918337 12.383462 14 C 4.478111 2.869375 2.437351 3.778471 11.382331 15 C 4.909365 3.725686 3.280595 3.576801 10.924640 16 C 5.524346 4.199436 4.191686 3.976472 11.032978 17 C 6.095244 5.139294 5.118087 4.764540 11.224860 18 C 6.355205 5.807508 5.486896 5.031298 11.069825 19 C 5.625706 5.332507 4.734321 4.992557 11.295055 20 C 4.743288 4.251239 3.527683 4.467737 11.368225 21 C 5.769308 4.326869 3.756205 2.409185 9.955715 22 C 7.077426 5.391930 5.045228 1.301689 8.877472 23 C 9.189596 7.256612 7.183147 2.307332 7.766940 24 C 9.292264 7.565843 7.256872 1.377061 6.865309 25 C 10.617236 8.978937 8.586917 2.459753 5.389526 26 C 11.798392 10.040376 9.745784 3.737212 4.831661 27 C 13.030466 11.342078 10.983451 4.876971 3.509228 28 C 13.200051 11.688756 11.194572 5.074853 2.595162 29 C 12.164452 10.800300 10.209816 4.230241 3.509736 30 C 10.839108 9.426865 8.869281 2.846748 4.832367 31 C 14.557299 13.094539 12.565419 6.476634 1.159973 32 H 2.151206 2.100229 3.131406 8.553538 16.144760 33 H 2.151200 3.228109 2.128583 7.335250 14.519720 34 H 5.849464 4.195947 4.458646 4.070838 11.131266 35 H 7.382836 6.887208 6.571011 5.484855 10.805900 36 H 6.016434 4.872836 4.029797 2.577026 9.736824 37 H 10.051496 8.035476 8.076201 3.350291 7.729559 38 H 11.845670 9.956248 9.789143 4.091138 5.632926 39 H 13.941893 12.180168 11.882240 5.839036 3.492051 40 H 12.477067 11.273037 10.588456 4.863076 3.493075 41 H 10.060453 8.800984 8.150075 2.481232 5.648194 42 H 3.934327 3.308063 2.069321 4.967475 12.172957 43 H 4.156042 2.792291 2.085226 5.151638 12.515880 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054218 3.612489 1.517849 0.000000 15 C 4.643879 4.113316 2.696292 1.578214 0.000000 16 C 5.019883 5.026202 3.890677 2.589577 1.476067 17 C 5.722288 5.709568 4.983859 3.826417 2.448061 18 C 6.285175 5.841613 5.305664 4.376422 2.812230 19 C 5.786286 4.941114 4.521191 3.907065 2.443122 20 C 4.862680 3.895202 3.188228 2.690086 1.466997 21 C 5.469354 4.784974 2.599136 1.466883 1.586773 22 C 6.605687 6.171343 3.887938 2.619228 2.679641 23 C 8.505085 8.404250 6.089243 4.792303 4.887807 24 C 8.790919 8.375325 6.051312 4.834472 4.712222 25 C 10.188128 9.646278 7.337348 6.189695 5.936758 26 C 11.279247 10.864702 8.500966 7.333019 7.178236 27 C 12.568697 12.057441 9.712217 8.584525 8.343521 28 C 12.871406 12.165552 9.908228 8.852393 8.461403 29 C 11.936532 11.098571 8.937216 7.939762 7.445960 30 C 10.573480 9.795285 7.608315 6.570255 6.116999 31 C 14.266335 13.501973 11.270419 10.247481 9.815250 32 H 1.080245 3.137527 4.463126 4.870423 5.410224 33 H 3.151424 1.079549 2.875715 4.061950 4.424693 34 H 5.110409 5.455727 4.160145 2.758203 2.217381 35 H 7.335747 6.888193 6.353200 5.387879 3.813751 36 H 5.941076 4.879923 2.756726 2.175001 2.211920 37 H 9.280152 9.328797 7.030873 5.733099 5.866243 38 H 11.216604 10.978354 8.584887 7.386910 7.378045 39 H 13.423143 12.993602 10.616750 9.475889 9.293480 40 H 12.357261 11.378025 9.332461 8.420153 7.824410 41 H 9.894178 8.989407 6.914622 5.949785 5.387195 42 H 4.146698 2.666766 1.086037 2.177897 2.916770 43 H 3.904404 3.175925 1.092796 2.119447 3.567872 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785159 2.390196 1.354046 0.000000 20 C 2.439447 2.727616 2.345796 1.339294 0.000000 21 C 2.638986 3.742332 4.076680 3.661501 2.644527 22 C 3.097737 4.147755 4.668013 4.602249 3.857232 23 C 4.748950 5.610003 6.343807 6.642708 6.123823 24 C 4.808055 5.544311 5.973676 6.150936 5.718843 25 C 6.038881 6.588606 6.825935 7.026532 6.757699 26 C 7.156949 7.707729 8.054262 8.350409 8.086729 27 C 8.342167 8.780344 8.992503 9.290749 9.130268 28 C 8.568610 8.887007 8.872288 9.091976 9.040930 29 C 7.669852 7.946208 7.782716 7.900491 7.881815 30 C 6.363597 6.745886 6.682883 6.777697 6.652466 31 C 9.923256 10.164517 10.064249 10.287790 10.312211 32 H 5.544265 6.168045 6.856836 6.517149 5.702508 33 H 5.512108 6.110932 5.997881 4.916343 3.919870 34 H 1.082051 2.112316 3.396578 3.867138 3.430225 35 H 3.310414 2.180516 1.088827 2.160923 3.326602 36 H 3.477727 4.396291 4.396008 3.718030 2.708864 37 H 5.580131 6.386610 7.207321 7.611506 7.135606 38 H 7.261669 7.903513 8.429252 8.778377 8.433444 39 H 9.228150 9.676695 9.959625 10.308098 10.138950 40 H 8.126499 8.297788 7.947299 7.989917 8.069313 41 H 5.770496 6.111960 5.894032 5.864644 5.761120 42 H 4.309612 5.251496 5.279618 4.283273 2.976400 43 H 4.675731 5.871780 6.293813 5.559833 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423784 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539505 1.475935 0.000000 26 C 6.093806 4.721012 3.028239 2.508316 1.400633 27 C 7.279749 5.973817 4.409478 3.779535 2.421901 28 C 7.451847 6.309451 5.208957 4.270171 2.794365 29 C 6.493210 5.522122 4.950426 3.765461 2.422087 30 C 5.133523 4.137291 3.768414 2.486354 1.400079 31 C 8.830036 7.727391 6.620009 5.705344 4.229553 32 H 6.294359 7.318601 9.048274 9.452932 10.877872 33 H 5.002242 6.455603 8.792017 8.602597 9.778919 34 H 2.952361 3.060898 4.297660 4.659862 5.983227 35 H 4.927928 5.331155 6.761859 6.306796 6.970244 36 H 1.085131 2.130474 4.480404 3.914641 4.954090 37 H 4.931762 3.482783 1.080100 2.211423 2.943386 38 H 6.288178 4.840218 2.737295 2.738096 2.162791 39 H 8.220331 6.865026 5.070497 4.653082 3.404440 40 H 6.954336 6.157918 5.889741 4.632840 3.404759 41 H 4.485466 3.744873 4.035453 2.679306 2.147746 42 H 2.758864 4.154232 6.485642 6.219509 7.373712 43 H 3.083530 4.120941 6.096067 6.161585 7.454327 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426021 1.399189 0.000000 30 C 2.413314 2.788211 2.407791 1.386020 0.000000 31 C 3.719863 2.453843 1.435189 2.454105 3.720310 32 H 11.911976 13.226827 13.596522 12.710784 11.338618 33 H 11.050323 12.174984 12.169228 11.033956 9.785804 34 H 6.956751 8.214978 8.615695 7.862023 6.537086 35 H 8.152255 8.969750 8.756919 7.676576 6.709728 36 H 6.255715 7.326185 7.329000 6.260303 4.972572 37 H 2.922398 4.252342 5.282167 5.303539 4.304207 38 H 1.084250 2.131071 3.384593 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408164 2.157029 1.084043 2.147453 41 H 3.392823 3.871483 3.392098 2.144413 1.083305 42 H 8.613886 9.736809 9.785109 8.719100 7.450799 43 H 8.520679 9.749971 10.035700 9.154745 7.836445 31 32 33 34 35 31 C 0.000000 32 H 15.003781 0.000000 33 H 13.457999 4.167118 0.000000 34 H 10.001869 5.503538 6.081401 0.000000 35 H 9.858361 7.869076 6.991814 4.191337 0.000000 36 H 8.647196 6.863911 4.862926 3.961906 5.183841 37 H 6.621742 9.745270 9.770386 5.003153 7.565871 38 H 4.582883 11.781523 11.256840 6.902148 8.596919 39 H 2.675765 14.044670 13.147254 9.020539 9.924194 40 H 2.676336 13.172102 11.220149 8.442817 7.762775 41 H 4.595761 10.703333 8.914046 6.099973 5.951002 42 H 11.094136 5.195805 2.573368 4.785759 6.274568 43 H 11.400959 4.810924 3.530608 4.753463 7.328224 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591727 2.279560 0.000000 39 H 8.314751 4.705625 2.453692 0.000000 40 H 6.592347 6.321127 4.956646 4.303347 0.000000 41 H 4.196597 4.776427 4.296375 4.955385 2.475203 42 H 2.491544 7.490833 8.824402 10.690705 8.999704 43 H 3.228697 6.971550 8.520677 10.600003 9.613886 41 42 43 41 H 0.000000 42 H 6.659548 0.000000 43 H 7.239314 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259641 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9816834579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9475323283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000003 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1698 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1796 1304. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001179 -0.000000454 -0.000000126 2 9 -0.000000133 -0.000001604 0.000000139 3 9 -0.000001000 0.000001263 -0.000000061 4 8 0.000001297 0.000000999 -0.000000138 5 1 0.000001215 0.000000771 -0.000000063 6 7 0.000000207 0.000002202 -0.000000170 7 7 0.000000777 0.000001515 -0.000000130 8 7 0.000000162 0.000001796 -0.000000074 9 7 0.000000140 -0.000000154 0.000000010 10 7 -0.000000871 -0.000001932 0.000000145 11 6 0.000000541 0.000001460 0.000000206 12 6 -0.000000288 0.000001905 -0.000000186 13 6 0.000000254 0.000001900 -0.000000149 14 6 -0.000000285 -0.000000347 -0.000000093 15 6 0.000000187 0.000000852 0.000000269 16 6 -0.000000143 -0.000000388 0.000000010 17 6 -0.000000696 -0.000001375 -0.000000111 18 6 -0.000001210 -0.000000434 0.000000127 19 6 -0.000001682 -0.000000350 0.000000039 20 6 -0.000001380 0.000000359 0.000000263 21 6 0.000000200 0.000000791 -0.000000345 22 6 0.000000337 0.000000181 0.000000145 23 6 0.000001381 -0.000000671 -0.000000178 24 6 0.000000402 -0.000000590 0.000000017 25 6 0.000000231 -0.000000846 -0.000000039 26 6 0.000000722 -0.000001219 -0.000000150 27 6 0.000000341 -0.000001506 0.000000068 28 6 -0.000000325 -0.000001450 -0.000000004 29 6 -0.000000743 -0.000000981 0.000000091 30 6 -0.000000513 -0.000000917 0.000000056 31 6 -0.000000723 -0.000001687 0.000000233 32 1 0.000000959 0.000001444 -0.000000129 33 1 -0.000000774 0.000002334 0.000000056 34 1 0.000000590 -0.000000640 -0.000000089 35 1 -0.000001623 -0.000001413 0.000000303 36 1 -0.000000400 0.000000840 0.000000158 37 1 0.000001659 -0.000001010 -0.000000143 38 1 0.000001214 -0.000001227 -0.000000082 39 1 0.000000724 -0.000001746 -0.000000040 40 1 -0.000001371 -0.000001041 0.000000191 41 1 -0.000000866 -0.000000536 0.000000104 42 1 -0.000000370 0.000001872 -0.000000005 43 1 0.000000677 0.000002034 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002334 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000102 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 23 31 DE= -1.05D-11 DEPred=-1.25D-11 R= 8.33D-01 Trust test= 8.33D-01 RLast= 4.52D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00200 0.00304 0.00972 0.01072 Eigenvalues --- 0.01203 0.01470 0.01521 0.01562 0.01796 Eigenvalues --- 0.01836 0.01886 0.01953 0.02000 0.02095 Eigenvalues --- 0.02102 0.02151 0.02157 0.02176 0.02187 Eigenvalues --- 0.02197 0.02212 0.02225 0.02255 0.02356 Eigenvalues --- 0.02424 0.02464 0.02494 0.02529 0.02619 Eigenvalues --- 0.02799 0.03313 0.04878 0.05151 0.05258 Eigenvalues --- 0.05544 0.05795 0.06578 0.06629 0.07313 Eigenvalues --- 0.07779 0.08118 0.09160 0.09927 0.12198 Eigenvalues --- 0.13029 0.15323 0.15841 0.15962 0.15982 Eigenvalues --- 0.15998 0.16003 0.16006 0.16012 0.16121 Eigenvalues --- 0.16691 0.17440 0.17838 0.20720 0.21239 Eigenvalues --- 0.21997 0.22339 0.22739 0.22967 0.23834 Eigenvalues --- 0.23966 0.24226 0.24469 0.24679 0.24969 Eigenvalues --- 0.25007 0.25043 0.25674 0.25936 0.26824 Eigenvalues --- 0.29019 0.30156 0.30593 0.31356 0.32107 Eigenvalues --- 0.33242 0.33944 0.34494 0.34822 0.35004 Eigenvalues --- 0.35080 0.35147 0.35282 0.35376 0.35416 Eigenvalues --- 0.35443 0.35512 0.35598 0.35754 0.35873 Eigenvalues --- 0.35948 0.36078 0.37156 0.40189 0.40628 Eigenvalues --- 0.41966 0.42560 0.43684 0.45823 0.46490 Eigenvalues --- 0.46716 0.47825 0.48075 0.48927 0.49670 Eigenvalues --- 0.50657 0.51256 0.51768 0.52971 0.53776 Eigenvalues --- 0.55947 0.57059 0.57425 0.58018 0.60728 Eigenvalues --- 0.64373 0.66498 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.56533401D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21300 0.78700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 0.00000 2.53847 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 0.00000 -0.00000 0.00000 2.59849 R7 2.56071 0.00000 -0.00000 0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 0.00000 2.49616 R11 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R12 2.74565 -0.00000 0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 0.00000 -0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 -0.00000 2.19203 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 -0.00000 0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 0.00000 -0.00000 2.06508 R21 2.98239 0.00000 -0.00000 0.00000 0.00000 2.98239 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99857 0.00000 0.00000 -0.00000 -0.00000 2.99857 R26 2.54563 -0.00000 -0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 0.00000 0.00000 2.55878 R30 2.05758 -0.00000 -0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 -0.00000 0.00000 0.00000 2.53090 R32 2.79179 0.00000 -0.00000 0.00000 -0.00000 2.79179 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 0.00000 0.00000 -0.00000 0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 0.00000 2.04830 R43 2.64408 0.00000 -0.00000 0.00000 -0.00000 2.64408 R44 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 -0.00000 0.00000 1.55426 A2 1.86631 -0.00000 -0.00000 0.00000 0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 0.00000 -0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 -0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 -0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21302 0.00000 -0.00000 0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 0.00000 0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 0.00000 0.00000 1.90544 A18 1.96291 -0.00000 0.00000 -0.00000 0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 0.00000 -0.00000 1.87510 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97559 -0.00000 -0.00000 0.00000 -0.00000 1.97559 A22 2.00369 0.00000 -0.00000 0.00000 -0.00000 2.00369 A23 2.00859 0.00000 -0.00000 0.00000 -0.00000 2.00858 A24 2.11376 -0.00000 0.00000 -0.00000 0.00000 2.11376 A25 2.11353 -0.00000 0.00000 -0.00000 0.00000 2.11353 A26 2.02314 -0.00000 0.00000 -0.00000 -0.00000 2.02314 A27 2.16535 0.00000 -0.00000 0.00000 -0.00000 2.16535 A28 1.95420 -0.00000 -0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 0.00000 -0.00000 0.00000 2.07611 A30 2.09335 0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 -0.00000 0.00000 0.00000 2.08358 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A36 2.08462 -0.00000 -0.00000 0.00000 0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 0.00000 0.00000 2.04537 A38 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 0.00000 0.00000 -0.00000 -0.00000 2.16492 A40 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 0.00000 0.00000 2.11162 A44 2.19298 -0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02661 0.00000 -0.00000 0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 -0.00000 0.00000 2.12818 A47 1.92587 0.00000 0.00000 -0.00000 0.00000 1.92587 A48 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A49 1.99239 0.00000 -0.00000 0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 -0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 0.00000 -0.00000 0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 -0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 -0.00000 0.00000 2.08850 A65 2.09892 0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 0.00000 -0.00000 0.00000 2.09239 A69 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 -0.00000 0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 -0.00000 0.00000 -0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 -0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 -0.00000 0.00000 -0.00000 3.14163 A77 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 0.00000 0.00638 D2 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D3 -0.00739 -0.00000 -0.00000 0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84887 -0.00000 -0.00000 0.00000 -0.00000 -0.84887 D6 1.67851 0.00000 -0.00000 0.00000 -0.00000 1.67851 D7 2.90044 0.00000 -0.00000 0.00000 -0.00000 2.90044 D8 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 0.00000 0.00000 -0.00000 0.00000 0.00694 D11 -3.13288 -0.00000 -0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D13 3.11766 0.00000 0.00000 -0.00000 -0.00000 3.11766 D14 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D17 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11937 -0.00000 -0.00000 0.00000 0.00000 -3.11937 D19 0.02053 -0.00000 -0.00000 0.00000 0.00000 0.02053 D20 -0.84137 0.00000 0.00000 -0.00000 -0.00000 -0.84137 D21 -2.99578 -0.00000 0.00000 -0.00000 -0.00000 -2.99578 D22 1.21453 0.00000 0.00000 -0.00000 -0.00000 1.21453 D23 2.27154 0.00000 0.00000 -0.00000 -0.00000 2.27154 D24 0.11713 0.00000 0.00000 -0.00000 -0.00000 0.11713 D25 -1.95575 0.00000 0.00000 -0.00000 -0.00000 -1.95575 D26 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 0.00000 -0.00000 -3.12992 D28 -0.00250 0.00000 0.00000 -0.00000 -0.00000 -0.00250 D29 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 0.00000 -0.00000 0.00000 1.17823 D31 -1.30600 -0.00000 0.00000 -0.00000 0.00000 -1.30600 D32 -2.61178 -0.00000 -0.00000 0.00000 0.00000 -2.61178 D33 -2.99333 0.00000 0.00000 -0.00000 0.00000 -2.99333 D34 0.80563 -0.00000 0.00000 -0.00000 0.00000 0.80563 D35 -0.50016 0.00000 -0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00000 0.00000 -0.89629 D37 2.90267 -0.00000 0.00000 -0.00000 0.00000 2.90267 D38 1.59688 0.00000 -0.00000 0.00000 0.00000 1.59689 D39 -0.03236 0.00000 -0.00000 0.00000 -0.00000 -0.03236 D40 -2.58344 0.00000 -0.00000 0.00000 -0.00000 -2.58344 D41 2.44211 0.00000 -0.00000 -0.00000 -0.00000 2.44211 D42 -0.10897 0.00000 -0.00000 0.00000 -0.00000 -0.10897 D43 0.08146 -0.00000 0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 0.00000 -0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 -0.00000 0.00000 -2.40038 D46 0.19697 -0.00000 0.00000 -0.00000 -0.00000 0.19697 D47 -2.87261 -0.00000 -0.00001 0.00001 0.00000 -2.87261 D48 0.28530 -0.00000 -0.00000 0.00001 0.00000 0.28530 D49 -0.25156 -0.00000 -0.00001 0.00001 0.00000 -0.25156 D50 2.90635 -0.00000 -0.00000 0.00000 0.00000 2.90635 D51 2.31319 0.00000 -0.00001 0.00001 0.00000 2.31319 D52 -0.81209 0.00000 -0.00001 0.00001 0.00000 -0.81209 D53 0.01598 -0.00000 0.00001 -0.00001 -0.00000 0.01598 D54 3.06220 -0.00000 0.00001 -0.00001 -0.00000 3.06220 D55 -2.55518 0.00000 0.00001 -0.00001 -0.00000 -2.55518 D56 0.49104 0.00000 0.00000 -0.00001 -0.00000 0.49104 D57 1.16963 0.00000 0.00001 -0.00001 -0.00000 1.16963 D58 -2.06733 0.00000 0.00001 -0.00001 -0.00000 -2.06733 D59 -0.23755 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57425 -0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 -0.00000 -0.00000 0.00000 -0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 0.00000 -0.00000 -0.05591 D63 3.12858 0.00000 0.00000 -0.00000 -0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02951 0.00000 0.00000 -0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 -0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 -0.00000 -0.00000 -2.85083 D68 0.45756 0.00000 0.00000 -0.00000 -0.00000 0.45756 D69 0.48154 0.00000 0.00000 -0.00000 -0.00000 0.48154 D70 -2.49326 0.00000 0.00000 -0.00000 -0.00000 -2.49326 D71 -0.24881 -0.00000 -0.00000 0.00000 0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 0.00000 0.00000 2.71496 D73 2.79693 -0.00000 -0.00001 0.00001 0.00000 2.79693 D74 -0.24643 -0.00000 -0.00000 0.00000 -0.00000 -0.24643 D75 -0.04918 -0.00000 -0.00001 -0.00000 -0.00001 -0.04919 D76 3.07539 -0.00000 -0.00001 -0.00000 -0.00001 3.07539 D77 1.28784 -0.00000 -0.00001 -0.00000 -0.00001 1.28783 D78 -1.87077 -0.00000 -0.00001 0.00000 -0.00001 -1.87078 D79 -2.66726 -0.00000 -0.00001 -0.00000 -0.00001 -2.66727 D80 0.45731 -0.00000 -0.00001 -0.00000 -0.00001 0.45731 D81 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D82 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 -0.00000 0.00000 -0.00000 0.00940 D85 -2.95241 -0.00000 -0.00000 -0.00001 -0.00001 -2.95242 D86 0.18981 -0.00000 -0.00000 -0.00001 -0.00001 0.18980 D87 0.19974 -0.00000 -0.00000 -0.00001 -0.00001 0.19972 D88 -2.94123 -0.00000 -0.00000 -0.00001 -0.00001 -2.94124 D89 -3.13195 0.00000 0.00000 -0.00000 -0.00000 -3.13195 D90 0.02183 -0.00000 -0.00000 -0.00000 -0.00000 0.02183 D91 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D94 -0.00642 -0.00000 -0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14022 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D103 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D104 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 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 0.000011 0.000004 NO Predicted change in Energy=-1.609715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730801 5.239318 7.315608 2 9 0 -1.079504 8.016998 3.887087 3 9 0 3.945428 9.708237 4.073023 4 8 0 3.113670 5.632041 4.849711 5 1 0 3.280763 5.418304 3.910063 6 7 0 5.201801 7.490056 0.926815 7 7 0 4.345825 6.050944 2.432724 8 7 0 4.955714 7.084423 3.061154 9 7 0 2.068323 7.504056 8.474338 10 7 0 -0.544676 9.412633 15.371742 11 6 0 4.517538 6.343123 1.156029 12 6 0 5.455009 7.929698 2.148926 13 6 0 4.961422 7.152148 4.512501 14 6 0 3.563675 6.915111 5.054703 15 6 0 2.451257 8.030364 4.957254 16 6 0 1.093625 7.559644 4.619568 17 6 0 0.155054 8.435502 4.211390 18 6 0 0.398044 9.853916 4.350945 19 6 0 1.687897 10.265470 4.332413 20 6 0 2.695007 9.394189 4.474918 21 6 0 3.121736 7.536343 6.307902 22 6 0 2.340410 6.870448 7.370299 23 6 0 1.069803 5.464137 8.881117 24 6 0 1.347519 6.719541 9.346850 25 6 0 0.942853 7.281668 10.650170 26 6 0 0.410129 6.470419 11.660048 27 6 0 0.023828 7.013307 12.874800 28 6 0 0.172646 8.387154 13.098263 29 6 0 0.710390 9.207543 12.100504 30 6 0 1.091077 8.653329 10.888491 31 6 0 -0.223958 8.954230 14.355600 32 1 0 4.136204 5.705668 0.371704 33 1 0 5.982315 8.833436 2.414696 34 1 0 0.856504 6.508468 4.717734 35 1 0 -0.441682 10.492504 4.620406 36 1 0 3.768356 8.308190 6.712433 37 1 0 0.512338 4.671928 9.358877 38 1 0 0.303195 5.402202 11.508141 39 1 0 -0.386335 6.377933 13.651292 40 1 0 0.826314 10.271027 12.275757 41 1 0 1.507866 9.282466 10.111302 42 1 0 5.362887 8.117176 4.807498 43 1 0 5.603929 6.360704 4.906205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231450 0.000000 3 F 5.948964 5.305168 0.000000 4 O 2.854331 4.919083 4.232073 0.000000 5 H 3.745952 5.075989 4.344175 0.978030 0.000000 6 N 7.611198 6.963883 4.049373 4.816806 4.108809 7 N 5.598182 5.951028 4.028237 2.745088 1.927983 8 N 5.648438 6.162444 2.988136 2.949826 2.510390 9 N 2.566246 5.587020 5.268160 4.211308 5.162653 10 N 9.353911 11.581499 12.161803 11.763907 12.726301 11 C 6.850161 6.448831 4.490007 4.014943 3.157468 12 C 6.913933 6.762299 3.023935 4.249157 3.759793 13 C 4.685429 6.134484 2.785493 2.416325 2.488727 14 C 3.358482 4.912901 2.985127 1.375062 1.905432 15 C 3.724357 3.689405 2.414470 2.490444 2.933861 16 C 3.613660 2.338416 3.612194 2.801642 3.142022 17 C 4.725965 1.343298 4.000742 4.125562 4.354806 18 C 5.644465 2.402620 3.561236 5.044563 5.308399 19 C 5.844955 3.593390 2.339709 4.875356 5.119631 20 C 5.124663 4.060682 1.350444 3.803881 4.058304 21 C 2.868187 4.872555 3.223395 2.398489 3.203281 22 C 1.742183 5.014295 4.636934 2.912893 3.868620 23 C 1.714142 6.006409 7.028469 4.523032 5.440756 24 C 2.542422 6.114151 6.595050 4.952394 5.915176 25 C 3.988905 7.097177 7.626438 6.409294 7.373398 26 C 4.704673 8.064107 8.974673 7.375141 8.331252 27 C 6.079919 9.110638 10.005642 8.709597 9.670480 28 C 6.765783 9.303260 9.870871 9.180353 10.143840 29 C 6.299467 8.490073 8.669292 8.434096 9.383415 30 C 4.982992 7.357716 7.463963 7.048825 7.997410 31 C 8.196532 10.545147 11.121317 10.608422 11.571304 32 H 7.363508 6.701028 5.454972 4.593859 3.651622 33 H 7.417007 7.259738 2.768436 4.940380 4.604088 34 H 3.020610 2.591093 4.493955 2.424942 2.778097 35 H 6.291245 2.659456 4.490149 6.026376 6.333142 36 H 3.732750 5.618640 2.992987 3.325675 4.054930 37 H 2.445717 6.607869 8.067885 5.293517 6.157177 38 H 4.431921 8.174929 9.332136 7.230925 8.160696 39 H 6.776401 9.925055 11.027163 9.501275 10.452753 40 H 7.123150 8.892838 8.793773 9.049771 9.977879 41 H 4.920636 6.858334 6.525626 6.602163 7.518662 42 H 5.269225 6.508579 2.253912 3.352112 3.524846 43 H 4.697217 6.960617 3.827636 2.595290 2.697687 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172147 6.618131 6.149446 0.000000 10 N 15.664425 14.235032 13.683034 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804106 15.399169 12 C 1.323237 2.200125 1.340129 7.187604 14.595827 13 C 3.609585 2.432506 1.452938 4.918335 12.383457 14 C 4.478111 2.869376 2.437351 3.778471 11.382331 15 C 4.909364 3.725686 3.280595 3.576804 10.924644 16 C 5.524343 4.199436 4.191684 3.976479 11.032989 17 C 6.095240 5.139293 5.118085 4.764548 11.224877 18 C 6.355201 5.807507 5.486894 5.031306 11.069842 19 C 5.625703 5.332507 4.734321 4.992562 11.295065 20 C 4.743287 4.251240 3.527683 4.467739 11.368230 21 C 5.769307 4.326870 3.756205 2.409185 9.955714 22 C 7.077425 5.391931 5.045228 1.301689 8.877472 23 C 9.189596 7.256613 7.183147 2.307332 7.766941 24 C 9.292264 7.565844 7.256872 1.377061 6.865309 25 C 10.617236 8.978938 8.586916 2.459752 5.389526 26 C 11.798392 10.040377 9.745785 3.737213 4.831661 27 C 13.030466 11.342079 10.983452 4.876972 3.509228 28 C 13.200050 11.688756 11.194570 5.074852 2.595162 29 C 12.164451 10.800300 10.209813 4.230240 3.509736 30 C 10.839107 9.426865 8.869278 2.846747 4.832367 31 C 14.557298 13.094539 12.565417 6.476634 1.159973 32 H 2.151205 2.100229 3.131405 8.553539 16.144763 33 H 2.151200 3.228109 2.128583 7.335248 14.519715 34 H 5.849461 4.195946 4.458644 4.070845 11.131278 35 H 7.382832 6.887208 6.571010 5.484864 10.805922 36 H 6.016434 4.872836 4.029797 2.577025 9.736820 37 H 10.051496 8.035477 8.076202 3.350291 7.729561 38 H 11.845671 9.956250 9.789146 4.091139 5.632926 39 H 13.941893 12.180170 11.882241 5.839037 3.492051 40 H 12.477065 11.273036 10.588451 4.863074 3.493075 41 H 10.060451 8.800983 8.150070 2.481230 5.648194 42 H 3.934327 3.308063 2.069321 4.967473 12.172952 43 H 4.156042 2.792290 2.085226 5.151635 12.515873 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054218 3.612488 1.517849 0.000000 15 C 4.643879 4.113315 2.696293 1.578214 0.000000 16 C 5.019881 5.026199 3.890677 2.589577 1.476067 17 C 5.722285 5.709564 4.983858 3.826417 2.448061 18 C 6.285173 5.841609 5.305664 4.376422 2.812230 19 C 5.786285 4.941111 4.521192 3.907065 2.443122 20 C 4.862680 3.895200 3.188228 2.690086 1.466997 21 C 5.469353 4.784973 2.599137 1.466883 1.586773 22 C 6.605687 6.171342 3.887938 2.619228 2.679642 23 C 8.505086 8.404250 6.089244 4.792303 4.887806 24 C 8.790919 8.375324 6.051312 4.834472 4.712224 25 C 10.188128 9.646276 7.337347 6.189695 5.936761 26 C 11.279248 10.864702 8.500968 7.333020 7.178237 27 C 12.568698 12.057440 9.712217 8.584525 8.343522 28 C 12.871406 12.165550 9.908225 8.852392 8.461406 29 C 11.936533 11.098568 8.937210 7.939761 7.445965 30 C 10.573481 9.795281 7.608309 6.570253 6.117005 31 C 14.266336 13.501971 11.270415 10.247480 9.815255 32 H 1.080245 3.137527 4.463126 4.870423 5.410224 33 H 3.151424 1.079549 2.875715 4.061949 4.424691 34 H 5.110407 5.455724 4.160144 2.758203 2.217381 35 H 7.335744 6.888189 6.353200 5.387879 3.813751 36 H 5.941076 4.879923 2.756726 2.175001 2.211920 37 H 9.280152 9.328797 7.030875 5.733100 5.866241 38 H 11.216605 10.978357 8.584891 7.386913 7.378044 39 H 13.423144 12.993602 10.616752 9.475890 9.293480 40 H 12.357262 11.378020 9.332452 8.420151 7.824417 41 H 9.894179 8.989402 6.914613 5.949783 5.387204 42 H 4.146698 2.666766 1.086037 2.177897 2.916771 43 H 3.904404 3.175926 1.092796 2.119447 3.567872 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785159 2.390197 1.354046 0.000000 20 C 2.439447 2.727616 2.345796 1.339294 0.000000 21 C 2.638986 3.742333 4.076681 3.661501 2.644526 22 C 3.097739 4.147757 4.668015 4.602250 3.857232 23 C 4.748950 5.610003 6.343806 6.642707 6.123821 24 C 4.808059 5.544317 5.973681 6.150939 5.718844 25 C 6.038888 6.588616 6.825944 7.026537 6.757701 26 C 7.156951 7.707732 8.054264 8.350410 8.086729 27 C 8.342171 8.780350 8.992508 9.290752 9.130269 28 C 8.568620 8.887022 8.872302 9.091984 9.040934 29 C 7.669867 7.946230 7.782739 7.900505 7.881821 30 C 6.363612 6.745908 6.682904 6.777710 6.652472 31 C 9.923267 10.164533 10.064265 10.287800 10.312216 32 H 5.544264 6.168042 6.856834 6.517148 5.702509 33 H 5.512104 6.110928 5.997877 4.916339 3.919867 34 H 1.082051 2.112316 3.396578 3.867138 3.430225 35 H 3.310414 2.180515 1.088827 2.160923 3.326602 36 H 3.477727 4.396291 4.396009 3.718031 2.708864 37 H 5.580130 6.386608 7.207318 7.611504 7.135604 38 H 7.261665 7.903508 8.429246 8.778374 8.433442 39 H 9.228151 9.676696 9.959626 10.308099 10.138950 40 H 8.126518 8.297817 7.947329 7.989936 8.069321 41 H 5.770517 6.111990 5.894062 5.864663 5.761129 42 H 4.309612 5.251496 5.279619 4.283273 2.976400 43 H 4.675731 5.871780 6.293813 5.559834 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423784 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539505 1.475935 0.000000 26 C 6.093807 4.721012 3.028239 2.508316 1.400633 27 C 7.279750 5.973818 4.409478 3.779536 2.421901 28 C 7.451847 6.309451 5.208958 4.270171 2.794365 29 C 6.493208 5.522121 4.950427 3.765461 2.422087 30 C 5.133521 4.137291 3.768415 2.486354 1.400079 31 C 8.830035 7.727390 6.620010 5.705344 4.229553 32 H 6.294359 7.318601 9.048274 9.452933 10.877874 33 H 5.002241 6.455602 8.792017 8.602595 9.778916 34 H 2.952361 3.060900 4.297660 4.659867 5.983234 35 H 4.927929 5.331157 6.761858 6.306803 6.970255 36 H 1.085131 2.130473 4.480404 3.914640 4.954088 37 H 4.931762 3.482783 1.080100 2.211423 2.943387 38 H 6.288181 4.840220 2.737294 2.738097 2.162791 39 H 8.220332 6.865027 5.070496 4.653082 3.404440 40 H 6.954334 6.157917 5.889742 4.632840 3.404759 41 H 4.485463 3.744871 4.035455 2.679306 2.147746 42 H 2.758865 4.154232 6.485643 6.219508 7.373710 43 H 3.083531 4.120941 6.096069 6.161584 7.454324 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426021 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911977 13.226828 13.596524 12.710786 11.338620 33 H 11.050323 12.174983 12.169225 11.033949 9.785799 34 H 6.956753 8.214982 8.615705 7.862038 6.537101 35 H 8.152258 8.969757 8.756937 7.676605 6.709754 36 H 6.255716 7.326185 7.328997 6.260296 4.972565 37 H 2.922397 4.252342 5.282169 5.303542 4.304209 38 H 1.084250 2.131070 3.384593 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613888 9.736808 9.785105 8.719092 7.450792 43 H 8.520680 9.749971 10.035694 9.154735 7.836435 31 32 33 34 35 31 C 0.000000 32 H 15.003783 0.000000 33 H 13.457994 4.167118 0.000000 34 H 10.001880 5.503536 6.081399 0.000000 35 H 9.858382 7.869073 6.991810 4.191337 0.000000 36 H 8.647193 6.863911 4.862925 3.961907 5.183842 37 H 6.621743 9.745271 9.770386 5.003152 7.565868 38 H 4.582883 11.781523 11.256843 6.902144 8.596912 39 H 2.675765 14.044671 13.147254 9.020540 9.924196 40 H 2.676336 13.172105 11.220140 8.442835 7.762813 41 H 4.595761 10.703337 8.914038 6.099993 5.951039 42 H 11.094131 5.195805 2.573368 4.785759 6.274568 43 H 11.400952 4.810924 3.530609 4.753462 7.328224 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591731 2.279556 0.000000 39 H 8.314753 4.705624 2.453691 0.000000 40 H 6.592338 6.321130 4.956646 4.303347 0.000000 41 H 4.196587 4.776430 4.296375 4.955385 2.475203 42 H 2.491544 7.490835 8.824408 10.690707 8.999692 43 H 3.228698 6.971553 8.520684 10.600005 9.613872 41 42 43 41 H 0.000000 42 H 6.659536 0.000000 43 H 7.239300 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259639 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9815431438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9473920183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1796 1304. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2341 1940. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001229 -0.000000453 -0.000000101 2 9 -0.000000133 -0.000001601 0.000000148 3 9 -0.000001011 0.000001267 -0.000000033 4 8 0.000001306 0.000000991 -0.000000185 5 1 0.000001211 0.000000776 -0.000000019 6 7 0.000000152 0.000002210 -0.000000141 7 7 0.000000774 0.000001463 -0.000000165 8 7 0.000000173 0.000001826 -0.000000030 9 7 0.000000088 -0.000000103 -0.000000067 10 7 -0.000000922 -0.000001874 0.000000209 11 6 0.000000526 0.000001492 0.000000191 12 6 -0.000000231 0.000001891 -0.000000249 13 6 0.000000281 0.000001916 -0.000000125 14 6 -0.000000342 -0.000000436 -0.000000068 15 6 0.000000202 0.000000974 0.000000164 16 6 -0.000000110 -0.000000401 0.000000066 17 6 -0.000000723 -0.000001363 -0.000000079 18 6 -0.000001210 -0.000000508 0.000000123 19 6 -0.000001596 -0.000000255 0.000000024 20 6 -0.000001445 0.000000271 0.000000254 21 6 0.000000228 0.000000766 -0.000000297 22 6 0.000000328 0.000000166 0.000000133 23 6 0.000001426 -0.000000704 -0.000000186 24 6 0.000000386 -0.000000609 0.000000029 25 6 0.000000243 -0.000000834 -0.000000031 26 6 0.000000766 -0.000001251 -0.000000109 27 6 0.000000412 -0.000001361 0.000000152 28 6 -0.000000368 -0.000001418 0.000000084 29 6 -0.000000888 -0.000001025 0.000000169 30 6 -0.000000555 -0.000000883 0.000000059 31 6 -0.000000618 -0.000001840 -0.000000039 32 1 0.000000942 0.000001453 -0.000000122 33 1 -0.000000773 0.000002333 0.000000071 34 1 0.000000588 -0.000000625 -0.000000076 35 1 -0.000001636 -0.000001396 0.000000264 36 1 -0.000000402 0.000000839 0.000000150 37 1 0.000001667 -0.000001017 -0.000000132 38 1 0.000001292 -0.000001250 -0.000000061 39 1 0.000000799 -0.000001758 -0.000000041 40 1 -0.000001447 -0.000001048 0.000000139 41 1 -0.000000921 -0.000000522 0.000000063 42 1 -0.000000373 0.000001874 -0.000000006 43 1 0.000000685 0.000002028 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000088 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 23 32 DE= -1.18D-11 DEPred=-1.61D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 2.97D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00236 0.00306 0.00889 0.01074 Eigenvalues --- 0.01193 0.01431 0.01513 0.01558 0.01795 Eigenvalues --- 0.01837 0.01885 0.01932 0.01979 0.02094 Eigenvalues --- 0.02101 0.02121 0.02151 0.02158 0.02186 Eigenvalues --- 0.02197 0.02212 0.02225 0.02247 0.02347 Eigenvalues --- 0.02432 0.02463 0.02489 0.02532 0.02600 Eigenvalues --- 0.02793 0.03322 0.04148 0.05071 0.05276 Eigenvalues --- 0.05540 0.05775 0.06602 0.06620 0.07266 Eigenvalues --- 0.07724 0.08090 0.09080 0.10006 0.12188 Eigenvalues --- 0.12987 0.15056 0.15782 0.15885 0.15963 Eigenvalues --- 0.15983 0.15996 0.16002 0.16006 0.16111 Eigenvalues --- 0.16648 0.17461 0.17792 0.20665 0.21140 Eigenvalues --- 0.21942 0.22146 0.22716 0.22936 0.23812 Eigenvalues --- 0.23965 0.24214 0.24350 0.24612 0.24963 Eigenvalues --- 0.25003 0.25020 0.25748 0.25925 0.26558 Eigenvalues --- 0.29069 0.29872 0.30467 0.31400 0.31985 Eigenvalues --- 0.33216 0.33474 0.34280 0.34782 0.34993 Eigenvalues --- 0.35047 0.35143 0.35259 0.35375 0.35384 Eigenvalues --- 0.35426 0.35476 0.35587 0.35746 0.35786 Eigenvalues --- 0.35942 0.36029 0.36344 0.40169 0.41062 Eigenvalues --- 0.41974 0.42564 0.43838 0.45781 0.46128 Eigenvalues --- 0.46692 0.47872 0.48203 0.48411 0.49582 Eigenvalues --- 0.50220 0.51260 0.51686 0.52717 0.53804 Eigenvalues --- 0.55745 0.56899 0.57084 0.57957 0.60913 Eigenvalues --- 0.64361 0.65798 1.28301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.02565847D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55818 0.44182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 0.00000 -0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 -0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 -0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 -0.00000 0.00000 0.00000 0.00000 1.97559 A22 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A23 2.00858 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A25 2.11353 -0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16535 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A36 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11429 0.00000 0.00000 0.00001 0.00001 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 0.00000 -0.00000 -0.00001 -0.00001 2.11161 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02661 A46 2.12818 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A49 1.99239 0.00000 0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 -0.00000 2.10265 A63 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A76 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 0.00000 0.00000 0.00638 D2 3.13183 -0.00000 -0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 0.00000 0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84887 0.00000 0.00000 -0.00001 -0.00001 -0.84887 D6 1.67851 0.00000 0.00000 -0.00000 -0.00000 1.67850 D7 2.90044 0.00000 0.00000 -0.00000 -0.00000 2.90044 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00001 0.00001 3.11766 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11937 -0.00000 -0.00000 -0.00001 -0.00001 -3.11938 D19 0.02053 -0.00000 -0.00000 -0.00001 -0.00001 0.02052 D20 -0.84137 0.00000 0.00000 0.00002 0.00002 -0.84135 D21 -2.99578 0.00000 0.00000 0.00002 0.00002 -2.99576 D22 1.21453 0.00000 0.00000 0.00002 0.00002 1.21455 D23 2.27154 0.00000 0.00000 0.00003 0.00003 2.27157 D24 0.11713 0.00000 0.00000 0.00003 0.00003 0.11716 D25 -1.95575 0.00000 0.00000 0.00003 0.00003 -1.95572 D26 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 -0.00000 0.00000 -3.12992 D28 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 -0.00000 -0.00000 -0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 -0.00000 -0.00001 -0.00001 -1.30601 D32 -2.61178 0.00000 -0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99333 0.00000 -0.00000 -0.00000 -0.00000 -2.99333 D34 0.80563 -0.00000 -0.00000 -0.00001 -0.00001 0.80562 D35 -0.50016 0.00000 -0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 0.00000 -0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 -0.00000 -0.00001 -0.00001 2.90266 D38 1.59689 0.00000 -0.00000 -0.00001 -0.00001 1.59688 D39 -0.03236 -0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 0.00000 0.00000 0.00001 0.00001 -2.58343 D41 2.44211 -0.00000 0.00000 0.00001 0.00001 2.44212 D42 -0.10897 0.00000 0.00000 0.00001 0.00001 -0.10896 D43 0.08146 0.00000 -0.00000 -0.00000 -0.00000 0.08145 D44 2.67880 -0.00000 -0.00000 -0.00001 -0.00001 2.67880 D45 -2.40038 0.00000 -0.00000 -0.00000 -0.00000 -2.40038 D46 0.19697 -0.00000 0.00000 -0.00000 -0.00000 0.19696 D47 -2.87261 -0.00000 -0.00000 -0.00001 -0.00001 -2.87262 D48 0.28530 -0.00000 -0.00000 -0.00001 -0.00001 0.28529 D49 -0.25156 0.00000 -0.00000 -0.00001 -0.00001 -0.25157 D50 2.90635 0.00000 -0.00000 -0.00001 -0.00001 2.90634 D51 2.31319 0.00000 -0.00000 -0.00001 -0.00001 2.31318 D52 -0.81209 0.00000 -0.00000 -0.00001 -0.00001 -0.81210 D53 0.01598 -0.00000 0.00000 0.00002 0.00002 0.01600 D54 3.06220 -0.00000 0.00000 0.00001 0.00001 3.06221 D55 -2.55518 0.00000 0.00000 0.00002 0.00002 -2.55516 D56 0.49104 -0.00000 0.00000 0.00001 0.00001 0.49105 D57 1.16963 0.00000 0.00000 0.00002 0.00002 1.16966 D58 -2.06733 0.00000 0.00000 0.00001 0.00001 -2.06732 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23755 D60 -2.57425 0.00000 0.00000 0.00000 0.00000 -2.57425 D61 2.28078 0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 -0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 -0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 0.00000 0.00001 0.00001 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49326 0.00000 0.00000 0.00001 0.00001 -2.49325 D71 -0.24881 -0.00000 -0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00001 -0.00001 2.71495 D73 2.79693 -0.00000 -0.00000 -0.00001 -0.00001 2.79692 D74 -0.24643 0.00000 0.00000 -0.00000 -0.00000 -0.24644 D75 -0.04919 0.00000 0.00000 0.00001 0.00001 -0.04918 D76 3.07539 0.00000 0.00000 0.00000 0.00001 3.07540 D77 1.28783 0.00000 0.00000 0.00000 0.00001 1.28784 D78 -1.87078 0.00000 0.00000 0.00000 0.00001 -1.87077 D79 -2.66727 0.00000 0.00000 0.00001 0.00001 -2.66726 D80 0.45731 0.00000 0.00000 0.00001 0.00001 0.45732 D81 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00941 D85 -2.95242 0.00000 0.00000 0.00000 0.00001 -2.95242 D86 0.18980 0.00000 0.00000 0.00000 0.00001 0.18980 D87 0.19972 0.00000 0.00001 0.00000 0.00001 0.19973 D88 -2.94124 0.00000 0.00001 0.00000 0.00001 -2.94124 D89 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D90 0.02183 0.00000 0.00000 -0.00000 0.00000 0.02183 D91 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 -0.00000 0.00000 -0.00000 3.12477 D100 -0.01062 0.00000 -0.00000 0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 0.00000 0.00000 -3.13986 D103 3.13396 -0.00000 -0.00000 0.00000 -0.00000 3.13396 D104 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00446 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00340 D106 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00158 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.905795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730813 5.239314 7.315610 2 9 0 -1.079515 8.017010 3.887126 3 9 0 3.945419 9.708232 4.072989 4 8 0 3.113668 5.632041 4.849705 5 1 0 3.280754 5.418309 3.910055 6 7 0 5.201825 7.490042 0.926810 7 7 0 4.345809 6.050952 2.432717 8 7 0 4.955714 7.084421 3.061148 9 7 0 2.068325 7.504057 8.474336 10 7 0 -0.544695 9.412636 15.371731 11 6 0 4.517538 6.343123 1.156022 12 6 0 5.455034 7.929682 2.148921 13 6 0 4.961420 7.152149 4.512495 14 6 0 3.563674 6.915110 5.054698 15 6 0 2.451259 8.030365 4.957255 16 6 0 1.093622 7.559649 4.619578 17 6 0 0.155047 8.435510 4.211417 18 6 0 0.398041 9.853924 4.350981 19 6 0 1.687895 10.265470 4.332430 20 6 0 2.695007 9.394190 4.474915 21 6 0 3.121741 7.536342 6.307899 22 6 0 2.340416 6.870447 7.370298 23 6 0 1.069813 5.464134 8.881118 24 6 0 1.347524 6.719540 9.346848 25 6 0 0.942853 7.281668 10.650167 26 6 0 0.410139 6.470417 11.660048 27 6 0 0.023833 7.013306 12.874798 28 6 0 0.172636 8.387156 13.098255 29 6 0 0.710372 9.207547 12.100493 30 6 0 1.091063 8.653332 10.888482 31 6 0 -0.223972 8.954232 14.355591 32 1 0 4.136196 5.705673 0.371697 33 1 0 5.982357 8.833410 2.414692 34 1 0 0.856501 6.508472 4.717739 35 1 0 -0.441678 10.492511 4.620465 36 1 0 3.768365 8.308185 6.712431 37 1 0 0.512350 4.671924 9.358879 38 1 0 0.303216 5.402199 11.508145 39 1 0 -0.386323 6.377931 13.651293 40 1 0 0.826286 10.271032 12.275742 41 1 0 1.507846 9.282470 10.111290 42 1 0 5.362883 8.117178 4.807491 43 1 0 5.603929 6.360706 4.906201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231448 0.000000 3 F 5.948974 5.305162 0.000000 4 O 2.854331 4.919087 4.232072 0.000000 5 H 3.745952 5.075995 4.344165 0.978030 0.000000 6 N 7.611207 6.963937 4.049366 4.816812 4.108814 7 N 5.598178 5.951036 4.028212 2.745085 1.927980 8 N 5.648438 6.162464 2.988127 2.949827 2.510392 9 N 2.566246 5.586995 5.268181 4.211310 5.162653 10 N 9.353910 11.581448 12.161828 11.763908 12.726300 11 C 6.850164 6.448863 4.489986 4.014945 3.157469 12 C 6.913941 6.762345 3.023939 4.249163 3.759799 13 C 4.685425 6.134491 2.785495 2.416325 2.488730 14 C 3.358481 4.912903 2.985132 1.375061 1.905430 15 C 3.724358 3.689407 2.414473 2.490444 2.933859 16 C 3.613662 2.338417 3.612190 2.801645 3.142022 17 C 4.725963 1.343298 4.000739 4.125565 4.354810 18 C 5.644460 2.402621 3.561236 5.044566 5.308402 19 C 5.844951 3.593387 2.339710 4.875353 5.119627 20 C 5.124666 4.060682 1.350444 3.803881 4.058300 21 C 2.868187 4.872550 3.223411 2.398491 3.203281 22 C 1.742183 5.014281 4.636950 2.912894 3.868620 23 C 1.714142 6.006392 7.028484 4.523033 5.440756 24 C 2.542422 6.114124 6.595069 4.952395 5.915175 25 C 3.988905 7.097142 7.626460 6.409294 7.373397 26 C 4.704672 8.064077 8.974693 7.375141 8.331252 27 C 6.079918 9.110601 10.005664 8.709597 9.670479 28 C 6.765782 9.303214 9.870895 9.180354 10.143839 29 C 6.299467 8.490022 8.669317 8.434097 9.383414 30 C 4.982992 7.357669 7.463988 7.048826 7.997409 31 C 8.196532 10.545098 11.121342 10.608423 11.571304 32 H 7.363510 6.701057 5.454946 4.593860 3.651622 33 H 7.417018 7.259795 2.768462 4.940388 4.604095 34 H 3.020615 2.591094 4.493949 2.424943 2.778095 35 H 6.291232 2.659460 4.490150 6.026376 6.333144 36 H 3.732748 5.618636 2.993014 3.325676 4.054930 37 H 2.445717 6.607852 8.067899 5.293517 6.157177 38 H 4.431920 8.174908 9.332155 7.230926 8.160696 39 H 6.776400 9.925022 11.027185 9.501275 10.452753 40 H 7.123150 8.892782 8.793799 9.049772 9.977878 41 H 4.920635 6.858283 6.525651 6.602164 7.518661 42 H 5.269221 6.508579 2.253919 3.352112 3.524847 43 H 4.697211 6.960624 3.827639 2.595293 2.697696 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172159 6.618127 6.149449 0.000000 10 N 15.664438 14.235028 13.683038 7.618701 0.000000 11 C 1.355069 1.320910 2.090699 7.804109 15.399171 12 C 1.323237 2.200124 1.340129 7.187616 14.595841 13 C 3.609586 2.432507 1.452938 4.918335 12.383461 14 C 4.478119 2.869370 2.437352 3.778472 11.382333 15 C 4.909384 3.725679 3.280599 3.576800 10.924638 16 C 5.524375 4.199433 4.191694 3.976468 11.032970 17 C 6.095288 5.139297 5.118102 4.764527 11.224839 18 C 6.355252 5.807512 5.486912 5.031280 11.069798 19 C 5.625741 5.332502 4.734330 4.992546 11.295040 20 C 4.743308 4.251230 3.527686 4.467740 11.368227 21 C 5.769317 4.326865 3.756206 2.409186 9.955715 22 C 7.077436 5.391927 5.045230 1.301689 8.877472 23 C 9.189606 7.256609 7.183148 2.307333 7.766940 24 C 9.292275 7.565840 7.256873 1.377061 6.865309 25 C 10.617247 8.978933 8.586919 2.459753 5.389526 26 C 11.798403 10.040373 9.745786 3.737212 4.831660 27 C 13.030477 11.342075 10.983453 4.876972 3.509228 28 C 13.200062 11.688752 11.194574 5.074853 2.595162 29 C 12.164464 10.800296 10.209817 4.230240 3.509736 30 C 10.839120 9.426861 8.869282 2.846748 4.832367 31 C 14.557311 13.094535 12.565420 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553539 16.144761 33 H 2.151200 3.228108 2.128583 7.335265 14.519737 34 H 5.849485 4.195941 4.458650 4.070838 11.131264 35 H 7.382888 6.887214 6.571027 5.484824 10.805853 36 H 6.016443 4.872832 4.029797 2.577027 9.736825 37 H 10.051505 8.035474 8.076202 3.350291 7.729559 38 H 11.845680 9.956246 9.789146 4.091138 5.632925 39 H 13.941904 12.180166 11.882242 5.839036 3.492051 40 H 12.477080 11.273032 10.588457 4.863076 3.493076 41 H 10.060466 8.800979 8.150075 2.481232 5.648194 42 H 3.934327 3.308062 2.069320 4.967473 12.172956 43 H 4.156037 2.792300 2.085226 5.151633 12.515876 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054219 3.612497 1.517849 0.000000 15 C 4.643885 4.113337 2.696291 1.578212 0.000000 16 C 5.019895 5.026229 3.890679 2.589578 1.476069 17 C 5.722311 5.709607 4.983863 3.826418 2.448062 18 C 6.285200 5.841656 5.305667 4.376422 2.812231 19 C 5.786299 4.941149 4.521191 3.907062 2.443118 20 C 4.862682 3.895225 3.188227 2.690086 1.466998 21 C 5.469356 4.784984 2.599135 1.466884 1.586772 22 C 6.605691 6.171353 3.887937 2.619228 2.679640 23 C 8.505089 8.404259 6.089242 4.792303 4.887805 24 C 8.790922 8.375335 6.051311 4.834473 4.712221 25 C 10.188131 9.646288 7.337348 6.189696 5.936757 26 C 11.279250 10.864712 8.500967 7.333020 7.178234 27 C 12.568701 12.057451 9.712217 8.584526 8.343518 28 C 12.871409 12.165563 9.908227 8.852393 8.461401 29 C 11.936536 11.098583 8.937214 7.939763 7.445959 30 C 10.573484 9.795296 7.608313 6.570255 6.116999 31 C 14.266338 13.501985 11.270418 10.247482 9.815249 32 H 1.080245 3.137527 4.463126 4.870423 5.410226 33 H 3.151424 1.079549 2.875714 4.061962 4.424722 34 H 5.110416 5.455746 4.160145 2.758202 2.217381 35 H 7.335776 6.888238 6.353200 5.387875 3.813748 36 H 5.941078 4.879932 2.756722 2.175002 2.211921 37 H 9.280155 9.328805 7.030873 5.733100 5.866241 38 H 11.216608 10.978364 8.584888 7.386912 7.378042 39 H 13.423146 12.993612 10.616751 9.475890 9.293477 40 H 12.357264 11.378037 9.332458 8.420154 7.824409 41 H 9.894182 8.989419 6.914619 5.949786 5.387196 42 H 4.146698 2.666766 1.086037 2.177897 2.916765 43 H 3.904407 3.175917 1.092796 2.119447 3.567869 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412401 1.445829 0.000000 19 C 2.785155 2.390193 1.354045 0.000000 20 C 2.439447 2.727617 2.345798 1.339293 0.000000 21 C 2.638984 3.742328 4.076672 3.661494 2.644528 22 C 3.097733 4.147745 4.668000 4.602239 3.857233 23 C 4.748945 5.609990 6.343791 6.642697 6.123824 24 C 4.808049 5.544295 5.973656 6.150924 5.718845 25 C 6.038875 6.588588 6.825911 7.026518 6.757701 26 C 7.156941 7.707708 8.054237 8.350394 8.086730 27 C 8.342158 8.780322 8.992475 9.290734 9.130269 28 C 8.568603 8.886987 8.872262 9.091961 9.040932 29 C 7.669847 7.946191 7.782692 7.900479 7.881818 30 C 6.363592 6.745871 6.682860 6.777685 6.652469 31 C 9.923249 10.164497 10.064222 10.287776 10.312213 32 H 5.544274 6.168063 6.856857 6.517157 5.702507 33 H 5.512143 6.110981 5.997937 4.916394 3.919907 34 H 1.082051 2.112315 3.396579 3.867133 3.430224 35 H 3.310413 2.180517 1.088826 2.160923 3.326603 36 H 3.477728 4.396289 4.396003 3.718027 2.708871 37 H 5.580126 6.386596 7.207304 7.611494 7.135606 38 H 7.261659 7.903491 8.429226 8.778362 8.433444 39 H 9.228141 9.676672 9.959597 10.308082 10.138951 40 H 8.126495 8.297774 7.947277 7.989906 8.069316 41 H 5.770494 6.111949 5.894014 5.864634 5.761125 42 H 4.309610 5.251495 5.279616 4.283268 2.976396 43 H 4.675733 5.871784 6.293815 5.559831 4.224909 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889205 2.423784 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864946 3.588847 2.539504 1.475935 0.000000 26 C 6.093807 4.721012 3.028239 2.508316 1.400633 27 C 7.279750 5.973817 4.409477 3.779535 2.421901 28 C 7.451848 6.309451 5.208957 4.270171 2.794365 29 C 6.493210 5.522122 4.950426 3.765461 2.422087 30 C 5.133523 4.137291 3.768414 2.486354 1.400079 31 C 8.830036 7.727390 6.620009 5.705344 4.229553 32 H 6.294360 7.318602 9.048276 9.452934 10.877874 33 H 5.002257 6.455617 8.792030 8.602611 9.778934 34 H 2.952361 3.060897 4.297658 4.659861 5.983225 35 H 4.927913 5.331132 6.761831 6.306763 6.970204 36 H 1.085131 2.130473 4.480403 3.914642 4.954091 37 H 4.931763 3.482784 1.080100 2.211423 2.943386 38 H 6.288180 4.840219 2.737294 2.738096 2.162791 39 H 8.220332 6.865026 5.070496 4.653082 3.404440 40 H 6.954336 6.157918 5.889741 4.632840 3.404759 41 H 4.485466 3.744872 4.035454 2.679307 2.147746 42 H 2.758861 4.154230 6.485641 6.219507 7.373711 43 H 3.083526 4.120937 6.096065 6.161582 7.454323 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788550 2.426021 1.399189 0.000000 30 C 2.413315 2.788211 2.407791 1.386020 0.000000 31 C 3.719863 2.453843 1.435188 2.454105 3.720310 32 H 11.911978 13.226828 13.596523 12.710785 11.338619 33 H 11.050338 12.175000 12.169245 11.033973 9.785822 34 H 6.956748 8.214974 8.615693 7.862024 6.537087 35 H 8.152212 8.969704 8.756874 7.676535 6.709688 36 H 6.255717 7.326186 7.329001 6.260303 4.972572 37 H 2.922397 4.252341 5.282167 5.303540 4.304207 38 H 1.084250 2.131071 3.384593 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408164 2.157029 1.084043 2.147453 41 H 3.392824 3.871483 3.392098 2.144413 1.083305 42 H 8.613887 9.736809 9.785108 8.719097 7.450796 43 H 8.520677 9.749969 10.035695 9.154739 7.836438 31 32 33 34 35 31 C 0.000000 32 H 15.003782 0.000000 33 H 13.458016 4.167118 0.000000 34 H 10.001867 5.503542 6.081428 0.000000 35 H 9.858315 7.869102 6.991872 4.191337 0.000000 36 H 8.647197 6.863911 4.862940 3.961908 5.183827 37 H 6.621741 9.745272 9.770398 5.003151 7.565842 38 H 4.582883 11.781524 11.256853 6.902143 8.596877 39 H 2.675765 14.044671 13.147269 9.020534 9.924147 40 H 2.676336 13.172103 11.220167 8.442818 7.762735 41 H 4.595761 10.703335 8.914064 6.099976 5.950967 42 H 11.094135 5.195804 2.573368 4.785757 6.274561 43 H 11.400954 4.810929 3.530594 4.753464 7.328220 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591729 2.279558 0.000000 39 H 8.314753 4.705624 2.453691 0.000000 40 H 6.592346 6.321128 4.956646 4.303347 0.000000 41 H 4.196597 4.776428 4.296375 4.955385 2.475203 42 H 2.491540 7.490833 8.824404 10.690706 8.999699 43 H 3.228689 6.971549 8.520678 10.600002 9.613878 41 42 43 41 H 0.000000 42 H 6.659543 0.000000 43 H 7.239306 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259642 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9814848800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9473337609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3447 1162. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 728 585. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001115 -0.000000390 -0.000000220 2 9 -0.000000206 -0.000001681 0.000000026 3 9 -0.000001043 0.000001327 0.000000247 4 8 0.000001185 0.000000885 -0.000000045 5 1 0.000001239 0.000000683 -0.000000178 6 7 -0.000000127 0.000002263 -0.000000164 7 7 0.000001185 0.000001341 -0.000000144 8 7 0.000000145 0.000001909 -0.000000033 9 7 -0.000000014 -0.000000196 -0.000000055 10 7 -0.000000810 -0.000001970 0.000000036 11 6 0.000000505 0.000001472 0.000000124 12 6 -0.000000296 0.000001873 -0.000000026 13 6 0.000000214 0.000001771 -0.000000188 14 6 -0.000000032 0.000000170 -0.000000016 15 6 -0.000000136 0.000000793 -0.000000276 16 6 0.000000009 -0.000000421 0.000000245 17 6 -0.000000630 -0.000000945 0.000000101 18 6 -0.000001268 -0.000001125 0.000000157 19 6 -0.000001351 0.000000118 0.000000005 20 6 -0.000001509 0.000000085 0.000000175 21 6 0.000000188 0.000000467 0.000000023 22 6 0.000000487 0.000000133 0.000000152 23 6 0.000001438 -0.000000660 -0.000000209 24 6 0.000000488 -0.000000463 0.000000031 25 6 0.000000237 -0.000000783 -0.000000003 26 6 0.000000688 -0.000001130 -0.000000212 27 6 0.000000371 -0.000001494 0.000000044 28 6 -0.000000277 -0.000001543 -0.000000103 29 6 -0.000000760 -0.000001007 0.000000082 30 6 -0.000000473 -0.000001048 0.000000024 31 6 -0.000000851 -0.000001554 0.000000526 32 1 0.000000985 0.000001428 -0.000000163 33 1 -0.000000837 0.000002426 0.000000029 34 1 0.000000563 -0.000000601 -0.000000034 35 1 -0.000001656 -0.000001291 0.000000066 36 1 -0.000000471 0.000000947 0.000000040 37 1 0.000001660 -0.000001058 -0.000000136 38 1 0.000001223 -0.000001262 -0.000000080 39 1 0.000000724 -0.000001740 -0.000000001 40 1 -0.000001383 -0.000001023 0.000000209 41 1 -0.000000871 -0.000000531 0.000000082 42 1 -0.000000374 0.000001855 -0.000000033 43 1 0.000000727 0.000001967 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000126 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 23 33 DE= 8.19D-12 DEPred=-1.91D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 8.89D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00190 0.00414 0.00965 0.01075 Eigenvalues --- 0.01235 0.01481 0.01527 0.01587 0.01802 Eigenvalues --- 0.01845 0.01886 0.01960 0.02006 0.02098 Eigenvalues --- 0.02103 0.02151 0.02157 0.02179 0.02189 Eigenvalues --- 0.02199 0.02212 0.02225 0.02257 0.02375 Eigenvalues --- 0.02430 0.02467 0.02518 0.02560 0.02630 Eigenvalues --- 0.02808 0.03350 0.04743 0.05243 0.05437 Eigenvalues --- 0.05642 0.05874 0.06637 0.06664 0.07362 Eigenvalues --- 0.07779 0.08154 0.09158 0.09985 0.12342 Eigenvalues --- 0.13049 0.15337 0.15837 0.15963 0.15986 Eigenvalues --- 0.15997 0.16002 0.16005 0.16024 0.16120 Eigenvalues --- 0.16661 0.17504 0.17876 0.20728 0.21361 Eigenvalues --- 0.22010 0.22752 0.22874 0.23010 0.23842 Eigenvalues --- 0.24012 0.24243 0.24501 0.24617 0.24973 Eigenvalues --- 0.25007 0.25076 0.25822 0.25955 0.26843 Eigenvalues --- 0.28957 0.30186 0.30628 0.31422 0.31958 Eigenvalues --- 0.33157 0.33328 0.34388 0.34845 0.34990 Eigenvalues --- 0.35097 0.35159 0.35282 0.35378 0.35414 Eigenvalues --- 0.35441 0.35512 0.35623 0.35759 0.35848 Eigenvalues --- 0.35954 0.36098 0.36463 0.40189 0.41192 Eigenvalues --- 0.41977 0.42559 0.43853 0.45826 0.46509 Eigenvalues --- 0.46709 0.47825 0.48104 0.48993 0.49747 Eigenvalues --- 0.50638 0.51222 0.51815 0.52933 0.53857 Eigenvalues --- 0.55897 0.56929 0.57203 0.57979 0.61164 Eigenvalues --- 0.64365 0.65992 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.45415459D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38131 0.61869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 0.00000 -0.00000 3.29225 R2 3.23926 0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 -0.00000 0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 -0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 0.00000 0.00001 0.00001 2.98240 R22 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78937 -0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 -0.00000 0.00000 2.99857 R26 2.54563 -0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 0.00000 -0.00000 2.79179 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 -0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 -0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 -0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92402 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 0.00000 -0.00000 0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97559 0.00000 -0.00000 -0.00000 -0.00000 1.97559 A22 2.00369 0.00000 -0.00000 -0.00000 -0.00000 2.00369 A23 2.00859 0.00000 -0.00000 0.00000 0.00000 2.00859 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11353 -0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 -0.00000 -0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 0.00000 -0.00000 -0.00000 -0.00000 2.16535 A28 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09764 0.00000 -0.00000 0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A36 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00000 0.00001 2.04537 A38 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 -0.00000 -0.00001 2.11429 A41 2.05771 0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 0.00000 0.00001 2.11162 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02661 -0.00000 -0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 0.00000 0.00000 -0.00000 0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A49 1.99239 0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 0.00000 0.00000 -0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 0.00000 -0.00000 0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 -0.00000 0.00000 -0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A76 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13183 0.00000 0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 -0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84887 0.00000 0.00000 0.00001 0.00001 -0.84886 D6 1.67850 -0.00000 0.00000 0.00000 0.00001 1.67851 D7 2.90044 0.00000 0.00000 0.00000 0.00000 2.90044 D8 -0.00790 0.00000 -0.00000 0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 -0.00000 -0.00001 3.11766 D14 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00000 0.00001 -3.11937 D19 0.02052 -0.00000 0.00000 0.00000 0.00001 0.02053 D20 -0.84135 -0.00000 -0.00001 -0.00001 -0.00002 -0.84137 D21 -2.99576 -0.00000 -0.00001 -0.00001 -0.00002 -2.99578 D22 1.21455 -0.00000 -0.00001 -0.00001 -0.00002 1.21453 D23 2.27157 -0.00000 -0.00002 -0.00001 -0.00003 2.27154 D24 0.11716 -0.00000 -0.00002 -0.00001 -0.00003 0.11713 D25 -1.95572 -0.00000 -0.00002 -0.00001 -0.00003 -1.95575 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30601 -0.00000 0.00000 0.00000 0.00001 -1.30600 D32 -2.61179 0.00000 0.00000 0.00000 0.00001 -2.61178 D33 -2.99333 -0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80562 -0.00000 0.00000 0.00000 0.00001 0.80563 D35 -0.50016 0.00000 0.00000 0.00000 0.00001 -0.50016 D36 -0.89629 -0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90266 -0.00000 0.00001 0.00000 0.00001 2.90267 D38 1.59688 0.00000 0.00000 0.00000 0.00001 1.59689 D39 -0.03236 -0.00000 -0.00000 -0.00000 -0.00000 -0.03237 D40 -2.58343 -0.00000 -0.00000 0.00000 -0.00000 -2.58344 D41 2.44212 -0.00000 -0.00000 -0.00000 -0.00001 2.44211 D42 -0.10896 -0.00000 -0.00001 -0.00000 -0.00001 -0.10896 D43 0.08145 -0.00000 0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 0.00000 0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 -0.00000 0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 -0.00000 0.00000 0.19697 D47 -2.87262 0.00000 0.00001 0.00001 0.00002 -2.87260 D48 0.28529 -0.00000 0.00001 0.00001 0.00002 0.28531 D49 -0.25157 0.00000 0.00001 0.00001 0.00002 -0.25155 D50 2.90634 0.00000 0.00001 0.00001 0.00001 2.90635 D51 2.31318 0.00000 0.00001 0.00002 0.00002 2.31320 D52 -0.81210 0.00000 0.00001 0.00001 0.00002 -0.81208 D53 0.01600 -0.00000 -0.00001 -0.00002 -0.00003 0.01596 D54 3.06221 -0.00000 -0.00001 -0.00002 -0.00002 3.06218 D55 -2.55516 -0.00000 -0.00001 -0.00001 -0.00003 -2.55519 D56 0.49105 -0.00000 -0.00001 -0.00001 -0.00002 0.49103 D57 1.16966 -0.00000 -0.00001 -0.00002 -0.00004 1.16962 D58 -2.06732 -0.00000 -0.00001 -0.00002 -0.00003 -2.06735 D59 -0.23755 -0.00000 -0.00000 -0.00001 -0.00001 -0.23756 D60 -2.57425 -0.00000 -0.00000 -0.00000 -0.00001 -2.57425 D61 2.28078 -0.00000 -0.00000 0.00000 0.00000 2.28079 D62 -0.05591 -0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12857 D64 -0.20734 -0.00000 -0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02950 -0.00000 -0.00000 0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 -0.00000 -0.00001 -2.85084 D68 0.45756 -0.00000 -0.00001 -0.00001 -0.00001 0.45755 D69 0.48154 -0.00000 -0.00000 -0.00000 -0.00001 0.48154 D70 -2.49325 -0.00000 -0.00001 -0.00000 -0.00001 -2.49326 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00001 0.00000 0.00001 2.71496 D73 2.79692 0.00000 0.00001 0.00001 0.00002 2.79694 D74 -0.24644 0.00000 0.00000 0.00001 0.00001 -0.24643 D75 -0.04918 -0.00000 -0.00001 0.00001 -0.00000 -0.04918 D76 3.07540 -0.00000 -0.00000 0.00000 -0.00000 3.07539 D77 1.28784 -0.00000 -0.00000 0.00001 0.00000 1.28784 D78 -1.87077 -0.00000 -0.00000 0.00001 0.00000 -1.87077 D79 -2.66726 -0.00000 -0.00001 0.00001 -0.00000 -2.66726 D80 0.45732 -0.00000 -0.00001 0.00001 -0.00000 0.45732 D81 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D82 3.13871 0.00000 0.00000 -0.00000 -0.00000 3.13871 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00941 0.00000 -0.00000 0.00000 -0.00000 0.00941 D85 -2.95242 -0.00000 -0.00000 0.00000 -0.00000 -2.95242 D86 0.18980 -0.00000 -0.00000 0.00000 -0.00000 0.18980 D87 0.19973 -0.00000 -0.00000 0.00000 -0.00000 0.19973 D88 -2.94124 -0.00000 -0.00000 0.00000 -0.00000 -2.94124 D89 -3.13195 -0.00000 -0.00000 -0.00000 -0.00000 -3.13195 D90 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D91 0.00902 -0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D104 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D105 0.00340 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 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 0.000018 0.000004 NO Predicted change in Energy=-5.986589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730813 5.239312 7.315614 2 9 0 -1.079498 8.017006 3.887086 3 9 0 3.945440 9.708237 4.073039 4 8 0 3.113666 5.632040 4.849709 5 1 0 3.280757 5.418305 3.910060 6 7 0 5.201790 7.490060 0.926813 7 7 0 4.345815 6.050946 2.432720 8 7 0 4.955709 7.084421 3.061151 9 7 0 2.068324 7.504054 8.474340 10 7 0 -0.544690 9.412636 15.371735 11 6 0 4.517525 6.343127 1.156026 12 6 0 5.455003 7.929698 2.148925 13 6 0 4.961422 7.152142 4.512499 14 6 0 3.563675 6.915107 5.054704 15 6 0 2.451261 8.030367 4.957260 16 6 0 1.093628 7.559650 4.619574 17 6 0 0.155060 8.435508 4.211389 18 6 0 0.398053 9.853922 4.350939 19 6 0 1.687907 10.265474 4.332410 20 6 0 2.695014 9.394191 4.474924 21 6 0 3.121742 7.536339 6.307904 22 6 0 2.340415 6.870445 7.370302 23 6 0 1.069814 5.464131 8.881123 24 6 0 1.347524 6.719538 9.346852 25 6 0 0.942854 7.281666 10.650171 26 6 0 0.410139 6.470416 11.660053 27 6 0 0.023835 7.013305 12.874803 28 6 0 0.172639 8.387156 13.098260 29 6 0 0.710374 9.207545 12.100497 30 6 0 1.091065 8.653330 10.888486 31 6 0 -0.223969 8.954232 14.355595 32 1 0 4.136187 5.705677 0.371700 33 1 0 5.982312 8.833433 2.414695 34 1 0 0.856503 6.508475 4.717746 35 1 0 -0.441672 10.492514 4.620393 36 1 0 3.768365 8.308182 6.712436 37 1 0 0.512352 4.671921 9.358884 38 1 0 0.303216 5.402198 11.508150 39 1 0 -0.386321 6.377931 13.651299 40 1 0 0.826288 10.271031 12.275745 41 1 0 1.507847 9.282468 10.111294 42 1 0 5.362891 8.117167 4.807498 43 1 0 5.603927 6.360694 4.906198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231466 0.000000 3 F 5.948963 5.305171 0.000000 4 O 2.854331 4.919078 4.232073 0.000000 5 H 3.745953 5.075982 4.344178 0.978030 0.000000 6 N 7.611198 6.963869 4.049378 4.816806 4.108808 7 N 5.598182 5.951016 4.028240 2.745088 1.927983 8 N 5.648437 6.162435 2.988138 2.949826 2.510389 9 N 2.566246 5.587021 5.268153 4.211309 5.162653 10 N 9.353911 11.581493 12.161792 11.763907 12.726301 11 C 6.850161 6.448816 4.490012 4.014943 3.157467 12 C 6.913932 6.762288 3.023938 4.249156 3.759793 13 C 4.685425 6.134480 2.785492 2.416324 2.488726 14 C 3.358480 4.912899 2.985127 1.375061 1.905431 15 C 3.724361 3.689405 2.414470 2.490445 2.933864 16 C 3.613669 2.338416 3.612196 2.801641 3.142022 17 C 4.725980 1.343298 4.000745 4.125559 4.354801 18 C 5.644482 2.402619 3.561236 5.044562 5.308395 19 C 5.844969 3.593391 2.339709 4.875356 5.119629 20 C 5.124668 4.060682 1.350444 3.803881 4.058304 21 C 2.868187 4.872558 3.223390 2.398489 3.203281 22 C 1.742183 5.014300 4.636929 2.912893 3.868620 23 C 1.714142 6.006423 7.028466 4.523032 5.440757 24 C 2.542422 6.114156 6.595044 4.952394 5.915176 25 C 3.988905 7.097179 7.626430 6.409294 7.373398 26 C 4.704673 8.064116 8.974665 7.375142 8.331253 27 C 6.079919 9.110643 10.005634 8.709597 9.670480 28 C 6.765783 9.303257 9.870861 9.180353 10.143840 29 C 6.299467 8.490062 8.669281 8.434096 9.383415 30 C 4.982992 7.357707 7.463954 7.048824 7.997409 31 C 8.196532 10.545142 11.121307 10.608423 11.571304 32 H 7.363509 6.701011 5.454978 4.593859 3.651621 33 H 7.417005 7.259728 2.768436 4.940379 4.604088 34 H 3.020615 2.591092 4.493958 2.424941 2.778099 35 H 6.291267 2.659455 4.490149 6.026377 6.333139 36 H 3.732748 5.618645 2.992980 3.325675 4.054930 37 H 2.445717 6.607886 8.067883 5.293517 6.157177 38 H 4.431921 8.174946 9.332130 7.230926 8.160697 39 H 6.776401 9.925065 11.027155 9.501276 10.452754 40 H 7.123150 8.892821 8.793761 9.049770 9.977878 41 H 4.920635 6.858317 6.525616 6.602162 7.518661 42 H 5.269221 6.508576 2.253908 3.352111 3.524845 43 H 4.697212 6.960613 3.827634 2.595290 2.697685 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172145 6.618131 6.149446 0.000000 10 N 15.664422 14.235031 13.683035 7.618701 0.000000 11 C 1.355069 1.320910 2.090700 7.804105 15.399166 12 C 1.323237 2.200124 1.340129 7.187603 14.595827 13 C 3.609585 2.432505 1.452938 4.918337 12.383462 14 C 4.478111 2.869375 2.437350 3.778471 11.382331 15 C 4.909363 3.725687 3.280595 3.576799 10.924636 16 C 5.524339 4.199433 4.191681 3.976473 11.032979 17 C 6.095227 5.139283 5.118077 4.764550 11.224873 18 C 6.355184 5.807496 5.486885 5.031314 11.069844 19 C 5.625690 5.332499 4.734314 4.992568 11.295066 20 C 4.743283 4.251238 3.527680 4.467737 11.368224 21 C 5.769305 4.326869 3.756204 2.409185 9.955715 22 C 7.077424 5.391931 5.045228 1.301689 8.877472 23 C 9.189595 7.256613 7.183146 2.307332 7.766941 24 C 9.292262 7.565844 7.256871 1.377061 6.865309 25 C 10.617234 8.978937 8.586916 2.459752 5.389526 26 C 11.798391 10.040377 9.745784 3.737212 4.831661 27 C 13.030464 11.342079 10.983451 4.876972 3.509228 28 C 13.200048 11.688755 11.194571 5.074852 2.595162 29 C 12.164448 10.800299 10.209814 4.230240 3.509736 30 C 10.839104 9.426864 8.869279 2.846747 4.832367 31 C 14.557295 13.094539 12.565418 6.476634 1.159973 32 H 2.151206 2.100229 3.131406 8.553537 16.144759 33 H 2.151200 3.228109 2.128583 7.335247 14.519715 34 H 5.849462 4.195947 4.458644 4.070834 11.131262 35 H 7.382813 6.887196 6.571001 5.484877 10.805929 36 H 6.016432 4.872836 4.029796 2.577027 9.736824 37 H 10.051495 8.035477 8.076200 3.350291 7.729560 38 H 11.845670 9.956250 9.789145 4.091139 5.632926 39 H 13.941892 12.180170 11.882240 5.839036 3.492051 40 H 12.477062 11.273035 10.588453 4.863075 3.493076 41 H 10.060448 8.800982 8.150071 2.481231 5.648195 42 H 3.934327 3.308063 2.069321 4.967475 12.172956 43 H 4.156042 2.792290 2.085226 5.151640 12.515883 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054218 3.612488 1.517849 0.000000 15 C 4.643879 4.113314 2.696294 1.578216 0.000000 16 C 5.019877 5.026195 3.890675 2.589577 1.476067 17 C 5.722273 5.709554 4.983855 3.826416 2.448061 18 C 6.285157 5.841596 5.305662 4.376423 2.812230 19 C 5.786274 4.941100 4.521191 3.907067 2.443123 20 C 4.862677 3.895196 3.188228 2.690088 1.466997 21 C 5.469352 4.784971 2.599136 1.466883 1.586773 22 C 6.605687 6.171341 3.887938 2.619228 2.679641 23 C 8.505085 8.404249 6.089242 4.792302 4.887807 24 C 8.790918 8.375323 6.051312 4.834471 4.712221 25 C 10.188127 9.646275 7.337349 6.189695 5.936756 26 C 11.279247 10.864701 8.500968 7.333020 7.178235 27 C 12.568697 12.057439 9.712218 8.584525 8.343518 28 C 12.871404 12.165549 9.908228 8.852392 8.461400 29 C 11.936530 11.098567 8.937215 7.939761 7.445957 30 C 10.573478 9.795281 7.608314 6.570253 6.116997 31 C 14.266334 13.501970 11.270419 10.247481 9.815247 32 H 1.080245 3.137527 4.463126 4.870423 5.410224 33 H 3.151424 1.079549 2.875715 4.061949 4.424690 34 H 5.110409 5.455724 4.160144 2.758201 2.217380 35 H 7.335727 6.888176 6.353200 5.387882 3.813752 36 H 5.941075 4.879921 2.756725 2.175001 2.211919 37 H 9.280152 9.328795 7.030872 5.733099 5.866244 38 H 11.216605 10.978355 8.584890 7.386911 7.378044 39 H 13.423143 12.993601 10.616752 9.475889 9.293477 40 H 12.357258 11.378020 9.332459 8.420152 7.824406 41 H 9.894175 8.989402 6.914620 5.949784 5.387193 42 H 4.146698 2.666766 1.086036 2.177897 2.916771 43 H 3.904404 3.175926 1.092796 2.119447 3.567874 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785160 2.390197 1.354046 0.000000 20 C 2.439447 2.727617 2.345795 1.339294 0.000000 21 C 2.638986 3.742337 4.076688 3.661507 2.644527 22 C 3.097739 4.147763 4.668025 4.602258 3.857233 23 C 4.748954 5.610015 6.343823 6.642719 6.123825 24 C 4.808057 5.544322 5.973693 6.150947 5.718844 25 C 6.038883 6.588618 6.825953 7.026544 6.757699 26 C 7.156950 7.707740 8.054279 8.350419 8.086729 27 C 8.342167 8.780355 8.992519 9.290760 9.130267 28 C 8.568611 8.887020 8.872307 9.091987 9.040930 29 C 7.669854 7.946222 7.782737 7.900504 7.881814 30 C 6.363599 6.745901 6.682904 6.777710 6.652465 31 C 9.923257 10.164530 10.064269 10.287802 10.312210 32 H 5.544260 6.168028 6.856816 6.517136 5.702506 33 H 5.512100 6.110919 5.997865 4.916329 3.919863 34 H 1.082051 2.112315 3.396577 3.867138 3.430225 35 H 3.310414 2.180515 1.088827 2.160923 3.326601 36 H 3.477728 4.396297 4.396019 3.718040 2.708866 37 H 5.580136 6.386623 7.207337 7.611518 7.135608 38 H 7.261669 7.903521 8.429266 8.778387 8.433444 39 H 9.228150 9.676705 9.959641 10.308108 10.138949 40 H 8.126501 8.297803 7.947322 7.989930 8.069312 41 H 5.770499 6.111976 5.894056 5.864658 5.761120 42 H 4.309611 5.251494 5.279619 4.283274 2.976400 43 H 4.675730 5.871777 6.293813 5.559834 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539505 1.475935 0.000000 26 C 6.093806 4.721012 3.028239 2.508316 1.400633 27 C 7.279750 5.973817 4.409478 3.779536 2.421901 28 C 7.451847 6.309451 5.208958 4.270171 2.794365 29 C 6.493209 5.522121 4.950426 3.765461 2.422087 30 C 5.133522 4.137291 3.768414 2.486354 1.400079 31 C 8.830036 7.727390 6.620010 5.705344 4.229553 32 H 6.294358 7.318600 9.048274 9.452932 10.877872 33 H 5.002239 6.455600 8.792015 8.602594 9.778915 34 H 2.952358 3.060894 4.297658 4.659858 5.983223 35 H 4.927939 5.331172 6.761881 6.306820 6.970271 36 H 1.085131 2.130474 4.480403 3.914641 4.954090 37 H 4.931762 3.482783 1.080100 2.211423 2.943386 38 H 6.288180 4.840219 2.737295 2.738097 2.162791 39 H 8.220332 6.865026 5.070497 4.653082 3.404440 40 H 6.954335 6.157917 5.889741 4.632839 3.404759 41 H 4.485465 3.744871 4.035454 2.679306 2.147746 42 H 2.758864 4.154231 6.485640 6.219508 7.373711 43 H 3.083532 4.120942 6.096067 6.161587 7.454329 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911976 13.226826 13.596521 12.710782 11.338616 33 H 11.050321 12.174982 12.169224 11.033950 9.785799 34 H 6.956746 8.214973 8.615691 7.862020 6.537083 35 H 8.152279 8.969776 8.756948 7.676608 6.709759 36 H 6.255716 7.326185 7.329000 6.260301 4.972571 37 H 2.922398 4.252343 5.282168 5.303541 4.304208 38 H 1.084250 2.131071 3.384593 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613887 9.736809 9.785108 8.719098 7.450797 43 H 8.520683 9.749975 10.035702 9.154746 7.836445 31 32 33 34 35 31 C 0.000000 32 H 15.003780 0.000000 33 H 13.457994 4.167118 0.000000 34 H 10.001865 5.503538 6.081398 0.000000 35 H 9.858391 7.869053 6.991797 4.191336 0.000000 36 H 8.647196 6.863910 4.862923 3.961903 5.183856 37 H 6.621743 9.745271 9.770384 5.003153 7.565894 38 H 4.582883 11.781524 11.256840 6.902143 8.596940 39 H 2.675765 14.044670 13.147252 9.020533 9.924218 40 H 2.676336 13.172099 11.220142 8.442814 7.762808 41 H 4.595761 10.703331 8.914039 6.099971 5.951036 42 H 11.094135 5.195805 2.573369 4.785758 6.274570 43 H 11.400962 4.810923 3.530609 4.753461 7.328226 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591728 2.279559 0.000000 39 H 8.314752 4.705625 2.453691 0.000000 40 H 6.592345 6.321129 4.956646 4.303347 0.000000 41 H 4.196595 4.776429 4.296375 4.955385 2.475203 42 H 2.491543 7.490832 8.824404 10.690706 8.999701 43 H 3.228698 6.971549 8.520683 10.600008 9.613886 41 42 43 41 H 0.000000 42 H 6.659545 0.000000 43 H 7.239313 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259640 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9815416607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9473905355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000003 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2628 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2106 1837. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001242 -0.000000420 -0.000000099 2 9 -0.000000181 -0.000001626 0.000000100 3 9 -0.000001027 0.000001191 -0.000000038 4 8 0.000001220 0.000000870 -0.000000215 5 1 0.000001191 0.000000796 0.000000002 6 7 0.000000168 0.000002155 -0.000000136 7 7 0.000000723 0.000001378 -0.000000140 8 7 0.000000199 0.000001799 -0.000000165 9 7 0.000000071 -0.000000077 0.000000018 10 7 -0.000000902 -0.000001887 0.000000179 11 6 0.000000550 0.000001555 0.000000196 12 6 -0.000000238 0.000002007 -0.000000224 13 6 0.000000184 0.000001850 -0.000000056 14 6 -0.000000154 0.000000097 -0.000000027 15 6 0.000000176 0.000000623 0.000000086 16 6 -0.000000161 -0.000000382 0.000000034 17 6 -0.000000642 -0.000001283 -0.000000017 18 6 -0.000001142 -0.000000448 0.000000150 19 6 -0.000001714 -0.000000390 0.000000093 20 6 -0.000001349 0.000000387 0.000000200 21 6 0.000000163 0.000000700 -0.000000185 22 6 0.000000382 0.000000141 0.000000044 23 6 0.000001303 -0.000000678 -0.000000179 24 6 0.000000487 -0.000000633 0.000000040 25 6 0.000000218 -0.000000836 -0.000000032 26 6 0.000000721 -0.000001253 -0.000000115 27 6 0.000000336 -0.000001479 0.000000104 28 6 -0.000000337 -0.000001440 0.000000019 29 6 -0.000000773 -0.000000973 0.000000112 30 6 -0.000000535 -0.000000877 0.000000058 31 6 -0.000000662 -0.000001781 0.000000109 32 1 0.000000967 0.000001441 -0.000000096 33 1 -0.000000758 0.000002318 0.000000064 34 1 0.000000600 -0.000000652 -0.000000076 35 1 -0.000001631 -0.000001409 0.000000254 36 1 -0.000000406 0.000000838 0.000000094 37 1 0.000001654 -0.000001006 -0.000000145 38 1 0.000001258 -0.000001233 -0.000000075 39 1 0.000000761 -0.000001747 -0.000000047 40 1 -0.000001403 -0.000001044 0.000000163 41 1 -0.000000885 -0.000000530 0.000000103 42 1 -0.000000345 0.000001898 -0.000000012 43 1 0.000000670 0.000002044 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000069 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 23 34 DE= 4.09D-12 DEPred=-5.99D-11 R=-6.84D-02 Trust test=-6.84D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00177 0.00269 0.00774 0.01068 Eigenvalues --- 0.01215 0.01437 0.01488 0.01558 0.01795 Eigenvalues --- 0.01845 0.01885 0.01928 0.01987 0.02083 Eigenvalues --- 0.02095 0.02102 0.02151 0.02157 0.02186 Eigenvalues --- 0.02196 0.02212 0.02223 0.02253 0.02339 Eigenvalues --- 0.02427 0.02448 0.02496 0.02545 0.02606 Eigenvalues --- 0.02753 0.03365 0.03841 0.05145 0.05366 Eigenvalues --- 0.05509 0.05810 0.06539 0.06677 0.07313 Eigenvalues --- 0.07717 0.08128 0.09104 0.10170 0.12266 Eigenvalues --- 0.13242 0.14813 0.15750 0.15884 0.15965 Eigenvalues --- 0.15986 0.15998 0.16003 0.16008 0.16117 Eigenvalues --- 0.16646 0.17553 0.17812 0.20597 0.21135 Eigenvalues --- 0.21926 0.22114 0.22747 0.22935 0.23830 Eigenvalues --- 0.24007 0.24228 0.24381 0.24615 0.24967 Eigenvalues --- 0.25000 0.25036 0.25851 0.25962 0.26721 Eigenvalues --- 0.28950 0.29801 0.30528 0.31369 0.32021 Eigenvalues --- 0.32894 0.33264 0.34199 0.34800 0.34992 Eigenvalues --- 0.35019 0.35151 0.35254 0.35370 0.35386 Eigenvalues --- 0.35425 0.35475 0.35608 0.35747 0.35831 Eigenvalues --- 0.35943 0.36043 0.36285 0.40199 0.40888 Eigenvalues --- 0.41981 0.42564 0.43957 0.45727 0.45978 Eigenvalues --- 0.46696 0.47775 0.48099 0.48397 0.49595 Eigenvalues --- 0.50190 0.51534 0.51733 0.52662 0.53832 Eigenvalues --- 0.55879 0.56907 0.57195 0.58162 0.61386 Eigenvalues --- 0.64370 0.65847 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.11826136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89958 0.10042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 0.00000 0.00000 2.49616 R11 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R12 2.74565 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45984 0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 0.00000 -0.00000 -0.00001 -0.00001 2.98239 R22 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 0.00000 -0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64681 -0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R41 2.64531 -0.00000 0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 0.00000 -0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92402 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 -0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 0.00000 0.00000 0.00000 0.00000 1.97559 A22 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A23 2.00859 0.00000 -0.00000 -0.00000 -0.00000 2.00858 A24 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11353 -0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16535 0.00000 0.00000 -0.00000 -0.00000 2.16535 A28 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 0.00000 0.00000 2.07611 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07533 0.00000 -0.00000 -0.00000 -0.00000 2.07533 A36 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 -0.00001 -0.00001 2.04536 A38 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00001 0.00001 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 -0.00001 -0.00001 2.11161 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02661 0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 -0.00000 0.00000 0.00000 2.12819 A47 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 -0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 -0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13183 0.00000 0.00000 0.00001 0.00001 3.13184 D3 -0.00739 -0.00000 -0.00000 -0.00001 -0.00001 -0.00740 D4 3.12311 -0.00000 -0.00000 0.00000 0.00000 3.12311 D5 -0.84886 0.00000 -0.00000 -0.00001 -0.00001 -0.84888 D6 1.67851 0.00000 -0.00000 -0.00001 -0.00001 1.67850 D7 2.90044 0.00000 -0.00000 -0.00001 -0.00001 2.90043 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D10 0.00694 0.00000 -0.00000 0.00000 0.00000 0.00694 D11 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00079 D13 3.11766 0.00000 0.00000 0.00000 0.00000 3.11766 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11937 -0.00000 -0.00000 -0.00000 -0.00000 -3.11938 D19 0.02053 -0.00000 -0.00000 0.00000 0.00000 0.02053 D20 -0.84137 0.00000 0.00000 0.00002 0.00002 -0.84135 D21 -2.99578 -0.00000 0.00000 0.00002 0.00002 -2.99576 D22 1.21453 0.00000 0.00000 0.00002 0.00002 1.21455 D23 2.27154 0.00000 0.00000 0.00002 0.00002 2.27156 D24 0.11713 0.00000 0.00000 0.00002 0.00002 0.11715 D25 -1.95575 0.00000 0.00000 0.00002 0.00002 -1.95573 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 -0.00001 -0.00001 -3.12992 D28 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00250 D29 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 -0.00000 -0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 -0.00000 -0.00000 -0.00000 -1.30600 D32 -2.61178 -0.00000 -0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99333 0.00000 -0.00000 -0.00000 -0.00000 -2.99333 D34 0.80563 -0.00000 -0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 0.00000 -0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 0.00000 -0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90267 D38 1.59689 0.00000 -0.00000 -0.00000 -0.00001 1.59688 D39 -0.03237 0.00000 0.00000 -0.00000 -0.00000 -0.03237 D40 -2.58344 0.00000 0.00000 -0.00000 -0.00000 -2.58344 D41 2.44211 0.00000 0.00000 0.00000 0.00000 2.44211 D42 -0.10896 0.00000 0.00000 0.00000 0.00000 -0.10896 D43 0.08146 -0.00000 -0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 -0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 -0.00000 -0.00000 0.00000 0.00000 -2.40038 D46 0.19697 -0.00000 -0.00000 -0.00000 -0.00000 0.19696 D47 -2.87260 -0.00000 -0.00000 -0.00001 -0.00002 -2.87261 D48 0.28531 -0.00000 -0.00000 -0.00001 -0.00001 0.28530 D49 -0.25155 -0.00000 -0.00000 -0.00001 -0.00002 -0.25157 D50 2.90635 -0.00000 -0.00000 -0.00001 -0.00001 2.90634 D51 2.31320 0.00000 -0.00000 -0.00002 -0.00002 2.31318 D52 -0.81208 0.00000 -0.00000 -0.00002 -0.00002 -0.81210 D53 0.01596 -0.00000 0.00000 0.00003 0.00003 0.01599 D54 3.06218 -0.00000 0.00000 0.00002 0.00002 3.06221 D55 -2.55519 0.00000 0.00000 0.00002 0.00003 -2.55516 D56 0.49103 0.00000 0.00000 0.00002 0.00002 0.49105 D57 1.16962 0.00000 0.00000 0.00003 0.00003 1.16965 D58 -2.06735 0.00000 0.00000 0.00002 0.00002 -2.06732 D59 -0.23756 -0.00000 0.00000 0.00001 0.00001 -0.23755 D60 -2.57425 -0.00000 0.00000 0.00000 0.00000 -2.57425 D61 2.28079 -0.00000 -0.00000 0.00000 0.00000 2.28079 D62 -0.05591 -0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12857 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20735 -0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85084 -0.00000 0.00000 0.00001 0.00001 -2.85083 D68 0.45755 0.00000 0.00000 0.00001 0.00001 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00001 0.48154 D70 -2.49326 0.00000 0.00000 0.00001 0.00001 -2.49325 D71 -0.24881 -0.00000 -0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00001 -0.00001 2.71496 D73 2.79694 -0.00000 -0.00000 -0.00002 -0.00002 2.79692 D74 -0.24643 -0.00000 -0.00000 -0.00001 -0.00001 -0.24644 D75 -0.04918 -0.00000 0.00000 -0.00004 -0.00004 -0.04922 D76 3.07539 0.00000 0.00000 -0.00004 -0.00004 3.07536 D77 1.28784 -0.00000 -0.00000 -0.00004 -0.00004 1.28780 D78 -1.87077 -0.00000 -0.00000 -0.00004 -0.00004 -1.87081 D79 -2.66726 -0.00000 0.00000 -0.00003 -0.00003 -2.66729 D80 0.45732 -0.00000 0.00000 -0.00003 -0.00003 0.45728 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00726 D82 3.13871 0.00000 0.00000 0.00001 0.00001 3.13872 D83 -3.12206 0.00000 0.00000 -0.00000 -0.00000 -3.12206 D84 0.00941 -0.00000 0.00000 -0.00000 -0.00000 0.00940 D85 -2.95242 -0.00000 0.00000 -0.00006 -0.00006 -2.95247 D86 0.18980 -0.00000 0.00000 -0.00006 -0.00006 0.18975 D87 0.19973 -0.00000 0.00000 -0.00006 -0.00006 0.19967 D88 -2.94124 -0.00000 0.00000 -0.00006 -0.00006 -2.94130 D89 -3.13195 -0.00000 0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 0.00000 -0.00001 -0.00001 0.02182 D91 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12039 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13396 D94 -0.00642 -0.00000 -0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 -0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 0.00000 -0.00000 0.00000 0.00339 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.694244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730771 5.239337 7.315596 2 9 0 -1.079517 8.016945 3.887051 3 9 0 3.945389 9.708241 4.072981 4 8 0 3.113683 5.632047 4.849720 5 1 0 3.280779 5.418309 3.910073 6 7 0 5.201844 7.490048 0.926828 7 7 0 4.345841 6.050955 2.432739 8 7 0 4.955726 7.084437 3.061167 9 7 0 2.068311 7.504066 8.474338 10 7 0 -0.544617 9.412617 15.371774 11 6 0 4.517575 6.343119 1.156044 12 6 0 5.455037 7.929702 2.148938 13 6 0 4.961419 7.152177 4.512514 14 6 0 3.563670 6.915124 5.054705 15 6 0 2.451239 8.030361 4.957239 16 6 0 1.093615 7.559621 4.619544 17 6 0 0.155033 8.435466 4.211359 18 6 0 0.398004 9.853885 4.350914 19 6 0 1.687852 10.265450 4.332382 20 6 0 2.694975 9.394185 4.474890 21 6 0 3.121712 7.536361 6.307895 22 6 0 2.340389 6.870463 7.370293 23 6 0 1.069776 5.464152 8.881108 24 6 0 1.347505 6.719551 9.346848 25 6 0 0.942852 7.281672 10.650175 26 6 0 0.410071 6.470431 11.660029 27 6 0 0.023785 7.013313 12.874788 28 6 0 0.172676 8.387148 13.098282 29 6 0 0.710476 9.207530 12.100547 30 6 0 1.091146 8.653321 10.888526 31 6 0 -0.223911 8.954218 14.355627 32 1 0 4.136249 5.705658 0.371720 33 1 0 5.982344 8.833439 2.414706 34 1 0 0.856507 6.508442 4.717710 35 1 0 -0.441729 10.492462 4.620377 36 1 0 3.768321 8.308217 6.712427 37 1 0 0.512311 4.671943 9.358865 38 1 0 0.303078 5.402224 11.508097 39 1 0 -0.386423 6.377945 13.651261 40 1 0 0.826457 10.271003 12.275824 41 1 0 1.507979 9.282452 10.111356 42 1 0 5.362866 8.117213 4.807506 43 1 0 5.603933 6.360745 4.906233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231420 0.000000 3 F 5.948966 5.305161 0.000000 4 O 2.854332 4.919086 4.232070 0.000000 5 H 3.745951 5.075985 4.344164 0.978029 0.000000 6 N 7.611203 6.963910 4.049362 4.816811 4.108813 7 N 5.598179 5.951022 4.028212 2.745086 1.927982 8 N 5.648443 6.162453 2.988125 2.949828 2.510393 9 N 2.566245 5.587045 5.268183 4.211308 5.162652 10 N 9.353911 11.581575 12.161837 11.763907 12.726301 11 C 6.850161 6.448839 4.489984 4.014945 3.157470 12 C 6.913941 6.762326 3.023934 4.249163 3.759799 13 C 4.685436 6.134487 2.785493 2.416326 2.488731 14 C 3.358483 4.912903 2.985129 1.375062 1.905430 15 C 3.724344 3.689407 2.414472 2.490442 2.933855 16 C 3.613639 2.338417 3.612189 2.801643 3.142015 17 C 4.725937 1.343298 4.000738 4.125563 4.354801 18 C 5.644436 2.402620 3.561235 5.044565 5.308396 19 C 5.844931 3.593386 2.339710 4.875352 5.119623 20 C 5.124652 4.060681 1.350444 3.803879 4.058297 21 C 2.868188 4.872554 3.223406 2.398490 3.203279 22 C 1.742183 5.014296 4.636947 2.912893 3.868618 23 C 1.714142 6.006399 7.028479 4.523033 5.440756 24 C 2.542422 6.114168 6.595070 4.952394 5.915175 25 C 3.988905 7.097214 7.626464 6.409294 7.373398 26 C 4.704671 8.064104 8.974697 7.375141 8.331251 27 C 6.079918 9.110652 10.005669 8.709597 9.670479 28 C 6.765784 9.303323 9.870902 9.180353 10.143840 29 C 6.299469 8.490176 8.669325 8.434096 9.383417 30 C 4.982994 7.357813 7.463995 7.048825 7.997412 31 C 8.196533 10.545218 11.121350 10.608422 11.571305 32 H 7.363504 6.701030 5.454944 4.593859 3.651621 33 H 7.417020 7.259776 2.768455 4.940387 4.604095 34 H 3.020592 2.591094 4.493949 2.424941 2.778086 35 H 6.291207 2.659460 4.490150 6.026375 6.333137 36 H 3.732753 5.618641 2.993008 3.325675 4.054930 37 H 2.445716 6.607852 8.067893 5.293517 6.157176 38 H 4.431919 8.174882 9.332158 7.230927 8.160695 39 H 6.776399 9.925044 11.027190 9.501275 10.452751 40 H 7.123153 8.892977 8.793809 9.049770 9.977882 41 H 4.920639 6.858471 6.525661 6.602164 7.518666 42 H 5.269232 6.508579 2.253916 3.352113 3.524848 43 H 4.697231 6.960620 3.827636 2.595292 2.697696 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172156 6.618126 6.149445 0.000000 10 N 15.664436 14.235027 13.683028 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804109 15.399175 12 C 1.323236 2.200125 1.340129 7.187612 14.595831 13 C 3.609586 2.432507 1.452938 4.918328 12.383438 14 C 4.478116 2.869370 2.437351 3.778471 11.382329 15 C 4.909376 3.725676 3.280597 3.576816 10.924666 16 C 5.524359 4.199425 4.191688 3.976501 11.033035 17 C 6.095265 5.139285 5.118093 4.764570 11.224937 18 C 6.355232 5.807503 5.486904 5.031322 11.069896 19 C 5.625726 5.332496 4.734325 4.992573 11.295106 20 C 4.743298 4.251227 3.527683 4.467755 11.368261 21 C 5.769314 4.326864 3.756206 2.409185 9.955713 22 C 7.077433 5.391926 5.045229 1.301689 8.877472 23 C 9.189603 7.256610 7.183150 2.307333 7.766942 24 C 9.292273 7.565840 7.256872 1.377062 6.865309 25 C 10.617246 8.978934 8.586915 2.459752 5.389526 26 C 11.798403 10.040375 9.745789 3.737217 4.831660 27 C 13.030477 11.342076 10.983454 4.876975 3.509228 28 C 13.200061 11.688751 11.194566 5.074852 2.595161 29 C 12.164462 10.800294 10.209803 4.230236 3.509736 30 C 10.839118 9.426860 8.869269 2.846742 4.832366 31 C 14.557309 13.094534 12.565411 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553540 16.144772 33 H 2.151200 3.228109 2.128583 7.335260 14.519721 34 H 5.849470 4.195932 4.458644 4.070871 11.131328 35 H 7.382866 6.887204 6.571019 5.484872 10.805979 36 H 6.016440 4.872832 4.029798 2.577018 9.736808 37 H 10.051502 8.035474 8.076204 3.350291 7.729564 38 H 11.845682 9.956250 9.789158 4.091147 5.632925 39 H 13.941904 12.180167 11.882246 5.839041 3.492052 40 H 12.477077 11.273029 10.588436 4.863069 3.493075 41 H 10.060463 8.800977 8.150055 2.481221 5.648193 42 H 3.934327 3.308063 2.069321 4.967464 12.172929 43 H 4.156039 2.792299 2.085226 5.151619 12.515836 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481015 2.536671 0.000000 14 C 4.054218 3.612495 1.517849 0.000000 15 C 4.643879 4.113330 2.696291 1.578212 0.000000 16 C 5.019882 5.026217 3.890678 2.589578 1.476069 17 C 5.722292 5.709590 4.983860 3.826418 2.448062 18 C 6.285183 5.841640 5.305666 4.376423 2.812231 19 C 5.786288 4.941136 4.521189 3.907061 2.443118 20 C 4.862675 3.895216 3.188226 2.690085 1.466998 21 C 5.469354 4.784981 2.599136 1.466884 1.586771 22 C 6.605689 6.171350 3.887937 2.619229 2.679642 23 C 8.505087 8.404258 6.089246 4.792305 4.887803 24 C 8.790922 8.375332 6.051307 4.834473 4.712231 25 C 10.188133 9.646284 7.337338 6.189695 5.936774 26 C 11.279251 10.864714 8.500971 7.333024 7.178241 27 C 12.568702 12.057451 9.712215 8.584528 8.343531 28 C 12.871412 12.165555 9.908210 8.852391 8.461426 29 C 11.936541 11.098569 8.937183 7.939756 7.445995 30 C 10.573488 9.795283 7.608283 6.570249 6.117034 31 C 14.266342 13.501976 11.270398 10.247479 9.815276 32 H 1.080245 3.137527 4.463126 4.870421 5.410220 33 H 3.151424 1.079549 2.875714 4.061960 4.424716 34 H 5.110403 5.455735 4.160144 2.758203 2.217382 35 H 7.335758 6.888222 6.353199 5.387876 3.813749 36 H 5.941076 4.879930 2.756724 2.175002 2.211921 37 H 9.280153 9.328804 7.030877 5.733101 5.866236 38 H 11.216607 10.978374 8.584909 7.386921 7.378038 39 H 13.423146 12.993615 10.616757 9.475894 9.293483 40 H 12.357270 11.378017 9.332415 8.420144 7.824455 41 H 9.894188 8.989400 6.914575 5.949776 5.387244 42 H 4.146698 2.666766 1.086037 2.177897 2.916768 43 H 3.904408 3.175920 1.092796 2.119446 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412401 1.445829 0.000000 19 C 2.785155 2.390193 1.354045 0.000000 20 C 2.439447 2.727617 2.345798 1.339293 0.000000 21 C 2.638987 3.742330 4.076675 3.661493 2.644526 22 C 3.097743 4.147756 4.668009 4.602243 3.857234 23 C 4.748946 5.609992 6.343791 6.642694 6.123821 24 C 4.808075 5.544330 5.973688 6.150943 5.718856 25 C 6.038915 6.588645 6.825967 7.026554 6.757720 26 C 7.156955 7.707729 8.054258 8.350407 8.086738 27 C 8.342185 8.780361 8.992514 9.290759 9.130284 28 C 8.568660 8.887072 8.872346 9.092017 9.040962 29 C 7.669929 7.946313 7.782816 7.900560 7.881860 30 C 6.363672 6.745986 6.682976 6.777761 6.652509 31 C 9.923310 10.164589 10.064316 10.287838 10.312246 32 H 5.544259 6.168043 6.856839 6.517145 5.702500 33 H 5.512132 6.110966 5.997922 4.916381 3.919898 34 H 1.082051 2.112315 3.396579 3.867133 3.430224 35 H 3.310413 2.180517 1.088826 2.160924 3.326603 36 H 3.477730 4.396292 4.396006 3.718027 2.708868 37 H 5.580123 6.386593 7.207299 7.611488 7.135601 38 H 7.261645 7.903472 8.429209 8.778352 8.433441 39 H 9.228152 9.676689 9.959615 10.308094 10.138959 40 H 8.126598 8.297928 7.947437 7.990013 8.069370 41 H 5.770602 6.112104 5.894173 5.864741 5.761180 42 H 4.309611 5.251495 5.279617 4.283269 2.976396 43 H 4.675732 5.871782 6.293814 5.559830 4.224908 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889205 2.423784 0.000000 24 C 3.612509 2.217062 1.367506 0.000000 25 C 4.864945 3.588848 2.539505 1.475935 0.000000 26 C 6.093812 4.721016 3.028236 2.508316 1.400633 27 C 7.279754 5.973820 4.409476 3.779536 2.421901 28 C 7.451846 6.309451 5.208959 4.270171 2.794365 29 C 6.493203 5.522119 4.950431 3.765462 2.422087 30 C 5.133515 4.137288 3.768419 2.486354 1.400079 31 C 8.830034 7.727390 6.620011 5.705344 4.229553 32 H 6.294357 7.318600 9.048273 9.452935 10.877878 33 H 5.002254 6.455614 8.792029 8.602607 9.778927 34 H 2.952365 3.060909 4.297663 4.659889 5.983266 35 H 4.927916 5.331144 6.761832 6.306801 6.970272 36 H 1.085131 2.130472 4.480404 3.914637 4.954082 37 H 4.931763 3.482784 1.080100 2.211424 2.943388 38 H 6.288191 4.840226 2.737286 2.738098 2.162792 39 H 8.220338 6.865030 5.070492 4.653082 3.404440 40 H 6.954325 6.157913 5.889747 4.632840 3.404759 41 H 4.485453 3.744867 4.035462 2.679307 2.147746 42 H 2.758863 4.154230 6.485644 6.219502 7.373699 43 H 3.083529 4.120937 6.096072 6.161573 7.454305 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788550 2.426021 1.399189 0.000000 30 C 2.413315 2.788211 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435188 2.454105 3.720309 32 H 11.911977 13.226829 13.596531 12.710799 11.338632 33 H 11.050341 12.174999 12.169233 11.033951 9.785801 34 H 6.956762 8.215001 8.615750 7.862104 6.537165 35 H 8.152238 8.969753 8.756980 7.676690 6.709831 36 H 6.255722 7.326187 7.328986 6.260273 4.972541 37 H 2.922391 4.252339 5.282172 5.303550 4.304217 38 H 1.084250 2.131069 3.384592 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408164 2.157029 1.084043 2.147452 41 H 3.392824 3.871483 3.392098 2.144412 1.083305 42 H 8.613892 9.736807 9.785086 8.719058 7.450759 43 H 8.520681 9.749962 10.035663 9.154685 7.836388 31 32 33 34 35 31 C 0.000000 32 H 15.003792 0.000000 33 H 13.458001 4.167118 0.000000 34 H 10.001928 5.503526 6.081418 0.000000 35 H 9.858434 7.869082 6.991857 4.191337 0.000000 36 H 8.647181 6.863909 4.862938 3.961911 5.183832 37 H 6.621747 9.745269 9.770398 5.003151 7.565838 38 H 4.582882 11.781518 11.256868 6.902127 8.596857 39 H 2.675766 14.044669 13.147274 9.020545 9.924171 40 H 2.676336 13.172121 11.220135 8.442917 7.762938 41 H 4.595760 10.703353 8.914033 6.100079 5.951162 42 H 11.094110 5.195804 2.573369 4.785758 6.274564 43 H 11.400918 4.810929 3.530597 4.753463 7.328221 36 37 38 39 40 36 H 0.000000 37 H 5.552272 0.000000 38 H 6.591749 2.279537 0.000000 39 H 8.314761 4.705617 2.453690 0.000000 40 H 6.592304 6.321140 4.956646 4.303348 0.000000 41 H 4.196546 4.776442 4.296376 4.955385 2.475202 42 H 2.491542 7.490837 8.824429 10.690714 8.999644 43 H 3.228693 6.971557 8.520707 10.600008 9.613806 41 42 43 41 H 0.000000 42 H 6.659487 0.000000 43 H 7.239235 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259630 0.0643838 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9807332258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9465821262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000021 -0.000032 0.000020 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1803. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3328 1223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2293 39. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000000972 -0.000000488 -0.000000280 2 9 -0.000000123 -0.000001679 0.000000101 3 9 -0.000001052 0.000001457 0.000000133 4 8 0.000001315 0.000000872 -0.000000007 5 1 0.000001287 0.000000643 -0.000000205 6 7 0.000000042 0.000002157 -0.000000180 7 7 0.000001100 0.000001446 -0.000000305 8 7 0.000000026 0.000002062 0.000000121 9 7 -0.000000076 -0.000000237 -0.000000112 10 7 -0.000000821 -0.000001955 0.000000085 11 6 0.000000359 0.000001469 0.000000235 12 6 -0.000000115 0.000001664 -0.000000080 13 6 0.000000169 0.000001759 -0.000000149 14 6 -0.000000486 -0.000000077 -0.000000234 15 6 0.000000163 0.000000943 -0.000000328 16 6 -0.000000136 -0.000000256 0.000000223 17 6 -0.000000697 -0.000001150 0.000000044 18 6 -0.000001207 -0.000001053 0.000000246 19 6 -0.000001325 0.000000066 -0.000000072 20 6 -0.000001672 0.000000239 0.000000198 21 6 0.000000309 0.000000361 0.000000323 22 6 0.000000543 0.000000147 0.000000242 23 6 0.000001773 -0.000000639 -0.000000286 24 6 0.000000336 -0.000000372 0.000000020 25 6 0.000000267 -0.000000649 0.000000013 26 6 0.000000763 -0.000001065 -0.000000318 27 6 0.000000442 -0.000001059 0.000000221 28 6 -0.000000291 -0.000001659 -0.000000071 29 6 -0.000000938 -0.000001117 0.000000310 30 6 -0.000000514 -0.000001287 -0.000000028 31 6 -0.000000831 -0.000001633 0.000000320 32 1 0.000000963 0.000001451 -0.000000213 33 1 -0.000000808 0.000002457 0.000000068 34 1 0.000000556 -0.000000637 -0.000000077 35 1 -0.000001624 -0.000001271 0.000000173 36 1 -0.000000474 0.000001030 0.000000056 37 1 0.000001643 -0.000001079 -0.000000124 38 1 0.000001295 -0.000001332 -0.000000078 39 1 0.000000776 -0.000001737 0.000000007 40 1 -0.000001457 -0.000001040 0.000000183 41 1 -0.000000904 -0.000000506 -0.000000020 42 1 -0.000000386 0.000001862 -0.000000047 43 1 0.000000839 0.000001892 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000118 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 23 35 DE= -3.27D-11 DEPred=-2.69D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00173 0.00275 0.00922 0.01024 Eigenvalues --- 0.01121 0.01447 0.01508 0.01563 0.01791 Eigenvalues --- 0.01839 0.01887 0.01964 0.01996 0.02094 Eigenvalues --- 0.02101 0.02127 0.02151 0.02158 0.02187 Eigenvalues --- 0.02196 0.02212 0.02224 0.02249 0.02354 Eigenvalues --- 0.02394 0.02436 0.02475 0.02529 0.02600 Eigenvalues --- 0.02773 0.03368 0.03973 0.05126 0.05426 Eigenvalues --- 0.05515 0.05845 0.06614 0.06732 0.07308 Eigenvalues --- 0.07759 0.08070 0.09044 0.09876 0.12076 Eigenvalues --- 0.12999 0.14955 0.15708 0.15896 0.15965 Eigenvalues --- 0.15987 0.15997 0.16003 0.16007 0.16109 Eigenvalues --- 0.16576 0.17534 0.17841 0.20609 0.21258 Eigenvalues --- 0.21936 0.22194 0.22632 0.22934 0.23822 Eigenvalues --- 0.24011 0.24213 0.24449 0.24584 0.24968 Eigenvalues --- 0.25002 0.25027 0.25897 0.26043 0.26755 Eigenvalues --- 0.28876 0.29851 0.30535 0.30848 0.31437 Eigenvalues --- 0.32620 0.33254 0.34282 0.34797 0.34976 Eigenvalues --- 0.35058 0.35135 0.35240 0.35303 0.35374 Eigenvalues --- 0.35425 0.35484 0.35594 0.35734 0.35778 Eigenvalues --- 0.35936 0.35989 0.36138 0.40118 0.40644 Eigenvalues --- 0.41979 0.42561 0.43456 0.45781 0.46233 Eigenvalues --- 0.46689 0.47833 0.48076 0.48635 0.49629 Eigenvalues --- 0.50188 0.51257 0.51702 0.52456 0.53815 Eigenvalues --- 0.55399 0.56642 0.57164 0.57980 0.61617 Eigenvalues --- 0.64329 0.65632 1.28206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.29203153D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49672 0.50328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 -0.00000 0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 0.00000 -0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 0.00000 -0.00000 0.00000 2.98239 R22 2.77201 0.00000 -0.00000 0.00000 -0.00000 2.77201 R23 2.78937 -0.00000 -0.00000 0.00000 -0.00000 2.78936 R24 2.77222 0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 -0.00000 0.00000 -0.00000 0.00000 2.54563 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 -0.00000 0.00000 -0.00000 2.73222 R29 2.55877 0.00000 0.00000 -0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 -0.00000 0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00000 0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04893 0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 0.00000 0.00000 -0.00000 0.00000 1.79374 A5 1.91046 -0.00000 -0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 -0.00000 0.00000 -0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 0.00000 -0.00000 0.00000 -0.00000 1.92403 A16 1.89041 -0.00000 0.00000 -0.00000 0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97559 -0.00000 -0.00000 0.00000 -0.00000 1.97559 A22 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A23 2.00858 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 -0.00000 0.00000 -0.00000 2.02314 A27 2.16535 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 0.00000 -0.00000 0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 -0.00000 0.00000 0.00000 2.09764 A32 2.08358 -0.00000 0.00000 -0.00000 0.00000 2.08358 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 0.00000 -0.00000 2.10706 A35 2.07533 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04536 0.00000 0.00000 -0.00000 0.00000 2.04536 A38 2.05969 0.00000 -0.00000 0.00000 -0.00000 2.05969 A39 2.16493 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 0.00000 -0.00000 2.11430 A41 2.05770 0.00000 -0.00000 0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 -0.00000 0.00000 2.11162 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02661 A46 2.12819 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 0.00000 0.00000 0.00000 0.00000 1.94730 A49 1.99239 0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 -0.00000 0.00000 -0.00000 0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 0.00000 -0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 0.00000 2.07835 A57 2.20769 0.00000 -0.00000 0.00000 -0.00000 2.20769 A58 2.11809 0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 0.00000 2.07714 A61 2.10744 0.00000 -0.00000 0.00000 -0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 -0.00000 -0.00000 -0.00000 3.13183 D3 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84888 0.00000 0.00001 0.00000 0.00001 -0.84887 D6 1.67850 0.00000 0.00000 0.00000 0.00001 1.67851 D7 2.90043 0.00000 0.00001 0.00000 0.00001 2.90044 D8 -0.00790 -0.00000 -0.00000 -0.00000 -0.00000 -0.00790 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 0.00000 0.00000 3.11766 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 0.00000 -0.00000 -0.00000 -3.11938 D19 0.02053 -0.00000 -0.00000 -0.00000 -0.00000 0.02052 D20 -0.84135 -0.00000 -0.00001 0.00000 -0.00001 -0.84136 D21 -2.99576 -0.00000 -0.00001 0.00000 -0.00001 -2.99577 D22 1.21455 -0.00000 -0.00001 0.00000 -0.00001 1.21454 D23 2.27156 -0.00000 -0.00001 0.00000 -0.00001 2.27155 D24 0.11715 0.00000 -0.00001 0.00001 -0.00001 0.11714 D25 -1.95573 0.00000 -0.00001 0.00001 -0.00001 -1.95573 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D28 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 -0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 0.00000 0.00000 -0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 0.00000 -0.00000 -0.00000 -1.30600 D32 -2.61179 0.00000 0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99333 0.00000 0.00000 -0.00000 -0.00000 -2.99333 D34 0.80562 -0.00000 0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 0.00000 0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 0.00000 0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 D38 1.59688 0.00000 0.00000 -0.00000 -0.00000 1.59688 D39 -0.03237 0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 -0.00000 0.00000 -0.00000 0.00000 -2.58344 D41 2.44211 0.00000 -0.00000 0.00000 0.00000 2.44211 D42 -0.10896 -0.00000 -0.00000 0.00000 -0.00000 -0.10896 D43 0.08146 -0.00000 -0.00000 -0.00000 -0.00000 0.08146 D44 2.67880 -0.00000 0.00000 -0.00000 0.00000 2.67880 D45 -2.40038 0.00000 -0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87261 -0.00000 0.00001 -0.00000 0.00000 -2.87261 D48 0.28530 -0.00000 0.00001 -0.00000 0.00000 0.28530 D49 -0.25157 0.00000 0.00001 -0.00000 0.00001 -0.25156 D50 2.90634 0.00000 0.00001 -0.00000 0.00001 2.90635 D51 2.31318 0.00000 0.00001 -0.00000 0.00001 2.31319 D52 -0.81210 0.00000 0.00001 -0.00000 0.00001 -0.81209 D53 0.01599 -0.00000 -0.00001 0.00000 -0.00001 0.01598 D54 3.06221 -0.00000 -0.00001 0.00000 -0.00001 3.06220 D55 -2.55516 -0.00000 -0.00001 0.00000 -0.00001 -2.55518 D56 0.49105 -0.00000 -0.00001 0.00000 -0.00001 0.49104 D57 1.16965 -0.00000 -0.00002 0.00000 -0.00001 1.16964 D58 -2.06732 0.00000 -0.00001 0.00000 -0.00001 -2.06733 D59 -0.23755 0.00000 -0.00000 0.00000 -0.00000 -0.23755 D60 -2.57425 0.00000 -0.00000 0.00000 0.00000 -2.57425 D61 2.28079 -0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 -0.00000 0.00000 -0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 0.00000 -0.00000 3.12858 D64 -0.20734 -0.00000 -0.00000 0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 0.00000 0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 0.00000 -0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 0.00000 -0.00000 -2.85083 D68 0.45756 -0.00000 -0.00001 0.00000 -0.00000 0.45756 D69 0.48154 -0.00000 -0.00000 0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 0.00000 -0.00000 -2.49325 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 0.00000 0.00000 -0.00000 0.00000 2.71496 D73 2.79692 0.00000 0.00001 0.00000 0.00001 2.79693 D74 -0.24644 0.00000 0.00001 0.00000 0.00001 -0.24644 D75 -0.04922 0.00000 0.00002 0.00000 0.00002 -0.04920 D76 3.07536 0.00000 0.00002 0.00000 0.00002 3.07538 D77 1.28780 0.00000 0.00002 0.00000 0.00002 1.28782 D78 -1.87081 0.00000 0.00002 0.00000 0.00002 -1.87078 D79 -2.66729 -0.00000 0.00002 0.00000 0.00002 -2.66727 D80 0.45728 0.00000 0.00002 0.00000 0.00002 0.45730 D81 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D83 -3.12206 -0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95247 0.00000 0.00003 0.00000 0.00003 -2.95244 D86 0.18975 0.00000 0.00003 0.00000 0.00003 0.18978 D87 0.19967 0.00000 0.00003 0.00000 0.00003 0.19970 D88 -2.94130 0.00000 0.00003 0.00000 0.00003 -2.94126 D89 -3.13196 -0.00000 0.00000 -0.00000 0.00000 -3.13196 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00902 -0.00000 0.00000 -0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D94 -0.00642 0.00000 -0.00000 0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 -0.00000 0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 -0.00000 -0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 0.00000 -0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D105 0.00339 -0.00000 -0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 -0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.678445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730795 5.239322 7.315605 2 9 0 -1.079511 8.016982 3.887084 3 9 0 3.945413 9.708241 4.073008 4 8 0 3.113673 5.632043 4.849712 5 1 0 3.280768 5.418306 3.910064 6 7 0 5.201822 7.490049 0.926817 7 7 0 4.345828 6.050949 2.432727 8 7 0 4.955717 7.084428 3.061156 9 7 0 2.068319 7.504059 8.474338 10 7 0 -0.544659 9.412630 15.371750 11 6 0 4.517552 6.343120 1.156032 12 6 0 5.455023 7.929696 2.148928 13 6 0 4.961419 7.152159 4.512504 14 6 0 3.563672 6.915114 5.054702 15 6 0 2.451251 8.030364 4.957250 16 6 0 1.093620 7.559638 4.619564 17 6 0 0.155044 8.435491 4.211386 18 6 0 0.398029 9.853907 4.350942 19 6 0 1.687880 10.265465 4.332406 20 6 0 2.694995 9.394189 4.474910 21 6 0 3.121729 7.536348 6.307899 22 6 0 2.340405 6.870452 7.370297 23 6 0 1.069798 5.464139 8.881115 24 6 0 1.347516 6.719543 9.346849 25 6 0 0.942852 7.281669 10.650171 26 6 0 0.410109 6.470423 11.660041 27 6 0 0.023812 7.013310 12.874795 28 6 0 0.172654 8.387153 13.098267 29 6 0 0.710417 9.207539 12.100516 30 6 0 1.091099 8.653326 10.888501 31 6 0 -0.223945 8.954227 14.355607 32 1 0 4.136221 5.705664 0.371708 33 1 0 5.982332 8.833432 2.414697 34 1 0 0.856504 6.508461 4.717730 35 1 0 -0.441698 10.492492 4.620407 36 1 0 3.768346 8.308196 6.712431 37 1 0 0.512335 4.671930 9.358874 38 1 0 0.303155 5.402209 11.508126 39 1 0 -0.386366 6.377939 13.651281 40 1 0 0.826360 10.271019 12.275777 41 1 0 1.507904 9.282461 10.111318 42 1 0 5.362877 8.117190 4.807499 43 1 0 5.603930 6.360720 4.906213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231441 0.000000 3 F 5.948967 5.305166 0.000000 4 O 2.854332 4.919084 4.232074 0.000000 5 H 3.745953 5.075990 4.344173 0.978030 0.000000 6 N 7.611203 6.963906 4.049376 4.816809 4.108811 7 N 5.598181 5.951028 4.028229 2.745086 1.927981 8 N 5.648440 6.162450 2.988135 2.949827 2.510391 9 N 2.566246 5.587022 5.268169 4.211309 5.162654 10 N 9.353912 11.581513 12.161813 11.763908 12.726302 11 C 6.850162 6.448843 4.490003 4.014944 3.157468 12 C 6.913938 6.762318 3.023942 4.249160 3.759796 13 C 4.685430 6.134485 2.785494 2.416325 2.488728 14 C 3.358482 4.912901 2.985130 1.375061 1.905431 15 C 3.724354 3.689406 2.414472 2.490445 2.933862 16 C 3.613655 2.338416 3.612193 2.801644 3.142023 17 C 4.725957 1.343298 4.000742 4.125563 4.354807 18 C 5.644457 2.402620 3.561236 5.044565 5.308400 19 C 5.844949 3.593389 2.339710 4.875355 5.119629 20 C 5.124661 4.060682 1.350444 3.803882 4.058303 21 C 2.868187 4.872554 3.223401 2.398490 3.203281 22 C 1.742183 5.014292 4.636940 2.912894 3.868620 23 C 1.714141 6.006404 7.028474 4.523033 5.440757 24 C 2.542422 6.114151 6.595058 4.952395 5.915177 25 C 3.988905 7.097181 7.626447 6.409295 7.373399 26 C 4.704673 8.064098 8.974682 7.375143 8.331253 27 C 6.079919 9.110633 10.005651 8.709598 9.670481 28 C 6.765784 9.303270 9.870881 9.180354 10.143841 29 C 6.299468 8.490097 8.669302 8.434097 9.383416 30 C 4.982993 7.357739 7.463973 7.048825 7.997411 31 C 8.196533 10.545160 11.121327 10.608423 11.571306 32 H 7.363508 6.701039 5.454966 4.593859 3.651621 33 H 7.417014 7.259762 2.768451 4.940384 4.604091 34 H 3.020605 2.591093 4.493953 2.424942 2.778096 35 H 6.291233 2.659458 4.490149 6.026377 6.333143 36 H 3.732751 5.618640 2.992997 3.325676 4.054930 37 H 2.445716 6.607862 8.067889 5.293518 6.157178 38 H 4.431921 8.174906 9.332145 7.230928 8.160698 39 H 6.776401 9.925042 11.027173 9.501277 10.452754 40 H 7.123152 8.892873 8.793783 9.049771 9.977880 41 H 4.920637 6.858370 6.525637 6.602163 7.518663 42 H 5.269226 6.508576 2.253912 3.352112 3.524846 43 H 4.697221 6.960619 3.827637 2.595292 2.697692 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172154 6.618129 6.149446 0.000000 10 N 15.664432 14.235029 13.683032 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804109 15.399172 12 C 1.323236 2.200124 1.340129 7.187610 14.595831 13 C 3.609586 2.432506 1.452938 4.918332 12.383451 14 C 4.478116 2.869373 2.437351 3.778471 11.382330 15 C 4.909376 3.725684 3.280597 3.576806 10.924648 16 C 5.524359 4.199434 4.191688 3.976482 11.032998 17 C 6.095262 5.139293 5.118091 4.764551 11.224888 18 C 6.355225 5.807508 5.486901 5.031307 11.069851 19 C 5.625722 5.332504 4.734324 4.992564 11.295073 20 C 4.743300 4.251237 3.527685 4.467744 11.368237 21 C 5.769313 4.326867 3.756206 2.409185 9.955713 22 C 7.077432 5.391929 5.045229 1.301689 8.877472 23 C 9.189602 7.256612 7.183148 2.307332 7.766942 24 C 9.292270 7.565842 7.256872 1.377061 6.865309 25 C 10.617243 8.978936 8.586916 2.459752 5.389526 26 C 11.798400 10.040376 9.745787 3.737214 4.831661 27 C 13.030473 11.342078 10.983453 4.876973 3.509228 28 C 13.200057 11.688754 11.194569 5.074852 2.595162 29 C 12.164458 10.800297 10.209809 4.230238 3.509736 30 C 10.839114 9.426862 8.869275 2.846745 4.832367 31 C 14.557306 13.094537 12.565415 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553541 16.144767 33 H 2.151200 3.228109 2.128582 7.335256 14.519721 34 H 5.849472 4.195942 4.458646 4.070849 11.131289 35 H 7.382858 6.887209 6.571016 5.484860 10.805928 36 H 6.016439 4.872834 4.029797 2.577023 9.736816 37 H 10.051501 8.035476 8.076202 3.350290 7.729563 38 H 11.845679 9.956251 9.789152 4.091143 5.632926 39 H 13.941901 12.180169 11.882244 5.839038 3.492052 40 H 12.477072 11.273032 10.588445 4.863072 3.493075 41 H 10.060459 8.800979 8.150064 2.481226 5.648194 42 H 3.934327 3.308063 2.069321 4.967469 12.172943 43 H 4.156039 2.792294 2.085226 5.151630 12.515861 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612494 1.517849 0.000000 15 C 4.643883 4.113326 2.696292 1.578214 0.000000 16 C 5.019888 5.026213 3.890677 2.589577 1.476068 17 C 5.722296 5.709583 4.983859 3.826417 2.448062 18 C 6.285185 5.841630 5.305665 4.376423 2.812230 19 C 5.786292 4.941129 4.521191 3.907064 2.443121 20 C 4.862683 3.895214 3.188227 2.690087 1.466997 21 C 5.469355 4.784979 2.599135 1.466883 1.586772 22 C 6.605689 6.171348 3.887937 2.619228 2.679641 23 C 8.505087 8.404255 6.089243 4.792303 4.887805 24 C 8.790922 8.375330 6.051310 4.834472 4.712225 25 C 10.188131 9.646282 7.337343 6.189695 5.936763 26 C 11.279250 10.864709 8.500969 7.333022 7.178237 27 C 12.568701 12.057447 9.712217 8.584527 8.343523 28 C 12.871410 12.165555 9.908220 8.852392 8.461410 29 C 11.936536 11.098571 8.937200 7.939759 7.445972 30 C 10.573484 9.795285 7.608299 6.570251 6.117012 31 C 14.266339 13.501976 11.270409 10.247480 9.815259 32 H 1.080245 3.137527 4.463126 4.870423 5.410227 33 H 3.151424 1.079549 2.875715 4.061956 4.424706 34 H 5.110411 5.455734 4.160144 2.758202 2.217381 35 H 7.335758 6.888211 6.353200 5.387878 3.813750 36 H 5.941077 4.879928 2.756724 2.175002 2.211920 37 H 9.280154 9.328801 7.030874 5.733100 5.866240 38 H 11.216608 10.978366 8.584898 7.386916 7.378041 39 H 13.423146 12.993610 10.616754 9.475892 9.293479 40 H 12.357265 11.378022 9.332439 8.420148 7.824426 41 H 9.894183 8.989404 6.914599 5.949779 5.387213 42 H 4.146698 2.666766 1.086037 2.177897 2.916767 43 H 3.904405 3.175921 1.092796 2.119447 3.567871 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785157 2.390195 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638986 3.742332 4.076679 3.661499 2.644527 22 C 3.097738 4.147755 4.668012 4.602247 3.857233 23 C 4.748948 5.609998 6.343801 6.642703 6.123822 24 C 4.808061 5.544317 5.973680 6.150939 5.718848 25 C 6.038892 6.588619 6.825945 7.026540 6.757706 26 C 7.156948 7.707725 8.054256 8.350406 8.086731 27 C 8.342170 8.780346 8.992503 9.290750 9.130272 28 C 8.568627 8.887030 8.872309 9.091990 9.040941 29 C 7.669881 7.946250 7.782756 7.900518 7.881831 30 C 6.363626 6.745926 6.682920 6.777723 6.652481 31 C 9.923275 10.164543 10.064273 10.287807 10.312223 32 H 5.544269 6.168051 6.856844 6.517153 5.702510 33 H 5.512122 6.110952 5.997904 4.916365 3.919887 34 H 1.082051 2.112315 3.396578 3.867135 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477728 4.396292 4.396009 3.718032 2.708868 37 H 5.580127 6.386603 7.207312 7.611499 7.135604 38 H 7.261655 7.903491 8.429229 8.778364 8.433441 39 H 9.228147 9.676687 9.959616 10.308093 10.138951 40 H 8.126538 8.297845 7.947356 7.989955 8.069333 41 H 5.770539 6.112020 5.894091 5.864684 5.761143 42 H 4.309609 5.251493 5.279616 4.283269 2.976396 43 H 4.675732 5.871781 6.293814 5.559832 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539505 1.475935 0.000000 26 C 6.093809 4.721014 3.028238 2.508316 1.400633 27 C 7.279751 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208959 4.270171 2.794365 29 C 6.493206 5.522120 4.950428 3.765462 2.422087 30 C 5.133518 4.137289 3.768416 2.486354 1.400079 31 C 8.830035 7.727390 6.620011 5.705344 4.229554 32 H 6.294360 7.318602 9.048276 9.452935 10.877876 33 H 5.002249 6.455609 8.792024 8.602603 9.778924 34 H 2.952361 3.060900 4.297660 4.659871 5.983240 35 H 4.927924 5.331150 6.761848 6.306796 6.970252 36 H 1.085131 2.130473 4.480403 3.914639 4.954086 37 H 4.931762 3.482783 1.080100 2.211423 2.943387 38 H 6.288185 4.840223 2.737292 2.738097 2.162792 39 H 8.220335 6.865028 5.070496 4.653082 3.404440 40 H 6.954330 6.157915 5.889744 4.632840 3.404759 41 H 4.485459 3.744869 4.035457 2.679306 2.147746 42 H 2.758862 4.154230 6.485642 6.219505 7.373705 43 H 3.083528 4.120939 6.096069 6.161580 7.454317 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426021 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911979 13.226830 13.596528 12.710791 11.338625 33 H 11.050333 12.174993 12.169231 11.033954 9.785803 34 H 6.956752 8.214984 8.615715 7.862055 6.537117 35 H 8.152242 8.969745 8.756939 7.676621 6.709769 36 H 6.255718 7.326186 7.328993 6.260288 4.972557 37 H 2.922396 4.252342 5.282171 5.303545 4.304212 38 H 1.084250 2.131070 3.384593 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613889 9.736808 9.785098 8.719079 7.450779 43 H 8.520681 9.749969 10.035684 9.154718 7.836419 31 32 33 34 35 31 C 0.000000 32 H 15.003788 0.000000 33 H 13.458001 4.167118 0.000000 34 H 10.001891 5.503538 6.081412 0.000000 35 H 9.858387 7.869086 6.991838 4.191337 0.000000 36 H 8.647189 6.863911 4.862933 3.961907 5.183839 37 H 6.621746 9.745272 9.770392 5.003151 7.565857 38 H 4.582882 11.781523 11.256855 6.902136 8.596887 39 H 2.675765 14.044672 13.147265 9.020538 9.924177 40 H 2.676336 13.172111 11.220142 8.442857 7.762841 41 H 4.595761 10.703342 8.914040 6.100016 5.951069 42 H 11.094123 5.195805 2.573369 4.785756 6.274564 43 H 11.400941 4.810925 3.530601 4.753463 7.328222 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591737 2.279550 0.000000 39 H 8.314756 4.705622 2.453691 0.000000 40 H 6.592327 6.321134 4.956646 4.303347 0.000000 41 H 4.196573 4.776434 4.296375 4.955385 2.475203 42 H 2.491541 7.490834 8.824416 10.690710 8.999674 43 H 3.228693 6.971553 8.520694 10.600008 9.613849 41 42 43 41 H 0.000000 42 H 6.659517 0.000000 43 H 7.239277 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259634 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9810471889 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9468960818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3266 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 480. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2011 732. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001221 -0.000000339 -0.000000131 2 9 -0.000000274 -0.000001653 0.000000079 3 9 -0.000001141 0.000001198 0.000000027 4 8 0.000001123 0.000000866 -0.000000128 5 1 0.000001215 0.000000736 -0.000000104 6 7 0.000000014 0.000002048 -0.000000090 7 7 0.000000876 0.000001491 -0.000000178 8 7 0.000000178 0.000001879 -0.000000048 9 7 0.000000057 -0.000000148 -0.000000041 10 7 -0.000000881 -0.000001945 0.000000121 11 6 0.000000497 0.000001471 -0.000000043 12 6 -0.000000221 0.000002001 0.000000041 13 6 0.000000238 0.000001777 -0.000000076 14 6 0.000000060 0.000000266 -0.000000111 15 6 -0.000000106 0.000000583 0.000000103 16 6 -0.000000037 -0.000000449 0.000000076 17 6 -0.000000525 -0.000001099 0.000000012 18 6 -0.000001282 -0.000000729 0.000000118 19 6 -0.000001612 -0.000000205 0.000000066 20 6 -0.000001151 0.000000356 0.000000184 21 6 0.000000118 0.000000622 -0.000000099 22 6 0.000000415 0.000000144 0.000000061 23 6 0.000001329 -0.000000700 -0.000000112 24 6 0.000000459 -0.000000570 -0.000000018 25 6 0.000000232 -0.000000852 -0.000000011 26 6 0.000000705 -0.000001215 -0.000000086 27 6 0.000000395 -0.000001473 0.000000031 28 6 -0.000000342 -0.000001444 0.000000028 29 6 -0.000000818 -0.000001037 0.000000138 30 6 -0.000000523 -0.000000877 0.000000052 31 6 -0.000000683 -0.000001679 0.000000167 32 1 0.000000958 0.000001428 -0.000000147 33 1 -0.000000773 0.000002368 0.000000030 34 1 0.000000577 -0.000000612 -0.000000057 35 1 -0.000001623 -0.000001351 0.000000217 36 1 -0.000000395 0.000000887 0.000000053 37 1 0.000001660 -0.000001043 -0.000000131 38 1 0.000001243 -0.000001254 -0.000000084 39 1 0.000000741 -0.000001758 -0.000000032 40 1 -0.000001389 -0.000001031 0.000000170 41 1 -0.000000876 -0.000000525 0.000000093 42 1 -0.000000356 0.000001855 -0.000000028 43 1 0.000000696 0.000002009 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000879 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 0.000000044 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 23 36 DE= -1.59D-11 DEPred=-2.68D-11 R= 5.94D-01 Trust test= 5.94D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00178 0.00270 0.00895 0.01066 Eigenvalues --- 0.01180 0.01478 0.01513 0.01573 0.01795 Eigenvalues --- 0.01840 0.01886 0.01962 0.01998 0.02094 Eigenvalues --- 0.02102 0.02148 0.02152 0.02158 0.02186 Eigenvalues --- 0.02196 0.02212 0.02223 0.02254 0.02363 Eigenvalues --- 0.02420 0.02434 0.02479 0.02527 0.02608 Eigenvalues --- 0.02762 0.03382 0.04507 0.05124 0.05390 Eigenvalues --- 0.05524 0.05825 0.06607 0.06770 0.07327 Eigenvalues --- 0.07675 0.08151 0.09103 0.09981 0.12246 Eigenvalues --- 0.12986 0.14960 0.15812 0.15942 0.15965 Eigenvalues --- 0.15990 0.15999 0.16004 0.16008 0.16108 Eigenvalues --- 0.16642 0.17500 0.17917 0.20550 0.21118 Eigenvalues --- 0.22016 0.22461 0.22700 0.22956 0.23852 Eigenvalues --- 0.23998 0.24227 0.24509 0.24575 0.24985 Eigenvalues --- 0.24996 0.25011 0.25926 0.26042 0.26957 Eigenvalues --- 0.28757 0.30135 0.30584 0.30993 0.31450 Eigenvalues --- 0.32417 0.33298 0.34361 0.34817 0.34986 Eigenvalues --- 0.35083 0.35160 0.35264 0.35374 0.35413 Eigenvalues --- 0.35438 0.35496 0.35610 0.35753 0.35789 Eigenvalues --- 0.35953 0.36031 0.36291 0.40158 0.40608 Eigenvalues --- 0.41967 0.42560 0.43862 0.45810 0.46461 Eigenvalues --- 0.46694 0.47806 0.48198 0.48847 0.49676 Eigenvalues --- 0.50598 0.51166 0.51785 0.52464 0.53730 Eigenvalues --- 0.55046 0.56553 0.57207 0.58063 0.61699 Eigenvalues --- 0.64363 0.65707 1.28360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.25950521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54267 0.45733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 0.00000 2.53847 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 -0.00000 0.00000 -0.00000 2.56071 R8 2.50055 0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74565 -0.00000 0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86832 0.00000 -0.00000 0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 -0.00000 0.00000 0.00000 2.98239 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99857 0.00000 -0.00000 0.00000 0.00000 2.99857 R26 2.54563 -0.00000 -0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 0.00000 0.00000 2.55878 R30 2.05758 -0.00000 -0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 -0.00000 0.00000 0.00000 2.53090 R32 2.79179 0.00000 0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 -0.00000 0.00000 -0.00000 0.00000 2.64681 R38 2.64577 -0.00000 0.00000 -0.00000 0.00000 2.64577 R39 2.61819 0.00000 -0.00000 0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R41 2.64531 -0.00000 0.00000 -0.00000 0.00000 2.64531 R42 2.04830 0.00000 -0.00000 0.00000 0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.04715 0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 -0.00000 0.00000 0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 -0.00000 -0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 -0.00000 0.00000 2.15904 A11 2.12391 0.00000 -0.00000 0.00000 -0.00000 2.12391 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 -0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 0.00000 0.00000 1.89041 A17 1.90544 -0.00000 0.00000 -0.00000 0.00000 1.90544 A18 1.96291 -0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 -0.00000 0.00000 -0.00000 1.87510 A20 1.90534 0.00000 -0.00000 0.00000 0.00000 1.90534 A21 1.97559 0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00369 0.00000 -0.00000 0.00000 -0.00000 2.00369 A23 2.00859 0.00000 -0.00000 0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 -0.00000 0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 0.00000 -0.00000 0.00000 -0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09764 0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 -0.00000 0.00000 0.00000 2.08358 A33 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 0.00000 -0.00000 0.00000 -0.00000 2.07533 A36 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 -0.00000 -0.00000 0.00000 0.00000 2.04537 A38 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 0.00000 0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 0.00000 0.00000 2.11162 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02661 0.00000 -0.00000 0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 -0.00000 0.00000 2.12819 A47 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 0.00000 -0.00000 1.94729 A49 1.99239 0.00000 -0.00000 0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 -0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 0.00000 -0.00000 0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 -0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 -0.00000 0.00000 -0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 -0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 0.00000 0.00638 D2 3.13183 0.00000 0.00000 -0.00000 0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84887 0.00000 -0.00000 0.00001 0.00000 -0.84887 D6 1.67851 0.00000 -0.00000 0.00000 0.00000 1.67851 D7 2.90044 0.00000 -0.00000 0.00000 -0.00000 2.90044 D8 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D11 -3.13288 0.00000 -0.00000 0.00000 0.00000 -3.13288 D12 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D13 3.11766 0.00000 -0.00000 -0.00000 -0.00000 3.11766 D14 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 -0.00000 0.00000 0.00000 0.00000 -3.11937 D19 0.02052 -0.00000 0.00000 0.00000 0.00000 0.02053 D20 -0.84136 -0.00000 0.00000 -0.00001 -0.00000 -0.84137 D21 -2.99577 -0.00000 0.00000 -0.00001 -0.00000 -2.99578 D22 1.21454 0.00000 0.00000 -0.00001 -0.00000 1.21453 D23 2.27155 -0.00000 0.00000 -0.00001 -0.00001 2.27155 D24 0.11714 0.00000 0.00000 -0.00001 -0.00001 0.11714 D25 -1.95573 0.00000 0.00000 -0.00001 -0.00001 -1.95574 D26 -0.00346 -0.00000 -0.00000 0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30600 -0.00000 0.00000 0.00000 0.00000 -1.30600 D32 -2.61179 0.00000 0.00000 0.00000 0.00000 -2.61178 D33 -2.99333 0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80562 -0.00000 0.00000 0.00000 0.00000 0.80562 D35 -0.50016 0.00000 0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 D38 1.59688 0.00000 0.00000 0.00000 0.00000 1.59689 D39 -0.03236 0.00000 -0.00000 -0.00000 -0.00000 -0.03237 D40 -2.58344 0.00000 -0.00000 -0.00000 -0.00000 -2.58344 D41 2.44211 0.00000 -0.00000 -0.00000 -0.00000 2.44211 D42 -0.10896 0.00000 0.00000 -0.00000 -0.00000 -0.10896 D43 0.08146 -0.00000 0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 -0.00000 0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 -0.00000 0.00000 -2.40038 D46 0.19696 -0.00000 -0.00000 -0.00000 -0.00000 0.19696 D47 -2.87261 -0.00000 -0.00000 0.00001 0.00001 -2.87260 D48 0.28530 -0.00000 -0.00000 0.00001 0.00001 0.28530 D49 -0.25156 0.00000 -0.00000 0.00001 0.00000 -0.25156 D50 2.90635 -0.00000 -0.00000 0.00001 0.00000 2.90635 D51 2.31319 0.00000 -0.00000 0.00001 0.00001 2.31319 D52 -0.81209 0.00000 -0.00000 0.00001 0.00001 -0.81208 D53 0.01598 -0.00000 0.00001 -0.00001 -0.00001 0.01597 D54 3.06220 -0.00000 0.00000 -0.00001 -0.00001 3.06219 D55 -2.55518 0.00000 0.00001 -0.00001 -0.00001 -2.55518 D56 0.49104 -0.00000 0.00000 -0.00001 -0.00000 0.49104 D57 1.16964 0.00000 0.00001 -0.00002 -0.00001 1.16963 D58 -2.06733 -0.00000 0.00000 -0.00001 -0.00001 -2.06734 D59 -0.23755 -0.00000 0.00000 -0.00000 -0.00000 -0.23756 D60 -2.57425 -0.00000 -0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 -0.00000 0.00000 -0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 0.00000 -0.00000 -0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 0.00000 -0.00000 0.00000 0.00000 -0.02950 D66 2.91776 0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 -0.00000 -0.00000 -2.85083 D68 0.45756 0.00000 0.00000 -0.00001 -0.00000 0.45756 D69 0.48154 -0.00000 0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 0.00000 0.00000 -0.00000 -0.00000 -2.49325 D71 -0.24881 -0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 0.00000 0.00000 2.71496 D73 2.79693 -0.00000 -0.00001 0.00001 0.00000 2.79693 D74 -0.24644 0.00000 -0.00000 0.00000 0.00000 -0.24643 D75 -0.04920 -0.00000 -0.00001 -0.00000 -0.00001 -0.04921 D76 3.07538 -0.00000 -0.00001 0.00000 -0.00001 3.07537 D77 1.28782 -0.00000 -0.00001 0.00000 -0.00001 1.28781 D78 -1.87078 -0.00000 -0.00001 0.00000 -0.00001 -1.87079 D79 -2.66727 -0.00000 -0.00001 -0.00000 -0.00001 -2.66729 D80 0.45730 -0.00000 -0.00001 -0.00000 -0.00001 0.45729 D81 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D82 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 -0.00000 0.00000 -0.00000 0.00940 D85 -2.95244 -0.00000 -0.00001 -0.00001 -0.00002 -2.95246 D86 0.18978 -0.00000 -0.00001 -0.00001 -0.00002 0.18976 D87 0.19970 -0.00000 -0.00001 -0.00001 -0.00002 0.19968 D88 -2.94126 -0.00000 -0.00001 -0.00001 -0.00002 -2.94129 D89 -3.13196 0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 -0.00000 -0.00000 0.02183 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13396 D94 -0.00642 -0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.186915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730783 5.239327 7.315602 2 9 0 -1.079508 8.016958 3.887054 3 9 0 3.945407 9.708246 4.073018 4 8 0 3.113679 5.632044 4.849717 5 1 0 3.280777 5.418306 3.910070 6 7 0 5.201819 7.490057 0.926823 7 7 0 4.345838 6.050950 2.432734 8 7 0 4.955719 7.084435 3.061162 9 7 0 2.068316 7.504061 8.474340 10 7 0 -0.544636 9.412627 15.371762 11 6 0 4.517559 6.343122 1.156039 12 6 0 5.455017 7.929707 2.148933 13 6 0 4.961419 7.152167 4.512509 14 6 0 3.563672 6.915118 5.054706 15 6 0 2.451246 8.030363 4.957247 16 6 0 1.093620 7.559629 4.619554 17 6 0 0.155043 8.435475 4.211363 18 6 0 0.398019 9.853893 4.350913 19 6 0 1.687868 10.265458 4.332387 20 6 0 2.694986 9.394188 4.474906 21 6 0 3.121723 7.536352 6.307899 22 6 0 2.340398 6.870455 7.370297 23 6 0 1.069789 5.464144 8.881113 24 6 0 1.347511 6.719546 9.346850 25 6 0 0.942853 7.281670 10.650174 26 6 0 0.410084 6.470428 11.660034 27 6 0 0.023793 7.013314 12.874790 28 6 0 0.172666 8.387152 13.098275 29 6 0 0.710454 9.207533 12.100535 30 6 0 1.091130 8.653321 10.888517 31 6 0 -0.223927 8.954225 14.355617 32 1 0 4.136233 5.705662 0.371715 33 1 0 5.982317 8.833448 2.414702 34 1 0 0.856507 6.508451 4.717725 35 1 0 -0.441714 10.492475 4.620365 36 1 0 3.768335 8.308205 6.712431 37 1 0 0.512325 4.671934 9.358872 38 1 0 0.303104 5.402218 11.508110 39 1 0 -0.386406 6.377946 13.651268 40 1 0 0.826422 10.271009 12.275804 41 1 0 1.507954 9.282453 10.111342 42 1 0 5.362873 8.117200 4.807504 43 1 0 5.603932 6.360730 4.906220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231435 0.000000 3 F 5.948961 5.305168 0.000000 4 O 2.854333 4.919080 4.232074 0.000000 5 H 3.745953 5.075984 4.344176 0.978030 0.000000 6 N 7.611200 6.963882 4.049379 4.816808 4.108809 7 N 5.598182 5.951018 4.028236 2.745087 1.927982 8 N 5.648441 6.162440 2.988137 2.949826 2.510390 9 N 2.566246 5.587043 5.268162 4.211309 5.162654 10 N 9.353913 11.581558 12.161805 11.763908 12.726303 11 C 6.850161 6.448824 4.490009 4.014943 3.157467 12 C 6.913937 6.762299 3.023942 4.249159 3.759795 13 C 4.685434 6.134481 2.785493 2.416325 2.488728 14 C 3.358483 4.912899 2.985129 1.375061 1.905431 15 C 3.724350 3.689406 2.414471 2.490445 2.933862 16 C 3.613648 2.338416 3.612194 2.801642 3.142020 17 C 4.725952 1.343298 4.000743 4.125561 4.354802 18 C 5.644454 2.402620 3.561236 5.044564 5.308396 19 C 5.844947 3.593390 2.339709 4.875356 5.119629 20 C 5.124657 4.060682 1.350444 3.803881 4.058304 21 C 2.868188 4.872557 3.223394 2.398489 3.203280 22 C 1.742183 5.014300 4.636934 2.912894 3.868620 23 C 1.714141 6.006410 7.028468 4.523034 5.440758 24 C 2.542423 6.114169 6.595051 4.952395 5.915177 25 C 3.988906 7.097209 7.626440 6.409295 7.373400 26 C 4.704673 8.064109 8.974675 7.375144 8.331254 27 C 6.079919 9.110652 10.005644 8.709599 9.670482 28 C 6.765785 9.303310 9.870873 9.180354 10.143842 29 C 6.299469 8.490153 8.669293 8.434096 9.383417 30 C 4.982994 7.357792 7.463965 7.048825 7.997412 31 C 8.196534 10.545203 11.121319 10.608424 11.571307 32 H 7.363507 6.701019 5.454974 4.593859 3.651621 33 H 7.417012 7.259742 2.768445 4.940382 4.604090 34 H 3.020596 2.591092 4.493955 2.424941 2.778095 35 H 6.291233 2.659457 4.490149 6.026376 6.333139 36 H 3.732752 5.618644 2.992987 3.325675 4.054930 37 H 2.445716 6.607866 8.067883 5.293518 6.157178 38 H 4.431921 8.174899 9.332139 7.230930 8.160699 39 H 6.776401 9.925050 11.027165 9.501278 10.452755 40 H 7.123153 8.892943 8.793775 9.049770 9.977881 41 H 4.920638 6.858439 6.525628 6.602162 7.518664 42 H 5.269229 6.508575 2.253909 3.352112 3.524846 43 H 4.697228 6.960615 3.827635 2.595291 2.697689 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172150 6.618129 6.149445 0.000000 10 N 15.664428 14.235029 13.683028 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804108 15.399171 12 C 1.323236 2.200124 1.340129 7.187606 14.595825 13 C 3.609586 2.432506 1.452938 4.918331 12.383445 14 C 4.478113 2.869374 2.437351 3.778470 11.382329 15 C 4.909369 3.725685 3.280595 3.576810 10.924655 16 C 5.524346 4.199431 4.191683 3.976492 11.033017 17 C 6.095241 5.139285 5.118082 4.764569 11.224922 18 C 6.355202 5.807500 5.486892 5.031327 11.069889 19 C 5.625706 5.332501 4.734318 4.992577 11.295096 20 C 4.743292 4.251237 3.527683 4.467747 11.368244 21 C 5.769309 4.326868 3.756205 2.409185 9.955712 22 C 7.077428 5.391930 5.045229 1.301689 8.877472 23 C 9.189599 7.256613 7.183149 2.307332 7.766944 24 C 9.292267 7.565843 7.256871 1.377061 6.865310 25 C 10.617239 8.978937 8.586914 2.459752 5.389527 26 C 11.798398 10.040378 9.745789 3.737216 4.831661 27 C 13.030471 11.342079 10.983454 4.876974 3.509228 28 C 13.200053 11.688754 11.194566 5.074852 2.595162 29 C 12.164453 10.800296 10.209803 4.230236 3.509736 30 C 10.839109 9.426862 8.869269 2.846742 4.832367 31 C 14.557301 13.094537 12.565411 6.476634 1.159973 32 H 2.151205 2.100228 3.131405 8.553540 16.144769 33 H 2.151200 3.228109 2.128583 7.335250 14.519711 34 H 5.849463 4.195941 4.458643 4.070857 11.131305 35 H 7.382833 6.887200 6.571007 5.484888 10.805980 36 H 6.016436 4.872835 4.029797 2.577020 9.736811 37 H 10.051498 8.035477 8.076203 3.350290 7.729566 38 H 11.845679 9.956254 9.789157 4.091146 5.632925 39 H 13.941899 12.180171 11.882246 5.839040 3.492052 40 H 12.477066 11.273031 10.588436 4.863069 3.493075 41 H 10.060452 8.800978 8.150055 2.481222 5.648194 42 H 3.934327 3.308063 2.069321 4.967467 12.172935 43 H 4.156041 2.792292 2.085226 5.151628 12.515852 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054218 3.612491 1.517849 0.000000 15 C 4.643880 4.113320 2.696292 1.578215 0.000000 16 C 5.019880 5.026202 3.890675 2.589577 1.476067 17 C 5.722281 5.709566 4.983856 3.826417 2.448061 18 C 6.285168 5.841612 5.305663 4.376423 2.812231 19 C 5.786282 4.941115 4.521190 3.907066 2.443122 20 C 4.862680 3.895205 3.188227 2.690088 1.466997 21 C 5.469353 4.784975 2.599136 1.466883 1.586773 22 C 6.605688 6.171345 3.887938 2.619228 2.679642 23 C 8.505087 8.404253 6.089245 4.792303 4.887804 24 C 8.790921 8.375327 6.051309 4.834472 4.712227 25 C 10.188131 9.646278 7.337341 6.189695 5.936767 26 C 11.279250 10.864708 8.500973 7.333023 7.178237 27 C 12.568701 12.057445 9.712218 8.584527 8.343525 28 C 12.871409 12.165549 9.908215 8.852391 8.461416 29 C 11.936536 11.098562 8.937190 7.939756 7.445981 30 C 10.573484 9.795277 7.608290 6.570248 6.117021 31 C 14.266339 13.501969 11.270404 10.247479 9.815265 32 H 1.080245 3.137527 4.463125 4.870422 5.410225 33 H 3.151424 1.079549 2.875715 4.061953 4.424698 34 H 5.110405 5.455726 4.160143 2.758201 2.217381 35 H 7.335740 6.888192 6.353199 5.387880 3.813751 36 H 5.941076 4.879925 2.756725 2.175002 2.211920 37 H 9.280153 9.328800 7.030877 5.733100 5.866239 38 H 11.216609 10.978369 8.584908 7.386920 7.378039 39 H 13.423146 12.993610 10.616759 9.475893 9.293479 40 H 12.357264 11.378010 9.332424 8.420143 7.824438 41 H 9.894182 8.989392 6.914584 5.949775 5.387227 42 H 4.146698 2.666767 1.086037 2.177897 2.916768 43 H 3.904404 3.175924 1.092796 2.119447 3.567872 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785159 2.390196 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638987 3.742335 4.076684 3.661503 2.644527 22 C 3.097741 4.147762 4.668021 4.602253 3.857233 23 C 4.748948 5.610003 6.343807 6.642706 6.123820 24 C 4.808069 5.544332 5.973697 6.150949 5.718849 25 C 6.038904 6.588641 6.825970 7.026555 6.757710 26 C 7.156950 7.707733 8.054268 8.350413 8.086731 27 C 8.342177 8.780361 8.992520 9.290761 9.130273 28 C 8.568644 8.887061 8.872343 9.092011 9.040947 29 C 7.669907 7.946293 7.782804 7.900548 7.881841 30 C 6.363651 6.745968 6.682966 6.777751 6.652491 31 C 9.923293 10.164576 10.064310 10.287829 10.312229 32 H 5.544261 6.168035 6.856827 6.517144 5.702508 33 H 5.512110 6.110933 5.997884 4.916347 3.919875 34 H 1.082051 2.112315 3.396578 3.867137 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477729 4.396296 4.396015 3.718036 2.708866 37 H 5.580127 6.386606 7.207316 7.611502 7.135601 38 H 7.261648 7.903485 8.429228 8.778364 8.433438 39 H 9.228148 9.676694 9.959626 10.308099 10.138950 40 H 8.126570 8.297900 7.947416 7.989993 8.069347 41 H 5.770574 6.112077 5.894153 5.864723 5.761158 42 H 4.309609 5.251492 5.279616 4.283271 2.976397 43 H 4.675730 5.871779 6.293813 5.559833 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028237 2.508316 1.400633 27 C 7.279752 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493203 5.522119 4.950430 3.765462 2.422087 30 C 5.133515 4.137288 3.768418 2.486354 1.400079 31 C 8.830034 7.727390 6.620012 5.705345 4.229554 32 H 6.294358 7.318601 9.048275 9.452935 10.877877 33 H 5.002245 6.455605 8.792021 8.602598 9.778918 34 H 2.952361 3.060902 4.297659 4.659876 5.983250 35 H 4.927932 5.331163 6.761859 6.306820 6.970287 36 H 1.085131 2.130472 4.480403 3.914637 4.954083 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288189 4.840225 2.737289 2.738098 2.162792 39 H 8.220337 6.865029 5.070495 4.653082 3.404440 40 H 6.954326 6.157913 5.889746 4.632840 3.404759 41 H 4.485453 3.744866 4.035460 2.679306 2.147746 42 H 2.758863 4.154230 6.485643 6.219504 7.373702 43 H 3.083530 4.120940 6.096073 6.161580 7.454315 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911978 13.226830 13.596529 12.710794 11.338627 33 H 11.050332 12.174989 12.169223 11.033940 9.785791 34 H 6.956752 8.214988 8.615729 7.862077 6.537139 35 H 8.152261 8.969771 8.756987 7.676686 6.709830 36 H 6.255721 7.326186 7.328989 6.260278 4.972546 37 H 2.922393 4.252341 5.282173 5.303549 4.304215 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613892 9.736809 9.785091 8.719066 7.450767 43 H 8.520687 9.749971 10.035677 9.154703 7.836404 31 32 33 34 35 31 C 0.000000 32 H 15.003789 0.000000 33 H 13.457991 4.167118 0.000000 34 H 10.001906 5.503533 6.081403 0.000000 35 H 9.858437 7.869067 6.991817 4.191336 0.000000 36 H 8.647184 6.863910 4.862929 3.961907 5.183849 37 H 6.621748 9.745271 9.770390 5.003149 7.565866 38 H 4.582882 11.781522 11.256859 6.902126 8.596889 39 H 2.675766 14.044671 13.147264 9.020536 9.924194 40 H 2.676336 13.172115 11.220124 8.442886 7.762923 41 H 4.595761 10.703346 8.914023 6.100047 5.951150 42 H 11.094116 5.195805 2.573369 4.785756 6.274566 43 H 11.400933 4.810924 3.530605 4.753462 7.328224 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591746 2.279542 0.000000 39 H 8.314760 4.705620 2.453690 0.000000 40 H 6.592312 6.321139 4.956646 4.303347 0.000000 41 H 4.196555 4.776439 4.296375 4.955385 2.475203 42 H 2.491542 7.490836 8.824426 10.690714 8.999655 43 H 3.228696 6.971557 8.520709 10.600015 9.613827 41 42 43 41 H 0.000000 42 H 6.659498 0.000000 43 H 7.239254 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259631 0.0643839 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9808832946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9467321923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2243 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3240 240. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001251 -0.000000355 -0.000000074 2 9 -0.000000194 -0.000001635 0.000000108 3 9 -0.000001252 0.000001144 0.000000028 4 8 0.000001127 0.000000837 -0.000000163 5 1 0.000001211 0.000000744 -0.000000067 6 7 0.000000074 0.000002078 -0.000000171 7 7 0.000000842 0.000001561 -0.000000190 8 7 0.000000152 0.000001820 -0.000000163 9 7 -0.000000001 -0.000000088 -0.000000020 10 7 -0.000000953 -0.000001868 0.000000265 11 6 0.000000449 0.000001392 0.000000076 12 6 -0.000000192 0.000002022 0.000000148 13 6 0.000000235 0.000001780 -0.000000068 14 6 -0.000000013 0.000000276 -0.000000121 15 6 0.000000071 0.000000660 0.000000050 16 6 -0.000000105 -0.000000402 0.000000034 17 6 -0.000000672 -0.000001189 -0.000000019 18 6 -0.000001211 -0.000000644 0.000000160 19 6 -0.000001487 -0.000000388 0.000000109 20 6 -0.000001190 0.000000541 0.000000077 21 6 0.000000150 0.000000612 -0.000000025 22 6 0.000000430 0.000000104 -0.000000029 23 6 0.000001350 -0.000000657 -0.000000137 24 6 0.000000434 -0.000000664 0.000000039 25 6 0.000000267 -0.000000806 -0.000000045 26 6 0.000000725 -0.000001226 -0.000000059 27 6 0.000000441 -0.000001241 0.000000156 28 6 -0.000000405 -0.000001431 0.000000165 29 6 -0.000000949 -0.000001112 0.000000256 30 6 -0.000000554 -0.000000878 0.000000069 31 6 -0.000000513 -0.000001895 -0.000000286 32 1 0.000000950 0.000001437 -0.000000155 33 1 -0.000000754 0.000002360 0.000000033 34 1 0.000000570 -0.000000683 -0.000000067 35 1 -0.000001650 -0.000001336 0.000000258 36 1 -0.000000385 0.000000884 0.000000063 37 1 0.000001664 -0.000001039 -0.000000138 38 1 0.000001312 -0.000001292 -0.000000062 39 1 0.000000826 -0.000001770 -0.000000056 40 1 -0.000001458 -0.000001038 0.000000111 41 1 -0.000000937 -0.000000507 0.000000061 42 1 -0.000000344 0.000001865 -0.000000020 43 1 0.000000689 0.000002026 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000077 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 23 37 DE= 4.09D-11 DEPred=-1.19D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00252 0.00281 0.00849 0.01072 Eigenvalues --- 0.01196 0.01439 0.01511 0.01561 0.01793 Eigenvalues --- 0.01846 0.01885 0.01959 0.01999 0.02093 Eigenvalues --- 0.02102 0.02119 0.02151 0.02158 0.02186 Eigenvalues --- 0.02197 0.02212 0.02225 0.02247 0.02354 Eigenvalues --- 0.02431 0.02443 0.02481 0.02531 0.02604 Eigenvalues --- 0.02792 0.03389 0.04112 0.05100 0.05402 Eigenvalues --- 0.05499 0.05804 0.06594 0.06767 0.07285 Eigenvalues --- 0.07656 0.08147 0.09050 0.09997 0.12231 Eigenvalues --- 0.13022 0.14562 0.15764 0.15897 0.15963 Eigenvalues --- 0.15989 0.15998 0.16003 0.16008 0.16108 Eigenvalues --- 0.16632 0.17535 0.17884 0.20478 0.21137 Eigenvalues --- 0.21998 0.22227 0.22642 0.22933 0.23849 Eigenvalues --- 0.23997 0.24217 0.24449 0.24592 0.24969 Eigenvalues --- 0.25002 0.25018 0.25918 0.26124 0.26853 Eigenvalues --- 0.29001 0.29795 0.30494 0.31251 0.31656 Eigenvalues --- 0.32309 0.33267 0.34287 0.34793 0.34988 Eigenvalues --- 0.35053 0.35155 0.35240 0.35367 0.35386 Eigenvalues --- 0.35426 0.35478 0.35609 0.35732 0.35781 Eigenvalues --- 0.35948 0.36003 0.36281 0.40085 0.40462 Eigenvalues --- 0.41974 0.42561 0.43781 0.45788 0.46253 Eigenvalues --- 0.46676 0.47838 0.48184 0.48563 0.49626 Eigenvalues --- 0.50309 0.51252 0.51700 0.52465 0.53733 Eigenvalues --- 0.55285 0.56590 0.57212 0.58034 0.61885 Eigenvalues --- 0.64360 0.66022 1.28292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.31111583D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27328 0.72672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 0.00000 -0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 -0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45984 0.00000 0.00000 -0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 -0.00000 0.00000 -0.00000 2.06508 R21 2.98239 0.00000 -0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78936 R24 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 0.00000 -0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 0.00000 -0.00000 0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R40 2.04894 0.00000 0.00000 -0.00000 0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 0.00000 -0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 0.00000 -0.00000 1.94927 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 0.00000 -0.00000 1.90544 A18 1.96291 0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 -0.00000 0.00000 0.00000 0.00000 1.97559 A22 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A23 2.00859 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 -0.00000 0.00000 -0.00000 0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 0.00000 -0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 -0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07533 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11161 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02661 A46 2.12819 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94729 0.00000 0.00000 -0.00000 0.00000 1.94729 A49 1.99239 -0.00000 0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 -0.00000 0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 -0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 -0.00000 0.00000 2.07835 A57 2.20769 0.00000 -0.00000 0.00000 -0.00000 2.20769 A58 2.11809 0.00000 -0.00000 0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 0.00000 -0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 -0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 0.00000 2.07303 A64 2.08850 0.00000 -0.00000 0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 0.00000 -0.00000 2.09354 A70 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 0.00000 -0.00000 0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 -0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A76 3.14163 0.00000 -0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 -0.00000 0.00000 -0.00000 3.13184 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84887 0.00000 -0.00000 -0.00000 -0.00000 -0.84887 D6 1.67851 0.00000 -0.00000 -0.00000 -0.00000 1.67851 D7 2.90044 0.00000 0.00000 -0.00000 -0.00000 2.90044 D8 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13288 -0.00000 -0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00000 0.00000 3.11766 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11937 -0.00000 -0.00000 -0.00000 -0.00000 -3.11938 D19 0.02053 -0.00000 -0.00000 -0.00000 -0.00000 0.02052 D20 -0.84137 0.00000 0.00000 0.00000 0.00001 -0.84136 D21 -2.99578 0.00000 0.00000 0.00000 0.00001 -2.99577 D22 1.21453 0.00000 0.00000 0.00000 0.00001 1.21454 D23 2.27155 0.00000 0.00001 0.00001 0.00001 2.27156 D24 0.11714 0.00000 0.00001 0.00001 0.00001 0.11715 D25 -1.95574 0.00000 0.00001 0.00001 0.00001 -1.95573 D26 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 -0.00000 0.00000 -3.12992 D28 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 0.00000 -0.00000 -0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 -0.00000 -0.00000 -0.00000 -1.30600 D32 -2.61178 0.00000 -0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99333 0.00000 -0.00000 -0.00000 -0.00000 -2.99333 D34 0.80562 -0.00000 -0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 0.00000 -0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 0.00000 -0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 D38 1.59689 0.00000 -0.00000 -0.00000 -0.00000 1.59688 D39 -0.03237 0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 0.00000 0.00000 0.00000 0.00000 -2.58344 D41 2.44211 0.00000 0.00000 0.00000 0.00000 2.44211 D42 -0.10896 0.00000 0.00000 0.00000 0.00001 -0.10896 D43 0.08146 0.00000 -0.00000 -0.00000 -0.00000 0.08146 D44 2.67880 0.00000 -0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 -0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 0.00000 0.00000 -0.00000 -0.00000 0.19696 D47 -2.87260 -0.00000 -0.00000 -0.00000 -0.00001 -2.87261 D48 0.28530 -0.00000 -0.00000 -0.00000 -0.00001 0.28530 D49 -0.25156 -0.00000 -0.00000 -0.00000 -0.00001 -0.25156 D50 2.90635 -0.00000 -0.00000 -0.00000 -0.00001 2.90634 D51 2.31319 -0.00000 -0.00001 -0.00000 -0.00001 2.31319 D52 -0.81208 0.00000 -0.00000 -0.00000 -0.00001 -0.81209 D53 0.01597 -0.00000 0.00001 0.00000 0.00001 0.01598 D54 3.06219 -0.00000 0.00001 0.00000 0.00001 3.06220 D55 -2.55518 0.00000 0.00001 0.00001 0.00001 -2.55517 D56 0.49104 0.00000 0.00000 0.00000 0.00001 0.49104 D57 1.16963 0.00000 0.00001 0.00001 0.00001 1.16964 D58 -2.06734 0.00000 0.00001 0.00000 0.00001 -2.06733 D59 -0.23756 0.00000 0.00000 0.00000 0.00000 -0.23755 D60 -2.57425 0.00000 0.00000 -0.00000 0.00000 -2.57425 D61 2.28078 0.00000 -0.00000 0.00000 0.00000 2.28078 D62 -0.05591 0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20734 0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 -0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 0.00000 0.00000 0.00001 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49325 0.00000 0.00000 0.00000 0.00001 -2.49325 D71 -0.24881 -0.00000 -0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00000 -0.00001 2.71496 D73 2.79693 -0.00000 -0.00000 -0.00000 -0.00001 2.79693 D74 -0.24643 0.00000 -0.00000 -0.00000 -0.00000 -0.24644 D75 -0.04921 0.00000 0.00001 0.00000 0.00001 -0.04920 D76 3.07537 0.00000 0.00001 0.00000 0.00001 3.07538 D77 1.28781 0.00000 0.00001 0.00000 0.00001 1.28782 D78 -1.87079 0.00000 0.00001 0.00000 0.00001 -1.87078 D79 -2.66729 0.00000 0.00001 0.00000 0.00001 -2.66728 D80 0.45729 0.00000 0.00001 0.00000 0.00001 0.45730 D81 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D83 -3.12206 0.00000 0.00000 -0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 -0.00000 0.00000 0.00940 D85 -2.95246 0.00000 0.00002 -0.00000 0.00001 -2.95245 D86 0.18976 0.00000 0.00002 -0.00000 0.00001 0.18977 D87 0.19968 0.00000 0.00002 -0.00000 0.00001 0.19969 D88 -2.94129 0.00000 0.00002 -0.00000 0.00001 -2.94127 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02183 0.00000 0.00000 -0.00000 0.00000 0.02183 D91 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 -0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 -0.00000 0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D99 3.12477 0.00000 -0.00000 0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 -0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.666828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730794 5.239323 7.315604 2 9 0 -1.079514 8.016974 3.887082 3 9 0 3.945407 9.708241 4.073001 4 8 0 3.113675 5.632043 4.849712 5 1 0 3.280769 5.418307 3.910064 6 7 0 5.201828 7.490049 0.926818 7 7 0 4.345828 6.050952 2.432728 8 7 0 4.955718 7.084431 3.061157 9 7 0 2.068318 7.504060 8.474338 10 7 0 -0.544655 9.412630 15.371752 11 6 0 4.517556 6.343121 1.156033 12 6 0 5.455028 7.929697 2.148929 13 6 0 4.961419 7.152163 4.512504 14 6 0 3.563671 6.915116 5.054702 15 6 0 2.451249 8.030364 4.957250 16 6 0 1.093619 7.559635 4.619563 17 6 0 0.155041 8.435486 4.211384 18 6 0 0.398023 9.853903 4.350939 19 6 0 1.687874 10.265461 4.332402 20 6 0 2.694990 9.394189 4.474907 21 6 0 3.121728 7.536350 6.307899 22 6 0 2.340404 6.870453 7.370297 23 6 0 1.069798 5.464140 8.881115 24 6 0 1.347516 6.719544 9.346849 25 6 0 0.942853 7.281669 10.650171 26 6 0 0.410099 6.470425 11.660038 27 6 0 0.023803 7.013312 12.874792 28 6 0 0.172656 8.387153 13.098268 29 6 0 0.710430 9.207537 12.100522 30 6 0 1.091111 8.653324 10.888506 31 6 0 -0.223942 8.954227 14.355608 32 1 0 4.136225 5.705665 0.371708 33 1 0 5.982338 8.833432 2.414698 34 1 0 0.856505 6.508458 4.717730 35 1 0 -0.441705 10.492486 4.620406 36 1 0 3.768344 8.308199 6.712431 37 1 0 0.512335 4.671930 9.358874 38 1 0 0.303135 5.402213 11.508119 39 1 0 -0.386384 6.377942 13.651274 40 1 0 0.826383 10.271016 12.275786 41 1 0 1.507924 9.282457 10.111327 42 1 0 5.362874 8.117195 4.807499 43 1 0 5.603931 6.360726 4.906214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231437 0.000000 3 F 5.948968 5.305165 0.000000 4 O 2.854333 4.919083 4.232074 0.000000 5 H 3.745953 5.075989 4.344171 0.978030 0.000000 6 N 7.611205 6.963912 4.049374 4.816811 4.108812 7 N 5.598181 5.951026 4.028224 2.745086 1.927981 8 N 5.648441 6.162451 2.988132 2.949827 2.510391 9 N 2.566246 5.587024 5.268173 4.211310 5.162654 10 N 9.353912 11.581518 12.161818 11.763908 12.726302 11 C 6.850163 6.448844 4.489998 4.014944 3.157468 12 C 6.913940 6.762324 3.023942 4.249161 3.759797 13 C 4.685431 6.134485 2.785494 2.416325 2.488729 14 C 3.358482 4.912900 2.985131 1.375061 1.905431 15 C 3.724353 3.689407 2.414472 2.490445 2.933861 16 C 3.613652 2.338416 3.612192 2.801643 3.142022 17 C 4.725954 1.343298 4.000741 4.125563 4.354806 18 C 5.644455 2.402620 3.561236 5.044565 5.308399 19 C 5.844947 3.593388 2.339710 4.875354 5.119627 20 C 5.124661 4.060682 1.350444 3.803881 4.058302 21 C 2.868188 4.872554 3.223403 2.398490 3.203281 22 C 1.742183 5.014292 4.636943 2.912895 3.868621 23 C 1.714141 6.006402 7.028477 4.523034 5.440757 24 C 2.542422 6.114151 6.595061 4.952395 5.915177 25 C 3.988905 7.097183 7.626451 6.409295 7.373399 26 C 4.704673 8.064092 8.974686 7.375144 8.331254 27 C 6.079919 9.110629 10.005656 8.709599 9.670482 28 C 6.765784 9.303274 9.870886 9.180354 10.143841 29 C 6.299468 8.490108 8.669307 8.434097 9.383417 30 C 4.982993 7.357750 7.463978 7.048825 7.997411 31 C 8.196533 10.545164 11.121332 10.608424 11.571306 32 H 7.363509 6.701039 5.454960 4.593859 3.651621 33 H 7.417016 7.259770 2.768455 4.940385 4.604093 34 H 3.020602 2.591093 4.493952 2.424941 2.778095 35 H 6.291229 2.659459 4.490149 6.026376 6.333142 36 H 3.732751 5.618641 2.993002 3.325676 4.054930 37 H 2.445716 6.607859 8.067891 5.293518 6.157178 38 H 4.431921 8.174894 9.332149 7.230930 8.160699 39 H 6.776401 9.925034 11.027177 9.501278 10.452755 40 H 7.123152 8.892890 8.793788 9.049770 9.977880 41 H 4.920637 6.858389 6.525642 6.602162 7.518663 42 H 5.269226 6.508576 2.253913 3.352112 3.524846 43 H 4.697222 6.960619 3.827637 2.595293 2.697693 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172156 6.618128 6.149446 0.000000 10 N 15.664434 14.235028 13.683032 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804110 15.399173 12 C 1.323236 2.200124 1.340129 7.187612 14.595832 13 C 3.609586 2.432506 1.452938 4.918332 12.383449 14 C 4.478117 2.869372 2.437352 3.778471 11.382330 15 C 4.909379 3.725682 3.280598 3.576806 10.924649 16 C 5.524363 4.199432 4.191689 3.976483 11.033000 17 C 6.095267 5.139291 5.118092 4.764553 11.224892 18 C 6.355230 5.807506 5.486902 5.031309 11.069854 19 C 5.625726 5.332501 4.734324 4.992565 11.295076 20 C 4.743303 4.251234 3.527685 4.467746 11.368239 21 C 5.769314 4.326866 3.756206 2.409185 9.955713 22 C 7.077433 5.391928 5.045229 1.301689 8.877472 23 C 9.189604 7.256612 7.183149 2.307332 7.766943 24 C 9.292273 7.565842 7.256872 1.377061 6.865309 25 C 10.617245 8.978935 8.586916 2.459752 5.389526 26 C 11.798402 10.040376 9.745789 3.737215 4.831661 27 C 13.030476 11.342078 10.983454 4.876973 3.509228 28 C 13.200059 11.688753 11.194569 5.074852 2.595162 29 C 12.164460 10.800295 10.209807 4.230237 3.509736 30 C 10.839116 9.426861 8.869273 2.846744 4.832367 31 C 14.557307 13.094536 12.565414 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553541 16.144768 33 H 2.151200 3.228108 2.128582 7.335258 14.519723 34 H 5.849476 4.195941 4.458646 4.070850 11.131292 35 H 7.382864 6.887207 6.571017 5.484861 10.805930 36 H 6.016441 4.872833 4.029797 2.577022 9.736815 37 H 10.051503 8.035476 8.076203 3.350290 7.729564 38 H 11.845682 9.956252 9.789155 4.091144 5.632925 39 H 13.941904 12.180170 11.882246 5.839039 3.492052 40 H 12.477074 11.273030 10.588442 4.863071 3.493075 41 H 10.060460 8.800977 8.150061 2.481224 5.648194 42 H 3.934327 3.308062 2.069321 4.967468 12.172941 43 H 4.156038 2.792296 2.085226 5.151628 12.515858 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612495 1.517849 0.000000 15 C 4.643884 4.113330 2.696291 1.578214 0.000000 16 C 5.019889 5.026218 3.890677 2.589577 1.476068 17 C 5.722297 5.709588 4.983859 3.826417 2.448062 18 C 6.285186 5.841636 5.305665 4.376423 2.812231 19 C 5.786291 4.941134 4.521190 3.907064 2.443120 20 C 4.862683 3.895217 3.188227 2.690088 1.466997 21 C 5.469355 4.784981 2.599135 1.466883 1.586772 22 C 6.605690 6.171350 3.887937 2.619228 2.679641 23 C 8.505088 8.404257 6.089244 4.792303 4.887804 24 C 8.790922 8.375332 6.051309 4.834472 4.712225 25 C 10.188132 9.646284 7.337343 6.189695 5.936764 26 C 11.279252 10.864712 8.500971 7.333023 7.178236 27 C 12.568702 12.057450 9.712218 8.584527 8.343522 28 C 12.871410 12.165556 9.908218 8.852392 8.461411 29 C 11.936537 11.098571 8.937196 7.939758 7.445974 30 C 10.573485 9.795285 7.608296 6.570250 6.117014 31 C 14.266340 13.501977 11.270408 10.247480 9.815259 32 H 1.080245 3.137527 4.463126 4.870423 5.410227 33 H 3.151424 1.079549 2.875714 4.061958 4.424712 34 H 5.110412 5.455737 4.160143 2.758201 2.217381 35 H 7.335759 6.888217 6.353199 5.387878 3.813750 36 H 5.941077 4.879930 2.756723 2.175002 2.211920 37 H 9.280155 9.328803 7.030875 5.733100 5.866239 38 H 11.216610 10.978370 8.584903 7.386918 7.378039 39 H 13.423147 12.993613 10.616757 9.475893 9.293477 40 H 12.357266 11.378021 9.332433 8.420146 7.824428 41 H 9.894183 8.989403 6.914593 5.949778 5.387217 42 H 4.146698 2.666766 1.086037 2.177896 2.916766 43 H 3.904405 3.175920 1.092796 2.119447 3.567871 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785156 2.390194 1.354045 0.000000 20 C 2.439447 2.727617 2.345797 1.339294 0.000000 21 C 2.638985 3.742332 4.076679 3.661499 2.644528 22 C 3.097738 4.147755 4.668012 4.602247 3.857234 23 C 4.748946 5.609997 6.343799 6.642702 6.123822 24 C 4.808061 5.544318 5.973681 6.150939 5.718849 25 C 6.038893 6.588621 6.825947 7.026541 6.757708 26 C 7.156945 7.707721 8.054253 8.350404 8.086731 27 C 8.342169 8.780344 8.992500 9.290750 9.130273 28 C 8.568629 8.887034 8.872312 9.091993 9.040943 29 C 7.669887 7.946258 7.782765 7.900524 7.881835 30 C 6.363632 6.745935 6.682929 6.777729 6.652485 31 C 9.923277 10.164547 10.064277 10.287810 10.312225 32 H 5.544269 6.168051 6.856844 6.517151 5.702509 33 H 5.512128 6.110959 5.997913 4.916373 3.919893 34 H 1.082051 2.112315 3.396578 3.867134 3.430224 35 H 3.310413 2.180517 1.088827 2.160923 3.326602 36 H 3.477729 4.396293 4.396011 3.718033 2.708870 37 H 5.580126 6.386601 7.207310 7.611498 7.135604 38 H 7.261649 7.903482 8.429222 8.778360 8.433440 39 H 9.228143 9.676681 9.959610 10.308090 10.138951 40 H 8.126546 8.297858 7.947369 7.989965 8.069339 41 H 5.770549 6.112035 5.894107 5.864695 5.761149 42 H 4.309609 5.251493 5.279616 4.283268 2.976396 43 H 4.675732 5.871782 6.293814 5.559831 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423784 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539505 1.475935 0.000000 26 C 6.093810 4.721014 3.028238 2.508316 1.400633 27 C 7.279752 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208959 4.270171 2.794365 29 C 6.493205 5.522120 4.950429 3.765462 2.422087 30 C 5.133517 4.137289 3.768417 2.486354 1.400079 31 C 8.830035 7.727390 6.620011 5.705344 4.229554 32 H 6.294360 7.318602 9.048276 9.452936 10.877877 33 H 5.002252 6.455612 8.792026 8.602606 9.778926 34 H 2.952361 3.060900 4.297659 4.659871 5.983241 35 H 4.927923 5.331149 6.761844 6.306795 6.970252 36 H 1.085131 2.130473 4.480403 3.914639 4.954086 37 H 4.931763 3.482783 1.080100 2.211423 2.943388 38 H 6.288187 4.840224 2.737291 2.738098 2.162792 39 H 8.220336 6.865029 5.070495 4.653082 3.404440 40 H 6.954329 6.157914 5.889745 4.632840 3.404759 41 H 4.485457 3.744867 4.035458 2.679306 2.147746 42 H 2.758861 4.154229 6.485641 6.219504 7.373704 43 H 3.083528 4.120938 6.096069 6.161579 7.454316 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911979 13.226830 13.596528 12.710792 11.338626 33 H 11.050337 12.174996 12.169233 11.033954 9.785804 34 H 6.956750 8.214982 8.615717 7.862060 6.537123 35 H 8.152236 8.969740 8.756941 7.676630 6.709778 36 H 6.255720 7.326187 7.328992 6.260286 4.972554 37 H 2.922394 4.252341 5.282171 5.303546 4.304213 38 H 1.084250 2.131070 3.384593 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613891 9.736809 9.785096 8.719074 7.450774 43 H 8.520684 9.749970 10.035682 9.154712 7.836413 31 32 33 34 35 31 C 0.000000 32 H 15.003788 0.000000 33 H 13.458002 4.167118 0.000000 34 H 10.001893 5.503539 6.081416 0.000000 35 H 9.858388 7.869086 6.991847 4.191336 0.000000 36 H 8.647188 6.863911 4.862936 3.961907 5.183839 37 H 6.621746 9.745272 9.770395 5.003150 7.565853 38 H 4.582882 11.781524 11.256861 6.902129 8.596875 39 H 2.675765 14.044672 13.147269 9.020534 9.924168 40 H 2.676336 13.172112 11.220141 8.442865 7.762856 41 H 4.595761 10.703344 8.914039 6.100025 5.951086 42 H 11.094121 5.195804 2.573369 4.785755 6.274563 43 H 11.400938 4.810926 3.530598 4.753463 7.328222 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591741 2.279547 0.000000 39 H 8.314758 4.705621 2.453690 0.000000 40 H 6.592322 6.321136 4.956646 4.303347 0.000000 41 H 4.196567 4.776436 4.296375 4.955385 2.475203 42 H 2.491540 7.490834 8.824420 10.690712 8.999667 43 H 3.228691 6.971554 8.520700 10.600011 9.613840 41 42 43 41 H 0.000000 42 H 6.659509 0.000000 43 H 7.239267 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259633 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9809473667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9467962645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3304 1200. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1765 1272. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001254 -0.000000319 -0.000000130 2 9 -0.000000306 -0.000001677 0.000000041 3 9 -0.000001099 0.000001236 0.000000093 4 8 0.000001116 0.000000785 -0.000000098 5 1 0.000001217 0.000000732 -0.000000124 6 7 -0.000000035 0.000002054 -0.000000083 7 7 0.000000868 0.000001433 -0.000000157 8 7 0.000000194 0.000001857 -0.000000061 9 7 0.000000051 -0.000000175 -0.000000097 10 7 -0.000000880 -0.000001940 0.000000128 11 6 0.000000554 0.000001516 -0.000000035 12 6 -0.000000233 0.000002012 0.000000013 13 6 0.000000227 0.000001721 -0.000000089 14 6 0.000000121 0.000000471 -0.000000069 15 6 -0.000000267 0.000000499 -0.000000127 16 6 0.000000009 -0.000000423 0.000000103 17 6 -0.000000449 -0.000000989 0.000000117 18 6 -0.000001359 -0.000000983 0.000000221 19 6 -0.000001498 0.000000076 0.000000059 20 6 -0.000001212 0.000000188 0.000000128 21 6 0.000000107 0.000000493 0.000000049 22 6 0.000000416 0.000000156 0.000000059 23 6 0.000001300 -0.000000727 -0.000000155 24 6 0.000000513 -0.000000508 -0.000000022 25 6 0.000000222 -0.000000830 0.000000017 26 6 0.000000674 -0.000001204 -0.000000088 27 6 0.000000392 -0.000001412 0.000000043 28 6 -0.000000342 -0.000001464 0.000000041 29 6 -0.000000832 -0.000001065 0.000000170 30 6 -0.000000500 -0.000000883 0.000000057 31 6 -0.000000674 -0.000001695 0.000000135 32 1 0.000000960 0.000001434 -0.000000137 33 1 -0.000000779 0.000002375 0.000000026 34 1 0.000000575 -0.000000581 -0.000000042 35 1 -0.000001629 -0.000001316 0.000000134 36 1 -0.000000413 0.000000917 0.000000013 37 1 0.000001654 -0.000001060 -0.000000125 38 1 0.000001259 -0.000001270 -0.000000084 39 1 0.000000758 -0.000001760 -0.000000033 40 1 -0.000001399 -0.000001030 0.000000159 41 1 -0.000000884 -0.000000524 0.000000082 42 1 -0.000000343 0.000001879 -0.000000024 43 1 0.000000690 0.000002003 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000879 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 0.000000042 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 23 38 DE= -1.09D-11 DEPred=-2.67D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00171 0.00286 0.00926 0.01072 Eigenvalues --- 0.01203 0.01473 0.01509 0.01573 0.01794 Eigenvalues --- 0.01846 0.01886 0.01973 0.02014 0.02096 Eigenvalues --- 0.02102 0.02151 0.02157 0.02175 0.02188 Eigenvalues --- 0.02197 0.02212 0.02226 0.02251 0.02366 Eigenvalues --- 0.02430 0.02453 0.02485 0.02531 0.02606 Eigenvalues --- 0.02790 0.03400 0.04636 0.05132 0.05382 Eigenvalues --- 0.05545 0.05842 0.06614 0.06840 0.07337 Eigenvalues --- 0.07715 0.08154 0.09100 0.09977 0.12243 Eigenvalues --- 0.13003 0.14929 0.15815 0.15940 0.15964 Eigenvalues --- 0.15991 0.15999 0.16004 0.16008 0.16108 Eigenvalues --- 0.16627 0.17568 0.17936 0.20558 0.21234 Eigenvalues --- 0.22014 0.22444 0.22706 0.22929 0.23873 Eigenvalues --- 0.24017 0.24233 0.24521 0.24605 0.24990 Eigenvalues --- 0.25005 0.25061 0.25940 0.26194 0.27032 Eigenvalues --- 0.28841 0.30021 0.30614 0.31043 0.31547 Eigenvalues --- 0.32446 0.33279 0.34352 0.34822 0.34985 Eigenvalues --- 0.35078 0.35165 0.35253 0.35371 0.35402 Eigenvalues --- 0.35432 0.35485 0.35615 0.35747 0.35782 Eigenvalues --- 0.35952 0.36000 0.36285 0.40091 0.40545 Eigenvalues --- 0.41977 0.42559 0.43819 0.45805 0.46485 Eigenvalues --- 0.46668 0.47833 0.48175 0.48859 0.49674 Eigenvalues --- 0.50666 0.51180 0.51807 0.52482 0.53752 Eigenvalues --- 0.55282 0.56615 0.57271 0.58046 0.62049 Eigenvalues --- 0.64368 0.66093 1.28337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.39199647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71877 0.28123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 0.00000 -0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 -0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 0.00000 0.00000 0.00000 2.98239 R22 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 -0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 -0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 -0.00000 0.00000 -0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R40 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R41 2.64531 -0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 -0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 -0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 -0.00000 0.00000 1.94927 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 -0.00000 0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 -0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97559 0.00000 -0.00000 0.00000 0.00000 1.97559 A22 2.00369 0.00000 -0.00000 0.00000 -0.00000 2.00369 A23 2.00859 0.00000 -0.00000 0.00000 0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 -0.00000 -0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 0.00000 -0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 0.00000 -0.00000 0.00000 2.07611 A30 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09765 0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 0.00000 -0.00000 0.00000 0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00000 0.00000 2.04536 A38 2.05969 0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A41 2.05770 0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02661 0.00000 -0.00000 0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 0.00000 -0.00000 0.00000 0.00000 1.94729 A49 1.99239 0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 0.00000 0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 0.00000 -0.00000 0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 -0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 -0.00000 0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 0.00000 0.00000 -0.00000 -0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84887 0.00000 0.00000 0.00000 0.00000 -0.84887 D6 1.67851 0.00000 0.00000 0.00000 0.00000 1.67851 D7 2.90044 0.00000 0.00000 0.00000 0.00000 2.90044 D8 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 -0.00000 -0.00000 3.11766 D14 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00000 0.00000 -3.11938 D19 0.02052 -0.00000 0.00000 0.00000 0.00000 0.02052 D20 -0.84136 -0.00000 -0.00000 -0.00000 -0.00001 -0.84137 D21 -2.99577 -0.00000 -0.00000 -0.00000 -0.00001 -2.99577 D22 1.21454 -0.00000 -0.00000 -0.00000 -0.00001 1.21453 D23 2.27156 -0.00000 -0.00000 -0.00001 -0.00001 2.27155 D24 0.11715 -0.00000 -0.00000 -0.00001 -0.00001 0.11714 D25 -1.95573 -0.00000 -0.00000 -0.00001 -0.00001 -1.95574 D26 -0.00346 -0.00000 -0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30600 -0.00000 0.00000 0.00000 0.00000 -1.30600 D32 -2.61179 0.00000 0.00000 0.00000 0.00000 -2.61178 D33 -2.99333 -0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80562 -0.00000 0.00000 0.00000 0.00000 0.80562 D35 -0.50016 0.00000 0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90267 D38 1.59688 0.00000 0.00000 0.00000 0.00000 1.59688 D39 -0.03236 0.00000 -0.00000 0.00000 -0.00000 -0.03236 D40 -2.58344 0.00000 -0.00000 0.00000 -0.00000 -2.58344 D41 2.44211 0.00000 -0.00000 -0.00000 -0.00000 2.44211 D42 -0.10896 0.00000 -0.00000 -0.00000 -0.00000 -0.10896 D43 0.08146 -0.00000 0.00000 -0.00000 0.00000 0.08146 D44 2.67880 -0.00000 0.00000 0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 -0.00000 -0.00000 0.19696 D47 -2.87261 -0.00000 0.00000 0.00000 0.00001 -2.87260 D48 0.28530 -0.00000 0.00000 0.00000 0.00000 0.28530 D49 -0.25156 0.00000 0.00000 0.00000 0.00001 -0.25156 D50 2.90634 0.00000 0.00000 0.00000 0.00000 2.90635 D51 2.31319 0.00000 0.00000 0.00000 0.00001 2.31319 D52 -0.81209 0.00000 0.00000 0.00000 0.00001 -0.81208 D53 0.01598 -0.00000 -0.00000 -0.00001 -0.00001 0.01597 D54 3.06220 -0.00000 -0.00000 -0.00000 -0.00001 3.06219 D55 -2.55517 -0.00000 -0.00000 -0.00001 -0.00001 -2.55518 D56 0.49104 -0.00000 -0.00000 -0.00000 -0.00001 0.49104 D57 1.16964 -0.00000 -0.00000 -0.00001 -0.00001 1.16963 D58 -2.06733 -0.00000 -0.00000 -0.00001 -0.00001 -2.06734 D59 -0.23755 -0.00000 -0.00000 -0.00000 -0.00000 -0.23756 D60 -2.57425 -0.00000 -0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 -0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 -0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12858 D64 -0.20734 -0.00000 -0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 -0.00000 -0.00000 -2.85083 D68 0.45756 -0.00000 -0.00000 -0.00000 -0.00000 0.45756 D69 0.48154 -0.00000 -0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 -0.00000 -0.00000 -2.49325 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71496 0.00000 0.00000 0.00000 0.00000 2.71496 D73 2.79693 0.00000 0.00000 0.00001 0.00001 2.79693 D74 -0.24644 0.00000 0.00000 0.00000 0.00000 -0.24643 D75 -0.04920 -0.00000 -0.00000 0.00000 0.00000 -0.04920 D76 3.07538 -0.00000 -0.00000 0.00000 0.00000 3.07538 D77 1.28782 -0.00000 -0.00000 0.00000 0.00000 1.28782 D78 -1.87078 -0.00000 -0.00000 0.00000 0.00000 -1.87078 D79 -2.66728 -0.00000 -0.00000 0.00000 -0.00000 -2.66728 D80 0.45730 -0.00000 -0.00000 0.00000 -0.00000 0.45730 D81 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 0.00000 -0.00000 -3.12206 D84 0.00940 0.00000 -0.00000 0.00000 0.00000 0.00940 D85 -2.95245 -0.00000 -0.00000 0.00000 -0.00000 -2.95245 D86 0.18977 -0.00000 -0.00000 0.00000 -0.00000 0.18977 D87 0.19969 -0.00000 -0.00000 0.00000 -0.00000 0.19969 D88 -2.94127 -0.00000 -0.00000 0.00000 -0.00000 -2.94128 D89 -3.13196 -0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 0.00000 -0.00000 -3.12039 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13396 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 -0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 0.00000 0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 -0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.999893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730794 5.239321 7.315606 2 9 0 -1.079509 8.016971 3.887073 3 9 0 3.945413 9.708243 4.073017 4 8 0 3.113676 5.632043 4.849713 5 1 0 3.280772 5.418305 3.910065 6 7 0 5.201816 7.490056 0.926819 7 7 0 4.345831 6.050950 2.432729 8 7 0 4.955716 7.084432 3.061158 9 7 0 2.068319 7.504059 8.474339 10 7 0 -0.544653 9.412631 15.371752 11 6 0 4.517553 6.343122 1.156034 12 6 0 5.455017 7.929703 2.148929 13 6 0 4.961419 7.152161 4.512505 14 6 0 3.563672 6.915114 5.054704 15 6 0 2.451250 8.030364 4.957251 16 6 0 1.093621 7.559635 4.619563 17 6 0 0.155045 8.435484 4.211378 18 6 0 0.398026 9.853901 4.350928 19 6 0 1.687876 10.265462 4.332397 20 6 0 2.694992 9.394189 4.474911 21 6 0 3.121729 7.536348 6.307900 22 6 0 2.340405 6.870452 7.370298 23 6 0 1.069798 5.464139 8.881116 24 6 0 1.347516 6.719543 9.346850 25 6 0 0.942853 7.281669 10.650172 26 6 0 0.410096 6.470426 11.660037 27 6 0 0.023801 7.013313 12.874792 28 6 0 0.172657 8.387154 13.098269 29 6 0 0.710434 9.207537 12.100523 30 6 0 1.091114 8.653323 10.888508 31 6 0 -0.223940 8.954228 14.355609 32 1 0 4.136224 5.705665 0.371709 33 1 0 5.982321 8.833442 2.414699 34 1 0 0.856506 6.508458 4.717733 35 1 0 -0.441704 10.492485 4.620386 36 1 0 3.768345 8.308197 6.712432 37 1 0 0.512335 4.671929 9.358875 38 1 0 0.303130 5.402214 11.508119 39 1 0 -0.386389 6.377944 13.651273 40 1 0 0.826388 10.271015 12.275788 41 1 0 1.507929 9.282456 10.111329 42 1 0 5.362875 8.117193 4.807501 43 1 0 5.603932 6.360723 4.906213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231441 0.000000 3 F 5.948964 5.305168 0.000000 4 O 2.854333 4.919081 4.232075 0.000000 5 H 3.745954 5.075987 4.344176 0.978030 0.000000 6 N 7.611202 6.963892 4.049379 4.816808 4.108810 7 N 5.598182 5.951023 4.028235 2.745087 1.927981 8 N 5.648441 6.162443 2.988137 2.949827 2.510390 9 N 2.566246 5.587030 5.268163 4.211310 5.162655 10 N 9.353912 11.581528 12.161805 11.763908 12.726303 11 C 6.850162 6.448833 4.490008 4.014943 3.157467 12 C 6.913937 6.762306 3.023942 4.249159 3.759795 13 C 4.685431 6.134482 2.785494 2.416325 2.488727 14 C 3.358482 4.912899 2.985130 1.375061 1.905431 15 C 3.724354 3.689406 2.414471 2.490446 2.933864 16 C 3.613653 2.338416 3.612194 2.801643 3.142023 17 C 4.725958 1.343298 4.000743 4.125561 4.354805 18 C 5.644460 2.402620 3.561236 5.044564 5.308399 19 C 5.844952 3.593389 2.339709 4.875356 5.119630 20 C 5.124661 4.060682 1.350445 3.803882 4.058305 21 C 2.868188 4.872556 3.223397 2.398490 3.203281 22 C 1.742183 5.014296 4.636936 2.912895 3.868621 23 C 1.714141 6.006408 7.028470 4.523034 5.440758 24 C 2.542423 6.114158 6.595052 4.952396 5.915178 25 C 3.988905 7.097191 7.626441 6.409295 7.373400 26 C 4.704673 8.064099 8.974676 7.375144 8.331255 27 C 6.079920 9.110637 10.005645 8.709600 9.670483 28 C 6.765784 9.303283 9.870873 9.180355 10.143842 29 C 6.299469 8.490118 8.669293 8.434097 9.383417 30 C 4.982994 7.357760 7.463966 7.048825 7.997412 31 C 8.196534 10.545173 11.121319 10.608424 11.571307 32 H 7.363509 6.701029 5.454973 4.593859 3.651621 33 H 7.417012 7.259749 2.768446 4.940382 4.604090 34 H 3.020601 2.591092 4.493955 2.424941 2.778098 35 H 6.291239 2.659457 4.490149 6.026377 6.333142 36 H 3.732751 5.618643 2.992991 3.325676 4.054930 37 H 2.445716 6.607866 8.067885 5.293518 6.157179 38 H 4.431921 8.174899 9.332141 7.230931 8.160700 39 H 6.776401 9.925040 11.027166 9.501278 10.452756 40 H 7.123152 8.892901 8.793774 9.049770 9.977881 41 H 4.920637 6.858399 6.525628 6.602162 7.518663 42 H 5.269226 6.508574 2.253909 3.352112 3.524845 43 H 4.697223 6.960616 3.827635 2.595292 2.697690 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172152 6.618129 6.149445 0.000000 10 N 15.664428 14.235029 13.683030 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804108 15.399171 12 C 1.323236 2.200124 1.340129 7.187608 14.595827 13 C 3.609586 2.432505 1.452938 4.918332 12.383449 14 C 4.478114 2.869374 2.437351 3.778471 11.382329 15 C 4.909372 3.725686 3.280596 3.576806 10.924648 16 C 5.524353 4.199434 4.191685 3.976483 11.033001 17 C 6.095249 5.139289 5.118085 4.764558 11.224899 18 C 6.355210 5.807503 5.486894 5.031317 11.069865 19 C 5.625711 5.332502 4.734319 4.992571 11.295081 20 C 4.743295 4.251238 3.527683 4.467744 11.368236 21 C 5.769310 4.326868 3.756205 2.409185 9.955713 22 C 7.077430 5.391930 5.045229 1.301689 8.877472 23 C 9.189600 7.256613 7.183148 2.307332 7.766943 24 C 9.292268 7.565843 7.256872 1.377061 6.865309 25 C 10.617241 8.978937 8.586915 2.459752 5.389526 26 C 11.798399 10.040378 9.745789 3.737215 4.831661 27 C 13.030471 11.342079 10.983454 4.876974 3.509228 28 C 13.200054 11.688754 11.194568 5.074852 2.595162 29 C 12.164454 10.800297 10.209806 4.230237 3.509736 30 C 10.839110 9.426862 8.869271 2.846743 4.832367 31 C 14.557302 13.094537 12.565413 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553541 16.144767 33 H 2.151200 3.228108 2.128582 7.335251 14.519714 34 H 5.849469 4.195944 4.458645 4.070848 11.131289 35 H 7.382841 6.887204 6.571009 5.484876 10.805950 36 H 6.016437 4.872834 4.029796 2.577022 9.736815 37 H 10.051500 8.035477 8.076203 3.350290 7.729565 38 H 11.845680 9.956254 9.789156 4.091145 5.632925 39 H 13.941900 12.180171 11.882246 5.839039 3.492051 40 H 12.477067 11.273031 10.588440 4.863070 3.493075 41 H 10.060454 8.800978 8.150059 2.481223 5.648194 42 H 3.934327 3.308063 2.069321 4.967468 12.172940 43 H 4.156040 2.792293 2.085226 5.151631 12.515860 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612492 1.517850 0.000000 15 C 4.643883 4.113323 2.696292 1.578215 0.000000 16 C 5.019885 5.026207 3.890676 2.589577 1.476067 17 C 5.722288 5.709572 4.983857 3.826417 2.448062 18 C 6.285174 5.841618 5.305663 4.376424 2.812231 19 C 5.786286 4.941118 4.521190 3.907066 2.443122 20 C 4.862682 3.895208 3.188227 2.690088 1.466997 21 C 5.469354 4.784976 2.599135 1.466883 1.586772 22 C 6.605689 6.171346 3.887938 2.619228 2.679641 23 C 8.505087 8.404254 6.089244 4.792303 4.887804 24 C 8.790921 8.375328 6.051310 4.834472 4.712224 25 C 10.188131 9.646279 7.337343 6.189695 5.936763 26 C 11.279251 10.864709 8.500972 7.333023 7.178235 27 C 12.568701 12.057446 9.712219 8.584527 8.343521 28 C 12.871409 12.165551 9.908219 8.852391 8.461410 29 C 11.936535 11.098565 8.937196 7.939757 7.445973 30 C 10.573483 9.795279 7.608295 6.570250 6.117013 31 C 14.266338 13.501971 11.270408 10.247479 9.815258 32 H 1.080245 3.137527 4.463125 4.870423 5.410228 33 H 3.151424 1.079549 2.875715 4.061954 4.424700 34 H 5.110411 5.455730 4.160143 2.758200 2.217381 35 H 7.335746 6.888198 6.353199 5.387880 3.813751 36 H 5.941076 4.879926 2.756723 2.175002 2.211920 37 H 9.280154 9.328800 7.030875 5.733099 5.866240 38 H 11.216610 10.978368 8.584905 7.386919 7.378039 39 H 13.423147 12.993610 10.616758 9.475893 9.293477 40 H 12.357263 11.378014 9.332432 8.420145 7.824427 41 H 9.894181 8.989396 6.914592 5.949777 5.387216 42 H 4.146698 2.666766 1.086037 2.177896 2.916767 43 H 3.904404 3.175923 1.092796 2.119447 3.567872 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785158 2.390196 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638986 3.742334 4.076683 3.661504 2.644528 22 C 3.097738 4.147759 4.668018 4.602253 3.857233 23 C 4.748947 5.610002 6.343807 6.642708 6.123821 24 C 4.808062 5.544323 5.973689 6.150945 5.718848 25 C 6.038894 6.588627 6.825957 7.026547 6.757706 26 C 7.156945 7.707726 8.054261 8.350409 8.086729 27 C 8.342169 8.780350 8.992510 9.290755 9.130270 28 C 8.568630 8.887040 8.872322 9.091999 9.040941 29 C 7.669888 7.946266 7.782776 7.900531 7.881832 30 C 6.363633 6.745943 6.682941 6.777736 6.652483 31 C 9.923278 10.164554 10.064287 10.287815 10.312222 32 H 5.544267 6.168043 6.856834 6.517147 5.702510 33 H 5.512114 6.110939 5.997889 4.916351 3.919878 34 H 1.082051 2.112315 3.396578 3.867136 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477728 4.396295 4.396015 3.718037 2.708868 37 H 5.580127 6.386606 7.207318 7.611504 7.135603 38 H 7.261649 7.903486 8.429229 8.778365 8.433439 39 H 9.228142 9.676686 9.959619 10.308095 10.138949 40 H 8.126547 8.297866 7.947381 7.989971 8.069336 41 H 5.770550 6.112044 5.894119 5.864702 5.761147 42 H 4.309608 5.251492 5.279615 4.283270 2.976396 43 H 4.675731 5.871780 6.293813 5.559833 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093810 4.721014 3.028238 2.508316 1.400633 27 C 7.279752 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208959 4.270171 2.794365 29 C 6.493204 5.522119 4.950430 3.765462 2.422087 30 C 5.133517 4.137288 3.768417 2.486354 1.400079 31 C 8.830034 7.727390 6.620012 5.705344 4.229554 32 H 6.294359 7.318602 9.048276 9.452936 10.877877 33 H 5.002245 6.455606 8.792021 8.602599 9.778919 34 H 2.952359 3.060898 4.297657 4.659869 5.983239 35 H 4.927931 5.331160 6.761858 6.306811 6.970270 36 H 1.085131 2.130473 4.480403 3.914639 4.954086 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288188 4.840224 2.737291 2.738098 2.162792 39 H 8.220336 6.865029 5.070495 4.653082 3.404440 40 H 6.954328 6.157914 5.889745 4.632840 3.404759 41 H 4.485456 3.744867 4.035458 2.679306 2.147746 42 H 2.758861 4.154229 6.485641 6.219504 7.373704 43 H 3.083529 4.120940 6.096071 6.161582 7.454319 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453843 1.435188 2.454105 3.720310 32 H 11.911979 13.226830 13.596528 12.710792 11.338625 33 H 11.050332 12.174990 12.169226 11.033945 9.785795 34 H 6.956746 8.214979 8.615714 7.862058 6.537121 35 H 8.152252 8.969758 8.756961 7.676651 6.709799 36 H 6.255721 7.326187 7.328992 6.260285 4.972553 37 H 2.922394 4.252342 5.282172 5.303547 4.304214 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613891 9.736809 9.785095 8.719073 7.450773 43 H 8.520687 9.749974 10.035684 9.154713 7.836414 31 32 33 34 35 31 C 0.000000 32 H 15.003788 0.000000 33 H 13.457994 4.167118 0.000000 34 H 10.001890 5.503539 6.081406 0.000000 35 H 9.858409 7.869074 6.991822 4.191336 0.000000 36 H 8.647188 6.863911 4.862930 3.961905 5.183849 37 H 6.621747 9.745272 9.770390 5.003148 7.565867 38 H 4.582882 11.781524 11.256857 6.902126 8.596889 39 H 2.675765 14.044672 13.147264 9.020530 9.924185 40 H 2.676336 13.172111 11.220131 8.442863 7.762879 41 H 4.595761 10.703343 8.914029 6.100024 5.951109 42 H 11.094120 5.195805 2.573369 4.785755 6.274565 43 H 11.400941 4.810924 3.530603 4.753462 7.328224 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591742 2.279546 0.000000 39 H 8.314759 4.705621 2.453690 0.000000 40 H 6.592321 6.321137 4.956646 4.303347 0.000000 41 H 4.196565 4.776437 4.296375 4.955385 2.475203 42 H 2.491540 7.490834 8.824422 10.690713 8.999665 43 H 3.228693 6.971555 8.520704 10.600015 9.613841 41 42 43 41 H 0.000000 42 H 6.659508 0.000000 43 H 7.239267 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259633 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9810210892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9468699845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2866 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2427 2000. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001275 -0.000000319 -0.000000105 2 9 -0.000000238 -0.000001642 0.000000093 3 9 -0.000001206 0.000001124 -0.000000004 4 8 0.000001088 0.000000733 -0.000000132 5 1 0.000001188 0.000000765 -0.000000107 6 7 0.000000058 0.000001982 -0.000000082 7 7 0.000000737 0.000001492 -0.000000156 8 7 0.000000187 0.000001790 -0.000000076 9 7 0.000000041 -0.000000126 0.000000025 10 7 -0.000000880 -0.000001958 0.000000086 11 6 0.000000561 0.000001548 -0.000000034 12 6 -0.000000206 0.000002051 -0.000000016 13 6 0.000000190 0.000001729 -0.000000033 14 6 0.000000178 0.000000601 -0.000000099 15 6 -0.000000069 0.000000382 0.000000106 16 6 -0.000000074 -0.000000455 0.000000002 17 6 -0.000000599 -0.000001092 0.000000005 18 6 -0.000001242 -0.000000657 0.000000118 19 6 -0.000001597 -0.000000346 0.000000139 20 6 -0.000001076 0.000000568 0.000000119 21 6 0.000000067 0.000000602 -0.000000035 22 6 0.000000405 0.000000105 -0.000000040 23 6 0.000001281 -0.000000660 -0.000000101 24 6 0.000000465 -0.000000613 0.000000009 25 6 0.000000238 -0.000000849 -0.000000015 26 6 0.000000716 -0.000001200 -0.000000100 27 6 0.000000396 -0.000001558 0.000000004 28 6 -0.000000336 -0.000001468 -0.000000005 29 6 -0.000000788 -0.000001010 0.000000048 30 6 -0.000000528 -0.000000881 0.000000046 31 6 -0.000000715 -0.000001618 0.000000309 32 1 0.000000953 0.000001436 -0.000000132 33 1 -0.000000748 0.000002349 0.000000022 34 1 0.000000571 -0.000000662 -0.000000060 35 1 -0.000001633 -0.000001354 0.000000259 36 1 -0.000000386 0.000000892 0.000000037 37 1 0.000001666 -0.000001037 -0.000000137 38 1 0.000001273 -0.000001259 -0.000000073 39 1 0.000000765 -0.000001763 -0.000000012 40 1 -0.000001419 -0.000001007 0.000000166 41 1 -0.000000902 -0.000000523 0.000000100 42 1 -0.000000330 0.000001890 -0.000000021 43 1 0.000000676 0.000002020 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000877 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 0.000000040 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 23 39 DE= -1.82D-12 DEPred=-6.00D-12 R= 3.03D-01 Trust test= 3.03D-01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00228 0.00257 0.00862 0.01070 Eigenvalues --- 0.01206 0.01468 0.01515 0.01569 0.01794 Eigenvalues --- 0.01848 0.01886 0.01972 0.02010 0.02095 Eigenvalues --- 0.02102 0.02135 0.02151 0.02157 0.02186 Eigenvalues --- 0.02196 0.02212 0.02223 0.02252 0.02360 Eigenvalues --- 0.02433 0.02469 0.02480 0.02535 0.02609 Eigenvalues --- 0.02791 0.03424 0.04313 0.05128 0.05368 Eigenvalues --- 0.05529 0.05818 0.06606 0.06804 0.07320 Eigenvalues --- 0.07618 0.08171 0.09090 0.09963 0.12239 Eigenvalues --- 0.13040 0.14783 0.15796 0.15905 0.15963 Eigenvalues --- 0.15990 0.15999 0.16004 0.16008 0.16110 Eigenvalues --- 0.16639 0.17545 0.17950 0.20508 0.21156 Eigenvalues --- 0.22007 0.22314 0.22734 0.22934 0.23862 Eigenvalues --- 0.24018 0.24233 0.24491 0.24642 0.24974 Eigenvalues --- 0.25004 0.25087 0.25934 0.26250 0.27015 Eigenvalues --- 0.28879 0.29830 0.30578 0.31272 0.31710 Eigenvalues --- 0.32363 0.33276 0.34306 0.34818 0.34986 Eigenvalues --- 0.35067 0.35161 0.35243 0.35369 0.35396 Eigenvalues --- 0.35427 0.35478 0.35622 0.35738 0.35788 Eigenvalues --- 0.35952 0.35997 0.36324 0.40115 0.40324 Eigenvalues --- 0.41967 0.42559 0.43875 0.45801 0.46381 Eigenvalues --- 0.46670 0.47827 0.48257 0.48666 0.49673 Eigenvalues --- 0.50461 0.51204 0.51767 0.52532 0.53690 Eigenvalues --- 0.55364 0.56635 0.57302 0.58071 0.62172 Eigenvalues --- 0.64376 0.66309 1.28272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.68347702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34847277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45984 0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 -0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 0.00000 -0.00001 -0.00001 2.98239 R22 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 0.00000 0.00000 0.00000 0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 0.00000 0.00000 0.00000 2.09526 A7 2.27719 -0.00000 0.00000 -0.00000 -0.00000 2.27718 A8 1.94927 -0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 -0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11353 -0.00000 0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04536 -0.00000 0.00000 -0.00001 -0.00001 2.04536 A38 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11430 0.00000 0.00000 0.00001 0.00001 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 0.00000 -0.00001 -0.00001 2.11161 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02662 A46 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12819 A47 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 -0.00000 0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13184 -0.00000 0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84887 -0.00000 0.00000 -0.00001 -0.00001 -0.84888 D6 1.67851 0.00000 0.00000 -0.00001 -0.00001 1.67850 D7 2.90044 0.00000 0.00000 -0.00001 -0.00001 2.90043 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11938 -0.00000 0.00000 -0.00001 -0.00001 -3.11939 D19 0.02052 -0.00000 0.00000 -0.00001 -0.00001 0.02052 D20 -0.84137 0.00000 0.00000 0.00002 0.00002 -0.84134 D21 -2.99577 0.00000 0.00000 0.00003 0.00003 -2.99575 D22 1.21453 0.00000 0.00000 0.00003 0.00003 1.21456 D23 2.27155 0.00000 0.00000 0.00004 0.00004 2.27158 D24 0.11714 0.00000 0.00000 0.00004 0.00004 0.11718 D25 -1.95574 0.00000 0.00000 0.00004 0.00004 -1.95570 D26 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 -0.00000 0.00000 -0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 0.00000 -0.00001 -0.00001 -1.30601 D32 -2.61178 -0.00000 0.00000 -0.00001 -0.00001 -2.61179 D33 -2.99333 0.00000 0.00000 -0.00000 -0.00000 -2.99333 D34 0.80562 0.00000 0.00000 -0.00001 -0.00001 0.80562 D35 -0.50016 0.00000 0.00000 -0.00001 -0.00001 -0.50017 D36 -0.89629 0.00000 0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 0.00000 -0.00001 -0.00001 2.90266 D38 1.59688 -0.00000 0.00000 -0.00001 -0.00001 1.59688 D39 -0.03236 0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 0.00000 0.00000 0.00000 0.00000 -2.58343 D41 2.44211 0.00000 0.00000 0.00001 0.00001 2.44212 D42 -0.10896 0.00000 0.00000 0.00001 0.00001 -0.10895 D43 0.08146 0.00000 0.00000 -0.00000 -0.00000 0.08145 D44 2.67880 -0.00000 0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19696 0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87260 -0.00000 0.00000 -0.00002 -0.00002 -2.87262 D48 0.28530 -0.00000 0.00000 -0.00001 -0.00001 0.28529 D49 -0.25156 -0.00000 0.00000 -0.00002 -0.00002 -0.25157 D50 2.90635 -0.00000 0.00000 -0.00001 -0.00001 2.90634 D51 2.31319 -0.00000 0.00000 -0.00002 -0.00002 2.31317 D52 -0.81208 0.00000 0.00000 -0.00002 -0.00002 -0.81210 D53 0.01597 0.00000 0.00000 0.00003 0.00003 0.01600 D54 3.06219 -0.00000 0.00000 0.00002 0.00002 3.06221 D55 -2.55518 0.00000 0.00000 0.00003 0.00003 -2.55516 D56 0.49104 0.00000 0.00000 0.00002 0.00002 0.49105 D57 1.16963 0.00000 0.00000 0.00003 0.00003 1.16966 D58 -2.06734 0.00000 0.00000 0.00002 0.00002 -2.06731 D59 -0.23756 -0.00000 0.00000 0.00001 0.00001 -0.23755 D60 -2.57425 -0.00000 0.00000 0.00001 0.00001 -2.57424 D61 2.28078 -0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 0.00001 0.00001 -2.85083 D68 0.45756 0.00000 0.00000 0.00001 0.00001 0.45757 D69 0.48154 0.00000 0.00000 0.00001 0.00001 0.48155 D70 -2.49325 0.00000 0.00000 0.00001 0.00001 -2.49324 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 0.00000 -0.00001 -0.00001 2.71495 D73 2.79693 -0.00000 0.00000 -0.00002 -0.00002 2.79692 D74 -0.24643 -0.00000 0.00000 -0.00001 -0.00001 -0.24644 D75 -0.04920 0.00000 0.00000 0.00000 0.00000 -0.04920 D76 3.07538 0.00000 0.00000 0.00000 0.00000 3.07538 D77 1.28782 0.00000 0.00000 -0.00000 -0.00000 1.28782 D78 -1.87078 0.00000 0.00000 -0.00000 -0.00000 -1.87079 D79 -2.66728 0.00000 0.00000 0.00000 0.00000 -2.66727 D80 0.45730 0.00000 0.00000 0.00000 0.00000 0.45730 D81 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D83 -3.12206 -0.00000 0.00000 -0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 0.00000 -0.00000 -0.00000 0.00940 D85 -2.95245 -0.00000 0.00000 -0.00000 -0.00000 -2.95246 D86 0.18977 -0.00000 0.00000 -0.00000 -0.00000 0.18976 D87 0.19969 -0.00000 0.00000 -0.00000 -0.00000 0.19969 D88 -2.94128 0.00000 0.00000 -0.00000 -0.00000 -2.94128 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02183 0.00000 0.00000 -0.00000 -0.00000 0.02183 D91 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 0.00000 -0.00000 -0.00000 -3.12039 D93 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D94 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.514635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730798 5.239322 7.315604 2 9 0 -1.079526 8.016973 3.887107 3 9 0 3.945392 9.708238 4.072969 4 8 0 3.113676 5.632043 4.849710 5 1 0 3.280764 5.418310 3.910060 6 7 0 5.201859 7.490038 0.926817 7 7 0 4.345818 6.050963 2.432724 8 7 0 4.955720 7.084433 3.061155 9 7 0 2.068317 7.504061 8.474335 10 7 0 -0.544657 9.412632 15.371748 11 6 0 4.517563 6.343124 1.156030 12 6 0 5.455055 7.929685 2.148929 13 6 0 4.961416 7.152167 4.512502 14 6 0 3.563669 6.915118 5.054698 15 6 0 2.451246 8.030363 4.957246 16 6 0 1.093614 7.559633 4.619565 17 6 0 0.155031 8.435484 4.211401 18 6 0 0.398012 9.853901 4.350963 19 6 0 1.687862 10.265457 4.332412 20 6 0 2.694983 9.394188 4.474900 21 6 0 3.121726 7.536352 6.307895 22 6 0 2.340404 6.870454 7.370294 23 6 0 1.069803 5.464139 8.881114 24 6 0 1.347516 6.719544 9.346847 25 6 0 0.942853 7.281670 10.650169 26 6 0 0.410094 6.470427 11.660034 27 6 0 0.023798 7.013314 12.874788 28 6 0 0.172655 8.387155 13.098266 29 6 0 0.710434 9.207538 12.100521 30 6 0 1.091115 8.653324 10.888505 31 6 0 -0.223943 8.954229 14.355605 32 1 0 4.136227 5.705671 0.371704 33 1 0 5.982379 8.833412 2.414699 34 1 0 0.856502 6.508454 4.717727 35 1 0 -0.441711 10.492482 4.620449 36 1 0 3.768342 8.308201 6.712427 37 1 0 0.512343 4.671928 9.358875 38 1 0 0.303127 5.402215 11.508115 39 1 0 -0.386393 6.377945 13.651269 40 1 0 0.826389 10.271016 12.275785 41 1 0 1.507931 9.282457 10.111327 42 1 0 5.362867 8.117202 4.807495 43 1 0 5.603931 6.360733 4.906216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231430 0.000000 3 F 5.948976 5.305160 0.000000 4 O 2.854333 4.919089 4.232073 0.000000 5 H 3.745953 5.075993 4.344163 0.978030 0.000000 6 N 7.611214 6.963963 4.049369 4.816818 4.108819 7 N 5.598178 5.951032 4.028201 2.745084 1.927980 8 N 5.648441 6.162469 2.988124 2.949829 2.510394 9 N 2.566246 5.587007 5.268190 4.211310 5.162654 10 N 9.353912 11.581491 12.161840 11.763909 12.726302 11 C 6.850167 6.448873 4.489979 4.014948 3.157472 12 C 6.913948 6.762369 3.023948 4.249168 3.759804 13 C 4.685429 6.134492 2.785497 2.416326 2.488732 14 C 3.358482 4.912903 2.985134 1.375061 1.905430 15 C 3.724353 3.689408 2.414474 2.490444 2.933857 16 C 3.613650 2.338417 3.612189 2.801646 3.142020 17 C 4.725947 1.343298 4.000738 4.125567 4.354808 18 C 5.644445 2.402621 3.561236 5.044568 5.308401 19 C 5.844939 3.593385 2.339710 4.875353 5.119624 20 C 5.124662 4.060682 1.350444 3.803882 4.058298 21 C 2.868188 4.872549 3.223416 2.398491 3.203281 22 C 1.742183 5.014281 4.636956 2.912895 3.868620 23 C 1.714141 6.006387 7.028489 4.523034 5.440757 24 C 2.542422 6.114133 6.595077 4.952396 5.915177 25 C 3.988905 7.097161 7.626469 6.409296 7.373399 26 C 4.704673 8.064066 8.974703 7.375144 8.331254 27 C 6.079919 9.110601 10.005675 8.709600 9.670481 28 C 6.765784 9.303248 9.870906 9.180355 10.143841 29 C 6.299469 8.490086 8.669328 8.434097 9.383416 30 C 4.982994 7.357731 7.463998 7.048825 7.997410 31 C 8.196534 10.545137 11.121353 10.608425 11.571306 32 H 7.363513 6.701064 5.454936 4.593862 3.651624 33 H 7.417027 7.259826 2.768483 4.940394 4.604101 34 H 3.020605 2.591093 4.493948 2.424943 2.778090 35 H 6.291212 2.659463 4.490150 6.026375 6.333142 36 H 3.732750 5.618636 2.993023 3.325677 4.054931 37 H 2.445716 6.607845 8.067902 5.293518 6.157177 38 H 4.431921 8.174866 9.332166 7.230931 8.160700 39 H 6.776401 9.925003 11.027195 9.501279 10.452755 40 H 7.123152 8.892870 8.793810 9.049770 9.977879 41 H 4.920637 6.858374 6.525662 6.602162 7.518662 42 H 5.269224 6.508579 2.253922 3.352112 3.524849 43 H 4.697219 6.960626 3.827642 2.595294 2.697701 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172167 6.618124 6.149447 0.000000 10 N 15.664446 14.235024 13.683032 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804112 15.399176 12 C 1.323237 2.200124 1.340129 7.187622 14.595843 13 C 3.609586 2.432507 1.452938 4.918330 12.383448 14 C 4.478125 2.869367 2.437353 3.778472 11.382331 15 C 4.909397 3.725672 3.280600 3.576806 10.924649 16 C 5.524392 4.199427 4.191697 3.976478 11.032995 17 C 6.095312 5.139292 5.118108 4.764538 11.224872 18 C 6.355279 5.807508 5.486918 5.031288 11.069826 19 C 5.625762 5.332495 4.734333 4.992552 11.295061 20 C 4.743322 4.251222 3.527687 4.467747 11.368241 21 C 5.769324 4.326862 3.756207 2.409185 9.955713 22 C 7.077444 5.391924 5.045230 1.301689 8.877472 23 C 9.189614 7.256609 7.183149 2.307332 7.766943 24 C 9.292283 7.565838 7.256873 1.377061 6.865310 25 C 10.617256 8.978931 8.586917 2.459752 5.389527 26 C 11.798413 10.040374 9.745791 3.737215 4.831661 27 C 13.030486 11.342075 10.983456 4.876974 3.509228 28 C 13.200071 11.688749 11.194570 5.074852 2.595162 29 C 12.164471 10.800290 10.209807 4.230237 3.509736 30 C 10.839127 9.426855 8.869273 2.846743 4.832367 31 C 14.557319 13.094532 12.565415 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553543 16.144769 33 H 2.151200 3.228108 2.128582 7.335274 14.519739 34 H 5.849498 4.195933 4.458651 4.070851 11.131292 35 H 7.382917 6.887210 6.571032 5.484828 10.805884 36 H 6.016448 4.872829 4.029797 2.577023 9.736816 37 H 10.051513 8.035473 8.076203 3.350290 7.729565 38 H 11.845693 9.956251 9.789157 4.091145 5.632925 39 H 13.941914 12.180167 11.882248 5.839039 3.492052 40 H 12.477085 11.273024 10.588442 4.863070 3.493076 41 H 10.060471 8.800971 8.150060 2.481223 5.648194 42 H 3.934326 3.308062 2.069320 4.967466 12.172938 43 H 4.156033 2.792305 2.085226 5.151625 12.515853 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054221 3.612504 1.517849 0.000000 15 C 4.643887 4.113350 2.696290 1.578212 0.000000 16 C 5.019901 5.026247 3.890680 2.589578 1.476069 17 C 5.722320 5.709630 4.983865 3.826418 2.448063 18 C 6.285209 5.841682 5.305669 4.376422 2.812231 19 C 5.786303 4.941171 4.521190 3.907060 2.443117 20 C 4.862683 3.895242 3.188227 2.690087 1.466998 21 C 5.469358 4.784991 2.599133 1.466884 1.586771 22 C 6.605693 6.171360 3.887936 2.619229 2.679641 23 C 8.505092 8.404266 6.089242 4.792303 4.887804 24 C 8.790926 8.375342 6.051308 4.834473 4.712225 25 C 10.188135 9.646294 7.337341 6.189696 5.936764 26 C 11.279255 10.864722 8.500971 7.333024 7.178235 27 C 12.568706 12.057460 9.712217 8.584529 8.343522 28 C 12.871414 12.165567 9.908217 8.852392 8.461411 29 C 11.936540 11.098582 8.937193 7.939758 7.445975 30 C 10.573488 9.795296 7.608292 6.570250 6.117015 31 C 14.266343 13.501987 11.270406 10.247481 9.815260 32 H 1.080245 3.137527 4.463127 4.870423 5.410226 33 H 3.151424 1.079549 2.875713 4.061971 4.424741 34 H 5.110419 5.455759 4.160144 2.758201 2.217382 35 H 7.335787 6.888264 6.353199 5.387873 3.813747 36 H 5.941078 4.879938 2.756721 2.175003 2.211921 37 H 9.280159 9.328811 7.030873 5.733100 5.866240 38 H 11.216614 10.978380 8.584904 7.386920 7.378038 39 H 13.423151 12.993623 10.616757 9.475894 9.293477 40 H 12.357268 11.378031 9.332429 8.420146 7.824430 41 H 9.894185 8.989414 6.914588 5.949777 5.387219 42 H 4.146697 2.666766 1.086037 2.177896 2.916763 43 H 3.904408 3.175911 1.092796 2.119447 3.567868 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445830 0.000000 19 C 2.785152 2.390192 1.354044 0.000000 20 C 2.439447 2.727618 2.345799 1.339293 0.000000 21 C 2.638984 3.742327 4.076670 3.661491 2.644529 22 C 3.097735 4.147744 4.667997 4.602237 3.857235 23 C 4.748943 5.609985 6.343783 6.642691 6.123824 24 C 4.808057 5.544302 5.973660 6.150927 5.718851 25 C 6.038888 6.588603 6.825923 7.026527 6.757710 26 C 7.156938 7.707700 8.054226 8.350388 8.086732 27 C 8.342162 8.780323 8.992472 9.290734 9.130274 28 C 8.568624 8.887014 8.872285 9.091978 9.040945 29 C 7.669883 7.946242 7.782740 7.900511 7.881838 30 C 6.363629 6.745920 6.682906 6.777717 6.652488 31 C 9.923272 10.164527 10.064249 10.287795 10.312227 32 H 5.544276 6.168069 6.856863 6.517158 5.702504 33 H 5.512166 6.111012 5.997972 4.916427 3.919933 34 H 1.082051 2.112315 3.396579 3.867131 3.430223 35 H 3.310412 2.180518 1.088826 2.160923 3.326603 36 H 3.477728 4.396288 4.396000 3.718026 2.708873 37 H 5.580123 6.386589 7.207295 7.611488 7.135606 38 H 7.261641 7.903460 8.429195 8.778344 8.433441 39 H 9.228135 9.676658 9.959581 10.308074 10.138952 40 H 8.126543 8.297843 7.947345 7.989953 8.069342 41 H 5.770548 6.112023 5.894087 5.864685 5.761153 42 H 4.309609 5.251495 5.279615 4.283266 2.976394 43 H 4.675734 5.871786 6.293816 5.559830 4.224909 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423784 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539505 1.475935 0.000000 26 C 6.093811 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493204 5.522119 4.950430 3.765462 2.422087 30 C 5.133517 4.137288 3.768418 2.486354 1.400079 31 C 8.830035 7.727390 6.620012 5.705345 4.229554 32 H 6.294360 7.318604 9.048280 9.452939 10.877879 33 H 5.002267 6.455626 8.792038 8.602620 9.778941 34 H 2.952363 3.060902 4.297660 4.659872 5.983242 35 H 4.927907 5.331125 6.761818 6.306762 6.970213 36 H 1.085131 2.130472 4.480403 3.914639 4.954086 37 H 4.931763 3.482783 1.080100 2.211423 2.943388 38 H 6.288189 4.840225 2.737290 2.738098 2.162792 39 H 8.220337 6.865029 5.070495 4.653082 3.404440 40 H 6.954327 6.157914 5.889746 4.632840 3.404759 41 H 4.485455 3.744866 4.035459 2.679306 2.147746 42 H 2.758859 4.154227 6.485639 6.219502 7.373702 43 H 3.083525 4.120935 6.096065 6.161576 7.454312 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911982 13.226833 13.596530 12.710794 11.338627 33 H 11.050351 12.175011 12.169249 11.033971 9.785820 34 H 6.956748 8.214981 8.615718 7.862063 6.537126 35 H 8.152193 8.969695 8.756896 7.676588 6.709739 36 H 6.255722 7.326188 7.328993 6.260284 4.972553 37 H 2.922394 4.252341 5.282172 5.303548 4.304214 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613891 9.736808 9.785093 8.719070 7.450770 43 H 8.520682 9.749968 10.035677 9.154705 7.836406 31 32 33 34 35 31 C 0.000000 32 H 15.003790 0.000000 33 H 13.458019 4.167118 0.000000 34 H 10.001894 5.503542 6.081446 0.000000 35 H 9.858343 7.869111 6.991908 4.191336 0.000000 36 H 8.647188 6.863911 4.862949 3.961909 5.183821 37 H 6.621747 9.745276 9.770406 5.003152 7.565828 38 H 4.582882 11.781527 11.256874 6.902127 8.596833 39 H 2.675766 14.044675 13.147284 9.020531 9.924122 40 H 2.676336 13.172113 11.220158 8.442868 7.762816 41 H 4.595761 10.703345 8.914056 6.100030 5.951051 42 H 11.094119 5.195803 2.573368 4.785755 6.274558 43 H 11.400934 4.810932 3.530584 4.753464 7.328219 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591744 2.279544 0.000000 39 H 8.314760 4.705621 2.453690 0.000000 40 H 6.592320 6.321137 4.956646 4.303347 0.000000 41 H 4.196564 4.776438 4.296375 4.955385 2.475203 42 H 2.491537 7.490832 8.824422 10.690713 8.999661 43 H 3.228686 6.971549 8.520701 10.600010 9.613832 41 42 43 41 H 0.000000 42 H 6.659503 0.000000 43 H 7.239258 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259633 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9807483027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9465972093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000008 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1269 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3240 240. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001289 -0.000000264 -0.000000139 2 9 -0.000000346 -0.000001681 -0.000000000 3 9 -0.000001246 0.000001211 0.000000302 4 8 0.000001064 0.000000780 -0.000000137 5 1 0.000001227 0.000000732 -0.000000078 6 7 -0.000000229 0.000002220 -0.000000151 7 7 0.000001230 0.000001374 -0.000000054 8 7 0.000000214 0.000001837 -0.000000087 9 7 0.000000099 -0.000000167 -0.000000141 10 7 -0.000000921 -0.000001870 0.000000251 11 6 0.000000541 0.000001480 -0.000000050 12 6 -0.000000383 0.000001980 0.000000127 13 6 0.000000300 0.000001737 -0.000000270 14 6 0.000000211 0.000000486 0.000000010 15 6 -0.000000467 0.000000734 -0.000000406 16 6 0.000000115 -0.000000461 0.000000221 17 6 -0.000000410 -0.000000922 0.000000217 18 6 -0.000001534 -0.000001318 0.000000140 19 6 -0.000001189 0.000000452 0.000000029 20 6 -0.000001109 -0.000000178 0.000000165 21 6 0.000000121 0.000000456 0.000000095 22 6 0.000000408 0.000000128 0.000000086 23 6 0.000001240 -0.000000794 -0.000000167 24 6 0.000000552 -0.000000491 -0.000000042 25 6 0.000000218 -0.000000837 0.000000002 26 6 0.000000658 -0.000001256 0.000000020 27 6 0.000000404 -0.000001253 0.000000110 28 6 -0.000000382 -0.000001389 0.000000166 29 6 -0.000000910 -0.000001157 0.000000281 30 6 -0.000000531 -0.000000756 0.000000100 31 6 -0.000000531 -0.000001917 -0.000000304 32 1 0.000000965 0.000001417 -0.000000145 33 1 -0.000000820 0.000002406 0.000000011 34 1 0.000000579 -0.000000516 -0.000000007 35 1 -0.000001683 -0.000001263 0.000000028 36 1 -0.000000442 0.000000894 -0.000000014 37 1 0.000001637 -0.000001058 -0.000000115 38 1 0.000001281 -0.000001284 -0.000000091 39 1 0.000000790 -0.000001757 -0.000000069 40 1 -0.000001408 -0.000001054 0.000000129 41 1 -0.000000890 -0.000000528 0.000000074 42 1 -0.000000358 0.000001839 -0.000000026 43 1 0.000000645 0.000002005 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000125 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 23 40 DE= 5.50D-11 DEPred=-1.51D-11 R=-3.63D+00 Trust test=-3.63D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00199 0.00361 0.00921 0.01073 Eigenvalues --- 0.01221 0.01478 0.01512 0.01573 0.01795 Eigenvalues --- 0.01849 0.01886 0.01973 0.02020 0.02096 Eigenvalues --- 0.02102 0.02151 0.02157 0.02164 0.02189 Eigenvalues --- 0.02196 0.02212 0.02224 0.02249 0.02372 Eigenvalues --- 0.02433 0.02474 0.02507 0.02544 0.02605 Eigenvalues --- 0.02782 0.03429 0.04387 0.05168 0.05406 Eigenvalues --- 0.05593 0.05839 0.06623 0.06899 0.07360 Eigenvalues --- 0.07729 0.08172 0.09079 0.10034 0.12333 Eigenvalues --- 0.13018 0.14729 0.15790 0.15906 0.15963 Eigenvalues --- 0.15993 0.15999 0.16004 0.16009 0.16109 Eigenvalues --- 0.16645 0.17588 0.17943 0.20500 0.21218 Eigenvalues --- 0.22007 0.22552 0.22739 0.22919 0.23856 Eigenvalues --- 0.24030 0.24236 0.24499 0.24636 0.24978 Eigenvalues --- 0.25004 0.25095 0.25942 0.26301 0.26978 Eigenvalues --- 0.28815 0.29774 0.30599 0.31108 0.31591 Eigenvalues --- 0.32374 0.33266 0.34319 0.34832 0.34983 Eigenvalues --- 0.35085 0.35172 0.35247 0.35365 0.35395 Eigenvalues --- 0.35429 0.35480 0.35627 0.35737 0.35779 Eigenvalues --- 0.35954 0.35985 0.36303 0.40154 0.40811 Eigenvalues --- 0.42014 0.42558 0.43842 0.45790 0.46363 Eigenvalues --- 0.46664 0.47839 0.48285 0.48777 0.49662 Eigenvalues --- 0.50443 0.51160 0.51785 0.52503 0.53707 Eigenvalues --- 0.55182 0.56637 0.57358 0.58048 0.62289 Eigenvalues --- 0.64397 0.66421 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.89968794D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22440 0.77560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 0.00000 -0.00000 3.29225 R2 3.23926 0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 0.00000 0.00000 -0.00000 0.00000 2.53847 R4 2.55197 -0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 0.00000 -0.00000 0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 0.00000 -0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 0.00000 2.19203 R16 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 -0.00000 0.00001 -0.00000 0.00001 2.98239 R22 2.77201 0.00000 -0.00000 0.00000 -0.00000 2.77201 R23 2.78937 -0.00000 -0.00000 0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 -0.00000 0.00000 2.99856 R26 2.54563 -0.00000 0.00000 -0.00000 0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 0.00000 -0.00000 2.73222 R29 2.55877 0.00000 0.00000 -0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 -0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 -0.00000 0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58421 0.00000 0.00000 -0.00000 0.00000 2.58421 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 -0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 -0.00000 0.00000 2.64577 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91046 0.00000 0.00000 -0.00000 0.00000 1.91046 A6 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27718 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 -0.00000 0.00000 -0.00000 1.94927 A9 2.00023 -0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21302 -0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 0.00000 -0.00000 1.92403 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 -0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 -0.00000 0.00000 1.96291 A19 1.87510 0.00000 -0.00000 0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.97560 0.00000 -0.00000 0.00000 0.00000 1.97560 A22 2.00370 0.00000 -0.00000 0.00000 -0.00000 2.00370 A23 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 -0.00000 0.00000 2.11353 A26 2.02314 0.00000 -0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 0.00000 -0.00000 2.16536 A28 1.95420 0.00000 0.00000 -0.00000 0.00000 1.95420 A29 2.07611 0.00000 0.00000 -0.00000 0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09765 -0.00000 -0.00000 0.00000 -0.00000 2.09765 A32 2.08358 0.00000 0.00000 -0.00000 0.00000 2.08358 A33 2.10184 0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 0.00000 -0.00000 2.07534 A36 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 -0.00000 0.00000 2.04536 A38 2.05969 0.00000 -0.00000 0.00000 -0.00000 2.05969 A39 2.16493 -0.00000 -0.00000 0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00001 0.00000 -0.00001 2.11430 A41 2.05771 -0.00000 -0.00000 0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00001 -0.00000 0.00000 2.11162 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02662 -0.00000 -0.00000 0.00000 -0.00000 2.02661 A46 2.12819 0.00000 -0.00000 0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 0.00000 -0.00000 1.92587 A48 1.94729 -0.00000 0.00000 -0.00000 0.00000 1.94729 A49 1.99239 0.00000 0.00000 -0.00000 0.00000 1.99239 A50 2.19504 0.00000 0.00000 -0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A54 2.24914 0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 0.00000 2.07835 A57 2.20769 0.00000 -0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 0.00000 -0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 -0.00000 0.00000 2.07303 A64 2.08850 0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 -0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 0.00000 -0.00000 2.09354 A70 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 0.00000 -0.00000 2.10774 A74 2.08011 -0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 -0.00000 0.00000 -0.00000 0.00638 D2 3.13183 0.00000 0.00000 -0.00000 0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 0.00000 -0.00000 0.00000 -0.00000 3.12311 D5 -0.84888 0.00000 0.00001 0.00000 0.00001 -0.84887 D6 1.67850 -0.00000 0.00001 0.00000 0.00001 1.67851 D7 2.90043 0.00000 0.00001 0.00000 0.00001 2.90044 D8 -0.00790 0.00000 -0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 -0.00000 0.00000 -3.13288 D12 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D13 3.11767 -0.00000 -0.00001 0.00000 -0.00001 3.11766 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 0.00000 -0.00000 3.13579 D18 -3.11939 0.00000 0.00001 -0.00000 0.00001 -3.11938 D19 0.02052 -0.00000 0.00001 -0.00000 0.00001 0.02052 D20 -0.84134 -0.00000 -0.00002 -0.00000 -0.00002 -0.84136 D21 -2.99575 -0.00000 -0.00002 -0.00000 -0.00002 -2.99577 D22 1.21456 -0.00000 -0.00002 -0.00000 -0.00002 1.21454 D23 2.27158 -0.00000 -0.00003 -0.00000 -0.00003 2.27156 D24 0.11718 -0.00000 -0.00003 -0.00000 -0.00003 0.11715 D25 -1.95570 -0.00000 -0.00003 -0.00000 -0.00003 -1.95573 D26 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 0.00000 -0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 0.00000 0.00000 -0.00000 -0.00000 1.17823 D31 -1.30601 0.00000 0.00000 -0.00000 0.00000 -1.30601 D32 -2.61179 0.00000 0.00000 -0.00000 0.00000 -2.61179 D33 -2.99333 -0.00000 0.00000 -0.00000 0.00000 -2.99333 D34 0.80562 -0.00000 0.00001 -0.00000 0.00000 0.80562 D35 -0.50017 0.00000 0.00000 -0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00000 0.00000 -0.89629 D37 2.90266 -0.00000 0.00001 -0.00000 0.00000 2.90266 D38 1.59688 0.00000 0.00001 -0.00000 0.00000 1.59688 D39 -0.03236 -0.00000 -0.00000 0.00000 -0.00000 -0.03236 D40 -2.58343 -0.00000 -0.00000 0.00000 -0.00000 -2.58344 D41 2.44212 -0.00000 -0.00001 0.00000 -0.00001 2.44211 D42 -0.10895 -0.00000 -0.00001 0.00000 -0.00000 -0.10896 D43 0.08145 -0.00000 0.00000 -0.00000 0.00000 0.08146 D44 2.67880 -0.00000 0.00000 -0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 -0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 -0.00000 -0.00000 -0.00000 -0.00000 0.19696 D47 -2.87262 0.00000 0.00001 -0.00000 0.00001 -2.87261 D48 0.28529 0.00000 0.00001 -0.00000 0.00001 0.28530 D49 -0.25157 0.00000 0.00001 -0.00000 0.00001 -0.25156 D50 2.90634 0.00000 0.00001 -0.00000 0.00001 2.90634 D51 2.31317 0.00000 0.00002 -0.00000 0.00002 2.31319 D52 -0.81210 0.00000 0.00001 -0.00000 0.00001 -0.81209 D53 0.01600 -0.00000 -0.00002 0.00000 -0.00002 0.01598 D54 3.06221 -0.00000 -0.00001 0.00000 -0.00001 3.06220 D55 -2.55516 -0.00000 -0.00002 0.00000 -0.00002 -2.55518 D56 0.49105 -0.00000 -0.00001 0.00000 -0.00001 0.49104 D57 1.16966 -0.00000 -0.00003 0.00000 -0.00002 1.16964 D58 -2.06731 -0.00000 -0.00002 0.00000 -0.00002 -2.06733 D59 -0.23755 -0.00000 -0.00001 0.00000 -0.00001 -0.23756 D60 -2.57424 0.00000 -0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 0.00000 -0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 0.00000 -0.00000 3.12858 D64 -0.20734 0.00000 -0.00000 0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 0.00000 -0.00000 -2.85083 D68 0.45757 -0.00000 -0.00001 0.00000 -0.00001 0.45756 D69 0.48155 -0.00000 -0.00000 0.00000 -0.00000 0.48154 D70 -2.49324 -0.00000 -0.00001 0.00000 -0.00001 -2.49325 D71 -0.24881 0.00000 0.00000 -0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00001 -0.00000 0.00001 2.71496 D73 2.79692 0.00000 0.00001 -0.00000 0.00001 2.79693 D74 -0.24644 0.00000 0.00001 -0.00000 0.00001 -0.24644 D75 -0.04920 -0.00000 -0.00000 -0.00000 -0.00000 -0.04920 D76 3.07538 -0.00000 -0.00000 -0.00000 -0.00000 3.07538 D77 1.28782 -0.00000 0.00000 -0.00000 0.00000 1.28782 D78 -1.87079 0.00000 0.00000 -0.00000 0.00000 -1.87078 D79 -2.66727 -0.00000 -0.00000 -0.00000 -0.00000 -2.66728 D80 0.45730 -0.00000 -0.00000 -0.00000 -0.00000 0.45730 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D83 -3.12206 0.00000 0.00000 -0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95246 -0.00000 0.00000 -0.00000 0.00000 -2.95245 D86 0.18976 -0.00000 0.00000 -0.00000 0.00000 0.18976 D87 0.19969 -0.00000 0.00000 -0.00000 0.00000 0.19969 D88 -2.94128 -0.00000 0.00000 -0.00000 0.00000 -2.94128 D89 -3.13196 -0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 0.00000 -0.00000 -0.00000 0.02183 D91 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 0.00000 0.00000 -0.00000 0.00000 -3.12039 D93 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 -0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 -0.00000 0.00000 -0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 -0.00000 -0.00000 0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00445 D105 0.00339 -0.00000 -0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 0.00000 -0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.760238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730793 5.239323 7.315604 2 9 0 -1.079514 8.016971 3.887080 3 9 0 3.945406 9.708243 4.073003 4 8 0 3.113675 5.632043 4.849712 5 1 0 3.280773 5.418306 3.910064 6 7 0 5.201828 7.490050 0.926819 7 7 0 4.345833 6.050951 2.432729 8 7 0 4.955718 7.084432 3.061158 9 7 0 2.068317 7.504060 8.474338 10 7 0 -0.544650 9.412630 15.371754 11 6 0 4.517560 6.343119 1.156034 12 6 0 5.455025 7.929699 2.148929 13 6 0 4.961418 7.152164 4.512505 14 6 0 3.563671 6.915116 5.054702 15 6 0 2.451248 8.030365 4.957249 16 6 0 1.093619 7.559635 4.619563 17 6 0 0.155040 8.435484 4.211382 18 6 0 0.398021 9.853901 4.350936 19 6 0 1.687871 10.265461 4.332400 20 6 0 2.694988 9.394189 4.474907 21 6 0 3.121727 7.536350 6.307898 22 6 0 2.340403 6.870453 7.370296 23 6 0 1.069797 5.464140 8.881114 24 6 0 1.347514 6.719544 9.346849 25 6 0 0.942852 7.281669 10.650171 26 6 0 0.410094 6.470426 11.660036 27 6 0 0.023799 7.013313 12.874790 28 6 0 0.172658 8.387153 13.098269 29 6 0 0.710437 9.207536 12.100524 30 6 0 1.091116 8.653323 10.888508 31 6 0 -0.223938 8.954227 14.355610 32 1 0 4.136232 5.705661 0.371710 33 1 0 5.982332 8.833437 2.414698 34 1 0 0.856505 6.508457 4.717730 35 1 0 -0.441707 10.492484 4.620401 36 1 0 3.768343 8.308199 6.712430 37 1 0 0.512334 4.671930 9.358874 38 1 0 0.303125 5.402215 11.508116 39 1 0 -0.386391 6.377944 13.651272 40 1 0 0.826394 10.271014 12.275790 41 1 0 1.507932 9.282456 10.111330 42 1 0 5.362871 8.117197 4.807499 43 1 0 5.603931 6.360728 4.906216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231436 0.000000 3 F 5.948968 5.305166 0.000000 4 O 2.854333 4.919083 4.232074 0.000000 5 H 3.745954 5.075991 4.344173 0.978030 0.000000 6 N 7.611204 6.963911 4.049377 4.816810 4.108811 7 N 5.598182 5.951030 4.028229 2.745086 1.927981 8 N 5.648441 6.162451 2.988134 2.949827 2.510390 9 N 2.566246 5.587025 5.268171 4.211310 5.162655 10 N 9.353912 11.581522 12.161815 11.763909 12.726303 11 C 6.850163 6.448847 4.490003 4.014944 3.157468 12 C 6.913939 6.762321 3.023943 4.249161 3.759796 13 C 4.685431 6.134485 2.785495 2.416325 2.488728 14 C 3.358482 4.912900 2.985132 1.375061 1.905431 15 C 3.724353 3.689407 2.414472 2.490446 2.933864 16 C 3.613651 2.338416 3.612193 2.801643 3.142024 17 C 4.725953 1.343298 4.000742 4.125563 4.354808 18 C 5.644454 2.402620 3.561236 5.044565 5.308401 19 C 5.844947 3.593388 2.339710 4.875355 5.119630 20 C 5.124660 4.060682 1.350444 3.803882 4.058304 21 C 2.868188 4.872554 3.223403 2.398490 3.203281 22 C 1.742183 5.014292 4.636942 2.912895 3.868621 23 C 1.714141 6.006401 7.028475 4.523034 5.440758 24 C 2.542423 6.114152 6.595060 4.952396 5.915178 25 C 3.988905 7.097185 7.626449 6.409296 7.373400 26 C 4.704673 8.064091 8.974684 7.375144 8.331255 27 C 6.079920 9.110629 10.005654 8.709600 9.670483 28 C 6.765784 9.303278 9.870883 9.180355 10.143842 29 C 6.299469 8.490114 8.669304 8.434097 9.383418 30 C 4.982994 7.357756 7.463976 7.048825 7.997412 31 C 8.196534 10.545168 11.121329 10.608424 11.571307 32 H 7.363510 6.701044 5.454966 4.593859 3.651621 33 H 7.417015 7.259765 2.768452 4.940384 4.604091 34 H 3.020601 2.591093 4.493953 2.424941 2.778097 35 H 6.291230 2.659459 4.490149 6.026376 6.333144 36 H 3.732751 5.618642 2.993000 3.325676 4.054930 37 H 2.445716 6.607859 8.067890 5.293518 6.157179 38 H 4.431921 8.174890 9.332148 7.230931 8.160701 39 H 6.776401 9.925032 11.027175 9.501279 10.452756 40 H 7.123152 8.892898 8.793785 9.049770 9.977881 41 H 4.920637 6.858397 6.525639 6.602162 7.518664 42 H 5.269226 6.508575 2.253912 3.352112 3.524846 43 H 4.697223 6.960619 3.827637 2.595293 2.697692 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172156 6.618129 6.149446 0.000000 10 N 15.664433 14.235029 13.683030 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804110 15.399173 12 C 1.323237 2.200124 1.340129 7.187611 14.595831 13 C 3.609586 2.432506 1.452938 4.918331 12.383447 14 C 4.478117 2.869373 2.437352 3.778471 11.382330 15 C 4.909379 3.725685 3.280598 3.576806 10.924649 16 C 5.524363 4.199436 4.191689 3.976483 11.033002 17 C 6.095266 5.139294 5.118092 4.764553 11.224895 18 C 6.355229 5.807510 5.486902 5.031310 11.069858 19 C 5.625725 5.332505 4.734324 4.992567 11.295079 20 C 4.743303 4.251238 3.527685 4.467746 11.368239 21 C 5.769314 4.326867 3.756205 2.409185 9.955713 22 C 7.077433 5.391929 5.045229 1.301689 8.877472 23 C 9.189603 7.256612 7.183148 2.307332 7.766943 24 C 9.292272 7.565843 7.256872 1.377061 6.865310 25 C 10.617244 8.978936 8.586916 2.459752 5.389527 26 C 11.798402 10.040378 9.745789 3.737215 4.831661 27 C 13.030475 11.342079 10.983454 4.876974 3.509228 28 C 13.200059 11.688754 11.194568 5.074852 2.595162 29 C 12.164459 10.800296 10.209806 4.230237 3.509736 30 C 10.839115 9.426861 8.869272 2.846743 4.832367 31 C 14.557307 13.094537 12.565413 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553542 16.144770 33 H 2.151200 3.228108 2.128582 7.335256 14.519719 34 H 5.849475 4.195944 4.458646 4.070850 11.131293 35 H 7.382862 6.887210 6.571017 5.484863 10.805936 36 H 6.016440 4.872834 4.029796 2.577022 9.736814 37 H 10.051502 8.035477 8.076203 3.350290 7.729565 38 H 11.845683 9.956254 9.789156 4.091145 5.632925 39 H 13.941904 12.180171 11.882246 5.839039 3.492052 40 H 12.477072 11.273031 10.588440 4.863070 3.493075 41 H 10.060459 8.800978 8.150059 2.481223 5.648194 42 H 3.934327 3.308062 2.069320 4.967467 12.172938 43 H 4.156038 2.792295 2.085226 5.151628 12.515856 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054220 3.612495 1.517850 0.000000 15 C 4.643886 4.113329 2.696291 1.578214 0.000000 16 C 5.019892 5.026216 3.890677 2.589577 1.476068 17 C 5.722300 5.709586 4.983859 3.826417 2.448062 18 C 6.285188 5.841633 5.305665 4.376423 2.812231 19 C 5.786294 4.941131 4.521190 3.907065 2.443120 20 C 4.862685 3.895216 3.188227 2.690088 1.466997 21 C 5.469356 4.784980 2.599134 1.466883 1.586772 22 C 6.605691 6.171349 3.887937 2.619228 2.679641 23 C 8.505089 8.404256 6.089243 4.792303 4.887804 24 C 8.790923 8.375331 6.051309 4.834472 4.712225 25 C 10.188133 9.646282 7.337342 6.189695 5.936764 26 C 11.279252 10.864712 8.500972 7.333023 7.178236 27 C 12.568703 12.057449 9.712218 8.584528 8.343522 28 C 12.871411 12.165554 9.908217 8.852391 8.461411 29 C 11.936538 11.098569 8.937194 7.939757 7.445975 30 C 10.573486 9.795283 7.608293 6.570250 6.117015 31 C 14.266341 13.501975 11.270406 10.247480 9.815260 32 H 1.080245 3.137527 4.463126 4.870424 5.410230 33 H 3.151424 1.079549 2.875715 4.061957 4.424708 34 H 5.110414 5.455736 4.160143 2.758200 2.217381 35 H 7.335762 6.888214 6.353199 5.387878 3.813750 36 H 5.941078 4.879929 2.756722 2.175002 2.211920 37 H 9.280155 9.328802 7.030875 5.733100 5.866240 38 H 11.216611 10.978371 8.584905 7.386919 7.378039 39 H 13.423148 12.993613 10.616757 9.475893 9.293477 40 H 12.357266 11.378018 9.332430 8.420145 7.824429 41 H 9.894184 8.989400 6.914589 5.949777 5.387219 42 H 4.146698 2.666766 1.086037 2.177896 2.916765 43 H 3.904404 3.175920 1.092796 2.119448 3.567871 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785156 2.390195 1.354045 0.000000 20 C 2.439447 2.727617 2.345797 1.339294 0.000000 21 C 2.638985 3.742332 4.076680 3.661500 2.644528 22 C 3.097737 4.147755 4.668013 4.602248 3.857234 23 C 4.748946 5.609997 6.343800 6.642703 6.123822 24 C 4.808061 5.544318 5.973682 6.150941 5.718849 25 C 6.038894 6.588622 6.825949 7.026543 6.757708 26 C 7.156944 7.707720 8.054253 8.350404 8.086730 27 C 8.342168 8.780344 8.992501 9.290750 9.130272 28 C 8.568630 8.887036 8.872315 9.091995 9.040943 29 C 7.669889 7.946263 7.782770 7.900528 7.881835 30 C 6.363634 6.745940 6.682935 6.777733 6.652486 31 C 9.923279 10.164550 10.064280 10.287812 10.312225 32 H 5.544273 6.168055 6.856848 6.517155 5.702513 33 H 5.512124 6.110954 5.997907 4.916367 3.919889 34 H 1.082051 2.112315 3.396578 3.867135 3.430224 35 H 3.310413 2.180517 1.088827 2.160923 3.326602 36 H 3.477728 4.396294 4.396012 3.718035 2.708870 37 H 5.580125 6.386601 7.207311 7.611499 7.135604 38 H 7.261647 7.903479 8.429219 8.778359 8.433439 39 H 9.228141 9.676680 9.959609 10.308090 10.138950 40 H 8.126549 8.297864 7.947376 7.989970 8.069340 41 H 5.770552 6.112042 5.894115 5.864700 5.761150 42 H 4.309608 5.251492 5.279615 4.283268 2.976395 43 H 4.675732 5.871782 6.293814 5.559832 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093810 4.721015 3.028238 2.508316 1.400633 27 C 7.279752 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493204 5.522119 4.950430 3.765462 2.422087 30 C 5.133517 4.137288 3.768418 2.486354 1.400079 31 C 8.830034 7.727390 6.620012 5.705345 4.229554 32 H 6.294361 7.318604 9.048277 9.452937 10.877879 33 H 5.002250 6.455610 8.792024 8.602603 9.778924 34 H 2.952360 3.060899 4.297658 4.659871 5.983242 35 H 4.927924 5.331150 6.761846 6.306798 6.970256 36 H 1.085131 2.130473 4.480403 3.914639 4.954085 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288188 4.840225 2.737290 2.738098 2.162792 39 H 8.220336 6.865029 5.070495 4.653082 3.404440 40 H 6.954327 6.157914 5.889746 4.632840 3.404759 41 H 4.485455 3.744867 4.035459 2.679306 2.147746 42 H 2.758860 4.154229 6.485641 6.219503 7.373703 43 H 3.083527 4.120938 6.096069 6.161579 7.454315 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911980 13.226832 13.596530 12.710794 11.338628 33 H 11.050336 12.174994 12.169230 11.033950 9.785800 34 H 6.956748 8.214982 8.615718 7.862062 6.537125 35 H 8.152237 8.969742 8.756946 7.676638 6.709786 36 H 6.255721 7.326187 7.328992 6.260284 4.972552 37 H 2.922394 4.252342 5.282172 5.303547 4.304214 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613891 9.736808 9.785094 8.719071 7.450771 43 H 8.520685 9.749971 10.035680 9.154708 7.836409 31 32 33 34 35 31 C 0.000000 32 H 15.003790 0.000000 33 H 13.457999 4.167118 0.000000 34 H 10.001894 5.503542 6.081413 0.000000 35 H 9.858394 7.869090 6.991841 4.191336 0.000000 36 H 8.647187 6.863912 4.862934 3.961907 5.183841 37 H 6.621747 9.745273 9.770393 5.003149 7.565855 38 H 4.582882 11.781525 11.256861 6.902127 8.596873 39 H 2.675765 14.044673 13.147268 9.020532 9.924168 40 H 2.676336 13.172114 11.220136 8.442868 7.762867 41 H 4.595761 10.703346 8.914034 6.100029 5.951097 42 H 11.094119 5.195805 2.573369 4.785754 6.274562 43 H 11.400936 4.810925 3.530599 4.753463 7.328222 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591743 2.279545 0.000000 39 H 8.314759 4.705621 2.453690 0.000000 40 H 6.592319 6.321137 4.956646 4.303347 0.000000 41 H 4.196564 4.776437 4.296375 4.955385 2.475203 42 H 2.491539 7.490833 8.824422 10.690712 8.999662 43 H 3.228690 6.971554 8.520703 10.600013 9.613835 41 42 43 41 H 0.000000 42 H 6.659505 0.000000 43 H 7.239262 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259632 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9808477956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9466966973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000008 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3328 1223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3187 3072. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001295 -0.000000291 -0.000000099 2 9 -0.000000259 -0.000001655 0.000000070 3 9 -0.000001096 0.000001170 0.000000055 4 8 0.000001087 0.000000737 -0.000000102 5 1 0.000001190 0.000000753 -0.000000137 6 7 0.000000009 0.000001984 -0.000000004 7 7 0.000000718 0.000001417 -0.000000172 8 7 0.000000223 0.000001813 -0.000000078 9 7 0.000000045 -0.000000124 -0.000000018 10 7 -0.000000898 -0.000001931 0.000000146 11 6 0.000000599 0.000001572 -0.000000069 12 6 -0.000000209 0.000002089 -0.000000084 13 6 0.000000157 0.000001692 0.000000027 14 6 0.000000224 0.000000705 -0.000000068 15 6 -0.000000103 0.000000316 0.000000087 16 6 -0.000000063 -0.000000484 0.000000023 17 6 -0.000000540 -0.000000966 0.000000028 18 6 -0.000001143 -0.000000727 0.000000176 19 6 -0.000001680 -0.000000331 0.000000143 20 6 -0.000001238 0.000000515 0.000000049 21 6 0.000000063 0.000000545 -0.000000058 22 6 0.000000427 0.000000107 -0.000000037 23 6 0.000001258 -0.000000699 -0.000000096 24 6 0.000000482 -0.000000600 -0.000000015 25 6 0.000000232 -0.000000859 -0.000000005 26 6 0.000000687 -0.000001206 -0.000000049 27 6 0.000000403 -0.000001448 0.000000014 28 6 -0.000000361 -0.000001422 0.000000085 29 6 -0.000000835 -0.000001084 0.000000144 30 6 -0.000000525 -0.000000827 0.000000074 31 6 -0.000000634 -0.000001729 0.000000049 32 1 0.000000952 0.000001436 -0.000000123 33 1 -0.000000758 0.000002344 0.000000017 34 1 0.000000567 -0.000000636 -0.000000043 35 1 -0.000001628 -0.000001354 0.000000198 36 1 -0.000000407 0.000000901 0.000000020 37 1 0.000001660 -0.000001045 -0.000000127 38 1 0.000001270 -0.000001270 -0.000000085 39 1 0.000000764 -0.000001761 -0.000000032 40 1 -0.000001409 -0.000001023 0.000000155 41 1 -0.000000888 -0.000000523 0.000000092 42 1 -0.000000325 0.000001892 -0.000000028 43 1 0.000000686 0.000002008 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000028 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 23 41 DE= -7.37D-11 DEPred=-6.76D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00136 0.00196 0.00267 0.00854 0.01068 Eigenvalues --- 0.01214 0.01465 0.01502 0.01566 0.01794 Eigenvalues --- 0.01850 0.01886 0.01979 0.02016 0.02095 Eigenvalues --- 0.02102 0.02136 0.02151 0.02157 0.02186 Eigenvalues --- 0.02195 0.02212 0.02223 0.02251 0.02361 Eigenvalues --- 0.02432 0.02479 0.02483 0.02539 0.02611 Eigenvalues --- 0.02769 0.03444 0.04343 0.05161 0.05347 Eigenvalues --- 0.05554 0.05823 0.06594 0.06784 0.07338 Eigenvalues --- 0.07600 0.08190 0.09118 0.10157 0.12313 Eigenvalues --- 0.13202 0.14765 0.15811 0.15908 0.15963 Eigenvalues --- 0.15991 0.15999 0.16005 0.16009 0.16107 Eigenvalues --- 0.16624 0.17564 0.17961 0.20479 0.21178 Eigenvalues --- 0.22011 0.22348 0.22761 0.22926 0.23867 Eigenvalues --- 0.24060 0.24256 0.24520 0.24638 0.24979 Eigenvalues --- 0.25003 0.25102 0.25938 0.26338 0.27153 Eigenvalues --- 0.28689 0.29853 0.30655 0.30975 0.31701 Eigenvalues --- 0.32367 0.33281 0.34296 0.34825 0.34986 Eigenvalues --- 0.35058 0.35169 0.35237 0.35363 0.35405 Eigenvalues --- 0.35428 0.35474 0.35652 0.35737 0.35795 Eigenvalues --- 0.35954 0.35985 0.36353 0.40096 0.40379 Eigenvalues --- 0.41977 0.42559 0.44020 0.45800 0.46407 Eigenvalues --- 0.46667 0.47814 0.48270 0.48697 0.49683 Eigenvalues --- 0.50516 0.51281 0.51778 0.52393 0.53658 Eigenvalues --- 0.55245 0.56692 0.57424 0.58203 0.62407 Eigenvalues --- 0.64398 0.66391 1.28298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.67973944D-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: 0.88845 0.11155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84821 0.00000 -0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 0.00000 -0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R12 2.74565 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 -0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 -0.00000 0.00000 -0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 -0.00000 0.00000 2.78936 R24 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99856 -0.00000 -0.00000 0.00000 -0.00000 2.99856 R26 2.54563 0.00000 -0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73222 -0.00000 0.00000 -0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 -0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 0.00000 -0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 0.00000 1.91046 A6 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 -0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 -0.00000 0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 -0.00000 0.00000 0.00000 1.96291 A19 1.87510 -0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 -0.00000 0.00000 0.00000 1.90534 A21 1.97560 -0.00000 -0.00000 -0.00000 -0.00000 1.97559 A22 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A23 2.00859 0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 0.00000 0.00000 2.11353 A26 2.02314 -0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 0.00000 -0.00000 0.00000 0.00000 2.07611 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A32 2.08358 -0.00000 -0.00000 0.00000 0.00000 2.08358 A33 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A37 2.04536 -0.00000 -0.00000 0.00000 -0.00000 2.04536 A38 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 -0.00000 0.00000 2.16492 A40 2.11430 0.00000 0.00000 -0.00000 0.00000 2.11430 A41 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 0.00000 -0.00000 2.11162 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02661 0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12819 A47 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 -0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 -0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 -0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 -0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13184 0.00000 -0.00000 0.00000 0.00000 3.13184 D3 -0.00739 -0.00000 0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84887 -0.00000 -0.00000 -0.00000 -0.00000 -0.84887 D6 1.67851 0.00000 -0.00000 -0.00000 -0.00000 1.67851 D7 2.90044 0.00000 -0.00000 -0.00000 -0.00000 2.90044 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 -0.00000 0.00000 -0.00000 0.00694 D11 -3.13288 -0.00000 -0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00000 0.00000 3.11766 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 0.00000 0.00000 -0.00000 0.00000 3.13579 D18 -3.11938 -0.00000 -0.00000 -0.00000 -0.00000 -3.11938 D19 0.02052 -0.00000 -0.00000 -0.00000 -0.00000 0.02052 D20 -0.84136 0.00000 0.00000 0.00000 0.00000 -0.84136 D21 -2.99577 0.00000 0.00000 0.00000 0.00000 -2.99577 D22 1.21454 0.00000 0.00000 0.00000 0.00000 1.21454 D23 2.27156 0.00000 0.00000 0.00000 0.00001 2.27156 D24 0.11715 0.00000 0.00000 0.00000 0.00001 0.11715 D25 -1.95573 0.00000 0.00000 0.00000 0.00001 -1.95572 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30601 -0.00000 -0.00000 0.00000 0.00000 -1.30600 D32 -2.61179 -0.00000 -0.00000 0.00000 0.00000 -2.61179 D33 -2.99333 0.00000 -0.00000 0.00000 0.00000 -2.99333 D34 0.80562 0.00000 -0.00000 0.00000 0.00000 0.80562 D35 -0.50016 0.00000 -0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 0.00000 -0.00000 0.00000 0.00000 -0.89629 D37 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 D38 1.59688 0.00000 -0.00000 0.00000 0.00000 1.59688 D39 -0.03236 0.00000 0.00000 -0.00000 -0.00000 -0.03236 D40 -2.58344 0.00000 0.00000 -0.00000 -0.00000 -2.58344 D41 2.44211 0.00000 0.00000 -0.00000 -0.00000 2.44211 D42 -0.10896 0.00000 0.00000 -0.00000 -0.00000 -0.10896 D43 0.08146 -0.00000 -0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 -0.00000 0.00000 0.00000 2.67880 D45 -2.40038 0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19696 0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87261 -0.00000 -0.00000 0.00000 0.00000 -2.87261 D48 0.28530 -0.00000 -0.00000 0.00000 -0.00000 0.28530 D49 -0.25156 -0.00000 -0.00000 0.00000 -0.00000 -0.25156 D50 2.90634 0.00000 -0.00000 0.00000 -0.00000 2.90634 D51 2.31319 -0.00000 -0.00000 0.00000 -0.00000 2.31319 D52 -0.81209 0.00000 -0.00000 0.00000 -0.00000 -0.81209 D53 0.01598 -0.00000 0.00000 -0.00000 -0.00000 0.01598 D54 3.06220 -0.00000 0.00000 -0.00000 0.00000 3.06220 D55 -2.55518 -0.00000 0.00000 -0.00000 0.00000 -2.55518 D56 0.49104 0.00000 0.00000 -0.00000 0.00000 0.49104 D57 1.16964 0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06733 0.00000 0.00000 -0.00000 0.00000 -2.06733 D59 -0.23756 -0.00000 0.00000 -0.00000 -0.00000 -0.23756 D60 -2.57425 -0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 -0.00000 0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 0.00000 0.00000 -0.00000 -0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 0.00000 -0.00000 0.00000 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49325 0.00000 0.00000 0.00000 0.00000 -2.49325 D71 -0.24881 -0.00000 -0.00000 0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 0.00000 -0.00000 2.71496 D73 2.79693 0.00000 -0.00000 0.00000 0.00000 2.79693 D74 -0.24644 -0.00000 -0.00000 -0.00000 -0.00000 -0.24644 D75 -0.04920 0.00000 0.00000 -0.00001 -0.00001 -0.04921 D76 3.07538 0.00000 0.00000 -0.00001 -0.00001 3.07537 D77 1.28782 -0.00000 -0.00000 -0.00001 -0.00001 1.28781 D78 -1.87078 0.00000 -0.00000 -0.00001 -0.00001 -1.87079 D79 -2.66728 -0.00000 0.00000 -0.00001 -0.00001 -2.66729 D80 0.45730 -0.00000 0.00000 -0.00001 -0.00001 0.45729 D81 0.00725 -0.00000 -0.00000 0.00000 0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95245 -0.00000 -0.00000 -0.00002 -0.00002 -2.95248 D86 0.18976 -0.00000 -0.00000 -0.00002 -0.00002 0.18974 D87 0.19969 -0.00000 -0.00000 -0.00002 -0.00002 0.19967 D88 -2.94128 -0.00000 -0.00000 -0.00002 -0.00002 -2.94130 D89 -3.13196 0.00000 0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00901 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D94 -0.00642 -0.00000 -0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 -0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 -0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 -0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 -0.00000 0.00000 0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 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 0.000019 0.000004 NO Predicted change in Energy=-3.098713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730783 5.239328 7.315601 2 9 0 -1.079516 8.016947 3.887061 3 9 0 3.945393 9.708246 4.073000 4 8 0 3.113681 5.632044 4.849716 5 1 0 3.280780 5.418307 3.910069 6 7 0 5.201839 7.490052 0.926824 7 7 0 4.345838 6.050956 2.432734 8 7 0 4.955721 7.084439 3.061163 9 7 0 2.068313 7.504062 8.474338 10 7 0 -0.544628 9.412628 15.371764 11 6 0 4.517570 6.343123 1.156039 12 6 0 5.455032 7.929704 2.148934 13 6 0 4.961417 7.152174 4.512510 14 6 0 3.563669 6.915120 5.054704 15 6 0 2.451241 8.030362 4.957244 16 6 0 1.093615 7.559624 4.619553 17 6 0 0.155034 8.435468 4.211367 18 6 0 0.398007 9.853886 4.350920 19 6 0 1.687855 10.265453 4.332388 20 6 0 2.694976 9.394187 4.474900 21 6 0 3.121718 7.536355 6.307897 22 6 0 2.340396 6.870457 7.370295 23 6 0 1.069790 5.464144 8.881113 24 6 0 1.347510 6.719546 9.346849 25 6 0 0.942853 7.281670 10.650174 26 6 0 0.410068 6.470432 11.660028 27 6 0 0.023779 7.013318 12.874785 28 6 0 0.172669 8.387153 13.098276 29 6 0 0.710473 9.207531 12.100541 30 6 0 1.091147 8.653319 10.888523 31 6 0 -0.223921 8.954226 14.355619 32 1 0 4.136244 5.705663 0.371714 33 1 0 5.982337 8.833442 2.414704 34 1 0 0.856507 6.508445 4.717721 35 1 0 -0.441726 10.492465 4.620381 36 1 0 3.768329 8.308209 6.712429 37 1 0 0.512327 4.671933 9.358872 38 1 0 0.303074 5.402224 11.508099 39 1 0 -0.386432 6.377952 13.651258 40 1 0 0.826454 10.271005 12.275816 41 1 0 1.507982 9.282448 10.111352 42 1 0 5.362865 8.117209 4.807504 43 1 0 5.603933 6.360741 4.906224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231428 0.000000 3 F 5.948966 5.305166 0.000000 4 O 2.854334 4.919083 4.232074 0.000000 5 H 3.745954 5.075987 4.344173 0.978030 0.000000 6 N 7.611207 6.963910 4.049378 4.816812 4.108814 7 N 5.598182 5.951021 4.028225 2.745086 1.927981 8 N 5.648443 6.162449 2.988134 2.949828 2.510392 9 N 2.566246 5.587038 5.268172 4.211310 5.162654 10 N 9.353913 11.581556 12.161816 11.763909 12.726304 11 C 6.850164 6.448840 4.490000 4.014945 3.157470 12 C 6.913942 6.762323 3.023946 4.249163 3.759798 13 C 4.685434 6.134484 2.785495 2.416325 2.488729 14 C 3.358483 4.912900 2.985132 1.375061 1.905430 15 C 3.724349 3.689407 2.414472 2.490445 2.933861 16 C 3.613645 2.338416 3.612193 2.801643 3.142021 17 C 4.725946 1.343298 4.000741 4.125562 4.354805 18 C 5.644446 2.402620 3.561236 5.044565 5.308398 19 C 5.844941 3.593388 2.339710 4.875355 5.119628 20 C 5.124657 4.060682 1.350444 3.803882 4.058303 21 C 2.868188 4.872555 3.223402 2.398490 3.203281 22 C 1.742183 5.014296 4.636941 2.912895 3.868621 23 C 1.714141 6.006403 7.028474 4.523035 5.440759 24 C 2.542423 6.114164 6.595060 4.952396 5.915178 25 C 3.988906 7.097204 7.626450 6.409296 7.373401 26 C 4.704673 8.064093 8.974685 7.375146 8.331256 27 C 6.079920 9.110638 10.005654 8.709601 9.670483 28 C 6.765785 9.303306 9.870884 9.180355 10.143843 29 C 6.299470 8.490160 8.669305 8.434096 9.383418 30 C 4.982995 7.357800 7.463977 7.048825 7.997413 31 C 8.196535 10.545200 11.121330 10.608424 11.571308 32 H 7.363510 6.701034 5.454962 4.593860 3.651622 33 H 7.417019 7.259771 2.768460 4.940387 4.604094 34 H 3.020596 2.591093 4.493953 2.424941 2.778093 35 H 6.291220 2.659459 4.490149 6.026376 6.333141 36 H 3.732752 5.618642 2.992999 3.325676 4.054930 37 H 2.445716 6.607859 8.067889 5.293519 6.157179 38 H 4.431921 8.174874 9.332150 7.230933 8.160702 39 H 6.776401 9.925030 11.027176 9.501280 10.452757 40 H 7.123153 8.892958 8.793786 9.049769 9.977881 41 H 4.920639 6.858458 6.525640 6.602161 7.518664 42 H 5.269229 6.508575 2.253913 3.352112 3.524847 43 H 4.697229 6.960618 3.827637 2.595293 2.697693 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172157 6.618128 6.149445 0.000000 10 N 15.664434 14.235027 13.683027 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804110 15.399174 12 C 1.323236 2.200124 1.340129 7.187612 14.595829 13 C 3.609586 2.432506 1.452938 4.918329 12.383440 14 C 4.478118 2.869371 2.437352 3.778471 11.382328 15 C 4.909380 3.725681 3.280597 3.576811 10.924657 16 C 5.524363 4.199429 4.191687 3.976492 11.033019 17 C 6.095266 5.139287 5.118090 4.764565 11.224920 18 C 6.355230 5.807503 5.486900 5.031320 11.069882 19 C 5.625726 5.332498 4.734323 4.992573 11.295093 20 C 4.743304 4.251232 3.527684 4.467750 11.368247 21 C 5.769315 4.326866 3.756205 2.409185 9.955711 22 C 7.077434 5.391928 5.045229 1.301689 8.877472 23 C 9.189605 7.256613 7.183150 2.307332 7.766945 24 C 9.292274 7.565842 7.256872 1.377061 6.865310 25 C 10.617246 8.978935 8.586915 2.459752 5.389527 26 C 11.798405 10.040378 9.745792 3.737217 4.831661 27 C 13.030478 11.342079 10.983455 4.876975 3.509228 28 C 13.200060 11.688753 11.194565 5.074852 2.595162 29 C 12.164459 10.800293 10.209800 4.230235 3.509736 30 C 10.839115 9.426859 8.869266 2.846741 4.832367 31 C 14.557308 13.094535 12.565410 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553542 16.144772 33 H 2.151200 3.228108 2.128582 7.335258 14.519716 34 H 5.849475 4.195937 4.458645 4.070860 11.131312 35 H 7.382864 6.887203 6.571015 5.484873 10.805965 36 H 6.016440 4.872832 4.029796 2.577019 9.736808 37 H 10.051505 8.035477 8.076204 3.350290 7.729568 38 H 11.845687 9.956256 9.789163 4.091149 5.632925 39 H 13.941907 12.180172 11.882249 5.839041 3.492052 40 H 12.477071 11.273027 10.588431 4.863067 3.493075 41 H 10.060458 8.800974 8.150050 2.481218 5.648194 42 H 3.934327 3.308062 2.069320 4.967464 12.172929 43 H 4.156037 2.792297 2.085226 5.151624 12.515844 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612496 1.517849 0.000000 15 C 4.643883 4.113331 2.696291 1.578214 0.000000 16 C 5.019887 5.026218 3.890676 2.589577 1.476068 17 C 5.722295 5.709588 4.983859 3.826417 2.448062 18 C 6.285183 5.841637 5.305665 4.376423 2.812231 19 C 5.786290 4.941135 4.521190 3.907064 2.443120 20 C 4.862682 3.895219 3.188227 2.690088 1.466997 21 C 5.469355 4.784981 2.599135 1.466883 1.586772 22 C 6.605691 6.171351 3.887937 2.619228 2.679642 23 C 8.505090 8.404258 6.089245 4.792304 4.887804 24 C 8.790924 8.375332 6.051308 4.834473 4.712228 25 C 10.188134 9.646283 7.337339 6.189695 5.936769 26 C 11.279254 10.864715 8.500974 7.333025 7.178237 27 C 12.568704 12.057452 9.712219 8.584529 8.343525 28 C 12.871412 12.165554 9.908212 8.852391 8.461418 29 C 11.936538 11.098565 8.937183 7.939755 7.445985 30 C 10.573486 9.795280 7.608283 6.570247 6.117025 31 C 14.266341 13.501974 11.270400 10.247478 9.815267 32 H 1.080245 3.137527 4.463126 4.870423 5.410226 33 H 3.151424 1.079549 2.875714 4.061960 4.424714 34 H 5.110410 5.455738 4.160142 2.758201 2.217381 35 H 7.335757 6.888218 6.353199 5.387878 3.813750 36 H 5.941077 4.879930 2.756723 2.175002 2.211920 37 H 9.280156 9.328805 7.030876 5.733100 5.866239 38 H 11.216613 10.978378 8.584914 7.386924 7.378037 39 H 13.423150 12.993617 10.616761 9.475896 9.293478 40 H 12.357266 11.378012 9.332414 8.420141 7.824443 41 H 9.894184 8.989394 6.914573 5.949772 5.387234 42 H 4.146698 2.666766 1.086037 2.177896 2.916766 43 H 3.904405 3.175919 1.092796 2.119447 3.567871 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785156 2.390194 1.354045 0.000000 20 C 2.439447 2.727617 2.345797 1.339294 0.000000 21 C 2.638986 3.742333 4.076679 3.661499 2.644528 22 C 3.097740 4.147757 4.668014 4.602248 3.857234 23 C 4.748947 5.609997 6.343798 6.642701 6.123821 24 C 4.808069 5.544327 5.973689 6.150944 5.718851 25 C 6.038905 6.588637 6.825962 7.026550 6.757712 26 C 7.156945 7.707721 8.054252 8.350404 8.086731 27 C 8.342173 8.780350 8.992505 9.290753 9.130274 28 C 8.568646 8.887058 8.872335 9.092008 9.040950 29 C 7.669914 7.946299 7.782804 7.900550 7.881846 30 C 6.363659 6.745974 6.682968 6.777753 6.652497 31 C 9.923295 10.164574 10.064302 10.287826 10.312232 32 H 5.544267 6.168047 6.856840 6.517149 5.702508 33 H 5.512130 6.110961 5.997915 4.916376 3.919896 34 H 1.082051 2.112315 3.396578 3.867134 3.430224 35 H 3.310412 2.180517 1.088827 2.160923 3.326602 36 H 3.477729 4.396294 4.396011 3.718033 2.708869 37 H 5.580125 6.386600 7.207308 7.611496 7.135602 38 H 7.261639 7.903466 8.429206 8.778351 8.433437 39 H 9.228141 9.676678 9.959606 10.308088 10.138950 40 H 8.126581 8.297911 7.947423 7.990000 8.069354 41 H 5.770587 6.112092 5.894164 5.864732 5.761166 42 H 4.309608 5.251493 5.279616 4.283269 2.976396 43 H 4.675731 5.871781 6.293814 5.559832 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217062 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093812 4.721016 3.028237 2.508317 1.400633 27 C 7.279754 5.973820 4.409478 3.779536 2.421901 28 C 7.451845 6.309451 5.208961 4.270172 2.794366 29 C 6.493201 5.522118 4.950432 3.765462 2.422087 30 C 5.133513 4.137287 3.768420 2.486354 1.400079 31 C 8.830033 7.727390 6.620013 5.705345 4.229554 32 H 6.294359 7.318603 9.048278 9.452938 10.877880 33 H 5.002253 6.455613 8.792027 8.602606 9.778925 34 H 2.952362 3.060904 4.297661 4.659880 5.983254 35 H 4.927924 5.331151 6.761843 6.306804 6.970269 36 H 1.085131 2.130472 4.480403 3.914637 4.954082 37 H 4.931762 3.482783 1.080100 2.211423 2.943389 38 H 6.288193 4.840228 2.737288 2.738099 2.162792 39 H 8.220339 6.865031 5.070494 4.653082 3.404440 40 H 6.954323 6.157912 5.889748 4.632840 3.404759 41 H 4.485450 3.744864 4.035461 2.679306 2.147746 42 H 2.758861 4.154228 6.485641 6.219501 7.373699 43 H 3.083528 4.120938 6.096071 6.161577 7.454310 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399188 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435188 2.454105 3.720310 32 H 11.911981 13.226833 13.596532 12.710797 11.338631 33 H 11.050341 12.174998 12.169229 11.033945 9.785796 34 H 6.956751 8.214988 8.615735 7.862088 6.537150 35 H 8.152235 8.969746 8.756970 7.676680 6.709825 36 H 6.255724 7.326188 7.328987 6.260273 4.972541 37 H 2.922392 4.252341 5.282175 5.303552 4.304218 38 H 1.084250 2.131070 3.384592 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613894 9.736809 9.785086 8.719057 7.450757 43 H 8.520689 9.749971 10.035671 9.154691 7.836393 31 32 33 34 35 31 C 0.000000 32 H 15.003792 0.000000 33 H 13.457997 4.167118 0.000000 34 H 10.001912 5.503536 6.081417 0.000000 35 H 9.858421 7.869083 6.991850 4.191336 0.000000 36 H 8.647182 6.863911 4.862936 3.961908 5.183840 37 H 6.621750 9.745274 9.770396 5.003151 7.565851 38 H 4.582882 11.781525 11.256870 6.902119 8.596856 39 H 2.675766 14.044673 13.147274 9.020533 9.924163 40 H 2.676336 13.172118 11.220127 8.442900 7.762925 41 H 4.595761 10.703350 8.914026 6.100063 5.951156 42 H 11.094110 5.195804 2.573369 4.785755 6.274563 43 H 11.400926 4.810926 3.530597 4.753462 7.328222 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591752 2.279537 0.000000 39 H 8.314763 4.705619 2.453690 0.000000 40 H 6.592304 6.321142 4.956646 4.303347 0.000000 41 H 4.196545 4.776443 4.296376 4.955385 2.475203 42 H 2.491539 7.490834 8.824432 10.690717 8.999642 43 H 3.228692 6.971556 8.520717 10.600018 9.613811 41 42 43 41 H 0.000000 42 H 6.659483 0.000000 43 H 7.239237 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259628 0.0643839 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9805829462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9464318558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000013 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1865 1796. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2264 2147. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001319 -0.000000313 -0.000000126 2 9 -0.000000307 -0.000001649 0.000000070 3 9 -0.000001395 0.000001113 0.000000109 4 8 0.000001085 0.000000699 -0.000000174 5 1 0.000001178 0.000000763 -0.000000066 6 7 -0.000000052 0.000002055 -0.000000173 7 7 0.000000979 0.000001572 -0.000000079 8 7 0.000000168 0.000001786 -0.000000081 9 7 0.000000006 -0.000000166 -0.000000045 10 7 -0.000000883 -0.000001971 0.000000034 11 6 0.000000495 0.000001479 -0.000000078 12 6 -0.000000281 0.000001972 0.000000201 13 6 0.000000303 0.000001745 -0.000000184 14 6 0.000000161 0.000000531 -0.000000109 15 6 -0.000000257 0.000000594 -0.000000114 16 6 -0.000000019 -0.000000427 0.000000058 17 6 -0.000000472 -0.000001142 0.000000126 18 6 -0.000001443 -0.000000929 0.000000139 19 6 -0.000001328 0.000000033 0.000000097 20 6 -0.000000881 0.000000262 0.000000111 21 6 0.000000094 0.000000575 0.000000052 22 6 0.000000387 0.000000118 0.000000041 23 6 0.000001271 -0.000000694 -0.000000104 24 6 0.000000521 -0.000000529 -0.000000027 25 6 0.000000239 -0.000000844 0.000000017 26 6 0.000000760 -0.000001208 -0.000000097 27 6 0.000000446 -0.000001623 0.000000030 28 6 -0.000000324 -0.000001519 -0.000000089 29 6 -0.000000830 -0.000000955 -0.000000046 30 6 -0.000000565 -0.000000885 0.000000030 31 6 -0.000000755 -0.000001549 0.000000482 32 1 0.000000953 0.000001425 -0.000000157 33 1 -0.000000762 0.000002386 0.000000013 34 1 0.000000578 -0.000000590 -0.000000044 35 1 -0.000001673 -0.000001293 0.000000188 36 1 -0.000000389 0.000000893 0.000000027 37 1 0.000001653 -0.000001050 -0.000000128 38 1 0.000001338 -0.000001269 -0.000000045 39 1 0.000000817 -0.000001769 0.000000020 40 1 -0.000001486 -0.000000991 0.000000151 41 1 -0.000000962 -0.000000518 0.000000084 42 1 -0.000000349 0.000001860 -0.000000019 43 1 0.000000663 0.000002021 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000087 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 23 42 DE= -2.05D-11 DEPred=-3.10D-12 R= 6.60D+00 Trust test= 6.60D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00171 0.00254 0.00287 0.00869 0.01066 Eigenvalues --- 0.01187 0.01446 0.01509 0.01568 0.01792 Eigenvalues --- 0.01850 0.01885 0.01963 0.02025 0.02093 Eigenvalues --- 0.02102 0.02127 0.02151 0.02158 0.02187 Eigenvalues --- 0.02197 0.02212 0.02226 0.02249 0.02358 Eigenvalues --- 0.02435 0.02454 0.02485 0.02536 0.02610 Eigenvalues --- 0.02778 0.03445 0.04164 0.05151 0.05379 Eigenvalues --- 0.05547 0.05815 0.06594 0.06848 0.07304 Eigenvalues --- 0.07611 0.08157 0.09058 0.10025 0.12217 Eigenvalues --- 0.13019 0.14578 0.15706 0.15884 0.15964 Eigenvalues --- 0.15991 0.15998 0.16004 0.16009 0.16105 Eigenvalues --- 0.16617 0.17577 0.17924 0.20412 0.21168 Eigenvalues --- 0.21972 0.22182 0.22689 0.22925 0.23842 Eigenvalues --- 0.24022 0.24220 0.24484 0.24671 0.24976 Eigenvalues --- 0.25003 0.25121 0.25936 0.26376 0.27010 Eigenvalues --- 0.28725 0.29655 0.30593 0.31048 0.31664 Eigenvalues --- 0.32276 0.33258 0.34278 0.34799 0.34984 Eigenvalues --- 0.35050 0.35161 0.35216 0.35350 0.35372 Eigenvalues --- 0.35424 0.35474 0.35622 0.35701 0.35781 Eigenvalues --- 0.35950 0.35978 0.36305 0.40099 0.40183 Eigenvalues --- 0.41969 0.42557 0.43597 0.45792 0.46302 Eigenvalues --- 0.46656 0.47825 0.48288 0.48566 0.49647 Eigenvalues --- 0.50274 0.51120 0.51741 0.52421 0.53579 Eigenvalues --- 0.55055 0.56634 0.57390 0.58069 0.62496 Eigenvalues --- 0.64397 0.66495 1.28160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.96680036D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11397 0.88603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 0.00000 0.00000 3.23926 R3 2.53847 0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 -0.00000 0.00000 2.50055 R9 2.55984 -0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 0.00000 0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 0.00000 -0.00000 0.00000 0.00000 2.77201 R23 2.78936 -0.00000 -0.00000 0.00000 0.00000 2.78937 R24 2.77222 -0.00000 -0.00000 0.00000 0.00000 2.77222 R25 2.99856 0.00000 0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 -0.00000 0.00000 0.00000 2.73222 R29 2.55877 0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R40 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 0.00000 0.00000 -0.00000 0.00000 2.64531 R42 2.04830 0.00000 -0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R44 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 R45 2.61920 0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 0.00000 -0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 -0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 0.00000 -0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 -0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 0.00000 0.00000 2.07534 A36 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04536 0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 0.00000 0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 0.00000 0.00000 2.11430 A41 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10985 -0.00000 -0.00000 0.00000 0.00000 2.10985 A43 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02662 A46 2.12819 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A49 1.99239 0.00000 0.00000 -0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 -0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 0.00000 -0.00000 2.08850 A65 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 0.00000 -0.00000 0.00000 2.09725 A68 2.09239 0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 -0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 0.00000 -0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 -0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84887 0.00000 0.00000 -0.00001 -0.00000 -0.84887 D6 1.67851 -0.00000 0.00000 -0.00000 -0.00000 1.67851 D7 2.90044 0.00000 0.00000 -0.00000 -0.00000 2.90044 D8 -0.00790 0.00000 -0.00000 0.00000 0.00000 -0.00790 D9 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13288 0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 0.00000 0.00000 3.11767 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11938 0.00000 0.00000 -0.00000 -0.00000 -3.11938 D19 0.02052 0.00000 0.00000 -0.00000 -0.00000 0.02052 D20 -0.84136 -0.00000 -0.00000 0.00001 0.00001 -0.84135 D21 -2.99577 0.00000 -0.00000 0.00001 0.00001 -2.99576 D22 1.21454 -0.00000 -0.00000 0.00001 0.00001 1.21455 D23 2.27156 -0.00000 -0.00000 0.00002 0.00001 2.27157 D24 0.11715 0.00000 -0.00000 0.00002 0.00001 0.11716 D25 -1.95572 -0.00000 -0.00000 0.00002 0.00001 -1.95571 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 0.00000 -0.00000 0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 -0.00000 -0.00000 -0.00000 -1.30601 D32 -2.61179 0.00000 -0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99333 -0.00000 -0.00000 -0.00000 -0.00000 -2.99333 D34 0.80562 -0.00000 -0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 0.00000 -0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 0.00000 -0.00000 -0.00000 -0.00000 -0.89629 D37 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 D38 1.59688 0.00000 -0.00000 -0.00000 -0.00000 1.59688 D39 -0.03236 -0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 -0.00000 0.00000 0.00000 0.00000 -2.58343 D41 2.44211 -0.00000 0.00000 0.00000 0.00000 2.44212 D42 -0.10896 -0.00000 0.00000 0.00000 0.00000 -0.10895 D43 0.08146 0.00000 -0.00000 -0.00000 -0.00000 0.08146 D44 2.67880 0.00000 -0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 -0.00000 0.00000 -0.00000 -2.40038 D46 0.19696 0.00000 -0.00000 0.00000 -0.00000 0.19696 D47 -2.87261 -0.00000 -0.00000 -0.00000 -0.00000 -2.87261 D48 0.28530 -0.00000 0.00000 -0.00000 -0.00000 0.28529 D49 -0.25156 0.00000 0.00000 -0.00000 -0.00000 -0.25157 D50 2.90634 0.00000 0.00000 -0.00000 -0.00000 2.90634 D51 2.31319 -0.00000 0.00000 -0.00001 -0.00000 2.31318 D52 -0.81209 0.00000 0.00000 -0.00000 -0.00000 -0.81209 D53 0.01598 0.00000 0.00000 0.00001 0.00001 0.01599 D54 3.06220 0.00000 -0.00000 0.00000 0.00000 3.06220 D55 -2.55518 0.00000 -0.00000 0.00001 0.00001 -2.55517 D56 0.49104 0.00000 -0.00000 0.00000 0.00000 0.49104 D57 1.16964 0.00000 0.00000 0.00001 0.00001 1.16965 D58 -2.06733 0.00000 -0.00000 0.00001 0.00001 -2.06732 D59 -0.23756 0.00000 0.00000 0.00000 0.00000 -0.23755 D60 -2.57425 0.00000 0.00000 0.00000 0.00000 -2.57425 D61 2.28078 0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20734 0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 -0.00000 0.00000 0.00000 0.45756 D69 0.48154 -0.00000 -0.00000 0.00000 0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 0.00000 0.00000 -2.49325 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79693 0.00000 -0.00000 -0.00000 -0.00000 2.79692 D74 -0.24644 0.00000 0.00000 -0.00000 -0.00000 -0.24644 D75 -0.04921 0.00000 0.00001 0.00001 0.00002 -0.04919 D76 3.07537 0.00000 0.00001 0.00001 0.00001 3.07538 D77 1.28781 0.00000 0.00001 0.00001 0.00001 1.28783 D78 -1.87079 0.00000 0.00001 0.00000 0.00001 -1.87078 D79 -2.66729 0.00000 0.00001 0.00001 0.00002 -2.66727 D80 0.45729 0.00000 0.00001 0.00001 0.00001 0.45731 D81 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95248 0.00000 0.00002 0.00000 0.00002 -2.95245 D86 0.18974 0.00000 0.00002 0.00000 0.00002 0.18976 D87 0.19967 0.00000 0.00002 0.00000 0.00002 0.19969 D88 -2.94130 0.00000 0.00002 0.00000 0.00002 -2.94128 D89 -3.13196 -0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00901 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D94 -0.00642 0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D99 3.12477 0.00000 -0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.125699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730801 5.239320 7.315606 2 9 0 -1.079519 8.016974 3.887096 3 9 0 3.945401 9.708240 4.072990 4 8 0 3.113675 5.632043 4.849710 5 1 0 3.280767 5.418308 3.910061 6 7 0 5.201841 7.490045 0.926817 7 7 0 4.345822 6.050958 2.432725 8 7 0 4.955717 7.084432 3.061155 9 7 0 2.068318 7.504059 8.474336 10 7 0 -0.544660 9.412634 15.371747 11 6 0 4.517557 6.343124 1.156030 12 6 0 5.455039 7.929692 2.148928 13 6 0 4.961417 7.152164 4.512502 14 6 0 3.563670 6.915115 5.054700 15 6 0 2.451248 8.030364 4.957250 16 6 0 1.093617 7.559635 4.619567 17 6 0 0.155037 8.435486 4.211394 18 6 0 0.398019 9.853903 4.350952 19 6 0 1.687869 10.265460 4.332408 20 6 0 2.694987 9.394188 4.474906 21 6 0 3.121728 7.536349 6.307897 22 6 0 2.340405 6.870452 7.370296 23 6 0 1.069804 5.464137 8.881116 24 6 0 1.347517 6.719543 9.346849 25 6 0 0.942853 7.281669 10.650170 26 6 0 0.410096 6.470426 11.660036 27 6 0 0.023799 7.013314 12.874789 28 6 0 0.172654 8.387155 13.098266 29 6 0 0.710431 9.207538 12.100520 30 6 0 1.091113 8.653324 10.888505 31 6 0 -0.223945 8.954230 14.355605 32 1 0 4.136224 5.705670 0.371704 33 1 0 5.982356 8.833423 2.414698 34 1 0 0.856503 6.508457 4.717732 35 1 0 -0.441707 10.492485 4.620427 36 1 0 3.768345 8.308197 6.712429 37 1 0 0.512344 4.671926 9.358877 38 1 0 0.303131 5.402214 11.508118 39 1 0 -0.386390 6.377945 13.651271 40 1 0 0.826384 10.271016 12.275783 41 1 0 1.507927 9.282456 10.111325 42 1 0 5.362870 8.117197 4.807497 43 1 0 5.603931 6.360728 4.906213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231438 0.000000 3 F 5.948972 5.305164 0.000000 4 O 2.854333 4.919085 4.232074 0.000000 5 H 3.745954 5.075991 4.344169 0.978030 0.000000 6 N 7.611210 6.963935 4.049375 4.816814 4.108816 7 N 5.598180 5.951028 4.028216 2.745085 1.927981 8 N 5.648441 6.162459 2.988130 2.949828 2.510392 9 N 2.566246 5.587014 5.268178 4.211310 5.162654 10 N 9.353912 11.581500 12.161823 11.763909 12.726303 11 C 6.850166 6.448858 4.489992 4.014946 3.157470 12 C 6.913944 6.762344 3.023947 4.249165 3.759800 13 C 4.685429 6.134488 2.785496 2.416325 2.488730 14 C 3.358482 4.912901 2.985133 1.375061 1.905430 15 C 3.724355 3.689407 2.414473 2.490445 2.933861 16 C 3.613654 2.338417 3.612191 2.801644 3.142023 17 C 4.725954 1.343298 4.000740 4.125564 4.354808 18 C 5.644454 2.402621 3.561236 5.044566 5.308401 19 C 5.844947 3.593387 2.339710 4.875354 5.119627 20 C 5.124663 4.060682 1.350444 3.803882 4.058301 21 C 2.868188 4.872552 3.223408 2.398491 3.203281 22 C 1.742183 5.014287 4.636947 2.912895 3.868621 23 C 1.714141 6.006397 7.028481 4.523034 5.440758 24 C 2.542423 6.114142 6.595066 4.952396 5.915178 25 C 3.988905 7.097170 7.626457 6.409296 7.373400 26 C 4.704673 8.064077 8.974691 7.375145 8.331255 27 C 6.079920 9.110613 10.005661 8.709600 9.670483 28 C 6.765784 9.303258 9.870891 9.180355 10.143842 29 C 6.299469 8.490093 8.669312 8.434097 9.383416 30 C 4.982994 7.357737 7.463983 7.048825 7.997411 31 C 8.196534 10.545147 11.121337 10.608425 11.571307 32 H 7.363512 6.701051 5.454952 4.593861 3.651623 33 H 7.417021 7.259795 2.768469 4.940390 4.604096 34 H 3.020605 2.591093 4.493951 2.424942 2.778095 35 H 6.291226 2.659461 4.490150 6.026376 6.333143 36 H 3.732750 5.618639 2.993010 3.325676 4.054930 37 H 2.445716 6.607856 8.067896 5.293518 6.157179 38 H 4.431921 8.174880 9.332155 7.230932 8.160701 39 H 6.776401 9.925016 11.027182 9.501279 10.452757 40 H 7.123152 8.892876 8.793793 9.049770 9.977880 41 H 4.920637 6.858378 6.525647 6.602162 7.518662 42 H 5.269224 6.508576 2.253916 3.352112 3.524847 43 H 4.697219 6.960622 3.827639 2.595294 2.697696 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172161 6.618126 6.149447 0.000000 10 N 15.664439 14.235026 13.683032 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804111 15.399174 12 C 1.323236 2.200124 1.340129 7.187617 14.595837 13 C 3.609586 2.432506 1.452938 4.918331 12.383449 14 C 4.478121 2.869370 2.437352 3.778471 11.382330 15 C 4.909388 3.725679 3.280599 3.576805 10.924646 16 C 5.524378 4.199431 4.191693 3.976478 11.032993 17 C 6.095288 5.139291 5.118098 4.764544 11.224878 18 C 6.355252 5.807506 5.486908 5.031298 11.069837 19 C 5.625742 5.332498 4.734327 4.992559 11.295066 20 C 4.743312 4.251229 3.527686 4.467745 11.368237 21 C 5.769319 4.326864 3.756206 2.409185 9.955713 22 C 7.077438 5.391927 5.045230 1.301689 8.877472 23 C 9.189609 7.256611 7.183149 2.307332 7.766943 24 C 9.292278 7.565841 7.256873 1.377061 6.865309 25 C 10.617250 8.978934 8.586916 2.459752 5.389527 26 C 11.798408 10.040376 9.745790 3.737215 4.831661 27 C 13.030481 11.342077 10.983455 4.876974 3.509228 28 C 13.200064 11.688751 11.194569 5.074852 2.595162 29 C 12.164464 10.800293 10.209807 4.230237 3.509736 30 C 10.839120 9.426858 8.869272 2.846743 4.832367 31 C 14.557312 13.094534 12.565415 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553542 16.144768 33 H 2.151200 3.228108 2.128582 7.335265 14.519729 34 H 5.849488 4.195939 4.458649 4.070847 11.131287 35 H 7.382887 6.887208 6.571023 5.484846 10.805905 36 H 6.016444 4.872831 4.029796 2.577023 9.736816 37 H 10.051508 8.035475 8.076203 3.350290 7.729565 38 H 11.845688 9.956253 9.789157 4.091145 5.632925 39 H 13.941909 12.180170 11.882247 5.839039 3.492051 40 H 12.477077 11.273027 10.588441 4.863070 3.493076 41 H 10.060464 8.800973 8.150060 2.481223 5.648194 42 H 3.934327 3.308062 2.069320 4.967467 12.172940 43 H 4.156035 2.792300 2.085226 5.151628 12.515858 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054220 3.612500 1.517849 0.000000 15 C 4.643886 4.113340 2.696291 1.578213 0.000000 16 C 5.019896 5.026232 3.890678 2.589577 1.476069 17 C 5.722308 5.709608 4.983861 3.826418 2.448063 18 C 6.285196 5.841656 5.305666 4.376423 2.812231 19 C 5.786297 4.941150 4.521190 3.907063 2.443119 20 C 4.862684 3.895229 3.188227 2.690088 1.466998 21 C 5.469357 4.784985 2.599134 1.466884 1.586771 22 C 6.605692 6.171355 3.887936 2.619228 2.679641 23 C 8.505091 8.404261 6.089242 4.792303 4.887805 24 C 8.790925 8.375337 6.051309 4.834473 4.712224 25 C 10.188134 9.646288 7.337342 6.189695 5.936762 26 C 11.279254 10.864717 8.500972 7.333024 7.178234 27 C 12.568704 12.057455 9.712219 8.584528 8.343520 28 C 12.871412 12.165560 9.908218 8.852392 8.461409 29 C 11.936538 11.098575 8.937195 7.939758 7.445971 30 C 10.573486 9.795289 7.608294 6.570250 6.117012 31 C 14.266341 13.501981 11.270408 10.247480 9.815257 32 H 1.080245 3.137527 4.463126 4.870423 5.410228 33 H 3.151424 1.079549 2.875714 4.061964 4.424725 34 H 5.110418 5.455749 4.160144 2.758200 2.217381 35 H 7.335771 6.888238 6.353199 5.387876 3.813749 36 H 5.941078 4.879933 2.756721 2.175003 2.211920 37 H 9.280158 9.328807 7.030873 5.733100 5.866240 38 H 11.216613 10.978376 8.584905 7.386920 7.378038 39 H 13.423150 12.993618 10.616758 9.475894 9.293476 40 H 12.357265 11.378024 9.332431 8.420145 7.824426 41 H 9.894183 8.989407 6.914590 5.949777 5.387215 42 H 4.146697 2.666766 1.086037 2.177896 2.916764 43 H 3.904406 3.175915 1.092796 2.119447 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785154 2.390193 1.354045 0.000000 20 C 2.439447 2.727618 2.345798 1.339293 0.000000 21 C 2.638984 3.742330 4.076676 3.661497 2.644529 22 C 3.097736 4.147750 4.668006 4.602244 3.857235 23 C 4.748945 5.609993 6.343795 6.642699 6.123824 24 C 4.808057 5.544310 5.973671 6.150934 5.718849 25 C 6.038888 6.588611 6.825935 7.026534 6.757707 26 C 7.156939 7.707709 8.054239 8.350396 8.086730 27 C 8.342162 8.780331 8.992485 9.290741 9.130271 28 C 8.568623 8.887021 8.872296 9.091984 9.040941 29 C 7.669881 7.946246 7.782750 7.900516 7.881833 30 C 6.363626 6.745925 6.682916 6.777721 6.652484 31 C 9.923270 10.164533 10.064260 10.287800 10.312223 32 H 5.544275 6.168060 6.856852 6.517154 5.702508 33 H 5.512146 6.110983 5.997939 4.916397 3.919911 34 H 1.082051 2.112315 3.396578 3.867133 3.430224 35 H 3.310412 2.180517 1.088827 2.160923 3.326602 36 H 3.477728 4.396292 4.396008 3.718032 2.708872 37 H 5.580126 6.386598 7.207307 7.611496 7.135606 38 H 7.261643 7.903471 8.429209 8.778352 8.433440 39 H 9.228136 9.676668 9.959594 10.308081 10.138949 40 H 8.126540 8.297846 7.947354 7.989956 8.069337 41 H 5.770544 6.112026 5.894095 5.864688 5.761148 42 H 4.309608 5.251493 5.279615 4.283267 2.976394 43 H 4.675733 5.871783 6.293815 5.559831 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423784 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093810 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493204 5.522119 4.950430 3.765462 2.422087 30 C 5.133517 4.137288 3.768418 2.486354 1.400079 31 C 8.830035 7.727390 6.620012 5.705345 4.229554 32 H 6.294360 7.318604 9.048279 9.452938 10.877879 33 H 5.002259 6.455618 8.792031 8.602612 9.778933 34 H 2.952361 3.060899 4.297659 4.659869 5.983238 35 H 4.927917 5.331140 6.761836 6.306781 6.970234 36 H 1.085131 2.130473 4.480403 3.914639 4.954086 37 H 4.931763 3.482783 1.080100 2.211423 2.943388 38 H 6.288188 4.840225 2.737290 2.738098 2.162792 39 H 8.220337 6.865029 5.070495 4.653082 3.404440 40 H 6.954327 6.157914 5.889746 4.632840 3.404759 41 H 4.485455 3.744867 4.035459 2.679306 2.147746 42 H 2.758859 4.154228 6.485639 6.219503 7.373703 43 H 3.083526 4.120937 6.096067 6.161579 7.454316 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911981 13.226832 13.596529 12.710792 11.338626 33 H 11.050344 12.175003 12.169240 11.033961 9.785810 34 H 6.956746 8.214978 8.615713 7.862057 6.537120 35 H 8.152216 8.969717 8.756918 7.676608 6.709758 36 H 6.255722 7.326188 7.328993 6.260285 4.972554 37 H 2.922394 4.252342 5.282172 5.303547 4.304214 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613891 9.736809 9.785094 8.719072 7.450772 43 H 8.520685 9.749971 10.035682 9.154710 7.836411 31 32 33 34 35 31 C 0.000000 32 H 15.003789 0.000000 33 H 13.458009 4.167118 0.000000 34 H 10.001888 5.503543 6.081431 0.000000 35 H 9.858364 7.869097 6.991874 4.191336 0.000000 36 H 8.647189 6.863911 4.862941 3.961907 5.183833 37 H 6.621747 9.745276 9.770400 5.003151 7.565847 38 H 4.582882 11.781527 11.256868 6.902125 8.596856 39 H 2.675765 14.044674 13.147276 9.020529 9.924145 40 H 2.676336 13.172111 11.220148 8.442861 7.762834 41 H 4.595761 10.703343 8.914046 6.100023 5.951068 42 H 11.094120 5.195804 2.573369 4.785755 6.274560 43 H 11.400938 4.810928 3.530591 4.753463 7.328221 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591743 2.279545 0.000000 39 H 8.314760 4.705621 2.453690 0.000000 40 H 6.592321 6.321137 4.956646 4.303347 0.000000 41 H 4.196566 4.776437 4.296375 4.955385 2.475203 42 H 2.491537 7.490832 8.824422 10.690713 8.999664 43 H 3.228688 6.971551 8.520703 10.600013 9.613838 41 42 43 41 H 0.000000 42 H 6.659506 0.000000 43 H 7.239264 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259633 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9808258070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9466747110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000006 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3328 1223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2249 2158. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001295 -0.000000279 -0.000000125 2 9 -0.000000312 -0.000001670 0.000000055 3 9 -0.000001133 0.000001170 0.000000069 4 8 0.000001043 0.000000691 -0.000000114 5 1 0.000001187 0.000000762 -0.000000124 6 7 -0.000000069 0.000002033 -0.000000076 7 7 0.000000875 0.000001395 -0.000000129 8 7 0.000000221 0.000001807 -0.000000029 9 7 0.000000075 -0.000000137 -0.000000035 10 7 -0.000000879 -0.000001940 0.000000115 11 6 0.000000586 0.000001591 -0.000000080 12 6 -0.000000270 0.000002044 -0.000000041 13 6 0.000000227 0.000001700 -0.000000085 14 6 0.000000319 0.000000735 -0.000000041 15 6 -0.000000342 0.000000332 -0.000000121 16 6 0.000000032 -0.000000472 0.000000075 17 6 -0.000000479 -0.000000921 0.000000111 18 6 -0.000001405 -0.000000999 0.000000144 19 6 -0.000001476 0.000000103 0.000000081 20 6 -0.000001092 0.000000224 0.000000216 21 6 0.000000058 0.000000508 0.000000032 22 6 0.000000390 0.000000108 0.000000003 23 6 0.000001223 -0.000000735 -0.000000129 24 6 0.000000537 -0.000000537 -0.000000036 25 6 0.000000218 -0.000000859 0.000000012 26 6 0.000000677 -0.000001229 -0.000000048 27 6 0.000000387 -0.000001516 0.000000010 28 6 -0.000000338 -0.000001438 0.000000022 29 6 -0.000000805 -0.000001037 0.000000109 30 6 -0.000000514 -0.000000817 0.000000060 31 6 -0.000000684 -0.000001683 0.000000185 32 1 0.000000964 0.000001429 -0.000000120 33 1 -0.000000775 0.000002365 0.000000022 34 1 0.000000582 -0.000000585 -0.000000034 35 1 -0.000001636 -0.000001330 0.000000151 36 1 -0.000000400 0.000000907 -0.000000001 37 1 0.000001659 -0.000001047 -0.000000131 38 1 0.000001256 -0.000001254 -0.000000085 39 1 0.000000752 -0.000001758 -0.000000031 40 1 -0.000001391 -0.000001024 0.000000165 41 1 -0.000000881 -0.000000529 0.000000103 42 1 -0.000000336 0.000001875 -0.000000022 43 1 0.000000657 0.000002018 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002365 RMS 0.000000876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000039 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 23 43 DE= 1.82D-11 DEPred=-4.13D-11 R=-4.41D-01 Trust test=-4.41D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00105 0.00172 0.00281 0.00925 0.01069 Eigenvalues --- 0.01211 0.01476 0.01515 0.01572 0.01794 Eigenvalues --- 0.01849 0.01886 0.01983 0.02022 0.02095 Eigenvalues --- 0.02102 0.02151 0.02157 0.02174 0.02187 Eigenvalues --- 0.02197 0.02212 0.02226 0.02252 0.02372 Eigenvalues --- 0.02433 0.02464 0.02503 0.02534 0.02614 Eigenvalues --- 0.02779 0.03458 0.04767 0.05168 0.05363 Eigenvalues --- 0.05597 0.05840 0.06612 0.06886 0.07357 Eigenvalues --- 0.07650 0.08198 0.09112 0.09987 0.12296 Eigenvalues --- 0.13019 0.14908 0.15808 0.15921 0.15964 Eigenvalues --- 0.15993 0.16000 0.16005 0.16011 0.16109 Eigenvalues --- 0.16639 0.17569 0.17972 0.20414 0.21167 Eigenvalues --- 0.22013 0.22490 0.22753 0.22925 0.23875 Eigenvalues --- 0.24040 0.24244 0.24553 0.24676 0.24992 Eigenvalues --- 0.25004 0.25148 0.25954 0.26404 0.27161 Eigenvalues --- 0.28568 0.30010 0.30710 0.30908 0.31629 Eigenvalues --- 0.32384 0.33284 0.34362 0.34832 0.34986 Eigenvalues --- 0.35079 0.35181 0.35233 0.35364 0.35409 Eigenvalues --- 0.35432 0.35473 0.35635 0.35709 0.35781 Eigenvalues --- 0.35959 0.35981 0.36379 0.40160 0.40488 Eigenvalues --- 0.41981 0.42557 0.43831 0.45807 0.46530 Eigenvalues --- 0.46665 0.47842 0.48338 0.48882 0.49714 Eigenvalues --- 0.50788 0.51134 0.51806 0.52400 0.53605 Eigenvalues --- 0.55036 0.56648 0.57467 0.58132 0.62571 Eigenvalues --- 0.64422 0.66432 1.28332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.78526865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75917 0.24083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 -0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 0.00000 -0.00000 0.00000 -0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 -0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 -0.00000 0.00000 -0.00000 2.06508 R21 2.98239 0.00000 0.00000 0.00000 0.00001 2.98240 R22 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78937 -0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 -0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 -0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 0.00000 -0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R44 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 -0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 -0.00000 0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 0.00000 -0.00000 0.00000 0.00000 1.97560 A22 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00369 A23 2.00859 -0.00000 -0.00000 0.00000 0.00000 2.00859 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 -0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 0.00000 -0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00000 0.00000 2.04537 A38 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 -0.00000 -0.00001 2.11429 A41 2.05771 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02662 -0.00000 -0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 0.00000 -0.00000 0.00000 0.00000 1.94729 A49 1.99239 0.00000 -0.00000 0.00000 0.00000 1.99239 A50 2.19504 0.00000 0.00000 -0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 -0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 -0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 0.00000 -0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 0.00000 -0.00000 0.00000 2.09575 A67 2.09725 0.00000 -0.00000 0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 -0.00000 0.00000 2.09558 A72 2.09934 0.00000 -0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13183 0.00000 0.00000 0.00000 0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84887 0.00000 0.00000 0.00001 0.00001 -0.84886 D6 1.67851 -0.00000 0.00000 0.00001 0.00001 1.67851 D7 2.90044 0.00000 0.00000 0.00001 0.00001 2.90044 D8 -0.00790 0.00000 -0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11767 -0.00000 -0.00000 -0.00000 -0.00001 3.11766 D14 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00001 0.00001 -3.11938 D19 0.02052 -0.00000 0.00000 0.00001 0.00001 0.02052 D20 -0.84135 -0.00000 -0.00000 -0.00002 -0.00002 -0.84137 D21 -2.99576 -0.00000 -0.00000 -0.00002 -0.00002 -2.99578 D22 1.21455 -0.00000 -0.00000 -0.00002 -0.00002 1.21453 D23 2.27157 -0.00000 -0.00000 -0.00002 -0.00003 2.27155 D24 0.11716 -0.00000 -0.00000 -0.00002 -0.00003 0.11714 D25 -1.95571 -0.00000 -0.00000 -0.00002 -0.00003 -1.95574 D26 -0.00346 -0.00000 -0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 0.00000 -0.00000 0.00000 -0.00000 -3.13477 D30 1.17823 0.00000 0.00000 -0.00000 -0.00000 1.17823 D31 -1.30601 0.00000 0.00000 0.00000 0.00000 -1.30600 D32 -2.61179 0.00000 0.00000 0.00000 0.00000 -2.61178 D33 -2.99333 -0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80562 -0.00000 0.00000 0.00000 0.00000 0.80562 D35 -0.50016 -0.00000 0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90267 D38 1.59688 0.00000 0.00000 0.00000 0.00000 1.59688 D39 -0.03236 0.00000 -0.00000 -0.00000 -0.00000 -0.03236 D40 -2.58343 0.00000 -0.00000 -0.00000 -0.00000 -2.58344 D41 2.44212 0.00000 -0.00000 -0.00000 -0.00001 2.44211 D42 -0.10895 0.00000 -0.00000 -0.00000 -0.00001 -0.10896 D43 0.08146 -0.00000 0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 0.00000 0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 -0.00000 -0.00000 0.19696 D47 -2.87261 0.00000 0.00000 0.00001 0.00001 -2.87260 D48 0.28529 0.00000 0.00000 0.00001 0.00001 0.28530 D49 -0.25157 0.00000 0.00000 0.00001 0.00001 -0.25156 D50 2.90634 0.00000 0.00000 0.00001 0.00001 2.90635 D51 2.31318 0.00000 0.00000 0.00001 0.00001 2.31320 D52 -0.81209 0.00000 0.00000 0.00001 0.00001 -0.81208 D53 0.01599 0.00000 -0.00000 -0.00002 -0.00002 0.01597 D54 3.06220 -0.00000 -0.00000 -0.00001 -0.00001 3.06219 D55 -2.55517 -0.00000 -0.00000 -0.00001 -0.00002 -2.55519 D56 0.49104 -0.00000 -0.00000 -0.00001 -0.00001 0.49103 D57 1.16965 -0.00000 -0.00000 -0.00002 -0.00002 1.16963 D58 -2.06732 -0.00000 -0.00000 -0.00001 -0.00002 -2.06734 D59 -0.23755 -0.00000 -0.00000 -0.00001 -0.00001 -0.23756 D60 -2.57425 -0.00000 -0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 -0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 -0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12857 D64 -0.20734 0.00000 -0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 -0.00000 -0.00000 -2.85083 D68 0.45756 -0.00000 -0.00000 -0.00001 -0.00001 0.45756 D69 0.48154 -0.00000 -0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 -0.00001 -0.00001 -2.49325 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00000 0.00001 0.00001 2.71496 D73 2.79692 0.00000 0.00000 0.00001 0.00001 2.79693 D74 -0.24644 0.00000 0.00000 0.00000 0.00001 -0.24643 D75 -0.04919 -0.00000 -0.00000 -0.00000 -0.00000 -0.04920 D76 3.07538 -0.00000 -0.00000 0.00000 -0.00000 3.07538 D77 1.28783 -0.00000 -0.00000 0.00000 -0.00000 1.28782 D78 -1.87078 -0.00000 -0.00000 0.00000 -0.00000 -1.87078 D79 -2.66727 -0.00000 -0.00000 -0.00000 -0.00000 -2.66728 D80 0.45731 -0.00000 -0.00000 0.00000 -0.00000 0.45730 D81 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D82 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95245 -0.00000 -0.00001 0.00000 -0.00000 -2.95246 D86 0.18976 -0.00000 -0.00001 0.00000 -0.00000 0.18976 D87 0.19969 -0.00000 -0.00001 0.00000 -0.00000 0.19968 D88 -2.94128 -0.00000 -0.00001 0.00000 -0.00000 -2.94128 D89 -3.13196 -0.00000 -0.00000 0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13396 0.00000 0.00000 -0.00000 0.00000 3.13396 D94 -0.00642 -0.00000 0.00000 -0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 -0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.167223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730796 5.239321 7.315606 2 9 0 -1.079509 8.016967 3.887073 3 9 0 3.945412 9.708245 4.073021 4 8 0 3.113676 5.632043 4.849712 5 1 0 3.280776 5.418305 3.910065 6 7 0 5.201812 7.490058 0.926818 7 7 0 4.345835 6.050949 2.432729 8 7 0 4.955716 7.084433 3.061157 9 7 0 2.068320 7.504058 8.474339 10 7 0 -0.544653 9.412633 15.371752 11 6 0 4.517554 6.343122 1.156034 12 6 0 5.455012 7.929707 2.148929 13 6 0 4.961419 7.152163 4.512505 14 6 0 3.563673 6.915114 5.054704 15 6 0 2.451249 8.030365 4.957252 16 6 0 1.093621 7.559634 4.619564 17 6 0 0.155045 8.435482 4.211377 18 6 0 0.398024 9.853899 4.350926 19 6 0 1.687875 10.265462 4.332396 20 6 0 2.694990 9.394189 4.474912 21 6 0 3.121730 7.536347 6.307900 22 6 0 2.340406 6.870451 7.370298 23 6 0 1.069800 5.464138 8.881116 24 6 0 1.347516 6.719542 9.346851 25 6 0 0.942854 7.281668 10.650172 26 6 0 0.410089 6.470427 11.660035 27 6 0 0.023794 7.013315 12.874789 28 6 0 0.172657 8.387154 13.098269 29 6 0 0.710442 9.207536 12.100526 30 6 0 1.091122 8.653321 10.888510 31 6 0 -0.223940 8.954230 14.355609 32 1 0 4.136227 5.705662 0.371710 33 1 0 5.982312 8.833448 2.414698 34 1 0 0.856507 6.508456 4.717735 35 1 0 -0.441706 10.492483 4.620382 36 1 0 3.768346 8.308197 6.712432 37 1 0 0.512337 4.671928 9.358876 38 1 0 0.303116 5.402216 11.508115 39 1 0 -0.386402 6.377947 13.651269 40 1 0 0.826402 10.271013 12.275792 41 1 0 1.507942 9.282453 10.111333 42 1 0 5.362874 8.117194 4.807500 43 1 0 5.603933 6.360725 4.906212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231441 0.000000 3 F 5.948964 5.305169 0.000000 4 O 2.854334 4.919079 4.232075 0.000000 5 H 3.745955 5.075988 4.344178 0.978030 0.000000 6 N 7.611201 6.963888 4.049381 4.816807 4.108808 7 N 5.598183 5.951025 4.028239 2.745087 1.927981 8 N 5.648441 6.162441 2.988138 2.949826 2.510389 9 N 2.566246 5.587031 5.268161 4.211310 5.162655 10 N 9.353913 11.581529 12.161800 11.763909 12.726304 11 C 6.850163 6.448832 4.490012 4.014943 3.157467 12 C 6.913937 6.762301 3.023941 4.249158 3.759793 13 C 4.685432 6.134481 2.785493 2.416325 2.488726 14 C 3.358482 4.912899 2.985131 1.375060 1.905431 15 C 3.724354 3.689406 2.414471 2.490446 2.933866 16 C 3.613653 2.338416 3.612195 2.801642 3.142025 17 C 4.725958 1.343298 4.000744 4.125560 4.354807 18 C 5.644461 2.402620 3.561236 5.044564 5.308400 19 C 5.844953 3.593390 2.339709 4.875356 5.119632 20 C 5.124661 4.060682 1.350445 3.803882 4.058306 21 C 2.868188 4.872556 3.223395 2.398490 3.203281 22 C 1.742183 5.014297 4.636934 2.912895 3.868622 23 C 1.714141 6.006408 7.028468 4.523035 5.440759 24 C 2.542423 6.114159 6.595050 4.952396 5.915179 25 C 3.988906 7.097192 7.626438 6.409296 7.373401 26 C 4.704673 8.064095 8.974673 7.375145 8.331256 27 C 6.079920 9.110633 10.005641 8.709601 9.670484 28 C 6.765785 9.303284 9.870869 9.180355 10.143843 29 C 6.299469 8.490123 8.669289 8.434097 9.383418 30 C 4.982994 7.357765 7.463962 7.048825 7.997413 31 C 8.196534 10.545174 11.121315 10.608425 11.571308 32 H 7.363510 6.701030 5.454978 4.593859 3.651621 33 H 7.417011 7.259741 2.768442 4.940381 4.604088 34 H 3.020600 2.591092 4.493956 2.424940 2.778100 35 H 6.291241 2.659457 4.490149 6.026377 6.333143 36 H 3.732751 5.618644 2.992988 3.325675 4.054930 37 H 2.445716 6.607866 8.067884 5.293519 6.157180 38 H 4.431922 8.174892 9.332139 7.230933 8.160702 39 H 6.776401 9.925035 11.027163 9.501280 10.452758 40 H 7.123152 8.892909 8.793769 9.049770 9.977881 41 H 4.920637 6.858409 6.525624 6.602161 7.518664 42 H 5.269226 6.508573 2.253908 3.352112 3.524845 43 H 4.697224 6.960616 3.827635 2.595293 2.697688 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172150 6.618131 6.149445 0.000000 10 N 15.664427 14.235031 13.683030 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804109 15.399171 12 C 1.323236 2.200124 1.340129 7.187606 14.595825 13 C 3.609586 2.432505 1.452938 4.918332 12.383449 14 C 4.478114 2.869375 2.437351 3.778471 11.382329 15 C 4.909371 3.725689 3.280596 3.576805 10.924646 16 C 5.524350 4.199437 4.191685 3.976483 11.033000 17 C 6.095245 5.139291 5.118084 4.764559 11.224899 18 C 6.355205 5.807505 5.486893 5.031319 11.069867 19 C 5.625707 5.332505 4.734319 4.992573 11.295082 20 C 4.743294 4.251241 3.527683 4.467744 11.368234 21 C 5.769309 4.326869 3.756204 2.409185 9.955713 22 C 7.077429 5.391931 5.045228 1.301689 8.877472 23 C 9.189599 7.256614 7.183148 2.307332 7.766944 24 C 9.292267 7.565845 7.256871 1.377061 6.865310 25 C 10.617239 8.978938 8.586915 2.459752 5.389527 26 C 11.798398 10.040380 9.745790 3.737215 4.831661 27 C 13.030471 11.342081 10.983455 4.876974 3.509228 28 C 13.200053 11.688756 11.194567 5.074852 2.595162 29 C 12.164451 10.800297 10.209804 4.230236 3.509736 30 C 10.839108 9.426862 8.869270 2.846743 4.832367 31 C 14.557300 13.094538 12.565413 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553542 16.144768 33 H 2.151200 3.228108 2.128582 7.335249 14.519710 34 H 5.849468 4.195948 4.458645 4.070846 11.131287 35 H 7.382836 6.887205 6.571008 5.484879 10.805954 36 H 6.016436 4.872835 4.029795 2.577022 9.736815 37 H 10.051499 8.035478 8.076203 3.350290 7.729566 38 H 11.845680 9.956257 9.789158 4.091146 5.632925 39 H 13.941900 12.180173 11.882247 5.839040 3.492052 40 H 12.477064 11.273031 10.588437 4.863069 3.493076 41 H 10.060451 8.800978 8.150056 2.481222 5.648194 42 H 3.934328 3.308063 2.069320 4.967467 12.172939 43 H 4.156040 2.792291 2.085226 5.151631 12.515861 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612491 1.517850 0.000000 15 C 4.643884 4.113320 2.696292 1.578216 0.000000 16 C 5.019886 5.026204 3.890675 2.589576 1.476067 17 C 5.722288 5.709567 4.983856 3.826417 2.448062 18 C 6.285174 5.841612 5.305663 4.376424 2.812231 19 C 5.786286 4.941114 4.521191 3.907067 2.443122 20 C 4.862684 3.895205 3.188228 2.690089 1.466997 21 C 5.469354 4.784975 2.599135 1.466883 1.586772 22 C 6.605689 6.171345 3.887938 2.619228 2.679641 23 C 8.505088 8.404253 6.089244 4.792303 4.887804 24 C 8.790922 8.375327 6.051310 4.834472 4.712224 25 C 10.188131 9.646277 7.337343 6.189695 5.936762 26 C 11.279251 10.864708 8.500974 7.333024 7.178233 27 C 12.568702 12.057445 9.712220 8.584528 8.343520 28 C 12.871409 12.165549 9.908219 8.852391 8.461408 29 C 11.936535 11.098562 8.937194 7.939756 7.445972 30 C 10.573483 9.795276 7.608293 6.570249 6.117012 31 C 14.266339 13.501969 11.270408 10.247479 9.815257 32 H 1.080245 3.137527 4.463125 4.870424 5.410230 33 H 3.151424 1.079549 2.875715 4.061952 4.424696 34 H 5.110413 5.455728 4.160142 2.758200 2.217381 35 H 7.335745 6.888192 6.353199 5.387881 3.813751 36 H 5.941077 4.879924 2.756723 2.175002 2.211920 37 H 9.280154 9.328799 7.030875 5.733099 5.866239 38 H 11.216611 10.978369 8.584909 7.386921 7.378037 39 H 13.423147 12.993610 10.616761 9.475894 9.293475 40 H 12.357263 11.378010 9.332429 8.420144 7.824427 41 H 9.894181 8.989392 6.914588 5.949775 5.387217 42 H 4.146698 2.666767 1.086036 2.177896 2.916766 43 H 3.904403 3.175924 1.092796 2.119448 3.567873 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785158 2.390196 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638985 3.742335 4.076685 3.661505 2.644528 22 C 3.097738 4.147760 4.668020 4.602254 3.857233 23 C 4.748947 5.610002 6.343808 6.642709 6.123821 24 C 4.808061 5.544324 5.973691 6.150946 5.718847 25 C 6.038893 6.588628 6.825959 7.026548 6.757705 26 C 7.156942 7.707723 8.054260 8.350408 8.086727 27 C 8.342166 8.780347 8.992508 9.290754 9.130268 28 C 8.568629 8.887041 8.872324 9.091999 9.040939 29 C 7.669888 7.946270 7.782781 7.900533 7.881831 30 C 6.363634 6.745947 6.682947 6.777739 6.652482 31 C 9.923277 10.164554 10.064289 10.287816 10.312221 32 H 5.544270 6.168045 6.856835 6.517149 5.702513 33 H 5.512109 6.110931 5.997881 4.916343 3.919872 34 H 1.082051 2.112315 3.396577 3.867137 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477728 4.396297 4.396018 3.718040 2.708868 37 H 5.580126 6.386606 7.207319 7.611505 7.135603 38 H 7.261644 7.903481 8.429225 8.778362 8.433436 39 H 9.228138 9.676682 9.959615 10.308093 10.138946 40 H 8.126549 8.297872 7.947389 7.989975 8.069335 41 H 5.770554 6.112052 5.894129 5.864708 5.761147 42 H 4.309607 5.251491 5.279615 4.283270 2.976396 43 H 4.675731 5.871779 6.293813 5.559833 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493203 5.522119 4.950430 3.765462 2.422087 30 C 5.133516 4.137288 3.768418 2.486354 1.400079 31 C 8.830034 7.727390 6.620012 5.705345 4.229554 32 H 6.294360 7.318603 9.048277 9.452937 10.877878 33 H 5.002243 6.455604 8.792019 8.602597 9.778917 34 H 2.952358 3.060897 4.297655 4.659867 5.983237 35 H 4.927934 5.331163 6.761861 6.306814 6.970273 36 H 1.085131 2.130473 4.480403 3.914639 4.954086 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288189 4.840225 2.737290 2.738098 2.162792 39 H 8.220337 6.865029 5.070495 4.653082 3.404440 40 H 6.954326 6.157913 5.889746 4.632840 3.404759 41 H 4.485454 3.744866 4.035459 2.679306 2.147746 42 H 2.758861 4.154229 6.485641 6.219504 7.373703 43 H 3.083529 4.120940 6.096072 6.161583 7.454319 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911980 13.226831 13.596529 12.710793 11.338627 33 H 11.050331 12.174988 12.169222 11.033940 9.785790 34 H 6.956742 8.214975 8.615713 7.862058 6.537121 35 H 8.152252 8.969757 8.756964 7.676659 6.709807 36 H 6.255722 7.326188 7.328992 6.260283 4.972551 37 H 2.922394 4.252342 5.282173 5.303548 4.304215 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613893 9.736810 9.785094 8.719071 7.450770 43 H 8.520691 9.749977 10.035685 9.154711 7.836412 31 32 33 34 35 31 C 0.000000 32 H 15.003789 0.000000 33 H 13.457991 4.167118 0.000000 34 H 10.001889 5.503543 6.081402 0.000000 35 H 9.858412 7.869075 6.991813 4.191336 0.000000 36 H 8.647188 6.863912 4.862927 3.961905 5.183852 37 H 6.621748 9.745273 9.770388 5.003147 7.565870 38 H 4.582882 11.781525 11.256858 6.902120 8.596885 39 H 2.675766 14.044673 13.147263 9.020525 9.924182 40 H 2.676336 13.172112 11.220124 8.442864 7.762889 41 H 4.595761 10.703344 8.914022 6.100027 5.951122 42 H 11.094120 5.195805 2.573369 4.785754 6.274565 43 H 11.400941 4.810923 3.530605 4.753462 7.328224 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591745 2.279544 0.000000 39 H 8.314761 4.705621 2.453690 0.000000 40 H 6.592318 6.321138 4.956646 4.303347 0.000000 41 H 4.196562 4.776438 4.296375 4.955385 2.475203 42 H 2.491539 7.490834 8.824425 10.690715 8.999661 43 H 3.228693 6.971556 8.520711 10.600020 9.613837 41 42 43 41 H 0.000000 42 H 6.659502 0.000000 43 H 7.239262 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259632 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9810014631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9468503609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000002 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3449 2679. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3225 3100. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001321 -0.000000318 -0.000000084 2 9 -0.000000229 -0.000001632 0.000000098 3 9 -0.000001299 0.000001085 0.000000036 4 8 0.000001109 0.000000627 -0.000000174 5 1 0.000001150 0.000000805 -0.000000054 6 7 0.000000108 0.000001970 -0.000000048 7 7 0.000000622 0.000001504 -0.000000095 8 7 0.000000222 0.000001739 -0.000000159 9 7 0.000000028 -0.000000098 0.000000055 10 7 -0.000000932 -0.000001881 0.000000247 11 6 0.000000612 0.000001595 -0.000000051 12 6 -0.000000210 0.000002062 -0.000000038 13 6 0.000000171 0.000001712 -0.000000022 14 6 0.000000202 0.000000775 -0.000000098 15 6 -0.000000016 0.000000330 0.000000171 16 6 -0.000000104 -0.000000469 -0.000000045 17 6 -0.000000621 -0.000001126 -0.000000013 18 6 -0.000001154 -0.000000529 0.000000133 19 6 -0.000001562 -0.000000559 0.000000207 20 6 -0.000001064 0.000000726 -0.000000029 21 6 0.000000062 0.000000629 -0.000000050 22 6 0.000000371 0.000000081 -0.000000085 23 6 0.000001243 -0.000000655 -0.000000076 24 6 0.000000478 -0.000000652 -0.000000015 25 6 0.000000245 -0.000000857 -0.000000048 26 6 0.000000687 -0.000001219 -0.000000022 27 6 0.000000408 -0.000001330 0.000000072 28 6 -0.000000391 -0.000001378 0.000000181 29 6 -0.000000886 -0.000001139 0.000000222 30 6 -0.000000539 -0.000000803 0.000000092 31 6 -0.000000535 -0.000001881 -0.000000257 32 1 0.000000939 0.000001433 -0.000000123 33 1 -0.000000734 0.000002320 0.000000015 34 1 0.000000565 -0.000000686 -0.000000060 35 1 -0.000001657 -0.000001356 0.000000269 36 1 -0.000000379 0.000000877 0.000000042 37 1 0.000001670 -0.000001034 -0.000000132 38 1 0.000001289 -0.000001281 -0.000000084 39 1 0.000000791 -0.000001762 -0.000000053 40 1 -0.000001420 -0.000001036 0.000000133 41 1 -0.000000900 -0.000000523 0.000000086 42 1 -0.000000316 0.000001907 -0.000000013 43 1 0.000000660 0.000002027 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000064 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 23 44 DE= 1.46D-11 DEPred=-1.17D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00132 0.00231 0.00278 0.00865 0.01067 Eigenvalues --- 0.01200 0.01458 0.01520 0.01568 0.01794 Eigenvalues --- 0.01853 0.01885 0.01971 0.02025 0.02094 Eigenvalues --- 0.02102 0.02130 0.02151 0.02157 0.02186 Eigenvalues --- 0.02195 0.02212 0.02223 0.02250 0.02361 Eigenvalues --- 0.02437 0.02481 0.02493 0.02542 0.02613 Eigenvalues --- 0.02804 0.03470 0.04293 0.05158 0.05372 Eigenvalues --- 0.05563 0.05811 0.06602 0.06823 0.07329 Eigenvalues --- 0.07577 0.08211 0.09075 0.10016 0.12247 Eigenvalues --- 0.13074 0.14626 0.15763 0.15889 0.15963 Eigenvalues --- 0.15992 0.15999 0.16004 0.16010 0.16109 Eigenvalues --- 0.16636 0.17562 0.17985 0.20350 0.21141 Eigenvalues --- 0.22002 0.22295 0.22721 0.22925 0.23849 Eigenvalues --- 0.24025 0.24243 0.24505 0.24701 0.24974 Eigenvalues --- 0.25004 0.25162 0.25944 0.26439 0.27115 Eigenvalues --- 0.28746 0.29753 0.30624 0.31163 0.31823 Eigenvalues --- 0.32306 0.33274 0.34306 0.34823 0.34986 Eigenvalues --- 0.35059 0.35170 0.35226 0.35358 0.35394 Eigenvalues --- 0.35426 0.35473 0.35647 0.35697 0.35786 Eigenvalues --- 0.35957 0.35980 0.36390 0.40065 0.40487 Eigenvalues --- 0.41995 0.42558 0.43810 0.45787 0.46330 Eigenvalues --- 0.46660 0.47828 0.48362 0.48648 0.49695 Eigenvalues --- 0.50434 0.51152 0.51753 0.52427 0.53564 Eigenvalues --- 0.55128 0.56652 0.57491 0.58102 0.62670 Eigenvalues --- 0.64431 0.66651 1.28299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.43575660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31670242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45984 0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98240 0.00000 0.00000 -0.00001 -0.00001 2.98239 R22 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00000 0.00000 2.77223 R25 2.99857 -0.00000 0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 -0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09526 A7 2.27719 -0.00000 0.00000 -0.00000 -0.00000 2.27718 A8 1.94927 -0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97560 -0.00000 0.00000 -0.00000 -0.00000 1.97560 A22 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11353 0.00000 0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 0.00000 -0.00001 -0.00001 2.04536 A38 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00001 0.00001 2.11431 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 0.00000 -0.00001 -0.00001 2.11161 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02662 A46 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A49 1.99239 -0.00000 0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 0.00000 -0.00000 -0.00000 3.12311 D5 -0.84886 -0.00000 0.00000 -0.00003 -0.00003 -0.84889 D6 1.67851 0.00000 0.00000 -0.00002 -0.00002 1.67849 D7 2.90044 0.00000 0.00000 -0.00002 -0.00002 2.90043 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11938 -0.00000 0.00000 -0.00001 -0.00001 -3.11939 D19 0.02052 -0.00000 0.00000 -0.00001 -0.00001 0.02051 D20 -0.84137 0.00000 0.00000 0.00004 0.00004 -0.84133 D21 -2.99578 0.00000 0.00000 0.00004 0.00004 -2.99574 D22 1.21453 0.00000 0.00000 0.00004 0.00004 1.21457 D23 2.27155 0.00000 0.00000 0.00006 0.00006 2.27160 D24 0.11714 0.00000 0.00000 0.00006 0.00006 0.11719 D25 -1.95574 0.00000 0.00000 0.00006 0.00006 -1.95568 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 -0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30600 -0.00000 0.00000 -0.00001 -0.00001 -1.30601 D32 -2.61178 -0.00000 0.00000 -0.00001 -0.00001 -2.61179 D33 -2.99333 0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80562 0.00000 0.00000 -0.00001 -0.00001 0.80561 D35 -0.50016 0.00000 0.00000 -0.00001 -0.00001 -0.50017 D36 -0.89629 0.00000 0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 0.00000 0.00000 -0.00001 -0.00001 2.90266 D38 1.59688 -0.00000 0.00000 -0.00001 -0.00001 1.59688 D39 -0.03236 0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 0.00000 0.00000 0.00000 0.00000 -2.58343 D41 2.44211 0.00000 0.00000 0.00001 0.00001 2.44212 D42 -0.10896 0.00000 0.00000 0.00001 0.00001 -0.10895 D43 0.08146 0.00000 0.00000 -0.00000 -0.00000 0.08145 D44 2.67880 0.00000 0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19696 0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87260 -0.00000 0.00000 -0.00002 -0.00002 -2.87262 D48 0.28530 -0.00000 0.00000 -0.00002 -0.00002 0.28529 D49 -0.25156 -0.00000 0.00000 -0.00002 -0.00002 -0.25158 D50 2.90635 -0.00000 0.00000 -0.00002 -0.00002 2.90633 D51 2.31320 -0.00000 0.00000 -0.00003 -0.00003 2.31317 D52 -0.81208 -0.00000 0.00000 -0.00002 -0.00002 -0.81210 D53 0.01597 0.00000 0.00000 0.00003 0.00003 0.01600 D54 3.06219 0.00000 0.00000 0.00002 0.00002 3.06221 D55 -2.55519 0.00000 0.00000 0.00003 0.00003 -2.55515 D56 0.49103 0.00000 0.00000 0.00002 0.00002 0.49105 D57 1.16963 0.00000 0.00000 0.00004 0.00004 1.16967 D58 -2.06734 0.00000 0.00000 0.00003 0.00003 -2.06731 D59 -0.23756 0.00000 0.00000 0.00001 0.00001 -0.23755 D60 -2.57425 -0.00000 0.00000 0.00001 0.00001 -2.57424 D61 2.28078 0.00000 0.00000 0.00000 0.00000 2.28079 D62 -0.05591 -0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12857 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 0.00001 0.00001 -2.85083 D68 0.45756 0.00000 0.00000 0.00002 0.00002 0.45757 D69 0.48154 0.00000 0.00000 0.00001 0.00001 0.48155 D70 -2.49325 0.00000 0.00000 0.00002 0.00002 -2.49324 D71 -0.24881 -0.00000 0.00000 -0.00001 -0.00001 -0.24881 D72 2.71496 -0.00000 0.00000 -0.00001 -0.00001 2.71495 D73 2.79693 -0.00000 0.00000 -0.00002 -0.00002 2.79691 D74 -0.24643 -0.00000 0.00000 -0.00001 -0.00001 -0.24644 D75 -0.04920 0.00000 0.00000 0.00001 0.00001 -0.04919 D76 3.07538 0.00000 0.00000 0.00001 0.00001 3.07539 D77 1.28782 0.00000 0.00000 0.00001 0.00001 1.28783 D78 -1.87078 0.00000 0.00000 0.00000 0.00000 -1.87078 D79 -2.66728 0.00000 0.00000 0.00001 0.00001 -2.66726 D80 0.45730 0.00000 0.00000 0.00001 0.00001 0.45731 D81 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D83 -3.12206 -0.00000 0.00000 -0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95246 0.00000 0.00000 0.00000 0.00000 -2.95246 D86 0.18976 0.00000 0.00000 0.00000 0.00000 0.18976 D87 0.19968 0.00000 0.00000 0.00000 0.00000 0.19969 D88 -2.94128 0.00000 0.00000 0.00000 0.00000 -2.94128 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02183 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 0.00000 0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 0.00000 0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.822434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730813 5.239316 7.315610 2 9 0 -1.079531 8.016979 3.887126 3 9 0 3.945391 9.708234 4.072959 4 8 0 3.113673 5.632042 4.849707 5 1 0 3.280755 5.418313 3.910055 6 7 0 5.201870 7.490035 0.926814 7 7 0 4.345800 6.050973 2.432717 8 7 0 4.955717 7.084432 3.061151 9 7 0 2.068317 7.504060 8.474333 10 7 0 -0.544673 9.412638 15.371739 11 6 0 4.517554 6.343132 1.156023 12 6 0 5.455069 7.929678 2.148927 13 6 0 4.961415 7.152164 4.512499 14 6 0 3.563668 6.915116 5.054696 15 6 0 2.451248 8.030362 4.957249 16 6 0 1.093612 7.559635 4.619573 17 6 0 0.155029 8.435488 4.211414 18 6 0 0.398013 9.853905 4.350978 19 6 0 1.687864 10.265457 4.332419 20 6 0 2.694984 9.394187 4.474900 21 6 0 3.121730 7.536349 6.307895 22 6 0 2.340409 6.870452 7.370295 23 6 0 1.069816 5.464133 8.881119 24 6 0 1.347521 6.719542 9.346848 25 6 0 0.942854 7.281669 10.650168 26 6 0 0.410099 6.470427 11.660035 27 6 0 0.023799 7.013315 12.874787 28 6 0 0.172647 8.387158 13.098260 29 6 0 0.710422 9.207540 12.100513 30 6 0 1.091108 8.653325 10.888500 31 6 0 -0.223955 8.954234 14.355597 32 1 0 4.136211 5.705687 0.371696 33 1 0 5.982408 8.833395 2.414700 34 1 0 0.856500 6.508456 4.717735 35 1 0 -0.441707 10.492487 4.620471 36 1 0 3.768348 8.308197 6.712426 37 1 0 0.512361 4.671920 9.358882 38 1 0 0.303138 5.402214 11.508119 39 1 0 -0.386389 6.377946 13.651270 40 1 0 0.826371 10.271020 12.275774 41 1 0 1.507920 9.282458 10.111319 42 1 0 5.362868 8.117198 4.807493 43 1 0 5.603929 6.360729 4.906210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231438 0.000000 3 F 5.948980 5.305159 0.000000 4 O 2.854332 4.919090 4.232072 0.000000 5 H 3.745952 5.075991 4.344158 0.978030 0.000000 6 N 7.611221 6.963986 4.049367 4.816824 4.108825 7 N 5.598177 5.951025 4.028186 2.745083 1.927980 8 N 5.648441 6.162475 2.988119 2.949830 2.510397 9 N 2.566246 5.586994 5.268195 4.211311 5.162653 10 N 9.353912 11.581463 12.161845 11.763909 12.726301 11 C 6.850171 6.448879 4.489967 4.014951 3.157476 12 C 6.913953 6.762393 3.023953 4.249174 3.759810 13 C 4.685425 6.134494 2.785497 2.416326 2.488734 14 C 3.358481 4.912903 2.985135 1.375061 1.905429 15 C 3.724357 3.689409 2.414474 2.490444 2.933854 16 C 3.613657 2.338417 3.612188 2.801646 3.142017 17 C 4.725955 1.343298 4.000737 4.125567 4.354805 18 C 5.644451 2.402622 3.561236 5.044568 5.308398 19 C 5.844944 3.593384 2.339710 4.875351 5.119619 20 C 5.124667 4.060683 1.350444 3.803881 4.058294 21 C 2.868188 4.872547 3.223420 2.398492 3.203280 22 C 1.742183 5.014277 4.636960 2.912896 3.868620 23 C 1.714141 6.006387 7.028494 4.523033 5.440756 24 C 2.542423 6.114122 6.595082 4.952396 5.915176 25 C 3.988905 7.097144 7.626475 6.409296 7.373398 26 C 4.704673 8.064052 8.974709 7.375145 8.331254 27 C 6.079920 9.110583 10.005680 8.709601 9.670481 28 C 6.765784 9.303224 9.870911 9.180355 10.143840 29 C 6.299469 8.490059 8.669333 8.434097 9.383414 30 C 4.982994 7.357706 7.464004 7.048825 7.997409 31 C 8.196534 10.545110 11.121358 10.608425 11.571304 32 H 7.363517 6.701065 5.454920 4.593865 3.651627 33 H 7.417033 7.259859 2.768502 4.940401 4.604107 34 H 3.020612 2.591093 4.493947 2.424943 2.778088 35 H 6.291218 2.659465 4.490150 6.026375 6.333139 36 H 3.732749 5.618635 2.993030 3.325677 4.054931 37 H 2.445716 6.607848 8.067908 5.293517 6.157176 38 H 4.431922 8.174858 9.332171 7.230932 8.160701 39 H 6.776401 9.924987 11.027201 9.501280 10.452755 40 H 7.123152 8.892839 8.793815 9.049770 9.977877 41 H 4.920637 6.858347 6.525668 6.602162 7.518659 42 H 5.269220 6.508580 2.253925 3.352112 3.524850 43 H 4.697211 6.960627 3.827643 2.595294 2.697705 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172172 6.618121 6.149448 0.000000 10 N 15.664450 14.235020 13.683034 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804113 15.399175 12 C 1.323237 2.200124 1.340128 7.187629 14.595850 13 C 3.609586 2.432508 1.452938 4.918331 12.383451 14 C 4.478129 2.869363 2.437353 3.778472 11.382331 15 C 4.909407 3.725664 3.280601 3.576802 10.924643 16 C 5.524409 4.199420 4.191700 3.976470 11.032981 17 C 6.095333 5.139284 5.118112 4.764527 11.224850 18 C 6.355298 5.807498 5.486921 5.031277 11.069804 19 C 5.625775 5.332482 4.734333 4.992546 11.295048 20 C 4.743330 4.251209 3.527686 4.467746 11.368237 21 C 5.769329 4.326858 3.756207 2.409186 9.955713 22 C 7.077449 5.391921 5.045230 1.301689 8.877472 23 C 9.189620 7.256607 7.183149 2.307332 7.766943 24 C 9.292289 7.565836 7.256874 1.377061 6.865309 25 C 10.617262 8.978928 8.586918 2.459752 5.389527 26 C 11.798419 10.040372 9.745792 3.737215 4.831661 27 C 13.030492 11.342073 10.983457 4.876974 3.509228 28 C 13.200076 11.688746 11.194571 5.074852 2.595161 29 C 12.164476 10.800286 10.209808 4.230237 3.509736 30 C 10.839132 9.426851 8.869274 2.846743 4.832367 31 C 14.557324 13.094528 12.565416 6.476634 1.159973 32 H 2.151206 2.100229 3.131405 8.553541 16.144766 33 H 2.151200 3.228108 2.128583 7.335284 14.519751 34 H 5.849514 4.195928 4.458655 4.070843 11.131279 35 H 7.382938 6.887201 6.571035 5.484813 10.805852 36 H 6.016451 4.872825 4.029796 2.577025 9.736819 37 H 10.051519 8.035472 8.076203 3.350290 7.729565 38 H 11.845699 9.956251 9.789159 4.091145 5.632925 39 H 13.941920 12.180166 11.882249 5.839039 3.492051 40 H 12.477089 11.273019 10.588443 4.863070 3.493076 41 H 10.060476 8.800965 8.150061 2.481222 5.648194 42 H 3.934326 3.308061 2.069320 4.967467 12.172941 43 H 4.156029 2.792312 2.085227 5.151627 12.515860 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481016 2.536670 0.000000 14 C 4.054221 3.612510 1.517849 0.000000 15 C 4.643887 4.113363 2.696289 1.578211 0.000000 16 C 5.019904 5.026264 3.890681 2.589578 1.476070 17 C 5.722324 5.709652 4.983866 3.826418 2.448064 18 C 6.285211 5.841703 5.305670 4.376422 2.812231 19 C 5.786300 4.941188 4.521190 3.907059 2.443116 20 C 4.862678 3.895255 3.188226 2.690087 1.466999 21 C 5.469358 4.784997 2.599133 1.466884 1.586770 22 C 6.605695 6.171366 3.887935 2.619229 2.679640 23 C 8.505095 8.404271 6.089239 4.792303 4.887806 24 C 8.790927 8.375348 6.051308 4.834473 4.712223 25 C 10.188136 9.646300 7.337342 6.189696 5.936760 26 C 11.279257 10.864728 8.500972 7.333025 7.178233 27 C 12.568707 12.057466 9.712219 8.584529 8.343518 28 C 12.871413 12.165573 9.908219 8.852393 8.461406 29 C 11.936538 11.098589 8.937196 7.939759 7.445968 30 C 10.573487 9.795303 7.608295 6.570251 6.117009 31 C 14.266342 13.501994 11.270409 10.247481 9.815254 32 H 1.080245 3.137527 4.463127 4.870422 5.410223 33 H 3.151424 1.079549 2.875713 4.061979 4.424761 34 H 5.110424 5.455775 4.160145 2.758201 2.217382 35 H 7.335790 6.888286 6.353199 5.387872 3.813746 36 H 5.941077 4.879941 2.756720 2.175003 2.211921 37 H 9.280162 9.328816 7.030870 5.733099 5.866242 38 H 11.216618 10.978385 8.584904 7.386921 7.378038 39 H 13.423153 12.993629 10.616758 9.475895 9.293474 40 H 12.357265 11.378039 9.332433 8.420146 7.824422 41 H 9.894183 8.989421 6.914591 5.949777 5.387212 42 H 4.146696 2.666765 1.086037 2.177896 2.916762 43 H 3.904410 3.175905 1.092796 2.119447 3.567868 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445830 0.000000 19 C 2.785151 2.390191 1.354044 0.000000 20 C 2.439447 2.727618 2.345799 1.339292 0.000000 21 C 2.638983 3.742325 4.076668 3.661489 2.644530 22 C 3.097732 4.147741 4.667994 4.602235 3.857236 23 C 4.748944 5.609985 6.343784 6.642693 6.123827 24 C 4.808051 5.544294 5.973652 6.150923 5.718851 25 C 6.038880 6.588590 6.825910 7.026520 6.757708 26 C 7.156931 7.707690 8.054215 8.350383 8.086732 27 C 8.342153 8.780309 8.992458 9.290726 9.130272 28 C 8.568612 8.886995 8.872265 9.091967 9.040942 29 C 7.669869 7.946220 7.782717 7.900498 7.881833 30 C 6.363616 6.745900 6.682886 6.777705 6.652485 31 C 9.923259 10.164506 10.064227 10.287783 10.312223 32 H 5.544276 6.168068 6.856859 6.517149 5.702495 33 H 5.512191 6.111044 5.998006 4.916457 3.919957 34 H 1.082051 2.112315 3.396579 3.867129 3.430224 35 H 3.310411 2.180519 1.088826 2.160923 3.326603 36 H 3.477727 4.396287 4.395999 3.718025 2.708875 37 H 5.580126 6.386593 7.207299 7.611491 7.135610 38 H 7.261638 7.903455 8.429189 8.778341 8.433442 39 H 9.228127 9.676646 9.959568 10.308067 10.138951 40 H 8.126527 8.297818 7.947319 7.989937 8.069336 41 H 5.770533 6.112001 5.894063 5.864671 5.761148 42 H 4.309609 5.251496 5.279615 4.283266 2.976394 43 H 4.675734 5.871787 6.293816 5.559830 4.224909 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423784 0.000000 24 C 3.612510 2.217062 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451847 6.309451 5.208960 4.270171 2.794366 29 C 6.493205 5.522119 4.950430 3.765462 2.422087 30 C 5.133517 4.137288 3.768418 2.486354 1.400079 31 C 8.830035 7.727390 6.620012 5.705345 4.229554 32 H 6.294360 7.318605 9.048282 9.452939 10.877879 33 H 5.002277 6.455635 8.792045 8.602629 9.778951 34 H 2.952362 3.060899 4.297661 4.659866 5.983233 35 H 4.927903 5.331120 6.761817 6.306750 6.970194 36 H 1.085131 2.130473 4.480402 3.914640 4.954088 37 H 4.931763 3.482783 1.080100 2.211423 2.943388 38 H 6.288189 4.840225 2.737290 2.738098 2.162792 39 H 8.220337 6.865029 5.070495 4.653082 3.404440 40 H 6.954328 6.157913 5.889746 4.632839 3.404759 41 H 4.485456 3.744866 4.035459 2.679306 2.147746 42 H 2.758857 4.154226 6.485636 6.219502 7.373702 43 H 3.083524 4.120934 6.096061 6.161576 7.454314 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399188 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453843 1.435188 2.454105 3.720310 32 H 11.911983 13.226833 13.596528 12.710789 11.338624 33 H 11.050360 12.175020 12.169261 11.033984 9.785833 34 H 6.956741 8.214972 8.615706 7.862049 6.537113 35 H 8.152178 8.969674 8.756869 7.676556 6.709711 36 H 6.255723 7.326190 7.328996 6.260289 4.972557 37 H 2.922394 4.252342 5.282173 5.303548 4.304215 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613891 9.736809 9.785096 8.719074 7.450773 43 H 8.520684 9.749971 10.035682 9.154711 7.836411 31 32 33 34 35 31 C 0.000000 32 H 15.003787 0.000000 33 H 13.458030 4.167118 0.000000 34 H 10.001880 5.503544 6.081467 0.000000 35 H 9.858313 7.869109 6.991942 4.191336 0.000000 36 H 8.647191 6.863909 4.862956 3.961909 5.183817 37 H 6.621747 9.745280 9.770412 5.003154 7.565830 38 H 4.582882 11.781531 11.256882 6.902123 8.596823 39 H 2.675765 14.044676 13.147292 9.020524 9.924103 40 H 2.676336 13.172107 11.220172 8.442852 7.762779 41 H 4.595761 10.703339 8.914070 6.100016 5.951020 42 H 11.094121 5.195803 2.573368 4.785756 6.274557 43 H 11.400940 4.810935 3.530574 4.753465 7.328218 36 37 38 39 40 36 H 0.000000 37 H 5.552269 0.000000 38 H 6.591744 2.279544 0.000000 39 H 8.314761 4.705621 2.453690 0.000000 40 H 6.592325 6.321138 4.956646 4.303347 0.000000 41 H 4.196569 4.776438 4.296375 4.955385 2.475203 42 H 2.491535 7.490828 8.824421 10.690713 8.999666 43 H 3.228685 6.971544 8.520700 10.600013 9.613840 41 42 43 41 H 0.000000 42 H 6.659507 0.000000 43 H 7.239265 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259634 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9807803827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9466292905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3240 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3112 510. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001287 -0.000000280 -0.000000124 2 9 -0.000000255 -0.000001631 0.000000049 3 9 -0.000001085 0.000001198 0.000000144 4 8 0.000001013 0.000000718 -0.000000126 5 1 0.000001224 0.000000758 -0.000000102 6 7 -0.000000155 0.000002153 -0.000000129 7 7 0.000001043 0.000001316 -0.000000092 8 7 0.000000217 0.000001777 0.000000048 9 7 0.000000124 -0.000000120 -0.000000067 10 7 -0.000000894 -0.000001906 0.000000151 11 6 0.000000601 0.000001621 -0.000000000 12 6 -0.000000345 0.000002006 -0.000000156 13 6 0.000000304 0.000001730 -0.000000262 14 6 0.000000278 0.000000615 0.000000025 15 6 -0.000000448 0.000000486 -0.000000458 16 6 0.000000077 -0.000000448 0.000000165 17 6 -0.000000539 -0.000000948 0.000000194 18 6 -0.000001553 -0.000001239 0.000000171 19 6 -0.000001314 0.000000535 0.000000035 20 6 -0.000001124 -0.000000172 0.000000305 21 6 0.000000112 0.000000483 0.000000119 22 6 0.000000379 0.000000103 0.000000063 23 6 0.000001195 -0.000000802 -0.000000187 24 6 0.000000578 -0.000000508 -0.000000034 25 6 0.000000193 -0.000000873 0.000000023 26 6 0.000000683 -0.000001282 -0.000000028 27 6 0.000000363 -0.000001561 0.000000031 28 6 -0.000000351 -0.000001400 0.000000067 29 6 -0.000000776 -0.000000996 0.000000059 30 6 -0.000000526 -0.000000751 0.000000069 31 6 -0.000000658 -0.000001750 0.000000125 32 1 0.000000972 0.000001433 -0.000000094 33 1 -0.000000780 0.000002380 0.000000039 34 1 0.000000605 -0.000000528 -0.000000017 35 1 -0.000001657 -0.000001314 0.000000072 36 1 -0.000000433 0.000000898 -0.000000010 37 1 0.000001642 -0.000001024 -0.000000128 38 1 0.000001271 -0.000001233 -0.000000081 39 1 0.000000765 -0.000001756 -0.000000042 40 1 -0.000001399 -0.000001030 0.000000156 41 1 -0.000000889 -0.000000537 0.000000109 42 1 -0.000000349 0.000001857 -0.000000017 43 1 0.000000607 0.000002023 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000087 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 23 45 DE= 1.91D-11 DEPred=-3.82D-11 R=-5.00D-01 Trust test=-5.00D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00111 0.00170 0.00297 0.00924 0.01071 Eigenvalues --- 0.01210 0.01471 0.01507 0.01576 0.01793 Eigenvalues --- 0.01852 0.01885 0.01974 0.02031 0.02094 Eigenvalues --- 0.02102 0.02151 0.02157 0.02170 0.02188 Eigenvalues --- 0.02196 0.02212 0.02224 0.02249 0.02367 Eigenvalues --- 0.02434 0.02478 0.02502 0.02543 0.02614 Eigenvalues --- 0.02784 0.03472 0.04510 0.05192 0.05397 Eigenvalues --- 0.05618 0.05843 0.06617 0.06932 0.07370 Eigenvalues --- 0.07686 0.08199 0.09079 0.10050 0.12267 Eigenvalues --- 0.13022 0.14668 0.15774 0.15894 0.15964 Eigenvalues --- 0.15992 0.16000 0.16005 0.16010 0.16107 Eigenvalues --- 0.16649 0.17607 0.17969 0.20300 0.21180 Eigenvalues --- 0.22003 0.22412 0.22726 0.22915 0.23852 Eigenvalues --- 0.24035 0.24246 0.24531 0.24694 0.24987 Eigenvalues --- 0.25004 0.25171 0.25950 0.26467 0.27089 Eigenvalues --- 0.28621 0.29785 0.30653 0.31015 0.31675 Eigenvalues --- 0.32360 0.33275 0.34336 0.34837 0.34984 Eigenvalues --- 0.35076 0.35179 0.35223 0.35361 0.35393 Eigenvalues --- 0.35426 0.35472 0.35638 0.35691 0.35781 Eigenvalues --- 0.35956 0.35977 0.36366 0.40168 0.40564 Eigenvalues --- 0.41983 0.42556 0.43784 0.45802 0.46475 Eigenvalues --- 0.46652 0.47840 0.48367 0.48747 0.49687 Eigenvalues --- 0.50539 0.51112 0.51812 0.52383 0.53598 Eigenvalues --- 0.54981 0.56650 0.57518 0.58100 0.62747 Eigenvalues --- 0.64464 0.66628 1.28281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.49165392D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44089 0.55911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45984 -0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 0.00000 -0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 -0.00000 0.00001 -0.00000 0.00001 2.98239 R22 2.77201 0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78937 -0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77223 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99856 R26 2.54563 -0.00000 0.00000 -0.00000 0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 0.00000 -0.00000 2.73222 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 0.00000 0.00000 -0.00000 0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R44 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 -0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 -0.00000 -0.00000 -0.00000 -0.00000 1.91046 A6 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27718 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 0.00000 -0.00000 1.92403 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 -0.00000 0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 -0.00000 0.00000 1.96291 A19 1.87510 0.00000 -0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.97560 0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00370 0.00000 -0.00000 0.00000 -0.00000 2.00370 A23 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 -0.00000 0.00000 2.11353 A26 2.02314 0.00000 -0.00000 0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 0.00000 0.00000 2.16536 A28 1.95419 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 0.00000 -0.00000 0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 0.00000 -0.00000 -0.00000 -0.00000 2.09765 A32 2.08358 -0.00000 0.00000 -0.00000 0.00000 2.08358 A33 2.10184 0.00000 -0.00000 0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00000 0.00000 2.04536 A38 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16493 -0.00000 -0.00000 0.00000 -0.00000 2.16492 A40 2.11431 -0.00000 -0.00001 -0.00000 -0.00001 2.11430 A41 2.05771 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00001 0.00000 0.00001 2.11161 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02662 -0.00000 -0.00000 0.00000 -0.00000 2.02662 A46 2.12818 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 0.00000 -0.00000 1.92587 A48 1.94729 0.00000 -0.00000 0.00000 -0.00000 1.94729 A49 1.99239 0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 0.00000 0.00000 -0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 0.00000 0.00000 2.07835 A57 2.20769 0.00000 0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 0.00000 0.00000 -0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A60 2.07714 0.00000 0.00000 -0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 0.00000 -0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A73 2.10774 0.00000 0.00000 -0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 -0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D3 -0.00739 -0.00000 -0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 -0.00000 -0.00000 3.12311 D5 -0.84889 0.00000 0.00001 0.00000 0.00002 -0.84887 D6 1.67849 -0.00000 0.00001 0.00000 0.00001 1.67851 D7 2.90043 0.00000 0.00001 0.00000 0.00001 2.90044 D8 -0.00790 0.00000 -0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 -0.00000 0.00000 -3.13288 D12 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D13 3.11767 -0.00000 -0.00001 -0.00000 -0.00001 3.11766 D14 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 0.00000 -0.00000 3.13579 D18 -3.11939 0.00000 0.00001 0.00000 0.00001 -3.11938 D19 0.02051 0.00000 0.00001 0.00000 0.00001 0.02052 D20 -0.84133 -0.00000 -0.00002 -0.00000 -0.00002 -0.84135 D21 -2.99574 -0.00000 -0.00002 -0.00000 -0.00002 -2.99576 D22 1.21457 -0.00000 -0.00002 -0.00000 -0.00003 1.21455 D23 2.27160 -0.00000 -0.00003 -0.00000 -0.00003 2.27157 D24 0.11719 -0.00000 -0.00003 -0.00000 -0.00003 0.11716 D25 -1.95568 -0.00000 -0.00003 -0.00000 -0.00003 -1.95571 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 0.00000 -0.00000 0.00000 0.00000 -3.13477 D30 1.17823 0.00000 -0.00000 -0.00000 -0.00000 1.17823 D31 -1.30601 0.00000 0.00000 -0.00000 0.00000 -1.30601 D32 -2.61179 0.00000 0.00000 -0.00000 0.00000 -2.61179 D33 -2.99333 -0.00000 -0.00000 -0.00000 -0.00000 -2.99333 D34 0.80561 -0.00000 0.00000 -0.00000 0.00000 0.80562 D35 -0.50017 0.00000 0.00000 -0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00000 -0.00000 -0.89629 D37 2.90266 -0.00000 0.00000 -0.00000 0.00000 2.90266 D38 1.59688 0.00000 0.00000 -0.00000 0.00000 1.59688 D39 -0.03236 0.00000 -0.00000 0.00000 -0.00000 -0.03236 D40 -2.58343 -0.00000 -0.00000 -0.00000 -0.00000 -2.58343 D41 2.44212 0.00000 -0.00001 0.00000 -0.00001 2.44212 D42 -0.10895 -0.00000 -0.00001 -0.00000 -0.00001 -0.10896 D43 0.08145 -0.00000 0.00000 -0.00000 0.00000 0.08146 D44 2.67880 -0.00000 0.00000 -0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 -0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 -0.00000 -0.00000 -0.00000 -0.00000 0.19696 D47 -2.87262 0.00000 0.00001 -0.00000 0.00001 -2.87261 D48 0.28529 0.00000 0.00001 -0.00000 0.00001 0.28530 D49 -0.25158 0.00000 0.00001 -0.00000 0.00001 -0.25156 D50 2.90633 0.00000 0.00001 -0.00000 0.00001 2.90634 D51 2.31317 0.00000 0.00001 -0.00000 0.00001 2.31318 D52 -0.81210 0.00000 0.00001 -0.00000 0.00001 -0.81209 D53 0.01600 -0.00000 -0.00002 0.00000 -0.00002 0.01599 D54 3.06221 0.00000 -0.00001 0.00000 -0.00001 3.06220 D55 -2.55515 -0.00000 -0.00002 -0.00000 -0.00002 -2.55517 D56 0.49105 -0.00000 -0.00001 0.00000 -0.00001 0.49104 D57 1.16967 -0.00000 -0.00002 0.00000 -0.00002 1.16965 D58 -2.06731 -0.00000 -0.00002 0.00000 -0.00001 -2.06733 D59 -0.23755 -0.00000 -0.00001 0.00000 -0.00001 -0.23755 D60 -2.57424 0.00000 -0.00000 0.00000 -0.00000 -2.57425 D61 2.28079 0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 0.00000 -0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 0.00000 -0.00000 3.12858 D64 -0.20734 0.00000 -0.00000 0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 -0.00000 -0.00000 -2.85083 D68 0.45757 -0.00000 -0.00001 -0.00000 -0.00001 0.45756 D69 0.48155 -0.00000 -0.00000 -0.00000 -0.00001 0.48154 D70 -2.49324 -0.00000 -0.00001 -0.00000 -0.00001 -2.49325 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00001 0.00000 0.00001 2.71495 D73 2.79691 0.00000 0.00001 0.00000 0.00001 2.79692 D74 -0.24644 0.00000 0.00001 -0.00000 0.00001 -0.24644 D75 -0.04919 -0.00000 -0.00001 0.00000 -0.00001 -0.04919 D76 3.07539 -0.00000 -0.00001 0.00000 -0.00000 3.07538 D77 1.28783 -0.00000 -0.00000 -0.00000 -0.00000 1.28783 D78 -1.87078 0.00000 -0.00000 -0.00000 -0.00000 -1.87078 D79 -2.66726 -0.00000 -0.00001 -0.00000 -0.00001 -2.66727 D80 0.45731 -0.00000 -0.00001 -0.00000 -0.00001 0.45731 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 -0.00000 0.00000 -0.00000 0.00940 D85 -2.95246 -0.00000 -0.00000 -0.00000 -0.00000 -2.95246 D86 0.18976 -0.00000 -0.00000 -0.00000 -0.00000 0.18976 D87 0.19969 -0.00000 -0.00000 0.00000 -0.00000 0.19969 D88 -2.94128 -0.00000 -0.00000 -0.00000 -0.00000 -2.94128 D89 -3.13196 -0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 -0.00000 -0.00000 0.02183 D91 0.00902 0.00000 -0.00000 0.00000 0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 0.00000 -0.00000 -3.12039 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13396 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 0.00000 0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.727147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730804 5.239319 7.315607 2 9 0 -1.079519 8.016973 3.887100 3 9 0 3.945402 9.708241 4.072993 4 8 0 3.113676 5.632042 4.849710 5 1 0 3.280768 5.418308 3.910061 6 7 0 5.201837 7.490047 0.926816 7 7 0 4.345822 6.050958 2.432724 8 7 0 4.955717 7.084433 3.061154 9 7 0 2.068319 7.504059 8.474336 10 7 0 -0.544662 9.412635 15.371745 11 6 0 4.517556 6.343124 1.156030 12 6 0 5.455036 7.929694 2.148927 13 6 0 4.961418 7.152164 4.512501 14 6 0 3.563671 6.915115 5.054700 15 6 0 2.451249 8.030363 4.957250 16 6 0 1.093617 7.559634 4.619569 17 6 0 0.155037 8.435485 4.211396 18 6 0 0.398019 9.853902 4.350952 19 6 0 1.687870 10.265460 4.332408 20 6 0 2.694988 9.394188 4.474907 21 6 0 3.121730 7.536348 6.307898 22 6 0 2.340408 6.870451 7.370297 23 6 0 1.069807 5.464136 8.881117 24 6 0 1.347519 6.719542 9.346849 25 6 0 0.942853 7.281669 10.650170 26 6 0 0.410092 6.470427 11.660034 27 6 0 0.023795 7.013315 12.874787 28 6 0 0.172653 8.387156 13.098265 29 6 0 0.710433 9.207538 12.100520 30 6 0 1.091116 8.653323 10.888505 31 6 0 -0.223947 8.954231 14.355603 32 1 0 4.136222 5.705670 0.371704 33 1 0 5.982351 8.833426 2.414697 34 1 0 0.856504 6.508456 4.717735 35 1 0 -0.441707 10.492485 4.620425 36 1 0 3.768347 8.308197 6.712429 37 1 0 0.512347 4.671925 9.358878 38 1 0 0.303125 5.402215 11.508115 39 1 0 -0.386398 6.377947 13.651268 40 1 0 0.826389 10.271016 12.275784 41 1 0 1.507933 9.282455 10.111327 42 1 0 5.362871 8.117197 4.807496 43 1 0 5.603932 6.360728 4.906211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231437 0.000000 3 F 5.948971 5.305165 0.000000 4 O 2.854333 4.919085 4.232074 0.000000 5 H 3.745954 5.075992 4.344170 0.978030 0.000000 6 N 7.611209 6.963933 4.049376 4.816814 4.108815 7 N 5.598180 5.951030 4.028218 2.745085 1.927981 8 N 5.648441 6.162458 2.988130 2.949828 2.510392 9 N 2.566246 5.587012 5.268176 4.211310 5.162655 10 N 9.353912 11.581495 12.161820 11.763909 12.726303 11 C 6.850166 6.448857 4.489994 4.014946 3.157470 12 C 6.913943 6.762342 3.023947 4.249164 3.759800 13 C 4.685429 6.134488 2.785495 2.416325 2.488729 14 C 3.358481 4.912901 2.985133 1.375061 1.905430 15 C 3.724355 3.689407 2.414472 2.490445 2.933862 16 C 3.613654 2.338417 3.612192 2.801644 3.142023 17 C 4.725955 1.343298 4.000741 4.125564 4.354809 18 C 5.644455 2.402621 3.561236 5.044566 5.308401 19 C 5.844948 3.593388 2.339710 4.875355 5.119628 20 C 5.124663 4.060682 1.350444 3.803882 4.058302 21 C 2.868188 4.872551 3.223407 2.398491 3.203281 22 C 1.742183 5.014286 4.636946 2.912895 3.868621 23 C 1.714141 6.006395 7.028479 4.523034 5.440758 24 C 2.542423 6.114139 6.595064 4.952396 5.915178 25 C 3.988906 7.097167 7.626454 6.409296 7.373400 26 C 4.704673 8.064071 8.974689 7.375145 8.331255 27 C 6.079920 9.110606 10.005659 8.709601 9.670483 28 C 6.765785 9.303253 9.870888 9.180355 10.143842 29 C 6.299469 8.490091 8.669309 8.434097 9.383416 30 C 4.982994 7.357736 7.463981 7.048825 7.997411 31 C 8.196534 10.545141 11.121334 10.608425 11.571306 32 H 7.363512 6.701052 5.454954 4.593861 3.651622 33 H 7.417020 7.259792 2.768467 4.940389 4.604096 34 H 3.020604 2.591093 4.493952 2.424942 2.778096 35 H 6.291229 2.659460 4.490149 6.026376 6.333144 36 H 3.732750 5.618639 2.993007 3.325676 4.054930 37 H 2.445716 6.607854 8.067894 5.293518 6.157179 38 H 4.431921 8.174872 9.332153 7.230933 8.160702 39 H 6.776401 9.925008 11.027180 9.501280 10.452757 40 H 7.123152 8.892874 8.793790 9.049770 9.977879 41 H 4.920638 6.858379 6.525644 6.602162 7.518662 42 H 5.269224 6.508576 2.253915 3.352112 3.524847 43 H 4.697219 6.960622 3.827638 2.595294 2.697695 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172160 6.618127 6.149447 0.000000 10 N 15.664437 14.235026 13.683032 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804111 15.399173 12 C 1.323237 2.200124 1.340129 7.187616 14.595836 13 C 3.609586 2.432506 1.452938 4.918332 12.383450 14 C 4.478120 2.869370 2.437352 3.778471 11.382330 15 C 4.909387 3.725679 3.280598 3.576804 10.924645 16 C 5.524377 4.199432 4.191693 3.976476 11.032990 17 C 6.095286 5.139292 5.118098 4.764542 11.224874 18 C 6.355248 5.807506 5.486907 5.031298 11.069835 19 C 5.625739 5.332498 4.734326 4.992559 11.295064 20 C 4.743311 4.251230 3.527685 4.467744 11.368235 21 C 5.769318 4.326864 3.756205 2.409185 9.955713 22 C 7.077438 5.391927 5.045229 1.301689 8.877472 23 C 9.189608 7.256611 7.183149 2.307332 7.766943 24 C 9.292277 7.565841 7.256873 1.377061 6.865309 25 C 10.617249 8.978934 8.586916 2.459752 5.389527 26 C 11.798407 10.040377 9.745791 3.737215 4.831661 27 C 13.030480 11.342078 10.983456 4.876974 3.509228 28 C 13.200063 11.688752 11.194569 5.074852 2.595161 29 C 12.164462 10.800293 10.209806 4.230236 3.509736 30 C 10.839119 9.426858 8.869272 2.846743 4.832367 31 C 14.557311 13.094534 12.565414 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553542 16.144767 33 H 2.151200 3.228108 2.128582 7.335264 14.519728 34 H 5.849488 4.195941 4.458650 4.070844 11.131282 35 H 7.382883 6.887207 6.571022 5.484847 10.805904 36 H 6.016443 4.872831 4.029796 2.577024 9.736816 37 H 10.051507 8.035475 8.076203 3.350290 7.729565 38 H 11.845688 9.956254 9.789159 4.091146 5.632925 39 H 13.941909 12.180170 11.882248 5.839039 3.492051 40 H 12.477076 11.273026 10.588440 4.863069 3.493075 41 H 10.060462 8.800973 8.150058 2.481222 5.648194 42 H 3.934327 3.308062 2.069320 4.967467 12.172940 43 H 4.156036 2.792299 2.085226 5.151629 12.515860 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054220 3.612499 1.517850 0.000000 15 C 4.643886 4.113338 2.696291 1.578214 0.000000 16 C 5.019896 5.026230 3.890678 2.589577 1.476068 17 C 5.722308 5.709605 4.983861 3.826418 2.448063 18 C 6.285194 5.841653 5.305666 4.376423 2.812231 19 C 5.786296 4.941147 4.521190 3.907064 2.443119 20 C 4.862684 3.895227 3.188227 2.690088 1.466997 21 C 5.469356 4.784984 2.599134 1.466884 1.586772 22 C 6.605692 6.171354 3.887936 2.619228 2.679641 23 C 8.505091 8.404260 6.089242 4.792303 4.887804 24 C 8.790924 8.375336 6.051309 4.834472 4.712223 25 C 10.188133 9.646287 7.337343 6.189695 5.936761 26 C 11.279254 10.864717 8.500973 7.333024 7.178233 27 C 12.568704 12.057454 9.712220 8.584528 8.343519 28 C 12.871411 12.165560 9.908219 8.852392 8.461407 29 C 11.936537 11.098574 8.937195 7.939757 7.445971 30 C 10.573485 9.795288 7.608294 6.570250 6.117011 31 C 14.266340 13.501980 11.270408 10.247480 9.815255 32 H 1.080245 3.137527 4.463126 4.870423 5.410228 33 H 3.151424 1.079549 2.875714 4.061964 4.424723 34 H 5.110419 5.455748 4.160144 2.758200 2.217381 35 H 7.335769 6.888234 6.353199 5.387877 3.813749 36 H 5.941077 4.879932 2.756721 2.175003 2.211921 37 H 9.280157 9.328806 7.030873 5.733099 5.866240 38 H 11.216614 10.978376 8.584907 7.386921 7.378037 39 H 13.423150 12.993618 10.616760 9.475894 9.293474 40 H 12.357264 11.378023 9.332430 8.420145 7.824425 41 H 9.894182 8.989405 6.914589 5.949776 5.387215 42 H 4.146697 2.666766 1.086037 2.177896 2.916764 43 H 3.904406 3.175916 1.092796 2.119448 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785155 2.390194 1.354045 0.000000 20 C 2.439447 2.727618 2.345797 1.339294 0.000000 21 C 2.638984 3.742330 4.076677 3.661498 2.644529 22 C 3.097735 4.147750 4.668007 4.602245 3.857234 23 C 4.748944 5.609992 6.343795 6.642700 6.123823 24 C 4.808055 5.544308 5.973671 6.150934 5.718848 25 C 6.038885 6.588608 6.825934 7.026534 6.757706 26 C 7.156935 7.707705 8.054236 8.350395 8.086728 27 C 8.342158 8.780326 8.992482 9.290739 9.130269 28 C 8.568620 8.887017 8.872294 9.091983 9.040939 29 C 7.669879 7.946245 7.782750 7.900515 7.881832 30 C 6.363625 6.745923 6.682917 6.777722 6.652483 31 C 9.923267 10.164529 10.064258 10.287799 10.312221 32 H 5.544275 6.168060 6.856851 6.517154 5.702508 33 H 5.512144 6.110980 5.997935 4.916392 3.919908 34 H 1.082051 2.112315 3.396578 3.867134 3.430224 35 H 3.310412 2.180517 1.088827 2.160923 3.326602 36 H 3.477728 4.396292 4.396008 3.718033 2.708871 37 H 5.580124 6.386597 7.207307 7.611497 7.135605 38 H 7.261639 7.903465 8.429205 8.778351 8.433438 39 H 9.228131 9.676662 9.959591 10.308079 10.138947 40 H 8.126538 8.297845 7.947355 7.989956 8.069335 41 H 5.770544 6.112027 5.894097 5.864689 5.761147 42 H 4.309608 5.251493 5.279614 4.283267 2.976394 43 H 4.675733 5.871783 6.293815 5.559831 4.224909 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493204 5.522119 4.950430 3.765462 2.422087 30 C 5.133516 4.137288 3.768418 2.486354 1.400079 31 C 8.830034 7.727390 6.620012 5.705344 4.229554 32 H 6.294360 7.318604 9.048279 9.452938 10.877878 33 H 5.002257 6.455617 8.792030 8.602611 9.778932 34 H 2.952360 3.060897 4.297656 4.659865 5.983234 35 H 4.927919 5.331142 6.761838 6.306782 6.970234 36 H 1.085131 2.130473 4.480403 3.914640 4.954087 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288189 4.840225 2.737290 2.738098 2.162792 39 H 8.220337 6.865029 5.070495 4.653082 3.404440 40 H 6.954327 6.157913 5.889746 4.632839 3.404759 41 H 4.485455 3.744866 4.035459 2.679306 2.147746 42 H 2.758859 4.154228 6.485639 6.219503 7.373703 43 H 3.083526 4.120937 6.096068 6.161580 7.454317 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399188 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453843 1.435188 2.454105 3.720310 32 H 11.911981 13.226832 13.596529 12.710792 11.338626 33 H 11.050343 12.175002 12.169239 11.033959 9.785808 34 H 6.956741 8.214973 8.615709 7.862053 6.537117 35 H 8.152214 8.969716 8.756918 7.676610 6.709761 36 H 6.255723 7.326189 7.328994 6.260286 4.972554 37 H 2.922394 4.252342 5.282173 5.303548 4.304215 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613892 9.736810 9.785095 8.719072 7.450771 43 H 8.520688 9.749974 10.035683 9.154711 7.836411 31 32 33 34 35 31 C 0.000000 32 H 15.003788 0.000000 33 H 13.458008 4.167118 0.000000 34 H 10.001884 5.503545 6.081429 0.000000 35 H 9.858364 7.869095 6.991869 4.191336 0.000000 36 H 8.647189 6.863911 4.862940 3.961906 5.183835 37 H 6.621747 9.745275 9.770398 5.003148 7.565848 38 H 4.582882 11.781527 11.256868 6.902120 8.596854 39 H 2.675765 14.044674 13.147276 9.020523 9.924142 40 H 2.676336 13.172111 11.220145 8.442859 7.762837 41 H 4.595761 10.703343 8.914043 6.100021 5.951073 42 H 11.094120 5.195804 2.573369 4.785755 6.274560 43 H 11.400940 4.810928 3.530592 4.753464 7.328222 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591745 2.279544 0.000000 39 H 8.314761 4.705621 2.453690 0.000000 40 H 6.592321 6.321138 4.956646 4.303347 0.000000 41 H 4.196565 4.776438 4.296375 4.955385 2.475203 42 H 2.491537 7.490832 8.824424 10.690715 8.999663 43 H 3.228688 6.971552 8.520707 10.600017 9.613837 41 42 43 41 H 0.000000 42 H 6.659504 0.000000 43 H 7.239263 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259633 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9809437765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9467926787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000008 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3267 1781. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3418 2681. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001318 -0.000000302 -0.000000094 2 9 -0.000000234 -0.000001630 0.000000097 3 9 -0.000001109 0.000001127 -0.000000026 4 8 0.000001062 0.000000661 -0.000000107 5 1 0.000001166 0.000000772 -0.000000145 6 7 0.000000105 0.000001901 0.000000058 7 7 0.000000520 0.000001460 -0.000000177 8 7 0.000000267 0.000001819 -0.000000055 9 7 0.000000002 -0.000000117 0.000000014 10 7 -0.000000861 -0.000001995 0.000000000 11 6 0.000000597 0.000001628 -0.000000111 12 6 -0.000000156 0.000002086 -0.000000156 13 6 0.000000136 0.000001671 0.000000050 14 6 0.000000281 0.000000849 -0.000000093 15 6 -0.000000071 0.000000180 0.000000173 16 6 -0.000000095 -0.000000480 -0.000000031 17 6 -0.000000590 -0.000001027 -0.000000011 18 6 -0.000001117 -0.000000590 0.000000160 19 6 -0.000001718 -0.000000454 0.000000165 20 6 -0.000001183 0.000000671 0.000000072 21 6 0.000000040 0.000000579 -0.000000053 22 6 0.000000413 0.000000098 -0.000000067 23 6 0.000001253 -0.000000676 -0.000000067 24 6 0.000000483 -0.000000599 -0.000000004 25 6 0.000000231 -0.000000867 -0.000000001 26 6 0.000000726 -0.000001194 -0.000000100 27 6 0.000000402 -0.000001707 -0.000000048 28 6 -0.000000308 -0.000001497 -0.000000094 29 6 -0.000000754 -0.000000954 -0.000000068 30 6 -0.000000531 -0.000000875 0.000000037 31 6 -0.000000795 -0.000001492 0.000000582 32 1 0.000000933 0.000001445 -0.000000111 33 1 -0.000000714 0.000002299 0.000000020 34 1 0.000000569 -0.000000657 -0.000000054 35 1 -0.000001623 -0.000001370 0.000000260 36 1 -0.000000395 0.000000898 0.000000023 37 1 0.000001674 -0.000001040 -0.000000128 38 1 0.000001288 -0.000001252 -0.000000065 39 1 0.000000763 -0.000001763 0.000000016 40 1 -0.000001432 -0.000000986 0.000000179 41 1 -0.000000910 -0.000000526 0.000000110 42 1 -0.000000314 0.000001898 -0.000000027 43 1 0.000000680 0.000002007 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002299 RMS 0.000000878 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 0.000000083 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 23 46 DE= -1.55D-11 DEPred=-4.73D-11 R= 3.27D-01 Trust test= 3.27D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00223 0.00362 0.00855 0.01064 Eigenvalues --- 0.01204 0.01453 0.01527 0.01567 0.01793 Eigenvalues --- 0.01856 0.01886 0.01980 0.02031 0.02093 Eigenvalues --- 0.02102 0.02135 0.02151 0.02157 0.02186 Eigenvalues --- 0.02196 0.02212 0.02223 0.02250 0.02363 Eigenvalues --- 0.02437 0.02483 0.02495 0.02552 0.02617 Eigenvalues --- 0.02802 0.03489 0.04253 0.05180 0.05356 Eigenvalues --- 0.05572 0.05816 0.06591 0.06827 0.07320 Eigenvalues --- 0.07549 0.08201 0.09085 0.10033 0.12245 Eigenvalues --- 0.13106 0.14670 0.15775 0.15885 0.15963 Eigenvalues --- 0.15991 0.16000 0.16005 0.16011 0.16106 Eigenvalues --- 0.16621 0.17564 0.18005 0.20286 0.21152 Eigenvalues --- 0.22000 0.22222 0.22771 0.22930 0.23861 Eigenvalues --- 0.24055 0.24251 0.24512 0.24699 0.24976 Eigenvalues --- 0.25004 0.25187 0.25945 0.26490 0.27157 Eigenvalues --- 0.28567 0.29794 0.30651 0.30959 0.31721 Eigenvalues --- 0.32339 0.33288 0.34298 0.34822 0.34987 Eigenvalues --- 0.35046 0.35169 0.35214 0.35355 0.35391 Eigenvalues --- 0.35424 0.35473 0.35648 0.35693 0.35784 Eigenvalues --- 0.35956 0.35978 0.36416 0.40027 0.40249 Eigenvalues --- 0.41980 0.42557 0.43806 0.45805 0.46431 Eigenvalues --- 0.46656 0.47831 0.48423 0.48656 0.49720 Eigenvalues --- 0.50489 0.51084 0.51728 0.52343 0.53552 Eigenvalues --- 0.55003 0.56684 0.57550 0.58144 0.62815 Eigenvalues --- 0.64475 0.66480 1.28218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.32114259D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54779 0.45221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84821 0.00000 -0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 0.00000 -0.00000 0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 0.00000 2.50055 R9 2.55984 0.00000 -0.00000 0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 0.00000 2.49616 R11 2.53248 0.00000 -0.00000 0.00000 -0.00000 2.53248 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45984 0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 0.00000 -0.00000 0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 -0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 -0.00000 0.00000 -0.00000 2.98239 R22 2.77201 -0.00000 0.00000 -0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 -0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 -0.00000 0.00000 2.77222 R25 2.99856 -0.00000 -0.00000 0.00000 -0.00000 2.99856 R26 2.54563 0.00000 -0.00000 0.00000 -0.00000 2.54563 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 -0.00000 0.00000 2.73222 R29 2.55877 -0.00000 -0.00000 0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 -0.00000 0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 0.00000 2.04894 R41 2.64531 0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55426 0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 -0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 0.00000 0.00000 -0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 0.00000 -0.00000 0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 -0.00000 0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 -0.00000 0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 -0.00000 0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 -0.00000 0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 -0.00000 0.00000 0.00000 1.90534 A21 1.97560 -0.00000 -0.00000 -0.00000 -0.00000 1.97560 A22 2.00370 -0.00000 0.00000 -0.00000 0.00000 2.00370 A23 2.00859 0.00000 -0.00000 0.00000 0.00000 2.00859 A24 2.11375 0.00000 0.00000 -0.00000 0.00000 2.11375 A25 2.11353 0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 0.00000 -0.00000 0.00000 2.02314 A27 2.16536 0.00000 -0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09765 0.00000 0.00000 -0.00000 0.00000 2.09765 A32 2.08358 -0.00000 -0.00000 0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A35 2.07534 0.00000 0.00000 -0.00000 0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A37 2.04536 -0.00000 -0.00000 0.00000 -0.00000 2.04536 A38 2.05969 -0.00000 0.00000 -0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 -0.00000 0.00000 2.16492 A40 2.11430 0.00000 0.00000 -0.00000 0.00000 2.11430 A41 2.05770 0.00000 0.00000 -0.00000 0.00000 2.05771 A42 2.10985 0.00000 0.00000 -0.00000 0.00000 2.10985 A43 2.11161 -0.00000 -0.00000 0.00000 -0.00000 2.11161 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02662 0.00000 0.00000 0.00000 0.00000 2.02662 A46 2.12818 -0.00000 0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 0.00000 0.00000 -0.00000 0.00000 1.92587 A48 1.94729 0.00000 0.00000 0.00000 0.00000 1.94730 A49 1.99239 -0.00000 -0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 -0.00000 0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 -0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 0.00000 -0.00000 0.00000 0.00000 2.07714 A61 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 -0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 -0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13183 -0.00000 -0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 0.00000 -0.00000 -0.00000 3.12311 D5 -0.84887 -0.00000 -0.00001 -0.00000 -0.00001 -0.84888 D6 1.67851 0.00000 -0.00001 -0.00000 -0.00001 1.67850 D7 2.90044 -0.00000 -0.00001 -0.00000 -0.00001 2.90043 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13288 -0.00000 -0.00000 0.00000 0.00000 -3.13288 D12 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00000 0.00000 3.11767 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 -0.00000 0.00000 3.13579 D18 -3.11938 -0.00000 -0.00000 -0.00000 -0.00000 -3.11939 D19 0.02052 0.00000 -0.00000 -0.00000 -0.00000 0.02051 D20 -0.84135 0.00000 0.00001 0.00000 0.00001 -0.84134 D21 -2.99576 0.00000 0.00001 0.00000 0.00001 -2.99575 D22 1.21455 0.00000 0.00001 0.00000 0.00001 1.21456 D23 2.27157 0.00000 0.00002 0.00000 0.00002 2.27159 D24 0.11716 0.00000 0.00002 0.00000 0.00002 0.11718 D25 -1.95571 0.00000 0.00002 0.00000 0.00002 -1.95570 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 -0.00000 0.00000 0.00000 -3.13477 D30 1.17823 0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30601 -0.00000 -0.00000 0.00000 0.00000 -1.30601 D32 -2.61179 -0.00000 -0.00000 0.00000 0.00000 -2.61179 D33 -2.99333 0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80562 0.00000 -0.00000 0.00000 -0.00000 0.80562 D35 -0.50016 0.00000 -0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90266 0.00000 -0.00000 0.00000 -0.00000 2.90266 D38 1.59688 -0.00000 -0.00000 0.00000 -0.00000 1.59688 D39 -0.03236 0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58343 0.00000 0.00000 0.00000 0.00000 -2.58343 D41 2.44212 0.00000 0.00000 0.00000 0.00000 2.44212 D42 -0.10896 0.00000 0.00000 -0.00000 0.00000 -0.10895 D43 0.08146 0.00000 -0.00000 -0.00000 -0.00000 0.08145 D44 2.67880 0.00000 -0.00000 0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87261 -0.00000 -0.00000 0.00000 -0.00000 -2.87262 D48 0.28530 -0.00000 -0.00000 0.00000 -0.00000 0.28529 D49 -0.25156 -0.00000 -0.00000 0.00000 -0.00000 -0.25157 D50 2.90634 -0.00000 -0.00000 0.00000 -0.00000 2.90634 D51 2.31318 -0.00000 -0.00001 0.00000 -0.00000 2.31318 D52 -0.81209 -0.00000 -0.00000 0.00000 -0.00000 -0.81210 D53 0.01599 0.00000 0.00001 -0.00000 0.00000 0.01599 D54 3.06220 -0.00000 0.00001 -0.00000 0.00000 3.06220 D55 -2.55517 0.00000 0.00001 -0.00000 0.00000 -2.55517 D56 0.49104 0.00000 0.00001 -0.00000 0.00000 0.49105 D57 1.16965 0.00000 0.00001 -0.00000 0.00001 1.16965 D58 -2.06733 0.00000 0.00001 -0.00000 0.00000 -2.06732 D59 -0.23755 0.00000 0.00000 -0.00000 0.00000 -0.23755 D60 -2.57425 0.00000 0.00000 0.00000 0.00000 -2.57425 D61 2.28078 -0.00000 0.00000 -0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 0.00000 0.00000 -0.05591 D63 3.12858 0.00000 0.00000 -0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 -0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 -0.00000 -0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 0.00000 -0.00000 0.00000 -2.85083 D68 0.45756 0.00000 0.00000 -0.00000 0.00000 0.45756 D69 0.48154 0.00000 0.00000 -0.00000 0.00000 0.48154 D70 -2.49325 0.00000 0.00000 -0.00000 0.00000 -2.49325 D71 -0.24881 -0.00000 -0.00000 0.00000 -0.00000 -0.24881 D72 2.71495 -0.00000 -0.00000 0.00000 -0.00000 2.71495 D73 2.79692 -0.00000 -0.00001 0.00000 -0.00000 2.79692 D74 -0.24644 -0.00000 -0.00000 0.00000 -0.00000 -0.24644 D75 -0.04919 0.00000 0.00000 0.00001 0.00001 -0.04918 D76 3.07538 0.00000 0.00000 0.00001 0.00001 3.07540 D77 1.28783 0.00000 0.00000 0.00001 0.00001 1.28784 D78 -1.87078 0.00000 0.00000 0.00001 0.00001 -1.87077 D79 -2.66727 0.00000 0.00000 0.00001 0.00001 -2.66726 D80 0.45731 0.00000 0.00000 0.00001 0.00001 0.45732 D81 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D83 -3.12206 -0.00000 -0.00000 0.00000 0.00000 -3.12206 D84 0.00940 -0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95246 0.00000 0.00000 0.00001 0.00001 -2.95245 D86 0.18976 0.00000 0.00000 0.00001 0.00001 0.18977 D87 0.19969 0.00000 0.00000 0.00001 0.00001 0.19969 D88 -2.94128 0.00000 0.00000 0.00001 0.00001 -2.94127 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02183 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00902 0.00000 -0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D99 3.12477 0.00000 0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D105 0.00339 -0.00000 -0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 -0.00000 0.00000 0.00000 0.00147 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 0.000016 0.000004 NO Predicted change in Energy=-2.882855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730822 5.239311 7.315613 2 9 0 -1.079522 8.016985 3.887128 3 9 0 3.945405 9.708235 4.072985 4 8 0 3.113673 5.632040 4.849706 5 1 0 3.280757 5.418310 3.910055 6 7 0 5.201844 7.490045 0.926810 7 7 0 4.345800 6.050968 2.432715 8 7 0 4.955713 7.084431 3.061148 9 7 0 2.068323 7.504057 8.474336 10 7 0 -0.544689 9.412643 15.371731 11 6 0 4.517541 6.343134 1.156021 12 6 0 5.455050 7.929684 2.148923 13 6 0 4.961418 7.152158 4.512495 14 6 0 3.563672 6.915111 5.054697 15 6 0 2.451253 8.030363 4.957254 16 6 0 1.093618 7.559638 4.619581 17 6 0 0.155037 8.435492 4.211416 18 6 0 0.398025 9.853908 4.350974 19 6 0 1.687876 10.265462 4.332421 20 6 0 2.694993 9.394187 4.474910 21 6 0 3.121738 7.536344 6.307898 22 6 0 2.340417 6.870447 7.370298 23 6 0 1.069822 5.464130 8.881122 24 6 0 1.347526 6.719539 9.346850 25 6 0 0.942855 7.281668 10.650168 26 6 0 0.410105 6.470425 11.660037 27 6 0 0.023801 7.013315 12.874787 28 6 0 0.172640 8.387159 13.098256 29 6 0 0.710410 9.207542 12.100506 30 6 0 1.091100 8.653325 10.888495 31 6 0 -0.223967 8.954237 14.355591 32 1 0 4.136196 5.705688 0.371694 33 1 0 5.982382 8.833406 2.414695 34 1 0 0.856502 6.508460 4.717746 35 1 0 -0.441697 10.492493 4.620456 36 1 0 3.768359 8.308190 6.712429 37 1 0 0.512366 4.671917 9.358885 38 1 0 0.303152 5.402211 11.508125 39 1 0 -0.386383 6.377946 13.651272 40 1 0 0.826352 10.271023 12.275764 41 1 0 1.507909 9.282458 10.111313 42 1 0 5.362875 8.117189 4.807491 43 1 0 5.603931 6.360719 4.906202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231445 0.000000 3 F 5.948975 5.305164 0.000000 4 O 2.854332 4.919086 4.232073 0.000000 5 H 3.745954 5.075990 4.344164 0.978030 0.000000 6 N 7.611215 6.963958 4.049373 4.816819 4.108821 7 N 5.598178 5.951022 4.028201 2.745084 1.927980 8 N 5.648440 6.162464 2.988125 2.949829 2.510394 9 N 2.566246 5.586994 5.268180 4.211311 5.162654 10 N 9.353912 11.581451 12.161824 11.763910 12.726301 11 C 6.850168 6.448863 4.489980 4.014948 3.157473 12 C 6.913948 6.762367 3.023952 4.249170 3.759805 13 C 4.685425 6.134490 2.785496 2.416325 2.488731 14 C 3.358480 4.912901 2.985133 1.375061 1.905429 15 C 3.724359 3.689407 2.414473 2.490445 2.933858 16 C 3.613660 2.338417 3.612191 2.801645 3.142020 17 C 4.725962 1.343298 4.000740 4.125565 4.354805 18 C 5.644461 2.402621 3.561236 5.044566 5.308398 19 C 5.844953 3.593387 2.339710 4.875354 5.119623 20 C 5.124667 4.060682 1.350444 3.803881 4.058298 21 C 2.868187 4.872549 3.223411 2.398491 3.203281 22 C 1.742183 5.014281 4.636950 2.912896 3.868621 23 C 1.714141 6.006391 7.028484 4.523034 5.440757 24 C 2.542423 6.114123 6.595069 4.952396 5.915177 25 C 3.988905 7.097141 7.626458 6.409296 7.373399 26 C 4.704673 8.064053 8.974693 7.375146 8.331255 27 C 6.079920 9.110581 10.005663 8.709601 9.670482 28 C 6.765784 9.303216 9.870892 9.180356 10.143840 29 C 6.299468 8.490046 8.669313 8.434097 9.383414 30 C 4.982993 7.357695 7.463985 7.048825 7.997409 31 C 8.196534 10.545101 11.121338 10.608425 11.571305 32 H 7.363515 6.701051 5.454937 4.593862 3.651624 33 H 7.417027 7.259827 2.768488 4.940396 4.604102 34 H 3.020611 2.591093 4.493951 2.424943 2.778094 35 H 6.291234 2.659461 4.490150 6.026376 6.333140 36 H 3.732748 5.618637 2.993015 3.325677 4.054930 37 H 2.445716 6.607852 8.067899 5.293517 6.157178 38 H 4.431922 8.174865 9.332157 7.230933 8.160702 39 H 6.776401 9.924988 11.027184 9.501280 10.452757 40 H 7.123152 8.892821 8.793794 9.049770 9.977876 41 H 4.920637 6.858331 6.525648 6.602161 7.518659 42 H 5.269219 6.508578 2.253919 3.352112 3.524848 43 H 4.697212 6.960623 3.827640 2.595293 2.697699 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172165 6.618122 6.149448 0.000000 10 N 15.664442 14.235022 13.683035 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804110 15.399171 12 C 1.323237 2.200124 1.340129 7.187623 14.595845 13 C 3.609586 2.432507 1.452938 4.918334 12.383457 14 C 4.478125 2.869366 2.437353 3.778472 11.382332 15 C 4.909396 3.725669 3.280599 3.576799 10.924637 16 C 5.524393 4.199423 4.191696 3.976465 11.032969 17 C 6.095307 5.139282 5.118102 4.764527 11.224841 18 C 6.355268 5.807495 5.486910 5.031283 11.069801 19 C 5.625753 5.332485 4.734327 4.992550 11.295044 20 C 4.743319 4.251216 3.527684 4.467741 11.368227 21 C 5.769323 4.326859 3.756205 2.409186 9.955714 22 C 7.077443 5.391923 5.045230 1.301689 8.877472 23 C 9.189614 7.256608 7.183148 2.307332 7.766943 24 C 9.292282 7.565837 7.256873 1.377061 6.865310 25 C 10.617254 8.978930 8.586918 2.459752 5.389527 26 C 11.798412 10.040374 9.745791 3.737215 4.831661 27 C 13.030485 11.342074 10.983457 4.876974 3.509228 28 C 13.200068 11.688747 11.194572 5.074852 2.595162 29 C 12.164467 10.800287 10.209809 4.230237 3.509736 30 C 10.839123 9.426852 8.869274 2.846744 4.832367 31 C 14.557316 13.094530 12.565418 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553539 16.144761 33 H 2.151200 3.228108 2.128582 7.335275 14.519743 34 H 5.849504 4.195934 4.458653 4.070834 11.131262 35 H 7.382904 6.887197 6.571025 5.484828 10.805859 36 H 6.016446 4.872826 4.029795 2.577027 9.736822 37 H 10.051513 8.035473 8.076203 3.350290 7.729564 38 H 11.845693 9.956252 9.789158 4.091144 5.632925 39 H 13.941914 12.180168 11.882249 5.839039 3.492052 40 H 12.477080 11.273021 10.588444 4.863071 3.493076 41 H 10.060467 8.800967 8.150062 2.481224 5.648195 42 H 3.934326 3.308061 2.069320 4.967469 12.172948 43 H 4.156032 2.792306 2.085226 5.151633 12.515872 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054220 3.612505 1.517849 0.000000 15 C 4.643884 4.113351 2.696290 1.578213 0.000000 16 C 5.019898 5.026248 3.890679 2.589577 1.476069 17 C 5.722310 5.709628 4.983863 3.826418 2.448063 18 C 6.285195 5.841675 5.305667 4.376423 2.812231 19 C 5.786292 4.941165 4.521190 3.907063 2.443119 20 C 4.862677 3.895241 3.188227 2.690088 1.466998 21 C 5.469356 4.784991 2.599133 1.466884 1.586772 22 C 6.605692 6.171360 3.887936 2.619228 2.679640 23 C 8.505092 8.404266 6.089241 4.792302 4.887805 24 C 8.790924 8.375342 6.051310 4.834473 4.712220 25 C 10.188132 9.646294 7.337346 6.189696 5.936756 26 C 11.279254 10.864723 8.500974 7.333024 7.178230 27 C 12.568704 12.057461 9.712222 8.584529 8.343514 28 C 12.871409 12.165568 9.908224 8.852393 8.461400 29 C 11.936534 11.098583 8.937202 7.939759 7.445961 30 C 10.573482 9.795297 7.608300 6.570251 6.117002 31 C 14.266338 13.501989 11.270415 10.247481 9.815248 32 H 1.080245 3.137527 4.463127 4.870422 5.410222 33 H 3.151424 1.079549 2.875713 4.061973 4.424743 34 H 5.110423 5.455765 4.160145 2.758201 2.217381 35 H 7.335770 6.888257 6.353199 5.387876 3.813749 36 H 5.941076 4.879936 2.756720 2.175003 2.211921 37 H 9.280160 9.328811 7.030871 5.733098 5.866241 38 H 11.216615 10.978380 8.584905 7.386920 7.378036 39 H 13.423150 12.993624 10.616761 9.475894 9.293471 40 H 12.357260 11.378033 9.332440 8.420147 7.824414 41 H 9.894178 8.989415 6.914598 5.949778 5.387204 42 H 4.146697 2.666766 1.086037 2.177896 2.916763 43 H 3.904409 3.175910 1.092796 2.119447 3.567869 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785154 2.390193 1.354045 0.000000 20 C 2.439447 2.727618 2.345798 1.339293 0.000000 21 C 2.638983 3.742328 4.076674 3.661496 2.644530 22 C 3.097731 4.147745 4.668002 4.602242 3.857235 23 C 4.748943 5.609989 6.343792 6.642699 6.123825 24 C 4.808047 5.544295 5.973658 6.150927 5.718846 25 C 6.038872 6.588588 6.825914 7.026522 6.757701 26 C 7.156927 7.707691 8.054222 8.350386 8.086726 27 C 8.342146 8.780307 8.992463 9.290727 9.130265 28 C 8.568601 8.886989 8.872265 9.091965 9.040932 29 C 7.669856 7.946210 7.782713 7.900493 7.881822 30 C 6.363603 6.745891 6.682883 6.777701 6.652474 31 C 9.923248 10.164499 10.064226 10.287779 10.312213 32 H 5.544272 6.168057 6.856845 6.517144 5.702497 33 H 5.512170 6.111013 5.997970 4.916425 3.919935 34 H 1.082051 2.112315 3.396578 3.867133 3.430224 35 H 3.310412 2.180517 1.088827 2.160923 3.326602 36 H 3.477727 4.396290 4.396005 3.718031 2.708873 37 H 5.580124 6.386596 7.207306 7.611498 7.135608 38 H 7.261637 7.903460 8.429200 8.778348 8.433438 39 H 9.228122 9.676647 9.959575 10.308070 10.138944 40 H 8.126512 8.297804 7.947311 7.989928 8.069324 41 H 5.770518 6.111988 5.894056 5.864663 5.761136 42 H 4.309609 5.251494 5.279615 4.283267 2.976395 43 H 4.675733 5.871784 6.293815 5.559831 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539505 1.475935 0.000000 26 C 6.093810 4.721014 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451847 6.309451 5.208959 4.270171 2.794366 29 C 6.493205 5.522120 4.950429 3.765462 2.422087 30 C 5.133518 4.137288 3.768417 2.486354 1.400079 31 C 8.830036 7.727391 6.620012 5.705345 4.229554 32 H 6.294358 7.318603 9.048280 9.452936 10.877875 33 H 5.002268 6.455627 8.792038 8.602621 9.778943 34 H 2.952359 3.060894 4.297654 4.659856 5.983221 35 H 4.927915 5.331135 6.761834 6.306766 6.970208 36 H 1.085131 2.130473 4.480403 3.914641 4.954090 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288188 4.840224 2.737291 2.738098 2.162792 39 H 8.220336 6.865029 5.070495 4.653082 3.404440 40 H 6.954329 6.157914 5.889745 4.632840 3.404759 41 H 4.485457 3.744867 4.035458 2.679306 2.147746 42 H 2.758858 4.154227 6.485637 6.219504 7.373706 43 H 3.083525 4.120937 6.096065 6.161582 7.454322 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911980 13.226829 13.596523 12.710784 11.338619 33 H 11.050352 12.175013 12.169252 11.033975 9.785824 34 H 6.956732 8.214961 8.615691 7.862031 6.537096 35 H 8.152195 8.969690 8.756879 7.676562 6.709718 36 H 6.255723 7.326191 7.328999 6.260293 4.972561 37 H 2.922394 4.252341 5.282172 5.303546 4.304213 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613892 9.736812 9.785101 8.719081 7.450779 43 H 8.520690 9.749979 10.035693 9.154724 7.836423 31 32 33 34 35 31 C 0.000000 32 H 15.003782 0.000000 33 H 13.458022 4.167118 0.000000 34 H 10.001865 5.503545 6.081452 0.000000 35 H 9.858321 7.869090 6.991905 4.191336 0.000000 36 H 8.647195 6.863908 4.862948 3.961905 5.183830 37 H 6.621747 9.745277 9.770406 5.003148 7.565847 38 H 4.582882 11.781529 11.256874 6.902117 8.596845 39 H 2.675765 14.044673 13.147285 9.020514 9.924121 40 H 2.676336 13.172101 11.220164 8.442833 7.762779 41 H 4.595761 10.703334 8.914061 6.099997 5.951022 42 H 11.094128 5.195803 2.573369 4.785755 6.274560 43 H 11.400952 4.810932 3.530582 4.753464 7.328221 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591743 2.279546 0.000000 39 H 8.314762 4.705621 2.453690 0.000000 40 H 6.592330 6.321136 4.956646 4.303347 0.000000 41 H 4.196576 4.776436 4.296375 4.955385 2.475203 42 H 2.491536 7.490829 8.824420 10.690715 8.999675 43 H 3.228688 6.971547 8.520703 10.600019 9.613854 41 42 43 41 H 0.000000 42 H 6.659515 0.000000 43 H 7.239277 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259638 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9811946098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9470435063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2660 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2070 702. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001310 -0.000000265 -0.000000120 2 9 -0.000000333 -0.000001657 0.000000055 3 9 -0.000001279 0.000001126 0.000000129 4 8 0.000001042 0.000000644 -0.000000137 5 1 0.000001171 0.000000771 -0.000000094 6 7 -0.000000090 0.000002068 -0.000000110 7 7 0.000000953 0.000001414 -0.000000077 8 7 0.000000246 0.000001731 -0.000000088 9 7 0.000000099 -0.000000155 -0.000000039 10 7 -0.000000888 -0.000001919 0.000000158 11 6 0.000000597 0.000001557 -0.000000058 12 6 -0.000000348 0.000002085 0.000000044 13 6 0.000000219 0.000001704 -0.000000156 14 6 0.000000347 0.000000848 -0.000000050 15 6 -0.000000415 0.000000319 -0.000000035 16 6 0.000000001 -0.000000451 0.000000033 17 6 -0.000000386 -0.000001033 0.000000105 18 6 -0.000001433 -0.000000912 0.000000100 19 6 -0.000001462 0.000000027 0.000000112 20 6 -0.000000894 0.000000263 0.000000142 21 6 0.000000047 0.000000562 0.000000004 22 6 0.000000379 0.000000113 -0.000000005 23 6 0.000001180 -0.000000734 -0.000000112 24 6 0.000000540 -0.000000547 -0.000000038 25 6 0.000000213 -0.000000872 0.000000007 26 6 0.000000666 -0.000001224 -0.000000021 27 6 0.000000388 -0.000001468 0.000000024 28 6 -0.000000340 -0.000001415 0.000000051 29 6 -0.000000824 -0.000001074 0.000000142 30 6 -0.000000522 -0.000000786 0.000000087 31 6 -0.000000639 -0.000001755 0.000000038 32 1 0.000000966 0.000001414 -0.000000128 33 1 -0.000000766 0.000002368 0.000000011 34 1 0.000000583 -0.000000571 -0.000000042 35 1 -0.000001642 -0.000001321 0.000000172 36 1 -0.000000394 0.000000877 0.000000007 37 1 0.000001655 -0.000001044 -0.000000125 38 1 0.000001266 -0.000001260 -0.000000085 39 1 0.000000764 -0.000001753 -0.000000038 40 1 -0.000001395 -0.000001032 0.000000160 41 1 -0.000000883 -0.000000532 0.000000100 42 1 -0.000000332 0.000001864 -0.000000015 43 1 0.000000636 0.000002023 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000050 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 23 47 DE= -1.55D-11 DEPred=-2.88D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00160 0.00290 0.00936 0.01068 Eigenvalues --- 0.01202 0.01467 0.01508 0.01577 0.01795 Eigenvalues --- 0.01854 0.01886 0.01975 0.02038 0.02094 Eigenvalues --- 0.02102 0.02151 0.02157 0.02180 0.02192 Eigenvalues --- 0.02199 0.02212 0.02225 0.02250 0.02362 Eigenvalues --- 0.02436 0.02477 0.02518 0.02553 0.02619 Eigenvalues --- 0.02770 0.03486 0.04606 0.05207 0.05380 Eigenvalues --- 0.05624 0.05838 0.06608 0.06941 0.07377 Eigenvalues --- 0.07675 0.08220 0.09059 0.10034 0.12230 Eigenvalues --- 0.13000 0.14695 0.15764 0.15896 0.15965 Eigenvalues --- 0.15992 0.16000 0.16005 0.16011 0.16104 Eigenvalues --- 0.16660 0.17626 0.17970 0.20262 0.21167 Eigenvalues --- 0.22007 0.22451 0.22729 0.22922 0.23859 Eigenvalues --- 0.24037 0.24245 0.24535 0.24708 0.24986 Eigenvalues --- 0.25004 0.25198 0.25954 0.26525 0.27021 Eigenvalues --- 0.28488 0.29860 0.30644 0.30998 0.31714 Eigenvalues --- 0.32328 0.33276 0.34351 0.34838 0.34984 Eigenvalues --- 0.35070 0.35179 0.35229 0.35361 0.35395 Eigenvalues --- 0.35427 0.35474 0.35646 0.35679 0.35781 Eigenvalues --- 0.35961 0.35977 0.36391 0.40229 0.40506 Eigenvalues --- 0.42000 0.42555 0.43568 0.45799 0.46413 Eigenvalues --- 0.46660 0.47834 0.48390 0.48738 0.49700 Eigenvalues --- 0.50594 0.50919 0.51812 0.52364 0.53533 Eigenvalues --- 0.54852 0.56658 0.57582 0.58110 0.62935 Eigenvalues --- 0.64504 0.66689 1.28302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.87317942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55364 0.44636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 0.00000 0.00000 3.29225 R2 3.23926 0.00000 -0.00000 0.00000 -0.00000 3.23926 R3 2.53847 0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 0.00000 2.56071 R8 2.50055 0.00000 -0.00000 0.00000 0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45984 -0.00000 0.00000 -0.00000 0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 0.00000 2.19203 R16 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 0.00000 -0.00000 2.06508 R21 2.98239 -0.00000 0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 -0.00000 -0.00000 0.00000 0.00000 2.77201 R23 2.78937 -0.00000 -0.00000 0.00000 0.00000 2.78937 R24 2.77222 -0.00000 -0.00000 0.00000 0.00000 2.77222 R25 2.99856 0.00000 0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 -0.00000 0.00000 0.00000 2.73222 R29 2.55877 0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 -0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 0.00000 0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 0.00000 0.00000 2.09525 A7 2.27719 0.00000 0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 0.00000 -0.00000 0.00000 2.21302 A14 2.14412 0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 0.00000 0.00000 1.92403 A16 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97560 0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A23 2.00859 -0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 0.00000 0.00000 2.11375 A25 2.11353 -0.00000 0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 0.00000 -0.00000 0.00000 0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 0.00000 0.00000 2.16536 A28 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 0.00000 -0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 -0.00000 0.00000 0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 0.00000 0.00000 2.07534 A36 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 0.00000 0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 0.00000 0.00000 2.11430 A41 2.05771 -0.00000 -0.00000 0.00000 0.00000 2.05771 A42 2.10985 -0.00000 -0.00000 0.00000 0.00000 2.10985 A43 2.11161 0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02662 -0.00000 -0.00000 0.00000 -0.00000 2.02662 A46 2.12818 0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 0.00000 -0.00000 0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 -0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 0.00000 0.00000 -0.00000 0.00000 2.09558 A72 2.09934 0.00000 -0.00000 0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 -0.00000 0.00000 2.08011 A75 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D3 -0.00739 -0.00000 -0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84888 0.00000 0.00000 -0.00000 -0.00000 -0.84888 D6 1.67850 -0.00000 0.00000 -0.00000 -0.00000 1.67850 D7 2.90043 0.00000 0.00000 -0.00000 -0.00000 2.90043 D8 -0.00790 0.00000 -0.00000 0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D11 -3.13288 0.00000 -0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D13 3.11767 -0.00000 -0.00000 0.00000 0.00000 3.11767 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11939 0.00000 0.00000 -0.00000 -0.00000 -3.11939 D19 0.02051 -0.00000 0.00000 -0.00000 0.00000 0.02051 D20 -0.84134 -0.00000 -0.00001 0.00001 0.00000 -0.84134 D21 -2.99575 -0.00000 -0.00001 0.00001 0.00000 -2.99575 D22 1.21456 -0.00000 -0.00001 0.00001 0.00000 1.21456 D23 2.27159 -0.00000 -0.00001 0.00001 0.00000 2.27159 D24 0.11718 -0.00000 -0.00001 0.00001 0.00000 0.11718 D25 -1.95570 -0.00000 -0.00001 0.00001 0.00000 -1.95569 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 -0.00000 0.00000 -0.00000 1.17823 D31 -1.30601 -0.00000 -0.00000 -0.00000 -0.00000 -1.30601 D32 -2.61179 0.00000 -0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99333 -0.00000 -0.00000 -0.00000 -0.00000 -2.99333 D34 0.80562 -0.00000 0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 -0.00000 -0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 -0.00000 -0.00000 -0.00000 -0.00000 -0.89629 D37 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 D38 1.59688 0.00000 0.00000 -0.00000 -0.00000 1.59688 D39 -0.03236 -0.00000 -0.00000 -0.00000 -0.00000 -0.03236 D40 -2.58343 -0.00000 -0.00000 -0.00000 -0.00000 -2.58343 D41 2.44212 0.00000 -0.00000 0.00000 -0.00000 2.44212 D42 -0.10895 0.00000 -0.00000 0.00000 -0.00000 -0.10895 D43 0.08145 -0.00000 0.00000 -0.00000 0.00000 0.08145 D44 2.67880 -0.00000 0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19696 -0.00000 -0.00000 0.00000 0.00000 0.19696 D47 -2.87262 0.00000 0.00000 -0.00000 -0.00000 -2.87262 D48 0.28529 0.00000 0.00000 -0.00000 -0.00000 0.28529 D49 -0.25157 0.00000 0.00000 -0.00000 -0.00000 -0.25157 D50 2.90634 -0.00000 0.00000 -0.00000 -0.00000 2.90634 D51 2.31318 0.00000 0.00000 -0.00001 -0.00000 2.31318 D52 -0.81210 0.00000 0.00000 -0.00001 -0.00000 -0.81210 D53 0.01599 0.00000 -0.00000 0.00001 0.00001 0.01600 D54 3.06220 -0.00000 -0.00000 0.00001 0.00000 3.06221 D55 -2.55517 -0.00000 -0.00000 0.00001 0.00001 -2.55516 D56 0.49105 -0.00000 -0.00000 0.00000 0.00000 0.49105 D57 1.16965 -0.00000 -0.00000 0.00001 0.00001 1.16966 D58 -2.06732 -0.00000 -0.00000 0.00001 0.00000 -2.06732 D59 -0.23755 -0.00000 -0.00000 0.00000 0.00000 -0.23755 D60 -2.57425 -0.00000 -0.00000 0.00000 0.00000 -2.57425 D61 2.28078 -0.00000 -0.00000 0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 -0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 -0.00000 0.00000 0.00000 0.45757 D69 0.48154 -0.00000 -0.00000 0.00000 0.00000 0.48155 D70 -2.49325 -0.00000 -0.00000 0.00000 0.00000 -2.49324 D71 -0.24881 0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71495 0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79692 -0.00000 0.00000 -0.00001 -0.00000 2.79692 D74 -0.24644 0.00000 0.00000 -0.00000 -0.00000 -0.24644 D75 -0.04918 -0.00000 -0.00001 -0.00000 -0.00001 -0.04919 D76 3.07540 -0.00000 -0.00001 -0.00000 -0.00001 3.07539 D77 1.28784 -0.00000 -0.00000 -0.00001 -0.00001 1.28783 D78 -1.87077 -0.00000 -0.00000 -0.00001 -0.00001 -1.87078 D79 -2.66726 -0.00000 -0.00000 -0.00000 -0.00001 -2.66727 D80 0.45732 -0.00000 -0.00000 -0.00000 -0.00001 0.45731 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00940 0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95245 -0.00000 -0.00000 -0.00001 -0.00001 -2.95247 D86 0.18977 -0.00000 -0.00000 -0.00001 -0.00001 0.18975 D87 0.19969 -0.00000 -0.00000 -0.00001 -0.00001 0.19968 D88 -2.94127 -0.00000 -0.00000 -0.00001 -0.00002 -2.94129 D89 -3.13196 -0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 -0.00000 -0.00000 0.02183 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13396 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 -0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.888218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730808 5.239318 7.315608 2 9 0 -1.079527 8.016970 3.887113 3 9 0 3.945392 9.708238 4.072974 4 8 0 3.113676 5.632042 4.849709 5 1 0 3.280763 5.418311 3.910059 6 7 0 5.201857 7.490041 0.926815 7 7 0 4.345811 6.050968 2.432721 8 7 0 4.955718 7.084434 3.061153 9 7 0 2.068318 7.504060 8.474335 10 7 0 -0.544665 9.412637 15.371743 11 6 0 4.517557 6.343129 1.156027 12 6 0 5.455056 7.929686 2.148927 13 6 0 4.961416 7.152167 4.512500 14 6 0 3.563669 6.915116 5.054698 15 6 0 2.451247 8.030362 4.957248 16 6 0 1.093614 7.559632 4.619570 17 6 0 0.155031 8.435482 4.211405 18 6 0 0.398012 9.853900 4.350965 19 6 0 1.687862 10.265457 4.332413 20 6 0 2.694982 9.394187 4.474902 21 6 0 3.121729 7.536350 6.307896 22 6 0 2.340408 6.870452 7.370296 23 6 0 1.069812 5.464135 8.881118 24 6 0 1.347520 6.719542 9.346849 25 6 0 0.942854 7.281669 10.650169 26 6 0 0.410088 6.470429 11.660031 27 6 0 0.023790 7.013317 12.874784 28 6 0 0.172652 8.387157 13.098263 29 6 0 0.710437 9.207538 12.100520 30 6 0 1.091120 8.653323 10.888506 31 6 0 -0.223949 8.954233 14.355601 32 1 0 4.136218 5.705679 0.371701 33 1 0 5.982384 8.833410 2.414699 34 1 0 0.856503 6.508453 4.717734 35 1 0 -0.441712 10.492480 4.620449 36 1 0 3.768345 8.308199 6.712427 37 1 0 0.512355 4.671922 9.358880 38 1 0 0.303117 5.402217 11.508112 39 1 0 -0.386407 6.377949 13.651264 40 1 0 0.826396 10.271016 12.275785 41 1 0 1.507941 9.282454 10.111329 42 1 0 5.362868 8.117201 4.807494 43 1 0 5.603931 6.360732 4.906212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231435 0.000000 3 F 5.948976 5.305162 0.000000 4 O 2.854333 4.919088 4.232073 0.000000 5 H 3.745953 5.075991 4.344163 0.978030 0.000000 6 N 7.611216 6.963965 4.049373 4.816820 4.108821 7 N 5.598178 5.951026 4.028200 2.745084 1.927980 8 N 5.648441 6.162468 2.988124 2.949829 2.510395 9 N 2.566246 5.587003 5.268186 4.211311 5.162654 10 N 9.353913 11.581480 12.161833 11.763909 12.726302 11 C 6.850168 6.448870 4.489979 4.014948 3.157473 12 C 6.913949 6.762372 3.023953 4.249170 3.759806 13 C 4.685428 6.134492 2.785497 2.416326 2.488732 14 C 3.358481 4.912902 2.985134 1.375061 1.905430 15 C 3.724355 3.689408 2.414473 2.490445 2.933857 16 C 3.613654 2.338417 3.612190 2.801646 3.142019 17 C 4.725952 1.343298 4.000739 4.125566 4.354807 18 C 5.644451 2.402621 3.561236 5.044567 5.308399 19 C 5.844944 3.593386 2.339710 4.875353 5.119623 20 C 5.124664 4.060682 1.350444 3.803882 4.058298 21 C 2.868188 4.872549 3.223414 2.398491 3.203280 22 C 1.742183 5.014281 4.636953 2.912896 3.868620 23 C 1.714141 6.006389 7.028487 4.523034 5.440757 24 C 2.542423 6.114130 6.595074 4.952396 5.915177 25 C 3.988906 7.097155 7.626465 6.409296 7.373399 26 C 4.704673 8.064056 8.974699 7.375146 8.331255 27 C 6.079920 9.110590 10.005670 8.709601 9.670482 28 C 6.765785 9.303240 9.870900 9.180356 10.143841 29 C 6.299469 8.490081 8.669321 8.434097 9.383415 30 C 4.982994 7.357727 7.463993 7.048825 7.997410 31 C 8.196535 10.545128 11.121347 10.608425 11.571306 32 H 7.363514 6.701059 5.454935 4.593862 3.651624 33 H 7.417029 7.259832 2.768490 4.940396 4.604103 34 H 3.020607 2.591093 4.493949 2.424943 2.778091 35 H 6.291220 2.659462 4.490150 6.026376 6.333141 36 H 3.732750 5.618636 2.993020 3.325677 4.054930 37 H 2.445716 6.607848 8.067901 5.293518 6.157177 38 H 4.431922 8.174855 9.332163 7.230933 8.160702 39 H 6.776401 9.924991 11.027191 9.501280 10.452756 40 H 7.123153 8.892867 8.793803 9.049770 9.977878 41 H 4.920638 6.858374 6.525656 6.602161 7.518660 42 H 5.269222 6.508578 2.253920 3.352112 3.524849 43 H 4.697216 6.960625 3.827641 2.595294 2.697701 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172167 6.618123 6.149447 0.000000 10 N 15.664445 14.235023 13.683032 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804112 15.399174 12 C 1.323237 2.200124 1.340129 7.187624 14.595844 13 C 3.609586 2.432507 1.452938 4.918331 12.383449 14 C 4.478126 2.869366 2.437353 3.778472 11.382331 15 C 4.909399 3.725669 3.280599 3.576804 10.924645 16 C 5.524395 4.199424 4.191697 3.976474 11.032987 17 C 6.095313 5.139287 5.118106 4.764535 11.224864 18 C 6.355278 5.807501 5.486915 5.031287 11.069820 19 C 5.625761 5.332489 4.734331 4.992552 11.295056 20 C 4.743323 4.251218 3.527686 4.467745 11.368236 21 C 5.769325 4.326860 3.756206 2.409185 9.955713 22 C 7.077445 5.391923 5.045230 1.301689 8.877472 23 C 9.189615 7.256608 7.183149 2.307332 7.766944 24 C 9.292284 7.565838 7.256873 1.377061 6.865310 25 C 10.617257 8.978930 8.586917 2.459752 5.389527 26 C 11.798415 10.040374 9.745792 3.737216 4.831661 27 C 13.030488 11.342075 10.983457 4.876974 3.509228 28 C 13.200071 11.688748 11.194570 5.074852 2.595162 29 C 12.164470 10.800288 10.209806 4.230236 3.509736 30 C 10.839126 9.426853 8.869271 2.846742 4.832367 31 C 14.557319 13.094530 12.565415 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553541 16.144766 33 H 2.151200 3.228108 2.128582 7.335276 14.519741 34 H 5.849503 4.195932 4.458652 4.070845 11.131284 35 H 7.382915 6.887203 6.571029 5.484829 10.805878 36 H 6.016448 4.872827 4.029796 2.577024 9.736817 37 H 10.051514 8.035473 8.076203 3.350290 7.729566 38 H 11.845696 9.956253 9.789161 4.091147 5.632925 39 H 13.941916 12.180168 11.882250 5.839040 3.492052 40 H 12.477083 11.273021 10.588439 4.863069 3.493076 41 H 10.060470 8.800967 8.150057 2.481221 5.648194 42 H 3.934326 3.308061 2.069320 4.967466 12.172939 43 H 4.156032 2.792307 2.085226 5.151627 12.515858 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054220 3.612506 1.517849 0.000000 15 C 4.643886 4.113353 2.696290 1.578212 0.000000 16 C 5.019900 5.026250 3.890679 2.589577 1.476069 17 C 5.722317 5.709633 4.983864 3.826418 2.448063 18 C 6.285204 5.841683 5.305668 4.376422 2.812231 19 C 5.786298 4.941172 4.521190 3.907061 2.443118 20 C 4.862681 3.895244 3.188227 2.690087 1.466998 21 C 5.469357 4.784992 2.599133 1.466884 1.586771 22 C 6.605693 6.171361 3.887936 2.619229 2.679641 23 C 8.505093 8.404267 6.089241 4.792303 4.887805 24 C 8.790926 8.375343 6.051308 4.834473 4.712224 25 C 10.188135 9.646295 7.337342 6.189696 5.936761 26 C 11.279256 10.864725 8.500974 7.333025 7.178233 27 C 12.568706 12.057462 9.712220 8.584529 8.343519 28 C 12.871412 12.165568 9.908218 8.852392 8.461408 29 C 11.936537 11.098582 8.937193 7.939757 7.445972 30 C 10.573486 9.795296 7.608292 6.570249 6.117012 31 C 14.266342 13.501988 11.270408 10.247481 9.815256 32 H 1.080245 3.137527 4.463127 4.870422 5.410224 33 H 3.151424 1.079549 2.875713 4.061973 4.424746 34 H 5.110421 5.455764 4.160145 2.758201 2.217382 35 H 7.335780 6.888266 6.353199 5.387874 3.813748 36 H 5.941077 4.879938 2.756720 2.175003 2.211921 37 H 9.280160 9.328812 7.030872 5.733099 5.866241 38 H 11.216616 10.978384 8.584909 7.386922 7.378036 39 H 13.423152 12.993626 10.616761 9.475896 9.293473 40 H 12.357264 11.378030 9.332427 8.420144 7.824427 41 H 9.894182 8.989413 6.914586 5.949775 5.387217 42 H 4.146697 2.666766 1.086037 2.177896 2.916762 43 H 3.904409 3.175909 1.092796 2.119447 3.567869 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445830 0.000000 19 C 2.785153 2.390192 1.354044 0.000000 20 C 2.439447 2.727618 2.345798 1.339293 0.000000 21 C 2.638984 3.742327 4.076671 3.661493 2.644530 22 C 3.097734 4.147745 4.667999 4.602239 3.857235 23 C 4.748943 5.609987 6.343787 6.642695 6.123824 24 C 4.808054 5.544300 5.973660 6.150927 5.718849 25 C 6.038883 6.588599 6.825921 7.026526 6.757707 26 C 7.156931 7.707693 8.054221 8.350386 8.086729 27 C 8.342154 8.780315 8.992466 9.290730 9.130270 28 C 8.568617 8.887007 8.872280 9.091975 9.040941 29 C 7.669878 7.946237 7.782737 7.900509 7.881834 30 C 6.363625 6.745917 6.682905 6.777716 6.652485 31 C 9.923265 10.164519 10.064243 10.287791 10.312222 32 H 5.544274 6.168063 6.856855 6.517151 5.702500 33 H 5.512172 6.111019 5.997978 4.916432 3.919939 34 H 1.082051 2.112315 3.396578 3.867131 3.430223 35 H 3.310412 2.180518 1.088826 2.160923 3.326602 36 H 3.477727 4.396289 4.396002 3.718028 2.708873 37 H 5.580124 6.386593 7.207300 7.611492 7.135607 38 H 7.261634 7.903453 8.429189 8.778341 8.433438 39 H 9.228127 9.676649 9.959573 10.308069 10.138947 40 H 8.126539 8.297840 7.947344 7.989951 8.069338 41 H 5.770546 6.112024 5.894089 5.864686 5.761150 42 H 4.309608 5.251494 5.279615 4.283266 2.976394 43 H 4.675734 5.871785 6.293815 5.559830 4.224909 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028237 2.508316 1.400633 27 C 7.279753 5.973820 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270172 2.794366 29 C 6.493203 5.522119 4.950431 3.765462 2.422087 30 C 5.133516 4.137287 3.768418 2.486354 1.400079 31 C 8.830035 7.727391 6.620013 5.705345 4.229554 32 H 6.294359 7.318604 9.048280 9.452938 10.877878 33 H 5.002270 6.455628 8.792040 8.602622 9.778944 34 H 2.952361 3.060899 4.297659 4.659867 5.983235 35 H 4.927910 5.331129 6.761824 6.306764 6.970212 36 H 1.085131 2.130473 4.480402 3.914640 4.954087 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288191 4.840226 2.737289 2.738098 2.162792 39 H 8.220338 6.865030 5.070495 4.653082 3.404440 40 H 6.954326 6.157913 5.889747 4.632840 3.404759 41 H 4.485453 3.744865 4.035460 2.679306 2.147746 42 H 2.758858 4.154226 6.485638 6.219502 7.373702 43 H 3.083524 4.120935 6.096064 6.161577 7.454315 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719864 2.453844 1.435189 2.454105 3.720310 32 H 11.911981 13.226832 13.596528 12.710790 11.338625 33 H 11.050355 12.175014 12.169252 11.033972 9.785821 34 H 6.956740 8.214972 8.615710 7.862056 6.537120 35 H 8.152189 8.969689 8.756892 7.676587 6.709740 36 H 6.255724 7.326190 7.328994 6.260284 4.972552 37 H 2.922393 4.252341 5.282173 5.303549 4.304216 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613893 9.736810 9.785094 8.719069 7.450768 43 H 8.520687 9.749974 10.035681 9.154707 7.836407 31 32 33 34 35 31 C 0.000000 32 H 15.003787 0.000000 33 H 13.458021 4.167118 0.000000 34 H 10.001885 5.503543 6.081452 0.000000 35 H 9.858338 7.869102 6.991914 4.191336 0.000000 36 H 8.647190 6.863909 4.862950 3.961908 5.183824 37 H 6.621748 9.745277 9.770407 5.003151 7.565836 38 H 4.582882 11.781528 11.256879 6.902118 8.596828 39 H 2.675766 14.044674 13.147288 9.020522 9.924114 40 H 2.676336 13.172109 11.220158 8.442862 7.762817 41 H 4.595761 10.703341 8.914056 6.100026 5.951057 42 H 11.094120 5.195803 2.573369 4.785755 6.274558 43 H 11.400938 4.810932 3.530581 4.753464 7.328220 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591748 2.279542 0.000000 39 H 8.314763 4.705620 2.453690 0.000000 40 H 6.592319 6.321139 4.956646 4.303347 0.000000 41 H 4.196562 4.776439 4.296375 4.955385 2.475203 42 H 2.491536 7.490830 8.824426 10.690716 8.999659 43 H 3.228686 6.971548 8.520708 10.600017 9.613832 41 42 43 41 H 0.000000 42 H 6.659499 0.000000 43 H 7.239256 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259633 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9807976575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9466465652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000001 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2167 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3394 2643. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001321 -0.000000260 -0.000000078 2 9 -0.000000209 -0.000001633 0.000000077 3 9 -0.000001150 0.000001148 0.000000133 4 8 0.000001030 0.000000695 -0.000000118 5 1 0.000001192 0.000000762 -0.000000127 6 7 -0.000000125 0.000002064 -0.000000016 7 7 0.000000888 0.000001372 -0.000000151 8 7 0.000000250 0.000001773 -0.000000047 9 7 0.000000041 -0.000000098 0.000000003 10 7 -0.000000945 -0.000001893 0.000000212 11 6 0.000000580 0.000001559 -0.000000079 12 6 -0.000000271 0.000002100 -0.000000045 13 6 0.000000241 0.000001690 -0.000000081 14 6 0.000000339 0.000000682 -0.000000036 15 6 -0.000000212 0.000000481 -0.000000088 16 6 0.000000005 -0.000000537 0.000000073 17 6 -0.000000691 -0.000000884 0.000000072 18 6 -0.000001194 -0.000000966 0.000000180 19 6 -0.000001395 -0.000000109 0.000000141 20 6 -0.000001300 0.000000394 0.000000036 21 6 0.000000091 0.000000521 -0.000000008 22 6 0.000000408 0.000000046 -0.000000061 23 6 0.000001227 -0.000000703 -0.000000107 24 6 0.000000495 -0.000000630 -0.000000030 25 6 0.000000245 -0.000000868 -0.000000002 26 6 0.000000707 -0.000001226 0.000000001 27 6 0.000000445 -0.000001362 0.000000061 28 6 -0.000000400 -0.000001390 0.000000167 29 6 -0.000000920 -0.000001125 0.000000183 30 6 -0.000000558 -0.000000766 0.000000091 31 6 -0.000000528 -0.000001846 -0.000000206 32 1 0.000000945 0.000001434 -0.000000129 33 1 -0.000000767 0.000002360 0.000000012 34 1 0.000000562 -0.000000651 -0.000000011 35 1 -0.000001682 -0.000001306 0.000000125 36 1 -0.000000400 0.000000912 0.000000010 37 1 0.000001656 -0.000001034 -0.000000129 38 1 0.000001321 -0.000001287 -0.000000072 39 1 0.000000813 -0.000001766 -0.000000039 40 1 -0.000001453 -0.000001025 0.000000122 41 1 -0.000000927 -0.000000517 0.000000076 42 1 -0.000000324 0.000001883 -0.000000019 43 1 0.000000648 0.000002008 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000067 Search for a local minimum. Step number 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 23 48 DE= -1.77D-11 DEPred=-6.89D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00250 0.00254 0.00831 0.01067 Eigenvalues --- 0.01205 0.01452 0.01508 0.01566 0.01794 Eigenvalues --- 0.01856 0.01885 0.01967 0.02028 0.02093 Eigenvalues --- 0.02102 0.02128 0.02151 0.02158 0.02186 Eigenvalues --- 0.02197 0.02212 0.02225 0.02248 0.02362 Eigenvalues --- 0.02435 0.02489 0.02501 0.02557 0.02615 Eigenvalues --- 0.02797 0.03510 0.04211 0.05221 0.05363 Eigenvalues --- 0.05594 0.05809 0.06597 0.06820 0.07336 Eigenvalues --- 0.07538 0.08210 0.09071 0.10010 0.12269 Eigenvalues --- 0.13107 0.14483 0.15746 0.15882 0.15963 Eigenvalues --- 0.15992 0.16000 0.16005 0.16011 0.16105 Eigenvalues --- 0.16631 0.17560 0.17971 0.20226 0.21154 Eigenvalues --- 0.22000 0.22261 0.22762 0.22910 0.23853 Eigenvalues --- 0.24057 0.24258 0.24497 0.24699 0.24975 Eigenvalues --- 0.25004 0.25184 0.25945 0.26542 0.27040 Eigenvalues --- 0.28606 0.29658 0.30592 0.30930 0.31705 Eigenvalues --- 0.32279 0.33279 0.34285 0.34814 0.34984 Eigenvalues --- 0.35043 0.35172 0.35208 0.35350 0.35397 Eigenvalues --- 0.35424 0.35474 0.35645 0.35681 0.35783 Eigenvalues --- 0.35956 0.35977 0.36396 0.39945 0.40338 Eigenvalues --- 0.41998 0.42558 0.44023 0.45787 0.46320 Eigenvalues --- 0.46651 0.47835 0.48502 0.48607 0.49714 Eigenvalues --- 0.50404 0.51051 0.51715 0.52303 0.53552 Eigenvalues --- 0.54945 0.56683 0.57594 0.58135 0.62913 Eigenvalues --- 0.64517 0.66416 1.28253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.02561094D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36823 0.63177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 0.00000 -0.00000 0.00000 0.00000 2.45984 R14 2.60227 0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 -0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 0.00000 0.00000 0.00001 0.00001 2.98240 R22 2.77201 0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78937 0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55877 -0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 0.00000 0.00000 -0.00000 0.00000 2.79179 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 -0.00000 2.78911 R37 2.64681 0.00000 -0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 -0.00000 0.00000 0.00000 2.21302 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 -0.00000 0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 0.00000 -0.00000 0.00000 0.00000 1.97560 A22 2.00370 0.00000 -0.00000 -0.00000 -0.00000 2.00370 A23 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 -0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 0.00000 0.00000 2.07611 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10184 0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00001 0.00001 2.04537 A38 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 -0.00001 -0.00001 2.11429 A41 2.05771 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 0.00001 0.00001 2.11162 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02662 0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 0.00000 0.00000 0.00000 0.00000 1.94730 A49 1.99239 -0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 -0.00000 0.00000 0.00000 2.08011 A75 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13183 -0.00000 -0.00000 0.00000 0.00000 3.13183 D3 -0.00739 0.00000 0.00000 -0.00000 0.00000 -0.00739 D4 3.12311 0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84888 0.00000 0.00000 0.00002 0.00002 -0.84886 D6 1.67850 -0.00000 0.00000 0.00002 0.00002 1.67852 D7 2.90043 0.00000 0.00000 0.00002 0.00002 2.90045 D8 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00080 -0.00000 -0.00000 0.00000 0.00000 -0.00080 D13 3.11767 -0.00000 -0.00000 -0.00001 -0.00001 3.11766 D14 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D18 -3.11939 0.00000 0.00000 0.00001 0.00001 -3.11938 D19 0.02051 0.00000 -0.00000 0.00001 0.00001 0.02052 D20 -0.84134 -0.00000 -0.00000 -0.00003 -0.00003 -0.84137 D21 -2.99575 0.00000 -0.00000 -0.00003 -0.00003 -2.99578 D22 1.21456 -0.00000 -0.00000 -0.00003 -0.00004 1.21453 D23 2.27159 -0.00000 -0.00000 -0.00005 -0.00005 2.27154 D24 0.11718 -0.00000 -0.00000 -0.00005 -0.00005 0.11713 D25 -1.95569 -0.00000 -0.00000 -0.00005 -0.00005 -1.95574 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 -0.00000 0.00000 -3.13477 D30 1.17823 0.00000 0.00000 -0.00000 -0.00000 1.17823 D31 -1.30601 0.00000 0.00000 0.00000 0.00000 -1.30600 D32 -2.61179 0.00000 0.00000 0.00000 0.00000 -2.61178 D33 -2.99333 -0.00000 0.00000 -0.00000 -0.00000 -2.99333 D34 0.80562 -0.00000 0.00000 0.00000 0.00000 0.80562 D35 -0.50016 0.00000 0.00000 0.00000 0.00001 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00000 -0.00000 -0.89629 D37 2.90266 -0.00000 0.00000 0.00000 0.00001 2.90266 D38 1.59688 0.00000 0.00000 0.00000 0.00001 1.59688 D39 -0.03236 -0.00000 0.00000 -0.00000 -0.00000 -0.03236 D40 -2.58343 -0.00000 0.00000 -0.00000 -0.00000 -2.58343 D41 2.44212 -0.00000 0.00000 -0.00001 -0.00001 2.44211 D42 -0.10895 -0.00000 0.00000 -0.00001 -0.00001 -0.10896 D43 0.08145 0.00000 -0.00000 0.00000 0.00000 0.08146 D44 2.67880 0.00000 0.00000 0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 -0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 -0.00000 -0.00000 -0.00000 -0.00000 0.19696 D47 -2.87262 0.00000 0.00000 0.00002 0.00002 -2.87260 D48 0.28529 0.00000 0.00000 0.00001 0.00002 0.28531 D49 -0.25157 0.00000 0.00000 0.00001 0.00002 -0.25155 D50 2.90634 0.00000 0.00000 0.00001 0.00001 2.90635 D51 2.31318 0.00000 0.00000 0.00002 0.00002 2.31320 D52 -0.81210 0.00000 0.00000 0.00002 0.00002 -0.81208 D53 0.01600 -0.00000 -0.00000 -0.00003 -0.00003 0.01597 D54 3.06221 0.00000 -0.00000 -0.00002 -0.00002 3.06219 D55 -2.55516 -0.00000 -0.00000 -0.00002 -0.00003 -2.55519 D56 0.49105 -0.00000 -0.00000 -0.00002 -0.00002 0.49103 D57 1.16966 -0.00000 -0.00000 -0.00003 -0.00003 1.16962 D58 -2.06732 0.00000 -0.00000 -0.00002 -0.00003 -2.06734 D59 -0.23755 0.00000 -0.00000 -0.00001 -0.00001 -0.23756 D60 -2.57425 0.00000 -0.00000 -0.00001 -0.00001 -2.57425 D61 2.28078 0.00000 0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12857 D64 -0.20734 0.00000 -0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 -0.00001 -0.00001 -2.85084 D68 0.45757 -0.00000 -0.00000 -0.00001 -0.00001 0.45756 D69 0.48155 -0.00000 -0.00000 -0.00001 -0.00001 0.48154 D70 -2.49324 -0.00000 -0.00000 -0.00001 -0.00001 -2.49326 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00000 0.00001 0.00001 2.71496 D73 2.79692 0.00000 0.00000 0.00001 0.00002 2.79694 D74 -0.24644 0.00000 0.00000 0.00001 0.00001 -0.24643 D75 -0.04919 0.00000 0.00001 -0.00000 0.00000 -0.04919 D76 3.07539 0.00000 0.00001 -0.00000 0.00000 3.07539 D77 1.28783 0.00000 0.00001 0.00000 0.00001 1.28783 D78 -1.87078 0.00000 0.00001 0.00000 0.00001 -1.87077 D79 -2.66727 0.00000 0.00001 -0.00000 0.00000 -2.66727 D80 0.45731 0.00000 0.00001 -0.00000 0.00000 0.45731 D81 0.00725 -0.00000 -0.00000 0.00000 0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 0.00000 -0.00000 3.13872 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95247 0.00000 0.00001 0.00001 0.00002 -2.95245 D86 0.18975 0.00000 0.00001 0.00001 0.00002 0.18977 D87 0.19968 0.00000 0.00001 0.00001 0.00002 0.19970 D88 -2.94129 0.00000 0.00001 0.00001 0.00002 -2.94127 D89 -3.13196 0.00000 0.00000 -0.00000 0.00000 -3.13196 D90 0.02183 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D94 -0.00642 -0.00000 -0.00000 0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 0.00000 -0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 0.00000 0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 -0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 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 0.000022 0.000004 NO Predicted change in Energy=-2.847102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730808 5.239315 7.315610 2 9 0 -1.079507 8.016981 3.887088 3 9 0 3.945421 9.708243 4.073027 4 8 0 3.113673 5.632042 4.849709 5 1 0 3.280771 5.418304 3.910062 6 7 0 5.201802 7.490058 0.926814 7 7 0 4.345830 6.050946 2.432725 8 7 0 4.955712 7.084430 3.061153 9 7 0 2.068323 7.504056 8.474339 10 7 0 -0.544672 9.412637 15.371741 11 6 0 4.517544 6.343122 1.156030 12 6 0 5.455006 7.929704 2.148924 13 6 0 4.961420 7.152156 4.512500 14 6 0 3.563674 6.915111 5.054703 15 6 0 2.451254 8.030366 4.957257 16 6 0 1.093624 7.559640 4.619573 17 6 0 0.155049 8.435492 4.211389 18 6 0 0.398034 9.853908 4.350937 19 6 0 1.687885 10.265467 4.332405 20 6 0 2.694998 9.394190 4.474918 21 6 0 3.121737 7.536343 6.307902 22 6 0 2.340413 6.870447 7.370300 23 6 0 1.069810 5.464134 8.881119 24 6 0 1.347521 6.719540 9.346851 25 6 0 0.942854 7.281667 10.650171 26 6 0 0.410102 6.470424 11.660039 27 6 0 0.023802 7.013313 12.874791 28 6 0 0.172648 8.387156 13.098263 29 6 0 0.710420 9.207539 12.100515 30 6 0 1.091105 8.653323 10.888501 31 6 0 -0.223955 8.954232 14.355600 32 1 0 4.136215 5.705664 0.371705 33 1 0 5.982308 8.833445 2.414693 34 1 0 0.856506 6.508464 4.717744 35 1 0 -0.441694 10.492494 4.620394 36 1 0 3.768357 8.308189 6.712433 37 1 0 0.512348 4.671923 9.358880 38 1 0 0.303144 5.402211 11.508124 39 1 0 -0.386383 6.377944 13.651275 40 1 0 0.826367 10.271019 12.275775 41 1 0 1.507916 9.282456 10.111320 42 1 0 5.362878 8.117186 4.807497 43 1 0 5.603932 6.360716 4.906205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231450 0.000000 3 F 5.948965 5.305171 0.000000 4 O 2.854334 4.919078 4.232075 0.000000 5 H 3.745956 5.075990 4.344179 0.978030 0.000000 6 N 7.611200 6.963886 4.049382 4.816806 4.108807 7 N 5.598183 5.951028 4.028243 2.745087 1.927981 8 N 5.648439 6.162442 2.988139 2.949826 2.510388 9 N 2.566246 5.587020 5.268158 4.211310 5.162656 10 N 9.353912 11.581501 12.161795 11.763909 12.726304 11 C 6.850163 6.448834 4.490016 4.014942 3.157465 12 C 6.913935 6.762299 3.023941 4.249157 3.759792 13 C 4.685429 6.134481 2.785493 2.416325 2.488725 14 C 3.358481 4.912898 2.985131 1.375060 1.905431 15 C 3.724358 3.689406 2.414471 2.490447 2.933868 16 C 3.613659 2.338416 3.612195 2.801642 3.142028 17 C 4.725966 1.343298 4.000745 4.125560 4.354809 18 C 5.644470 2.402620 3.561236 5.044563 5.308401 19 C 5.844960 3.593390 2.339709 4.875357 5.119633 20 C 5.124665 4.060682 1.350445 3.803882 4.058308 21 C 2.868187 4.872556 3.223394 2.398490 3.203282 22 C 1.742183 5.014295 4.636933 2.912895 3.868623 23 C 1.714141 6.006409 7.028468 4.523035 5.440760 24 C 2.542423 6.114151 6.595047 4.952396 5.915179 25 C 3.988905 7.097177 7.626434 6.409296 7.373401 26 C 4.704673 8.064090 8.974670 7.375146 8.331257 27 C 6.079920 9.110623 10.005637 8.709601 9.670484 28 C 6.765784 9.303261 9.870864 9.180355 10.143843 29 C 6.299468 8.490091 8.669284 8.434097 9.383417 30 C 4.982993 7.357736 7.463957 7.048825 7.997412 31 C 8.196534 10.545149 11.121310 10.608425 11.571308 32 H 7.363510 6.701034 5.454982 4.593858 3.651620 33 H 7.417009 7.259737 2.768439 4.940380 4.604086 34 H 3.020605 2.591092 4.493957 2.424940 2.778104 35 H 6.291252 2.659456 4.490149 6.026377 6.333145 36 H 3.732749 5.618644 2.992987 3.325675 4.054930 37 H 2.445716 6.607869 8.067884 5.293519 6.157180 38 H 4.431922 8.174897 9.332136 7.230933 8.160703 39 H 6.776401 9.925029 11.027159 9.501280 10.452758 40 H 7.123152 8.892868 8.793764 9.049770 9.977880 41 H 4.920637 6.858371 6.525619 6.602161 7.518663 42 H 5.269224 6.508573 2.253906 3.352112 3.524844 43 H 4.697219 6.960616 3.827634 2.595294 2.697687 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172149 6.618132 6.149446 0.000000 10 N 15.664425 14.235032 13.683032 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804108 15.399169 12 C 1.323236 2.200124 1.340129 7.187605 14.595825 13 C 3.609586 2.432505 1.452938 4.918334 12.383454 14 C 4.478113 2.869376 2.437351 3.778471 11.382330 15 C 4.909371 3.725692 3.280597 3.576801 10.924639 16 C 5.524350 4.199441 4.191686 3.976474 11.032984 17 C 6.095244 5.139294 5.118084 4.764550 11.224878 18 C 6.355202 5.807508 5.486892 5.031313 11.069848 19 C 5.625705 5.332507 4.734319 4.992569 11.295069 20 C 4.743293 4.251244 3.527684 4.467740 11.368226 21 C 5.769308 4.326870 3.756204 2.409185 9.955713 22 C 7.077428 5.391932 5.045228 1.301689 8.877472 23 C 9.189598 7.256614 7.183148 2.307332 7.766943 24 C 9.292266 7.565845 7.256872 1.377061 6.865309 25 C 10.617238 8.978938 8.586916 2.459752 5.389527 26 C 11.798397 10.040380 9.745790 3.737215 4.831661 27 C 13.030469 11.342081 10.983455 4.876973 3.509228 28 C 13.200051 11.688756 11.194569 5.074852 2.595162 29 C 12.164450 10.800298 10.209807 4.230237 3.509736 30 C 10.839106 9.426863 8.869272 2.846744 4.832367 31 C 14.557299 13.094539 12.565415 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553541 16.144765 33 H 2.151200 3.228108 2.128582 7.335248 14.519712 34 H 5.849469 4.195953 4.458646 4.070836 11.131270 35 H 7.382832 6.887208 6.571007 5.484874 10.805932 36 H 6.016435 4.872835 4.029795 2.577025 9.736819 37 H 10.051498 8.035478 8.076202 3.350290 7.729564 38 H 11.845678 9.956256 9.789156 4.091144 5.632925 39 H 13.941898 12.180174 11.882247 5.839039 3.492052 40 H 12.477063 11.273033 10.588442 4.863071 3.493075 41 H 10.060449 8.800979 8.150060 2.481224 5.648194 42 H 3.934328 3.308063 2.069320 4.967470 12.172946 43 H 4.156041 2.792290 2.085226 5.151635 12.515871 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612490 1.517850 0.000000 15 C 4.643886 4.113319 2.696293 1.578217 0.000000 16 C 5.019889 5.026202 3.890676 2.589576 1.476067 17 C 5.722290 5.709565 4.983856 3.826417 2.448061 18 C 6.285175 5.841608 5.305663 4.376424 2.812230 19 C 5.786287 4.941110 4.521191 3.907068 2.443122 20 C 4.862686 3.895203 3.188228 2.690090 1.466996 21 C 5.469355 4.784974 2.599134 1.466883 1.586773 22 C 6.605689 6.171344 3.887938 2.619228 2.679641 23 C 8.505087 8.404251 6.089243 4.792302 4.887805 24 C 8.790921 8.375326 6.051311 4.834472 4.712221 25 C 10.188130 9.646277 7.337346 6.189695 5.936757 26 C 11.279251 10.864707 8.500974 7.333023 7.178231 27 C 12.568701 12.057444 9.712222 8.584527 8.343516 28 C 12.871408 12.165549 9.908223 8.852391 8.461402 29 C 11.936533 11.098563 8.937201 7.939758 7.445963 30 C 10.573482 9.795277 7.608300 6.570250 6.117004 31 C 14.266337 13.501970 11.270413 10.247480 9.815250 32 H 1.080245 3.137527 4.463125 4.870424 5.410233 33 H 3.151424 1.079549 2.875715 4.061951 4.424693 34 H 5.110416 5.455728 4.160143 2.758199 2.217380 35 H 7.335746 6.888188 6.353199 5.387882 3.813752 36 H 5.941077 4.879923 2.756722 2.175002 2.211920 37 H 9.280154 9.328798 7.030874 5.733099 5.866241 38 H 11.216610 10.978367 8.584905 7.386919 7.378038 39 H 13.423147 12.993608 10.616761 9.475893 9.293472 40 H 12.357261 11.378012 9.332438 8.420146 7.824416 41 H 9.894179 8.989394 6.914597 5.949777 5.387206 42 H 4.146698 2.666767 1.086036 2.177896 2.916766 43 H 3.904403 3.175925 1.092796 2.119448 3.567873 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785159 2.390197 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638985 3.742335 4.076687 3.661507 2.644529 22 C 3.097736 4.147759 4.668021 4.602256 3.857233 23 C 4.748946 5.610004 6.343812 6.642712 6.123822 24 C 4.808055 5.544318 5.973688 6.150945 5.718844 25 C 6.038883 6.588616 6.825950 7.026543 6.757700 26 C 7.156937 7.707719 8.054258 8.350407 8.086725 27 C 8.342159 8.780339 8.992502 9.290750 9.130264 28 C 8.568615 8.887023 8.872309 9.091989 9.040932 29 C 7.669870 7.946244 7.782758 7.900518 7.881822 30 C 6.363616 6.745924 6.682925 6.777725 6.652473 31 C 9.923262 10.164535 10.064272 10.287804 10.312213 32 H 5.544274 6.168048 6.856837 6.517151 5.702516 33 H 5.512105 6.110927 5.997875 4.916337 3.919868 34 H 1.082051 2.112315 3.396577 3.867137 3.430224 35 H 3.310413 2.180515 1.088827 2.160923 3.326601 36 H 3.477728 4.396297 4.396020 3.718042 2.708869 37 H 5.580127 6.386609 7.207324 7.611509 7.135605 38 H 7.261646 7.903485 8.429231 8.778366 8.433437 39 H 9.228134 9.676678 9.959614 10.308092 10.138943 40 H 8.126526 8.297840 7.947358 7.989954 8.069323 41 H 5.770530 6.112020 5.894099 5.864688 5.761135 42 H 4.309607 5.251490 5.279614 4.283269 2.976396 43 H 4.675731 5.871779 6.293813 5.559833 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093810 4.721014 3.028238 2.508316 1.400633 27 C 7.279752 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208959 4.270171 2.794365 29 C 6.493205 5.522119 4.950429 3.765462 2.422087 30 C 5.133517 4.137288 3.768417 2.486354 1.400079 31 C 8.830035 7.727390 6.620012 5.705345 4.229554 32 H 6.294361 7.318603 9.048276 9.452936 10.877876 33 H 5.002241 6.455602 8.792017 8.602596 9.778916 34 H 2.952356 3.060893 4.297653 4.659858 5.983225 35 H 4.927936 5.331166 6.761866 6.306812 6.970265 36 H 1.085131 2.130473 4.480403 3.914640 4.954088 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288187 4.840224 2.737291 2.738098 2.162792 39 H 8.220336 6.865029 5.070496 4.653082 3.404440 40 H 6.954329 6.157914 5.889745 4.632839 3.404759 41 H 4.485457 3.744867 4.035458 2.679306 2.147746 42 H 2.758860 4.154229 6.485640 6.219505 7.373707 43 H 3.083528 4.120941 6.096071 6.161585 7.454324 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453843 1.435189 2.454105 3.720310 32 H 11.911979 13.226830 13.596526 12.710789 11.338623 33 H 11.050328 12.174987 12.169223 11.033942 9.785792 34 H 6.956736 8.214967 8.615697 7.862038 6.537102 35 H 8.152251 8.969752 8.756947 7.676632 6.709783 36 H 6.255722 7.326189 7.328996 6.260290 4.972558 37 H 2.922395 4.252342 5.282172 5.303546 4.304213 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613893 9.736812 9.785100 8.719079 7.450779 43 H 8.520691 9.749980 10.035693 9.154723 7.836423 31 32 33 34 35 31 C 0.000000 32 H 15.003786 0.000000 33 H 13.457992 4.167118 0.000000 34 H 10.001872 5.503547 6.081400 0.000000 35 H 9.858392 7.869076 6.991807 4.191336 0.000000 36 H 8.647192 6.863912 4.862925 3.961903 5.183855 37 H 6.621747 9.745272 9.770386 5.003146 7.565877 38 H 4.582882 11.781525 11.256854 6.902120 8.596894 39 H 2.675765 14.044672 13.147261 9.020520 9.924182 40 H 2.676336 13.172108 11.220128 8.442841 7.762853 41 H 4.595761 10.703340 8.914026 6.100003 5.951087 42 H 11.094126 5.195805 2.573369 4.785754 6.274564 43 H 11.400950 4.810922 3.530607 4.753462 7.328225 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591742 2.279548 0.000000 39 H 8.314760 4.705622 2.453690 0.000000 40 H 6.592327 6.321136 4.956646 4.303347 0.000000 41 H 4.196573 4.776436 4.296375 4.955385 2.475203 42 H 2.491538 7.490832 8.824421 10.690715 8.999673 43 H 3.228691 6.971554 8.520706 10.600020 9.613853 41 42 43 41 H 0.000000 42 H 6.659514 0.000000 43 H 7.239278 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259635 0.0643841 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9811996055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9470484990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000017 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1698 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1947 1822. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001344 -0.000000262 -0.000000103 2 9 -0.000000339 -0.000001668 0.000000054 3 9 -0.000001214 0.000001134 0.000000033 4 8 0.000001107 0.000000592 -0.000000161 5 1 0.000001140 0.000000785 -0.000000097 6 7 0.000000050 0.000001965 -0.000000052 7 7 0.000000671 0.000001462 -0.000000083 8 7 0.000000234 0.000001712 -0.000000154 9 7 0.000000088 -0.000000155 -0.000000041 10 7 -0.000000893 -0.000001938 0.000000137 11 6 0.000000645 0.000001604 -0.000000103 12 6 -0.000000250 0.000002106 -0.000000010 13 6 0.000000161 0.000001673 0.000000040 14 6 0.000000269 0.000001033 -0.000000033 15 6 -0.000000195 0.000000054 0.000000221 16 6 -0.000000074 -0.000000441 -0.000000056 17 6 -0.000000357 -0.000001054 0.000000048 18 6 -0.000001222 -0.000000631 0.000000126 19 6 -0.000001754 -0.000000367 0.000000168 20 6 -0.000000954 0.000000573 0.000000044 21 6 -0.000000007 0.000000606 -0.000000080 22 6 0.000000391 0.000000130 -0.000000049 23 6 0.000001201 -0.000000712 -0.000000061 24 6 0.000000503 -0.000000583 -0.000000040 25 6 0.000000229 -0.000000878 0.000000000 26 6 0.000000672 -0.000001221 -0.000000022 27 6 0.000000403 -0.000001479 -0.000000016 28 6 -0.000000366 -0.000001402 0.000000102 29 6 -0.000000820 -0.000001091 0.000000133 30 6 -0.000000520 -0.000000784 0.000000072 31 6 -0.000000635 -0.000001716 0.000000067 32 1 0.000000949 0.000001431 -0.000000125 33 1 -0.000000765 0.000002326 -0.000000001 34 1 0.000000569 -0.000000609 -0.000000051 35 1 -0.000001619 -0.000001363 0.000000229 36 1 -0.000000393 0.000000878 0.000000027 37 1 0.000001654 -0.000001052 -0.000000120 38 1 0.000001264 -0.000001271 -0.000000096 39 1 0.000000756 -0.000001765 -0.000000033 40 1 -0.000001397 -0.000001020 0.000000155 41 1 -0.000000882 -0.000000530 0.000000097 42 1 -0.000000306 0.000001905 -0.000000011 43 1 0.000000660 0.000002026 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000877 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 0.000000038 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 23 49 DE= 2.68D-11 DEPred=-2.85D-11 R=-9.42D-01 Trust test=-9.42D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00197 0.00271 0.00925 0.01062 Eigenvalues --- 0.01199 0.01461 0.01523 0.01575 0.01794 Eigenvalues --- 0.01855 0.01886 0.01991 0.02039 0.02093 Eigenvalues --- 0.02102 0.02151 0.02157 0.02181 0.02191 Eigenvalues --- 0.02202 0.02212 0.02228 0.02250 0.02372 Eigenvalues --- 0.02437 0.02477 0.02520 0.02549 0.02622 Eigenvalues --- 0.02781 0.03511 0.04704 0.05216 0.05365 Eigenvalues --- 0.05612 0.05836 0.06608 0.06842 0.07375 Eigenvalues --- 0.07608 0.08225 0.09092 0.10017 0.12257 Eigenvalues --- 0.13067 0.14762 0.15788 0.15893 0.15964 Eigenvalues --- 0.15993 0.16000 0.16005 0.16013 0.16106 Eigenvalues --- 0.16637 0.17591 0.17994 0.20270 0.21180 Eigenvalues --- 0.22006 0.22321 0.22735 0.22923 0.23860 Eigenvalues --- 0.24059 0.24252 0.24546 0.24716 0.24993 Eigenvalues --- 0.25004 0.25200 0.25953 0.26582 0.27122 Eigenvalues --- 0.28392 0.29972 0.30737 0.30852 0.31763 Eigenvalues --- 0.32325 0.33288 0.34369 0.34833 0.34986 Eigenvalues --- 0.35062 0.35177 0.35220 0.35356 0.35399 Eigenvalues --- 0.35426 0.35472 0.35658 0.35682 0.35785 Eigenvalues --- 0.35963 0.35974 0.36420 0.40186 0.40508 Eigenvalues --- 0.41992 0.42554 0.43597 0.45806 0.46550 Eigenvalues --- 0.46662 0.47828 0.48373 0.48850 0.49731 Eigenvalues --- 0.50798 0.51019 0.51768 0.52333 0.53564 Eigenvalues --- 0.54907 0.56684 0.57649 0.58192 0.63024 Eigenvalues --- 0.64558 0.66595 1.28317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.23667850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68668 0.31332 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 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 0.00000 -0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 0.00000 0.00000 0.00000 0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98240 -0.00000 -0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78936 R24 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 -0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 0.00000 0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 0.00000 0.00000 -0.00000 0.00000 2.64681 R38 2.64577 0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R41 2.64531 0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55426 0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 0.00000 1.91046 A6 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 -0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 -0.00000 0.00000 1.90544 A18 1.96291 0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97560 -0.00000 -0.00000 -0.00000 -0.00000 1.97560 A22 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 -0.00000 0.00000 -0.00000 2.00859 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 -0.00000 0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 -0.00000 0.00000 2.10184 A34 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11161 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02661 A46 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 0.00000 -0.00000 1.94730 A49 1.99239 -0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 -0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 0.00000 -0.00000 0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 -0.00000 0.00000 2.24914 A55 1.99711 0.00000 -0.00000 0.00000 0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 -0.00000 0.00000 2.20769 A58 2.11809 -0.00000 0.00000 -0.00000 0.00000 2.11809 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 0.00000 -0.00000 0.00000 2.10744 A62 2.10265 -0.00000 0.00000 -0.00000 0.00000 2.10265 A63 2.07303 0.00000 -0.00000 0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 0.00000 -0.00000 0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 -0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 0.00000 0.00638 D2 3.13183 0.00000 -0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 -0.00000 -0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 0.00000 -0.00000 0.00000 3.12311 D5 -0.84886 -0.00000 -0.00001 -0.00000 -0.00001 -0.84887 D6 1.67852 0.00000 -0.00001 -0.00000 -0.00001 1.67851 D7 2.90045 0.00000 -0.00000 -0.00000 -0.00001 2.90044 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13288 -0.00000 -0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00000 0.00001 3.11766 D14 0.00550 -0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11938 -0.00000 -0.00000 -0.00000 -0.00001 -3.11938 D19 0.02052 -0.00000 -0.00000 -0.00000 -0.00001 0.02052 D20 -0.84137 0.00000 0.00001 0.00001 0.00002 -0.84135 D21 -2.99578 -0.00000 0.00001 0.00001 0.00002 -2.99576 D22 1.21453 0.00000 0.00001 0.00001 0.00002 1.21455 D23 2.27154 0.00000 0.00001 0.00001 0.00002 2.27157 D24 0.11713 0.00000 0.00002 0.00001 0.00002 0.11716 D25 -1.95574 0.00000 0.00002 0.00001 0.00002 -1.95572 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30600 -0.00000 -0.00000 -0.00000 -0.00000 -1.30601 D32 -2.61178 -0.00000 -0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99333 0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80562 0.00000 -0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 -0.00000 -0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90266 0.00000 -0.00000 -0.00000 -0.00000 2.90266 D38 1.59688 -0.00000 -0.00000 -0.00000 -0.00000 1.59688 D39 -0.03236 -0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58343 0.00000 0.00000 0.00000 0.00000 -2.58343 D41 2.44211 -0.00000 0.00000 0.00000 0.00000 2.44212 D42 -0.10896 0.00000 0.00000 0.00000 0.00000 -0.10895 D43 0.08146 -0.00000 -0.00000 -0.00000 -0.00000 0.08146 D44 2.67880 -0.00000 -0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19696 0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87260 -0.00000 -0.00001 -0.00000 -0.00001 -2.87261 D48 0.28531 -0.00000 -0.00000 -0.00000 -0.00001 0.28530 D49 -0.25155 -0.00000 -0.00001 -0.00000 -0.00001 -0.25156 D50 2.90635 -0.00000 -0.00000 -0.00000 -0.00001 2.90634 D51 2.31320 -0.00000 -0.00001 -0.00000 -0.00001 2.31319 D52 -0.81208 -0.00000 -0.00001 -0.00000 -0.00001 -0.81209 D53 0.01597 -0.00000 0.00001 0.00000 0.00001 0.01598 D54 3.06219 -0.00000 0.00001 0.00000 0.00001 3.06219 D55 -2.55519 0.00000 0.00001 0.00001 0.00001 -2.55517 D56 0.49103 0.00000 0.00001 0.00000 0.00001 0.49104 D57 1.16962 0.00000 0.00001 0.00001 0.00002 1.16964 D58 -2.06734 0.00000 0.00001 0.00000 0.00001 -2.06733 D59 -0.23756 -0.00000 0.00000 0.00000 0.00000 -0.23756 D60 -2.57425 -0.00000 0.00000 0.00000 0.00000 -2.57425 D61 2.28078 -0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12857 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 -0.00000 0.00000 2.91776 D67 -2.85084 0.00000 0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 0.00000 0.00000 0.00001 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49326 0.00000 0.00000 0.00000 0.00001 -2.49325 D71 -0.24881 -0.00000 -0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00000 -0.00001 2.71495 D73 2.79694 -0.00000 -0.00001 -0.00000 -0.00001 2.79693 D74 -0.24643 -0.00000 -0.00000 -0.00000 -0.00000 -0.24643 D75 -0.04919 -0.00000 -0.00000 0.00000 0.00000 -0.04918 D76 3.07539 -0.00000 -0.00000 0.00000 0.00000 3.07539 D77 1.28783 -0.00000 -0.00000 0.00000 0.00000 1.28784 D78 -1.87077 -0.00000 -0.00000 0.00000 -0.00000 -1.87077 D79 -2.66727 -0.00000 -0.00000 0.00000 0.00000 -2.66726 D80 0.45731 -0.00000 -0.00000 0.00000 0.00000 0.45731 D81 0.00725 0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 0.00000 -0.00000 -3.12206 D84 0.00940 0.00000 -0.00000 0.00000 0.00000 0.00940 D85 -2.95245 -0.00000 -0.00001 0.00000 -0.00000 -2.95245 D86 0.18977 -0.00000 -0.00001 0.00000 -0.00000 0.18977 D87 0.19970 -0.00000 -0.00001 0.00000 -0.00000 0.19969 D88 -2.94127 -0.00000 -0.00001 0.00000 -0.00000 -2.94127 D89 -3.13196 -0.00000 -0.00000 0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D91 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 0.00000 -0.00000 -3.12039 D93 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D94 -0.00642 0.00000 0.00000 -0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 -0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 -0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.539326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730813 5.239314 7.315611 2 9 0 -1.079515 8.016983 3.887103 3 9 0 3.945411 9.708240 4.073002 4 8 0 3.113672 5.632042 4.849708 5 1 0 3.280764 5.418308 3.910059 6 7 0 5.201826 7.490049 0.926813 7 7 0 4.345817 6.050956 2.432721 8 7 0 4.955714 7.084430 3.061151 9 7 0 2.068321 7.504057 8.474337 10 7 0 -0.544676 9.412638 15.371739 11 6 0 4.517546 6.343126 1.156027 12 6 0 5.455029 7.929694 2.148924 13 6 0 4.961418 7.152158 4.512499 14 6 0 3.563672 6.915112 5.054700 15 6 0 2.451252 8.030365 4.957255 16 6 0 1.093620 7.559640 4.619574 17 6 0 0.155042 8.435492 4.211399 18 6 0 0.398028 9.853908 4.350954 19 6 0 1.687879 10.265464 4.332411 20 6 0 2.694995 9.394189 4.474912 21 6 0 3.121735 7.536345 6.307899 22 6 0 2.340412 6.870448 7.370299 23 6 0 1.069815 5.464132 8.881120 24 6 0 1.347522 6.719540 9.346850 25 6 0 0.942854 7.281668 10.650170 26 6 0 0.410103 6.470425 11.660038 27 6 0 0.023802 7.013314 12.874789 28 6 0 0.172646 8.387157 13.098261 29 6 0 0.710417 9.207540 12.100512 30 6 0 1.091104 8.653324 10.888499 31 6 0 -0.223958 8.954233 14.355598 32 1 0 4.136210 5.705673 0.371701 33 1 0 5.982345 8.833425 2.414695 34 1 0 0.856503 6.508462 4.717741 35 1 0 -0.441697 10.492493 4.620426 36 1 0 3.768356 8.308191 6.712431 37 1 0 0.512356 4.671920 9.358882 38 1 0 0.303146 5.402211 11.508124 39 1 0 -0.386383 6.377944 13.651274 40 1 0 0.826362 10.271020 12.275772 41 1 0 1.507913 9.282457 10.111318 42 1 0 5.362875 8.117189 4.807494 43 1 0 5.603931 6.360719 4.906205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231449 0.000000 3 F 5.948971 5.305166 0.000000 4 O 2.854333 4.919082 4.232074 0.000000 5 H 3.745955 5.075990 4.344171 0.978030 0.000000 6 N 7.611208 6.963923 4.049377 4.816812 4.108813 7 N 5.598181 5.951026 4.028222 2.745085 1.927980 8 N 5.648439 6.162454 2.988132 2.949827 2.510391 9 N 2.566246 5.587010 5.268172 4.211311 5.162655 10 N 9.353912 11.581483 12.161814 11.763909 12.726303 11 C 6.850165 6.448850 4.489997 4.014945 3.157469 12 C 6.913941 6.762334 3.023946 4.249163 3.759798 13 C 4.685427 6.134486 2.785495 2.416325 2.488728 14 C 3.358481 4.912900 2.985133 1.375060 1.905430 15 C 3.724358 3.689407 2.414472 2.490446 2.933863 16 C 3.613661 2.338416 3.612193 2.801643 3.142024 17 C 4.725965 1.343298 4.000742 4.125562 4.354808 18 C 5.644465 2.402621 3.561236 5.044565 5.308400 19 C 5.844956 3.593388 2.339710 4.875354 5.119628 20 C 5.124667 4.060682 1.350445 3.803882 4.058303 21 C 2.868187 4.872553 3.223405 2.398491 3.203281 22 C 1.742183 5.014289 4.636944 2.912895 3.868622 23 C 1.714141 6.006402 7.028478 4.523034 5.440758 24 C 2.542423 6.114140 6.595061 4.952396 5.915178 25 C 3.988905 7.097164 7.626450 6.409296 7.373400 26 C 4.704673 8.064076 8.974685 7.375145 8.331256 27 C 6.079920 9.110607 10.005654 8.709601 9.670483 28 C 6.765784 9.303245 9.870882 9.180355 10.143842 29 C 6.299468 8.490075 8.669303 8.434097 9.383416 30 C 4.982993 7.357721 7.463975 7.048825 7.997411 31 C 8.196534 10.545131 11.121328 10.608425 11.571306 32 H 7.363513 6.701045 5.454959 4.593860 3.651622 33 H 7.417017 7.259782 2.768463 4.940387 4.604094 34 H 3.020610 2.591093 4.493953 2.424941 2.778098 35 H 6.291241 2.659460 4.490149 6.026376 6.333143 36 H 3.732749 5.618641 2.993004 3.325676 4.054930 37 H 2.445716 6.607863 8.067894 5.293518 6.157179 38 H 4.431922 8.174884 9.332150 7.230933 8.160702 39 H 6.776401 9.925014 11.027175 9.501280 10.452757 40 H 7.123152 8.892852 8.793783 9.049770 9.977879 41 H 4.920637 6.858357 6.525638 6.602161 7.518661 42 H 5.269221 6.508575 2.253913 3.352112 3.524846 43 H 4.697215 6.960619 3.827638 2.595294 2.697693 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172158 6.618127 6.149447 0.000000 10 N 15.664435 14.235027 13.683033 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804110 15.399171 12 C 1.323236 2.200124 1.340129 7.187614 14.595835 13 C 3.609586 2.432506 1.452938 4.918333 12.383454 14 C 4.478119 2.869371 2.437352 3.778471 11.382330 15 C 4.909385 3.725682 3.280598 3.576801 10.924639 16 C 5.524372 4.199433 4.191691 3.976472 11.032981 17 C 6.095277 5.139290 5.118094 4.764540 11.224865 18 C 6.355238 5.807504 5.486903 5.031298 11.069828 19 C 5.625731 5.332498 4.734324 4.992559 11.295059 20 C 4.743307 4.251231 3.527685 4.467742 11.368229 21 C 5.769317 4.326865 3.756205 2.409185 9.955713 22 C 7.077436 5.391928 5.045229 1.301689 8.877472 23 C 9.189606 7.256611 7.183148 2.307332 7.766943 24 C 9.292275 7.565841 7.256873 1.377061 6.865309 25 C 10.617247 8.978935 8.586917 2.459752 5.389527 26 C 11.798405 10.040377 9.745790 3.737215 4.831661 27 C 13.030478 11.342078 10.983456 4.876974 3.509228 28 C 13.200061 11.688752 11.194570 5.074852 2.595162 29 C 12.164460 10.800293 10.209808 4.230237 3.509736 30 C 10.839116 9.426859 8.869274 2.846744 4.832367 31 C 14.557308 13.094535 12.565416 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553541 16.144765 33 H 2.151200 3.228108 2.128582 7.335262 14.519727 34 H 5.849485 4.195943 4.458649 4.070838 11.131271 35 H 7.382872 6.887205 6.571018 5.484849 10.805897 36 H 6.016441 4.872831 4.029795 2.577026 9.736820 37 H 10.051506 8.035475 8.076202 3.350290 7.729564 38 H 11.845686 9.956254 9.789157 4.091145 5.632925 39 H 13.941906 12.180171 11.882247 5.839039 3.492051 40 H 12.477073 11.273027 10.588443 4.863070 3.493075 41 H 10.060460 8.800974 8.150061 2.481224 5.648194 42 H 3.934327 3.308062 2.069320 4.967469 12.172946 43 H 4.156036 2.792298 2.085226 5.151633 12.515868 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054220 3.612498 1.517850 0.000000 15 C 4.643886 4.113336 2.696291 1.578214 0.000000 16 C 5.019894 5.026225 3.890677 2.589577 1.476068 17 C 5.722302 5.709597 4.983860 3.826417 2.448063 18 C 6.285188 5.841644 5.305665 4.376423 2.812231 19 C 5.786292 4.941139 4.521190 3.907065 2.443120 20 C 4.862683 3.895223 3.188227 2.690089 1.466997 21 C 5.469356 4.784983 2.599134 1.466883 1.586772 22 C 6.605691 6.171352 3.887937 2.619228 2.679640 23 C 8.505090 8.404259 6.089242 4.792302 4.887806 24 C 8.790923 8.375334 6.051310 4.834472 4.712222 25 C 10.188132 9.646286 7.337345 6.189695 5.936758 26 C 11.279253 10.864715 8.500973 7.333024 7.178232 27 C 12.568703 12.057453 9.712221 8.584528 8.343516 28 C 12.871410 12.165559 9.908222 8.852392 8.461402 29 C 11.936535 11.098574 8.937201 7.939758 7.445964 30 C 10.573483 9.795288 7.608299 6.570250 6.117005 31 C 14.266339 13.501980 11.270412 10.247480 9.815250 32 H 1.080245 3.137527 4.463126 4.870423 5.410229 33 H 3.151424 1.079549 2.875714 4.061962 4.424718 34 H 5.110419 5.455745 4.160143 2.758200 2.217381 35 H 7.335762 6.888225 6.353199 5.387878 3.813750 36 H 5.941077 4.879930 2.756721 2.175002 2.211920 37 H 9.280157 9.328804 7.030872 5.733099 5.866242 38 H 11.216613 10.978373 8.584904 7.386919 7.378038 39 H 13.423149 12.993616 10.616760 9.475894 9.293473 40 H 12.357262 11.378023 9.332438 8.420146 7.824417 41 H 9.894180 8.989405 6.914596 5.949777 5.387206 42 H 4.146698 2.666766 1.086037 2.177896 2.916764 43 H 3.904405 3.175917 1.092796 2.119448 3.567871 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785155 2.390194 1.354045 0.000000 20 C 2.439447 2.727618 2.345797 1.339294 0.000000 21 C 2.638984 3.742332 4.076680 3.661501 2.644529 22 C 3.097735 4.147752 4.668011 4.602248 3.857235 23 C 4.748947 5.609998 6.343803 6.642706 6.123825 24 C 4.808053 5.544309 5.973674 6.150936 5.718847 25 C 6.038881 6.588605 6.825934 7.026533 6.757703 26 C 7.156935 7.707708 8.054242 8.350398 8.086727 27 C 8.342156 8.780327 8.992485 9.290740 9.130267 28 C 8.568612 8.887011 8.872290 9.091979 9.040935 29 C 7.669867 7.946232 7.782739 7.900508 7.881825 30 C 6.363613 6.745912 6.682907 6.777715 6.652477 31 C 9.923259 10.164521 10.064252 10.287794 10.312216 32 H 5.544274 6.168055 6.856845 6.517150 5.702508 33 H 5.512138 6.110971 5.997924 4.916382 3.919902 34 H 1.082051 2.112315 3.396578 3.867134 3.430224 35 H 3.310412 2.180517 1.088827 2.160923 3.326602 36 H 3.477728 4.396294 4.396012 3.718036 2.708872 37 H 5.580128 6.386605 7.207316 7.611504 7.135608 38 H 7.261643 7.903475 8.429216 8.778358 8.433439 39 H 9.228131 9.676666 9.959596 10.308082 10.138946 40 H 8.126523 8.297827 7.947338 7.989945 8.069326 41 H 5.770528 6.112009 5.894081 5.864678 5.761138 42 H 4.309607 5.251492 5.279615 4.283268 2.976395 43 H 4.675732 5.871782 6.293814 5.559832 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093810 4.721014 3.028238 2.508316 1.400633 27 C 7.279752 5.973819 4.409478 3.779536 2.421901 28 C 7.451847 6.309451 5.208959 4.270171 2.794366 29 C 6.493205 5.522119 4.950429 3.765462 2.422087 30 C 5.133518 4.137288 3.768417 2.486354 1.400079 31 C 8.830035 7.727390 6.620012 5.705345 4.229554 32 H 6.294360 7.318604 9.048279 9.452937 10.877877 33 H 5.002255 6.455615 8.792028 8.602609 9.778930 34 H 2.952358 3.060895 4.297657 4.659861 5.983227 35 H 4.927923 5.331148 6.761849 6.306788 6.970236 36 H 1.085131 2.130473 4.480402 3.914641 4.954089 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288188 4.840224 2.737291 2.738098 2.162792 39 H 8.220336 6.865029 5.070496 4.653082 3.404440 40 H 6.954329 6.157914 5.889745 4.632839 3.404759 41 H 4.485457 3.744867 4.035458 2.679306 2.147746 42 H 2.758859 4.154228 6.485639 6.219504 7.373706 43 H 3.083527 4.120938 6.096066 6.161582 7.454321 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453843 1.435189 2.454105 3.720310 32 H 11.911980 13.226831 13.596526 12.710789 11.338623 33 H 11.050341 12.175000 12.169238 11.033959 9.785808 34 H 6.956738 8.214968 8.615699 7.862040 6.537104 35 H 8.152223 8.969721 8.756914 7.676599 6.709752 36 H 6.255722 7.326190 7.328997 6.260291 4.972559 37 H 2.922395 4.252342 5.282172 5.303547 4.304213 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613892 9.736811 9.785099 8.719079 7.450778 43 H 8.520689 9.749977 10.035690 9.154721 7.836420 31 32 33 34 35 31 C 0.000000 32 H 15.003786 0.000000 33 H 13.458007 4.167118 0.000000 34 H 10.001873 5.503546 6.081425 0.000000 35 H 9.858358 7.869088 6.991858 4.191336 0.000000 36 H 8.647192 6.863911 4.862937 3.961905 5.183841 37 H 6.621747 9.745275 9.770396 5.003150 7.565861 38 H 4.582882 11.781527 11.256864 6.902122 8.596868 39 H 2.675765 14.044673 13.147273 9.020521 9.924152 40 H 2.676336 13.172107 11.220146 8.442842 7.762818 41 H 4.595761 10.703339 8.914044 6.100004 5.951056 42 H 11.094125 5.195804 2.573369 4.785754 6.274561 43 H 11.400948 4.810927 3.530594 4.753463 7.328222 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591742 2.279547 0.000000 39 H 8.314760 4.705622 2.453690 0.000000 40 H 6.592328 6.321136 4.956646 4.303347 0.000000 41 H 4.196573 4.776436 4.296375 4.955385 2.475203 42 H 2.491537 7.490830 8.824421 10.690714 8.999672 43 H 3.228689 6.971549 8.520703 10.600018 9.613851 41 42 43 41 H 0.000000 42 H 6.659514 0.000000 43 H 7.239275 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259635 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9810435282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9468924267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000006 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2857 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2818 1252. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001299 -0.000000257 -0.000000125 2 9 -0.000000271 -0.000001658 0.000000055 3 9 -0.000001311 0.000001132 0.000000186 4 8 0.000001049 0.000000616 -0.000000131 5 1 0.000001172 0.000000775 -0.000000102 6 7 -0.000000164 0.000002101 -0.000000147 7 7 0.000001059 0.000001391 -0.000000054 8 7 0.000000193 0.000001702 -0.000000069 9 7 0.000000084 -0.000000131 0.000000036 10 7 -0.000000861 -0.000001963 0.000000067 11 6 0.000000611 0.000001582 -0.000000067 12 6 -0.000000357 0.000002061 0.000000053 13 6 0.000000298 0.000001706 -0.000000182 14 6 0.000000374 0.000000788 -0.000000007 15 6 -0.000000384 0.000000465 -0.000000175 16 6 0.000000051 -0.000000503 0.000000087 17 6 -0.000000573 -0.000000926 0.000000123 18 6 -0.000001432 -0.000001104 0.000000116 19 6 -0.000001271 0.000000144 0.000000120 20 6 -0.000000997 0.000000206 0.000000110 21 6 0.000000055 0.000000538 0.000000038 22 6 0.000000378 0.000000039 -0.000000036 23 6 0.000001199 -0.000000692 -0.000000118 24 6 0.000000532 -0.000000570 -0.000000013 25 6 0.000000219 -0.000000862 0.000000006 26 6 0.000000698 -0.000001212 -0.000000073 27 6 0.000000379 -0.000001638 -0.000000030 28 6 -0.000000322 -0.000001466 -0.000000027 29 6 -0.000000748 -0.000000993 -0.000000009 30 6 -0.000000528 -0.000000832 0.000000051 31 6 -0.000000748 -0.000001589 0.000000383 32 1 0.000000977 0.000001417 -0.000000128 33 1 -0.000000800 0.000002399 0.000000006 34 1 0.000000572 -0.000000609 -0.000000011 35 1 -0.000001693 -0.000001295 0.000000107 36 1 -0.000000403 0.000000907 0.000000003 37 1 0.000001653 -0.000001032 -0.000000136 38 1 0.000001269 -0.000001251 -0.000000079 39 1 0.000000757 -0.000001758 -0.000000008 40 1 -0.000001407 -0.000001002 0.000000176 41 1 -0.000000896 -0.000000530 0.000000116 42 1 -0.000000334 0.000001877 -0.000000012 43 1 0.000000621 0.000002026 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000881 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 0.000000079 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 23 50 DE= -1.14D-11 DEPred=-8.54D-12 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00182 0.00336 0.00889 0.01069 Eigenvalues --- 0.01223 0.01475 0.01510 0.01576 0.01796 Eigenvalues --- 0.01855 0.01886 0.01976 0.02032 0.02094 Eigenvalues --- 0.02103 0.02151 0.02155 0.02161 0.02188 Eigenvalues --- 0.02195 0.02212 0.02223 0.02251 0.02370 Eigenvalues --- 0.02436 0.02490 0.02516 0.02566 0.02622 Eigenvalues --- 0.02789 0.03531 0.04499 0.05255 0.05392 Eigenvalues --- 0.05673 0.05827 0.06619 0.06939 0.07408 Eigenvalues --- 0.07608 0.08255 0.09086 0.10089 0.12335 Eigenvalues --- 0.13072 0.14579 0.15745 0.15890 0.15964 Eigenvalues --- 0.15992 0.16000 0.16005 0.16013 0.16105 Eigenvalues --- 0.16676 0.17586 0.17973 0.20235 0.21164 Eigenvalues --- 0.22004 0.22524 0.22729 0.22915 0.23852 Eigenvalues --- 0.24060 0.24263 0.24522 0.24738 0.24985 Eigenvalues --- 0.25004 0.25211 0.25951 0.26607 0.27006 Eigenvalues --- 0.28644 0.29747 0.30637 0.31100 0.31828 Eigenvalues --- 0.32377 0.33268 0.34335 0.34850 0.34985 Eigenvalues --- 0.35079 0.35178 0.35225 0.35359 0.35397 Eigenvalues --- 0.35425 0.35477 0.35655 0.35677 0.35782 Eigenvalues --- 0.35964 0.35977 0.36469 0.40265 0.40601 Eigenvalues --- 0.41988 0.42557 0.43819 0.45807 0.46439 Eigenvalues --- 0.46661 0.47836 0.48510 0.48732 0.49738 Eigenvalues --- 0.50505 0.50995 0.51859 0.52371 0.53567 Eigenvalues --- 0.54925 0.56688 0.57657 0.58155 0.63070 Eigenvalues --- 0.64597 0.66872 1.28253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.29653635D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.75413123D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00015795 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 3.29225 -0.00000 0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 -0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74565 -0.00000 0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.98239 -0.00000 0.00000 0.00001 0.00001 2.98241 R22 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77200 R23 2.78936 -0.00000 0.00000 -0.00001 -0.00001 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 0.00000 -0.00001 -0.00001 2.73221 R29 2.55877 0.00000 0.00000 0.00001 0.00001 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 0.00000 0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 -0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 0.00000 0.00000 0.00000 0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86632 A3 1.79427 -0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 -0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 0.00000 -0.00001 -0.00001 1.92402 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 0.00000 0.00000 1.96292 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00370 0.00000 0.00000 -0.00001 -0.00001 2.00369 A23 2.00859 -0.00000 0.00000 -0.00001 -0.00001 2.00858 A24 2.11375 -0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11353 -0.00000 0.00000 0.00002 0.00002 2.11354 A26 2.02314 0.00000 0.00000 -0.00000 -0.00000 2.02313 A27 2.16536 -0.00000 0.00000 -0.00001 -0.00001 2.16535 A28 1.95420 0.00000 0.00000 0.00001 0.00001 1.95420 A29 2.07611 -0.00000 0.00000 0.00002 0.00002 2.07613 A30 2.09336 -0.00000 0.00000 -0.00001 -0.00001 2.09335 A31 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10184 0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00001 0.00001 2.04537 A38 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05968 A39 2.16492 -0.00000 0.00000 -0.00001 -0.00001 2.16492 A40 2.11430 -0.00000 0.00000 -0.00001 -0.00001 2.11428 A41 2.05770 -0.00000 0.00000 -0.00001 -0.00001 2.05770 A42 2.10985 -0.00000 0.00000 -0.00001 -0.00001 2.10984 A43 2.11161 0.00000 0.00000 0.00001 0.00001 2.11163 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02661 -0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 0.00000 0.00000 0.00001 0.00001 2.12819 A47 1.92587 -0.00000 0.00000 -0.00001 -0.00001 1.92586 A48 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 0.00000 0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19505 A51 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10226 A54 2.24914 -0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99710 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07834 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10745 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08827 A71 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13183 0.00000 0.00000 0.00002 0.00002 3.13185 D3 -0.00739 -0.00000 0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00001 0.00001 3.12312 D5 -0.84887 0.00000 0.00000 0.00002 0.00002 -0.84885 D6 1.67851 -0.00000 0.00000 0.00001 0.00001 1.67852 D7 2.90044 0.00000 0.00000 0.00001 0.00001 2.90044 D8 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11766 -0.00000 0.00000 -0.00002 -0.00002 3.11764 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00003 0.00003 -3.11936 D19 0.02052 -0.00000 0.00000 0.00002 0.00002 0.02054 D20 -0.84135 -0.00000 0.00000 -0.00006 -0.00006 -0.84142 D21 -2.99576 -0.00000 0.00000 -0.00006 -0.00006 -2.99583 D22 1.21455 -0.00000 0.00000 -0.00006 -0.00006 1.21448 D23 2.27157 -0.00000 0.00000 -0.00009 -0.00009 2.27147 D24 0.11716 -0.00000 0.00000 -0.00009 -0.00009 0.11706 D25 -1.95572 -0.00000 0.00000 -0.00010 -0.00010 -1.95581 D26 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 0.00000 -0.00002 -0.00002 -3.12993 D28 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D30 1.17823 -0.00000 0.00000 0.00001 0.00001 1.17824 D31 -1.30601 0.00000 0.00000 0.00003 0.00003 -1.30598 D32 -2.61179 0.00000 0.00000 0.00002 0.00002 -2.61177 D33 -2.99333 -0.00000 0.00000 0.00001 0.00001 -2.99332 D34 0.80562 -0.00000 0.00000 0.00003 0.00003 0.80565 D35 -0.50016 -0.00000 0.00000 0.00002 0.00002 -0.50014 D36 -0.89629 -0.00000 0.00000 0.00002 0.00002 -0.89628 D37 2.90266 -0.00000 0.00000 0.00003 0.00003 2.90269 D38 1.59688 0.00000 0.00000 0.00002 0.00002 1.59690 D39 -0.03236 -0.00000 0.00000 -0.00003 -0.00003 -0.03239 D40 -2.58343 -0.00000 0.00000 -0.00002 -0.00002 -2.58345 D41 2.44212 0.00000 0.00000 -0.00004 -0.00004 2.44208 D42 -0.10895 -0.00000 0.00000 -0.00003 -0.00003 -0.10899 D43 0.08146 -0.00000 0.00000 0.00002 0.00002 0.08148 D44 2.67880 -0.00000 0.00000 0.00001 0.00001 2.67881 D45 -2.40038 -0.00000 0.00000 0.00001 0.00001 -2.40037 D46 0.19696 -0.00000 0.00000 0.00001 0.00001 0.19697 D47 -2.87261 0.00000 0.00000 0.00004 0.00004 -2.87257 D48 0.28530 0.00000 0.00000 0.00003 0.00003 0.28533 D49 -0.25156 0.00000 0.00000 0.00003 0.00003 -0.25153 D50 2.90634 0.00000 0.00000 0.00002 0.00002 2.90637 D51 2.31319 0.00000 0.00000 0.00004 0.00004 2.31323 D52 -0.81209 0.00000 0.00000 0.00004 0.00004 -0.81205 D53 0.01598 -0.00000 0.00000 -0.00006 -0.00006 0.01592 D54 3.06219 -0.00000 0.00000 -0.00004 -0.00004 3.06215 D55 -2.55517 -0.00000 0.00000 -0.00005 -0.00005 -2.55523 D56 0.49104 -0.00000 0.00000 -0.00003 -0.00003 0.49101 D57 1.16964 -0.00000 0.00000 -0.00007 -0.00007 1.16956 D58 -2.06733 -0.00000 0.00000 -0.00006 -0.00006 -2.06739 D59 -0.23756 -0.00000 0.00000 -0.00002 -0.00002 -0.23758 D60 -2.57425 -0.00000 0.00000 -0.00002 -0.00002 -2.57427 D61 2.28078 0.00000 0.00000 0.00000 0.00000 2.28079 D62 -0.05591 0.00000 0.00000 0.00000 0.00000 -0.05590 D63 3.12858 -0.00000 0.00000 -0.00001 -0.00001 3.12857 D64 -0.20734 0.00000 0.00000 -0.00001 -0.00001 -0.20735 D65 -0.02950 -0.00000 0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 -0.00001 -0.00001 -2.85084 D68 0.45756 -0.00000 0.00000 -0.00002 -0.00002 0.45754 D69 0.48154 -0.00000 0.00000 -0.00001 -0.00001 0.48153 D70 -2.49325 -0.00000 0.00000 -0.00002 -0.00002 -2.49327 D71 -0.24881 0.00000 0.00000 0.00001 0.00001 -0.24880 D72 2.71495 0.00000 0.00000 0.00002 0.00002 2.71497 D73 2.79693 0.00000 0.00000 0.00003 0.00003 2.79696 D74 -0.24643 0.00000 0.00000 0.00001 0.00001 -0.24642 D75 -0.04918 -0.00000 0.00000 -0.00011 -0.00011 -0.04929 D76 3.07539 -0.00000 0.00000 -0.00009 -0.00009 3.07530 D77 1.28784 -0.00000 0.00000 -0.00010 -0.00010 1.28774 D78 -1.87077 -0.00000 0.00000 -0.00008 -0.00008 -1.87085 D79 -2.66726 -0.00000 0.00000 -0.00010 -0.00010 -2.66736 D80 0.45731 -0.00000 0.00000 -0.00009 -0.00009 0.45723 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13872 0.00000 0.00000 0.00001 0.00001 3.13873 D83 -3.12206 0.00000 0.00000 -0.00002 -0.00002 -3.12208 D84 0.00940 0.00000 0.00000 -0.00001 -0.00001 0.00940 D85 -2.95245 -0.00000 0.00000 -0.00015 -0.00015 -2.95260 D86 0.18977 -0.00000 0.00000 -0.00015 -0.00015 0.18962 D87 0.19969 -0.00000 0.00000 -0.00016 -0.00016 0.19954 D88 -2.94127 -0.00000 0.00000 -0.00016 -0.00016 -2.94143 D89 -3.13196 -0.00000 0.00000 -0.00001 -0.00001 -3.13196 D90 0.02183 -0.00000 0.00000 -0.00001 -0.00001 0.02181 D91 0.00902 -0.00000 0.00000 -0.00001 -0.00001 0.00901 D92 -3.12039 -0.00000 0.00000 -0.00001 -0.00001 -3.12040 D93 3.13395 0.00000 0.00000 0.00001 0.00001 3.13396 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00641 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00702 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 0.00001 0.00001 3.12478 D100 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01061 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00001 0.00001 3.13397 D104 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000866 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-1.260960D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730699 5.239365 7.315581 2 9 0 -1.079487 8.016805 3.886849 3 9 0 3.945370 9.708279 4.073088 4 8 0 3.113713 5.632052 4.849750 5 1 0 3.280847 5.418295 3.910113 6 7 0 5.201787 7.490113 0.926863 7 7 0 4.345930 6.050941 2.432782 8 7 0 4.955735 7.084473 3.061205 9 7 0 2.068294 7.504071 8.474351 10 7 0 -0.544478 9.412603 15.371849 11 6 0 4.517619 6.343124 1.156084 12 6 0 5.454959 7.929785 2.148971 13 6 0 4.961420 7.152214 4.512551 14 6 0 3.563670 6.915140 5.054728 15 6 0 2.451207 8.030354 4.957224 16 6 0 1.093615 7.559569 4.619482 17 6 0 0.155033 8.435374 4.211211 18 6 0 0.397956 9.853801 4.350726 19 6 0 1.687793 10.265418 4.332270 20 6 0 2.694927 9.394179 4.474877 21 6 0 3.121669 7.536381 6.307899 22 6 0 2.340352 6.870478 7.370296 23 6 0 1.069723 5.464172 8.881101 24 6 0 1.347478 6.719560 9.346856 25 6 0 0.942854 7.281675 10.650196 26 6 0 0.409922 6.470461 11.659993 27 6 0 0.023672 7.013339 12.874765 28 6 0 0.172747 8.387142 13.098331 29 6 0 0.710696 9.207494 12.100654 30 6 0 1.091330 8.653290 10.888619 31 6 0 -0.223803 8.954208 14.355690 32 1 0 4.136339 5.705633 0.371763 33 1 0 5.982188 8.833569 2.414734 34 1 0 0.856526 6.508387 4.717673 35 1 0 -0.441817 10.492365 4.620097 36 1 0 3.768247 8.308264 6.712430 37 1 0 0.512255 4.671961 9.358853 38 1 0 0.302774 5.402277 11.508006 39 1 0 -0.386656 6.377991 13.651192 40 1 0 0.826821 10.270943 12.275985 41 1 0 1.508276 9.282402 10.111493 42 1 0 5.362851 8.117256 4.807545 43 1 0 5.603944 6.360792 4.906272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231398 0.000000 3 F 5.948926 5.305182 0.000000 4 O 2.854339 4.919061 4.232078 0.000000 5 H 3.745956 5.075954 4.344204 0.978030 0.000000 6 N 7.611178 6.963715 4.049392 4.816792 4.108798 7 N 5.598197 5.950973 4.028297 2.745098 1.927991 8 N 5.648451 6.162372 2.988160 2.949825 2.510388 9 N 2.566245 5.587182 5.268118 4.211305 5.162656 10 N 9.353919 11.581870 12.161750 11.763906 12.726311 11 C 6.850154 6.448712 4.490061 4.014940 3.157466 12 C 6.913922 6.762157 3.023925 4.249142 3.759782 13 C 4.685459 6.134458 2.785489 2.416323 2.488721 14 C 3.358491 4.912893 2.985119 1.375061 1.905434 15 C 3.724325 3.689402 2.414467 2.490445 2.933870 16 C 3.613609 2.338416 3.612203 2.801632 3.142012 17 C 4.725919 1.343299 4.000752 4.125547 4.354783 18 C 5.644430 2.402618 3.561237 5.044554 5.308381 19 C 5.844929 3.593396 2.339708 4.875358 5.119632 20 C 5.124628 4.060682 1.350445 3.803881 4.058314 21 C 2.868188 4.872577 3.223353 2.398485 3.203280 22 C 1.742182 5.014357 4.636893 2.912892 3.868621 23 C 1.714141 6.006462 7.028426 4.523038 5.440762 24 C 2.542423 6.114302 6.595006 4.952396 5.915182 25 C 3.988908 7.097404 7.626392 6.409294 7.373405 26 C 4.704675 8.064198 8.974629 7.375149 8.331260 27 C 6.079922 9.110792 10.005595 8.709602 9.670488 28 C 6.765790 9.303583 9.870820 9.180354 10.143850 29 C 6.299474 8.490529 8.669239 8.434091 9.383425 30 C 4.982999 7.358148 7.463913 7.048819 7.997419 31 C 8.196541 10.545499 11.121265 10.608423 11.571315 32 H 7.363499 6.700910 5.455039 4.593860 3.651624 33 H 7.416992 7.259578 2.768372 4.940361 4.604075 34 H 3.020550 2.591089 4.493968 2.424934 2.778090 35 H 6.291222 2.659450 4.490147 6.026374 6.333127 36 H 3.732765 5.618663 2.992914 3.325673 4.054930 37 H 2.445713 6.607909 8.067842 5.293521 6.157181 38 H 4.431923 8.174866 9.332103 7.230944 8.160707 39 H 6.776402 9.925125 11.027118 9.501283 10.452760 40 H 7.123158 8.893410 8.793717 9.049760 9.977888 41 H 4.920645 6.858895 6.525575 6.602153 7.518673 42 H 5.269253 6.508571 2.253893 3.352110 3.524843 43 H 4.697275 6.960593 3.827627 2.595285 2.697668 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354610 0.000000 9 N 8.172120 6.618140 6.149434 0.000000 10 N 15.664391 14.235039 13.683000 7.618697 0.000000 11 C 1.355069 1.320910 2.090700 7.804103 15.399172 12 C 1.323237 2.200125 1.340129 7.187570 14.595769 13 C 3.609585 2.432503 1.452937 4.918317 12.383402 14 C 4.478090 2.869386 2.437346 3.778467 11.382319 15 C 4.909313 3.725703 3.280585 3.576839 10.924704 16 C 5.524250 4.199425 4.191648 3.976568 11.033154 17 C 6.095094 5.139255 5.118025 4.764689 11.225157 18 C 6.355049 5.807474 5.486838 5.031456 11.070140 19 C 5.625590 5.332501 4.734285 4.992660 11.295249 20 C 4.743229 4.251260 3.527671 4.467770 11.368293 21 C 5.769279 4.326879 3.756200 2.409182 9.955704 22 C 7.077399 5.391941 5.045224 1.301689 8.877471 23 C 9.189575 7.256628 7.183151 2.307331 7.766953 24 C 9.292240 7.565857 7.256865 1.377061 6.865312 25 C 10.617210 8.978949 8.586902 2.459751 5.389529 26 C 11.798378 10.040397 9.745798 3.737226 4.831662 27 C 13.030447 11.342096 10.983454 4.876980 3.509229 28 C 13.200020 11.688766 11.194545 5.074850 2.595162 29 C 12.164411 10.800301 10.209761 4.230224 3.509737 30 C 10.839068 9.426867 8.869229 2.846726 4.832368 31 C 14.557266 13.094547 12.565386 6.476631 1.159973 32 H 2.151205 2.100229 3.131406 8.553545 16.144791 33 H 2.151199 3.228109 2.128583 7.335196 14.519624 34 H 5.849386 4.195941 4.458618 4.070921 11.131430 35 H 7.382666 6.887171 6.570954 5.485056 10.806322 36 H 6.016410 4.872845 4.029793 2.577001 9.736771 37 H 10.051474 8.035491 8.076206 3.350290 7.729585 38 H 11.845673 9.956283 9.789192 4.091168 5.632924 39 H 13.941880 12.180191 11.882259 5.839050 3.492053 40 H 12.477015 11.273030 10.588376 4.863050 3.493077 41 H 10.060405 8.800979 8.149996 2.481192 5.648194 42 H 3.934329 3.308064 2.069321 4.967451 12.172879 43 H 4.156054 2.792268 2.085225 5.151611 12.515788 11 12 13 14 15 11 C 0.000000 12 C 2.093304 0.000000 13 C 3.481013 2.536672 0.000000 14 C 4.054213 3.612464 1.517849 0.000000 15 C 4.643863 4.113262 2.696300 1.578221 0.000000 16 C 5.019827 5.026112 3.890667 2.589575 1.476064 17 C 5.722190 5.709436 4.983839 3.826413 2.448059 18 C 6.285079 5.841476 5.305654 4.376425 2.812230 19 C 5.786230 4.941003 4.521192 3.907073 2.443129 20 C 4.862667 3.895133 3.188231 2.690089 1.466996 21 C 5.469345 4.784944 2.599143 1.466882 1.586774 22 C 6.605681 6.171316 3.887940 2.619228 2.679649 23 C 8.505082 8.404231 6.089255 4.792307 4.887800 24 C 8.790918 8.375296 6.051304 4.834472 4.712246 25 C 10.188129 9.646240 7.337324 6.189691 5.936798 26 C 11.279250 10.864693 8.500991 7.333034 7.178246 27 C 12.568700 12.057421 9.712223 8.584533 8.343542 28 C 12.871410 12.165501 9.908182 8.852384 8.461460 29 C 11.936535 11.098493 8.937121 7.939736 7.446047 30 C 10.573483 9.795210 7.608224 6.570229 6.117087 31 C 14.266339 13.501917 11.270365 10.247470 9.815312 32 H 1.080245 3.137527 4.463124 4.870423 5.410218 33 H 3.151425 1.079549 2.875719 4.061917 4.424618 34 H 5.110365 5.455656 4.160137 2.758203 2.217380 35 H 7.335639 6.888051 6.353200 5.387892 3.813758 36 H 5.941069 4.879897 2.756734 2.174999 2.211916 37 H 9.280147 9.328779 7.030887 5.733103 5.866231 38 H 11.216612 10.978380 8.584967 7.386947 7.378027 39 H 13.423145 12.993598 10.616784 9.475905 9.293483 40 H 12.357263 11.377921 9.332325 8.420113 7.824521 41 H 9.894182 8.989306 6.914482 5.949743 5.387321 42 H 4.146701 2.666767 1.086036 2.177897 2.916784 43 H 3.904397 3.175947 1.092796 2.119448 3.567882 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412400 1.445825 0.000000 19 C 2.785167 2.390202 1.354049 0.000000 20 C 2.439448 2.727615 2.345792 1.339296 0.000000 21 C 2.638995 3.742355 4.076711 3.661524 2.644521 22 C 3.097770 4.147811 4.668075 4.602288 3.857233 23 C 4.748963 5.610042 6.343848 6.642728 6.123810 24 C 4.808132 5.544439 5.973807 6.151016 5.718862 25 C 6.038995 6.588794 6.826131 7.026653 6.757736 26 C 7.156981 7.707802 8.054347 8.350459 8.086733 27 C 8.342232 8.780468 8.992639 9.290831 9.130286 28 C 8.568767 8.887269 8.872565 9.092146 9.040989 29 C 7.670086 7.946587 7.783116 7.900741 7.881909 30 C 6.363828 6.746252 6.683265 6.777937 6.652557 31 C 9.923425 10.164800 10.064549 10.287975 10.312275 32 H 5.544219 6.167953 6.856745 6.517103 5.702507 33 H 5.512000 6.110779 5.997715 4.916194 3.919765 34 H 1.082051 2.112315 3.396576 3.867146 3.430227 35 H 3.310415 2.180512 1.088827 2.160923 3.326600 36 H 3.477734 4.396312 4.396042 3.718051 2.708850 37 H 5.580134 6.386635 7.207348 7.611516 7.135588 38 H 7.261618 7.903463 8.429222 8.778360 8.433420 39 H 9.228169 9.676750 9.959695 10.308139 10.138949 40 H 8.126793 8.298265 7.947808 7.990239 8.069437 41 H 5.770813 6.112451 5.894552 5.864978 5.761256 42 H 4.309613 5.251493 5.279626 4.283286 2.976411 43 H 4.675723 5.871765 6.293811 5.559840 4.224917 21 22 23 24 25 21 C 0.000000 22 C 1.477353 0.000000 23 C 3.889203 2.423783 0.000000 24 C 3.612508 2.217062 1.367507 0.000000 25 C 4.864941 3.588848 2.539509 1.475936 0.000000 26 C 6.093822 4.721024 3.028233 2.508319 1.400633 27 C 7.279759 5.973826 4.409478 3.779538 2.421902 28 C 7.451839 6.309451 5.208968 4.270174 2.794368 29 C 6.493182 5.522111 4.950442 3.765462 2.422087 30 C 5.133493 4.137278 3.768431 2.486354 1.400079 31 C 8.830026 7.727390 6.620022 5.705348 4.229556 32 H 6.294355 7.318600 9.048275 9.452941 10.877888 33 H 5.002200 6.455563 8.791988 8.602552 9.778860 34 H 2.952366 3.060924 4.297670 4.659932 5.983331 35 H 4.927977 5.331241 6.761925 6.306972 6.970505 36 H 1.085132 2.130470 4.480404 3.914627 4.954062 37 H 4.931761 3.482782 1.080100 2.211426 2.943397 38 H 6.288218 4.840246 2.737275 2.738103 2.162793 39 H 8.220350 6.865039 5.070490 4.653084 3.404441 40 H 6.954294 6.157900 5.889761 4.632839 3.404759 41 H 4.485416 3.744849 4.035477 2.679307 2.147746 42 H 2.758872 4.154232 6.485650 6.219495 7.373679 43 H 3.083546 4.120950 6.096093 6.161575 7.454291 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788548 2.426019 1.399188 0.000000 30 C 2.413313 2.788209 2.407792 1.386021 0.000000 31 C 3.719864 2.453845 1.435189 2.454105 3.720311 32 H 11.911981 13.226836 13.596547 12.710820 11.338652 33 H 11.050305 12.174950 12.169148 11.033834 9.785689 34 H 6.956773 8.215033 8.615840 7.862242 6.537301 35 H 8.152380 8.969941 8.757289 7.677103 6.710224 36 H 6.255737 7.326189 7.328955 6.260207 4.972472 37 H 2.922382 4.252341 5.282190 5.303575 4.304241 38 H 1.084250 2.131067 3.384591 3.872636 3.402139 39 H 2.146616 1.083916 2.157608 3.407996 3.872110 40 H 3.872585 3.408162 2.157029 1.084043 2.147452 41 H 3.392823 3.871481 3.392098 2.144412 1.083305 42 H 8.613912 9.736812 9.785047 8.718979 7.450683 43 H 8.520718 9.749982 10.035628 9.154601 7.836307 31 32 33 34 35 31 C 0.000000 32 H 15.003810 0.000000 33 H 13.457909 4.167118 0.000000 34 H 10.002026 5.503501 6.081317 0.000000 35 H 9.858764 7.868969 6.991643 4.191336 0.000000 36 H 8.647146 6.863908 4.862887 3.961909 5.183897 37 H 6.621767 9.745268 9.770360 5.003152 7.565922 38 H 4.582881 11.781518 11.256869 6.902082 8.596901 39 H 2.675768 14.044671 13.147244 9.020546 9.924303 40 H 2.676336 13.172148 11.219988 8.443091 7.763446 41 H 4.595761 10.703380 8.913891 6.100264 5.951664 42 H 11.094064 5.195808 2.573369 4.785760 6.274588 43 H 11.400875 4.810911 3.530646 4.753454 7.328235 36 37 38 39 40 36 H 0.000000 37 H 5.552273 0.000000 38 H 6.591799 2.279496 0.000000 39 H 8.314781 4.705608 2.453686 0.000000 40 H 6.592211 6.321172 4.956645 4.303347 0.000000 41 H 4.196433 4.776473 4.296377 4.955384 2.475201 42 H 2.491552 7.490844 8.824492 10.690741 8.999530 43 H 3.228721 6.971579 8.520801 10.600057 9.613681 41 42 43 41 H 0.000000 42 H 6.659368 0.000000 43 H 7.239105 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259603 0.0643833 0.0619698 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9795848500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9454337759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000044 -0.000048 0.000029 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3449 2679. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1698 218. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 5 cycles NFock= 5 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 0.000001426 -0.000000588 0.000000063 2 9 -0.000000087 -0.000001524 0.000000137 3 9 -0.000000817 0.000001229 -0.000000216 4 8 0.000001537 0.000000893 -0.000000681 5 1 0.000001165 0.000000955 0.000000405 6 7 0.000000428 0.000002423 -0.000000245 7 7 0.000000528 0.000001243 -0.000000031 8 7 0.000000131 0.000001679 -0.000000341 9 7 0.000000257 0.000000051 -0.000000101 10 7 -0.000001017 -0.000001683 0.000000454 11 6 0.000000570 0.000001554 0.000000497 12 6 -0.000000185 0.000002024 -0.000000599 13 6 0.000000369 0.000002205 -0.000000171 14 6 -0.000001255 -0.000000833 0.000000285 15 6 0.000000757 0.000001157 0.000000010 16 6 -0.000000347 -0.000000191 -0.000000036 17 6 -0.000000581 -0.000001994 -0.000000008 18 6 -0.000001202 0.000000091 0.000000191 19 6 -0.000001975 -0.000000053 0.000000046 20 6 -0.000001481 -0.000000327 0.000000346 21 6 0.000000754 0.000000996 -0.000000342 22 6 -0.000000069 0.000000287 0.000000094 23 6 0.000001224 -0.000000899 -0.000000258 24 6 0.000000477 -0.000000688 -0.000000008 25 6 0.000000157 -0.000000900 0.000000005 26 6 0.000000747 -0.000001505 -0.000000075 27 6 0.000000261 -0.000001344 0.000000416 28 6 -0.000000387 -0.000001343 0.000000109 29 6 -0.000000799 -0.000000807 0.000000178 30 6 -0.000000610 -0.000000687 0.000000119 31 6 -0.000000397 -0.000002281 -0.000000549 32 1 0.000000940 0.000001459 0.000000021 33 1 -0.000000760 0.000002181 0.000000181 34 1 0.000000690 -0.000000537 -0.000000133 35 1 -0.000001624 -0.000001551 0.000000275 36 1 -0.000000389 0.000000627 0.000000238 37 1 0.000001603 -0.000000890 -0.000000126 38 1 0.000001348 -0.000001161 -0.000000059 39 1 0.000000842 -0.000001733 -0.000000128 40 1 -0.000001460 -0.000001123 0.000000097 41 1 -0.000000940 -0.000000530 0.000000098 42 1 -0.000000343 0.000001938 0.000000034 43 1 0.000000518 0.000002181 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000172 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 23 51 DE= 1.34D-10 DEPred=-1.26D-10 R=-1.06D+00 Trust test=-1.06D+00 RLast= 4.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00170 0.00256 0.00857 0.01061 Eigenvalues --- 0.01203 0.01449 0.01531 0.01564 0.01794 Eigenvalues --- 0.01857 0.01886 0.01988 0.02030 0.02093 Eigenvalues --- 0.02103 0.02149 0.02151 0.02159 0.02188 Eigenvalues --- 0.02196 0.02212 0.02224 0.02249 0.02373 Eigenvalues --- 0.02437 0.02492 0.02512 0.02561 0.02616 Eigenvalues --- 0.02795 0.03538 0.04381 0.05247 0.05365 Eigenvalues --- 0.05636 0.05818 0.06614 0.06798 0.07378 Eigenvalues --- 0.07532 0.08231 0.09085 0.09980 0.12256 Eigenvalues --- 0.13205 0.14543 0.15763 0.15881 0.15963 Eigenvalues --- 0.15993 0.16000 0.16005 0.16015 0.16110 Eigenvalues --- 0.16594 0.17537 0.18004 0.20235 0.21202 Eigenvalues --- 0.22004 0.22336 0.22752 0.22917 0.23856 Eigenvalues --- 0.24071 0.24274 0.24529 0.24722 0.24986 Eigenvalues --- 0.25005 0.25201 0.25951 0.26625 0.27106 Eigenvalues --- 0.28555 0.29772 0.30697 0.30875 0.31827 Eigenvalues --- 0.32282 0.33293 0.34344 0.34823 0.34985 Eigenvalues --- 0.35062 0.35176 0.35220 0.35354 0.35394 Eigenvalues --- 0.35425 0.35475 0.35674 0.35677 0.35788 Eigenvalues --- 0.35961 0.35976 0.36413 0.40228 0.40547 Eigenvalues --- 0.42011 0.42558 0.44006 0.45797 0.46444 Eigenvalues --- 0.46655 0.47840 0.48450 0.48817 0.49738 Eigenvalues --- 0.50563 0.51180 0.51639 0.52329 0.53607 Eigenvalues --- 0.54994 0.56736 0.57682 0.58241 0.63053 Eigenvalues --- 0.64617 0.66634 1.28278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.86078555D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40181 0.59819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 -0.00000 0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R12 2.74565 0.00000 0.00000 -0.00000 0.00000 2.74565 R13 2.45984 0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 0.00000 0.00000 -0.00000 0.00000 2.05231 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.98241 -0.00000 -0.00001 0.00000 -0.00000 2.98240 R22 2.77200 -0.00000 0.00000 -0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 -0.00000 0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99857 0.00000 -0.00000 0.00000 -0.00000 2.99857 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73221 0.00000 0.00000 -0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 -0.00000 0.00000 -0.00000 2.05758 R31 2.53090 0.00000 -0.00000 0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 -0.00000 0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 0.00000 -0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86632 -0.00000 -0.00000 0.00000 -0.00000 1.86632 A3 1.79427 -0.00000 -0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 0.00000 -0.00000 0.00000 2.09525 A7 2.27719 0.00000 -0.00000 0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92402 0.00000 0.00000 0.00000 0.00000 1.92402 A16 1.89041 -0.00000 -0.00000 0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A18 1.96292 0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 -0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00369 0.00000 0.00001 0.00000 0.00001 2.00369 A23 2.00858 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11376 -0.00000 -0.00000 -0.00000 -0.00001 2.11375 A25 2.11354 -0.00000 -0.00001 -0.00000 -0.00001 2.11353 A26 2.02313 -0.00000 0.00000 -0.00000 0.00000 2.02313 A27 2.16535 0.00000 0.00000 0.00000 0.00001 2.16536 A28 1.95420 -0.00000 -0.00000 0.00000 -0.00000 1.95420 A29 2.07613 -0.00000 -0.00001 -0.00000 -0.00001 2.07611 A30 2.09335 0.00000 0.00001 0.00000 0.00001 2.09335 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00001 0.00000 -0.00000 2.04537 A38 2.05968 -0.00000 0.00000 -0.00000 0.00000 2.05968 A39 2.16492 0.00000 0.00000 -0.00000 0.00000 2.16492 A40 2.11428 0.00000 0.00001 -0.00000 0.00001 2.11429 A41 2.05770 0.00000 0.00000 -0.00000 0.00000 2.05770 A42 2.10984 -0.00000 0.00000 -0.00000 0.00000 2.10984 A43 2.11163 0.00000 -0.00001 0.00000 -0.00001 2.11162 A44 2.19299 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02661 A46 2.12819 0.00000 -0.00001 -0.00000 -0.00001 2.12819 A47 1.92586 -0.00000 0.00001 0.00000 0.00001 1.92587 A48 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A49 1.99239 0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19505 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 -0.00000 0.00000 -0.00000 1.93171 A53 2.10226 0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99710 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07834 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10745 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 0.00000 -0.00000 -0.00000 -0.00000 2.09354 A70 2.08827 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 -0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14138 D1 0.00638 0.00000 -0.00000 0.00000 -0.00000 0.00638 D2 3.13185 -0.00000 -0.00001 -0.00000 -0.00001 3.13184 D3 -0.00739 -0.00000 0.00000 -0.00000 0.00000 -0.00739 D4 3.12312 -0.00000 -0.00001 -0.00000 -0.00001 3.12311 D5 -0.84885 0.00000 -0.00001 0.00001 0.00000 -0.84885 D6 1.67852 -0.00000 -0.00001 0.00001 0.00001 1.67852 D7 2.90044 0.00000 -0.00000 0.00001 0.00001 2.90045 D8 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 0.00000 -0.00000 3.13457 D10 0.00694 0.00000 -0.00000 0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13287 D12 -0.00079 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D13 3.11764 0.00000 0.00001 -0.00000 0.00001 3.11765 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 0.00000 0.00000 -0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 -0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11936 -0.00000 -0.00001 0.00000 -0.00001 -3.11937 D19 0.02054 0.00000 -0.00001 0.00001 -0.00001 0.02053 D20 -0.84142 0.00000 0.00004 -0.00002 0.00002 -0.84140 D21 -2.99583 0.00000 0.00004 -0.00002 0.00002 -2.99581 D22 1.21448 0.00000 0.00004 -0.00002 0.00002 1.21450 D23 2.27147 0.00000 0.00006 -0.00002 0.00003 2.27151 D24 0.11706 0.00000 0.00006 -0.00002 0.00003 0.11710 D25 -1.95581 0.00000 0.00006 -0.00002 0.00003 -1.95578 D26 -0.00346 -0.00000 0.00000 -0.00000 0.00000 -0.00346 D27 -3.12993 0.00000 0.00001 0.00000 0.00001 -3.12992 D28 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13478 -0.00000 0.00000 -0.00000 0.00000 -3.13477 D30 1.17824 -0.00000 -0.00001 -0.00001 -0.00001 1.17822 D31 -1.30598 -0.00000 -0.00002 -0.00001 -0.00002 -1.30600 D32 -2.61177 -0.00000 -0.00001 -0.00000 -0.00002 -2.61178 D33 -2.99332 0.00000 -0.00001 -0.00000 -0.00001 -2.99333 D34 0.80565 -0.00000 -0.00002 -0.00000 -0.00002 0.80563 D35 -0.50014 0.00000 -0.00001 -0.00000 -0.00001 -0.50016 D36 -0.89628 0.00000 -0.00001 -0.00001 -0.00001 -0.89629 D37 2.90269 -0.00000 -0.00002 -0.00000 -0.00002 2.90267 D38 1.59690 0.00000 -0.00001 -0.00000 -0.00002 1.59689 D39 -0.03239 0.00000 0.00002 0.00000 0.00002 -0.03237 D40 -2.58345 0.00000 0.00001 0.00000 0.00001 -2.58344 D41 2.44208 0.00000 0.00002 0.00000 0.00002 2.44210 D42 -0.10899 0.00000 0.00002 -0.00000 0.00002 -0.10897 D43 0.08148 -0.00000 -0.00001 -0.00000 -0.00002 0.08146 D44 2.67881 -0.00000 -0.00001 -0.00000 -0.00001 2.67880 D45 -2.40037 0.00000 -0.00001 -0.00001 -0.00001 -2.40038 D46 0.19697 -0.00000 -0.00000 -0.00000 -0.00001 0.19696 D47 -2.87257 -0.00000 -0.00003 0.00000 -0.00002 -2.87259 D48 0.28533 -0.00000 -0.00002 -0.00000 -0.00002 0.28531 D49 -0.25153 -0.00000 -0.00002 0.00000 -0.00001 -0.25155 D50 2.90637 -0.00000 -0.00001 0.00000 -0.00001 2.90636 D51 2.31323 0.00000 -0.00003 0.00000 -0.00002 2.31321 D52 -0.81205 0.00000 -0.00002 0.00000 -0.00002 -0.81207 D53 0.01592 -0.00000 0.00004 -0.00000 0.00003 0.01595 D54 3.06215 -0.00000 0.00003 -0.00000 0.00002 3.06217 D55 -2.55523 0.00000 0.00003 -0.00001 0.00003 -2.55520 D56 0.49101 0.00000 0.00002 -0.00000 0.00002 0.49102 D57 1.16956 0.00000 0.00004 -0.00001 0.00004 1.16960 D58 -2.06739 0.00000 0.00003 -0.00000 0.00003 -2.06736 D59 -0.23758 0.00000 0.00001 -0.00000 0.00001 -0.23757 D60 -2.57427 0.00000 0.00001 -0.00000 0.00001 -2.57426 D61 2.28079 0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05590 -0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12857 0.00000 0.00000 -0.00000 0.00000 3.12857 D64 -0.20735 -0.00000 0.00001 -0.00000 0.00000 -0.20735 D65 -0.02950 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85084 -0.00000 0.00001 -0.00000 0.00001 -2.85084 D68 0.45754 0.00000 0.00001 -0.00000 0.00001 0.45755 D69 0.48153 0.00000 0.00001 -0.00000 0.00000 0.48154 D70 -2.49327 0.00000 0.00001 -0.00000 0.00001 -2.49326 D71 -0.24880 -0.00000 -0.00001 0.00000 -0.00000 -0.24881 D72 2.71497 -0.00000 -0.00001 0.00000 -0.00001 2.71497 D73 2.79696 -0.00000 -0.00002 0.00000 -0.00002 2.79694 D74 -0.24642 -0.00000 -0.00001 0.00000 -0.00001 -0.24643 D75 -0.04929 0.00000 0.00007 0.00001 0.00008 -0.04922 D76 3.07530 0.00000 0.00006 0.00001 0.00006 3.07536 D77 1.28774 0.00000 0.00006 0.00001 0.00007 1.28781 D78 -1.87085 0.00000 0.00005 0.00001 0.00005 -1.87080 D79 -2.66736 0.00000 0.00006 0.00001 0.00007 -2.66730 D80 0.45723 0.00000 0.00005 0.00001 0.00006 0.45728 D81 0.00725 0.00000 -0.00000 0.00000 -0.00000 0.00725 D82 3.13873 0.00000 -0.00001 0.00000 -0.00001 3.13872 D83 -3.12208 0.00000 0.00001 0.00000 0.00001 -3.12206 D84 0.00940 0.00000 0.00001 0.00000 0.00001 0.00940 D85 -2.95260 0.00000 0.00009 0.00003 0.00012 -2.95248 D86 0.18962 0.00000 0.00009 0.00003 0.00012 0.18973 D87 0.19954 0.00000 0.00009 0.00003 0.00012 0.19966 D88 -2.94143 0.00000 0.00009 0.00003 0.00012 -2.94131 D89 -3.13196 -0.00000 0.00000 -0.00000 0.00000 -3.13196 D90 0.02181 0.00000 0.00001 0.00000 0.00001 0.02182 D91 0.00901 -0.00000 0.00000 0.00000 0.00000 0.00901 D92 -3.12040 0.00000 0.00001 0.00000 0.00001 -3.12039 D93 3.13396 0.00000 -0.00000 0.00000 -0.00000 3.13396 D94 -0.00641 0.00000 -0.00000 0.00000 -0.00000 -0.00642 D95 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12478 -0.00000 -0.00001 -0.00000 -0.00001 3.12477 D100 -0.01061 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 0.00000 -0.00000 0.00000 -0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 -0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000621 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-1.797468D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730766 5.239333 7.315598 2 9 0 -1.079498 8.016936 3.887009 3 9 0 3.945409 9.708257 4.073049 4 8 0 3.113683 5.632047 4.849720 5 1 0 3.280800 5.418300 3.910079 6 7 0 5.201791 7.490069 0.926829 7 7 0 4.345875 6.050931 2.432747 8 7 0 4.955721 7.084439 3.061170 9 7 0 2.068310 7.504062 8.474342 10 7 0 -0.544601 9.412620 15.371781 11 6 0 4.517577 6.343108 1.156051 12 6 0 5.454980 7.929730 2.148937 13 6 0 4.961419 7.152175 4.512517 14 6 0 3.563671 6.915121 5.054711 15 6 0 2.451240 8.030366 4.957246 16 6 0 1.093622 7.559624 4.619543 17 6 0 0.155046 8.435463 4.211330 18 6 0 0.398014 9.853882 4.350870 19 6 0 1.687861 10.265457 4.332363 20 6 0 2.694979 9.394190 4.474907 21 6 0 3.121715 7.536356 6.307901 22 6 0 2.340389 6.870459 7.370297 23 6 0 1.069774 5.464149 8.881110 24 6 0 1.347502 6.719548 9.346850 25 6 0 0.942850 7.281670 10.650177 26 6 0 0.410054 6.470433 11.660027 27 6 0 0.023773 7.013316 12.874787 28 6 0 0.172682 8.387148 13.098287 29 6 0 0.710497 9.207525 12.100556 30 6 0 1.091163 8.653315 10.888535 31 6 0 -0.223901 8.954219 14.355633 32 1 0 4.136271 5.705632 0.371730 33 1 0 5.982247 8.833492 2.414702 34 1 0 0.856512 6.508446 4.717718 35 1 0 -0.441728 10.492462 4.620298 36 1 0 3.768324 8.308210 6.712434 37 1 0 0.512308 4.671940 9.358866 38 1 0 0.303045 5.402228 11.508092 39 1 0 -0.386447 6.377952 13.651256 40 1 0 0.826492 10.270996 12.275837 41 1 0 1.508007 9.282443 10.111368 42 1 0 5.362868 8.117209 4.807511 43 1 0 5.603935 6.360741 4.906229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231432 0.000000 3 F 5.948953 5.305174 0.000000 4 O 2.854336 4.919073 4.232077 0.000000 5 H 3.745957 5.075987 4.344191 0.978030 0.000000 6 N 7.611188 6.963824 4.049390 4.816796 4.108797 7 N 5.598188 5.951028 4.028275 2.745090 1.927982 8 N 5.648442 6.162421 2.988151 2.949824 2.510384 9 N 2.566246 5.587071 5.268145 4.211309 5.162657 10 N 9.353914 11.581625 12.161782 11.763908 12.726308 11 C 6.850157 6.448805 4.490043 4.014937 3.157461 12 C 6.913927 6.762241 3.023933 4.249147 3.759782 13 C 4.685439 6.134473 2.785492 2.416325 2.488722 14 C 3.358484 4.912896 2.985129 1.375060 1.905432 15 C 3.724348 3.689404 2.414469 2.490447 2.933874 16 C 3.613643 2.338416 3.612198 2.801639 3.142031 17 C 4.725951 1.343298 4.000747 4.125556 4.354809 18 C 5.644457 2.402619 3.561236 5.044561 5.308402 19 C 5.844951 3.593392 2.339709 4.875359 5.119640 20 C 5.124653 4.060681 1.350445 3.803883 4.058315 21 C 2.868188 4.872563 3.223382 2.398488 3.203282 22 C 1.742183 5.014313 4.636920 2.912894 3.868623 23 C 1.714141 6.006424 7.028455 4.523036 5.440761 24 C 2.542423 6.114198 6.595034 4.952396 5.915181 25 C 3.988906 7.097250 7.626421 6.409296 7.373404 26 C 4.704673 8.064134 8.974657 7.375146 8.331258 27 C 6.079920 9.110687 10.005625 8.709601 9.670486 28 C 6.765786 9.303368 9.870851 9.180355 10.143846 29 C 6.299470 8.490227 8.669271 8.434096 9.383422 30 C 4.982995 7.357860 7.463944 7.048824 7.997417 31 C 8.196535 10.545266 11.121297 10.608424 11.571311 32 H 7.363504 6.701012 5.455017 4.593855 3.651617 33 H 7.416997 7.259663 2.768401 4.940367 4.604075 34 H 3.020587 2.591091 4.493960 2.424937 2.778106 35 H 6.291243 2.659453 4.490149 6.026377 6.333147 36 H 3.732754 5.618652 2.992965 3.325674 4.054930 37 H 2.445715 6.607879 8.067871 5.293520 6.157182 38 H 4.431921 8.174902 9.332125 7.230934 8.160703 39 H 6.776401 9.925075 11.027147 9.501280 10.452759 40 H 7.123154 8.893033 8.793751 9.049768 9.977886 41 H 4.920639 6.858523 6.525606 6.602161 7.518669 42 H 5.269234 6.508568 2.253898 3.352111 3.524841 43 H 4.697238 6.960608 3.827631 2.595293 2.697678 6 7 8 9 10 6 N 0.000000 7 N 2.252000 0.000000 8 N 2.186435 1.354610 0.000000 9 N 8.172138 6.618138 6.149443 0.000000 10 N 15.664414 14.235038 13.683022 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804108 15.399173 12 C 1.323236 2.200125 1.340129 7.187591 14.595806 13 C 3.609586 2.432504 1.452937 4.918329 12.383436 14 C 4.478104 2.869383 2.437350 3.778469 11.382326 15 C 4.909350 3.725708 3.280595 3.576813 10.924662 16 C 5.524313 4.199450 4.191674 3.976504 11.033041 17 C 6.095191 5.139299 5.118067 4.764594 11.224972 18 C 6.355151 5.807516 5.486878 5.031358 11.069947 19 C 5.625668 5.332524 4.734312 4.992598 11.295131 20 C 4.743273 4.251266 3.527684 4.467749 11.368249 21 C 5.769298 4.326878 3.756203 2.409185 9.955710 22 C 7.077416 5.391938 5.045227 1.301689 8.877471 23 C 9.189586 7.256620 7.183148 2.307332 7.766946 24 C 9.292255 7.565852 7.256870 1.377061 6.865310 25 C 10.617227 8.978945 8.586912 2.459752 5.389527 26 C 11.798387 10.040386 9.745790 3.737217 4.831661 27 C 13.030459 11.342088 10.983453 4.876975 3.509229 28 C 13.200041 11.688763 11.194562 5.074851 2.595162 29 C 12.164439 10.800305 10.209795 4.230234 3.509736 30 C 10.839095 9.426871 8.869262 2.846740 4.832367 31 C 14.557288 13.094546 12.565406 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553545 16.144778 33 H 2.151200 3.228109 2.128582 7.335225 14.519678 34 H 5.849434 4.195959 4.458636 4.070863 11.131325 35 H 7.382777 6.887215 6.570994 5.484932 10.806064 36 H 6.016428 4.872843 4.029796 2.577017 9.736803 37 H 10.051486 8.035482 8.076203 3.350290 7.729570 38 H 11.845671 9.956262 9.789163 4.091150 5.632925 39 H 13.941889 12.180179 11.882247 5.839041 3.492052 40 H 12.477051 11.273040 10.588426 4.863066 3.493075 41 H 10.060438 8.800988 8.150045 2.481217 5.648194 42 H 3.934329 3.308064 2.069321 4.967465 12.172924 43 H 4.156047 2.792276 2.085225 5.151626 12.515840 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481013 2.536672 0.000000 14 C 4.054218 3.612479 1.517850 0.000000 15 C 4.643886 4.113293 2.696294 1.578219 0.000000 16 C 5.019876 5.026163 3.890672 2.589576 1.476066 17 C 5.722268 5.709512 4.983850 3.826415 2.448061 18 C 6.285157 5.841556 5.305659 4.376425 2.812231 19 C 5.786284 4.941068 4.521191 3.907071 2.443125 20 C 4.862692 3.895174 3.188228 2.690090 1.466996 21 C 5.469354 4.784961 2.599136 1.466882 1.586774 22 C 6.605687 6.171331 3.887939 2.619228 2.679643 23 C 8.505084 8.404241 6.089247 4.792303 4.887804 24 C 8.790920 8.375313 6.051309 4.834471 4.712230 25 C 10.188131 9.646263 7.337339 6.189694 5.936771 26 C 11.279250 10.864698 8.500976 7.333024 7.178238 27 C 12.568701 12.057433 9.712219 8.584528 8.343527 28 C 12.871411 12.165532 9.908209 8.852389 8.461422 29 C 11.936539 11.098541 8.937178 7.939752 7.445990 30 C 10.573486 9.795256 7.608279 6.570245 6.117030 31 C 14.266341 13.501951 11.270396 10.247476 9.815272 32 H 1.080245 3.137527 4.463124 4.870426 5.410238 33 H 3.151424 1.079549 2.875716 4.061934 4.424653 34 H 5.110402 5.455694 4.160139 2.758199 2.217380 35 H 7.335725 6.888134 6.353199 5.387886 3.813754 36 H 5.941078 4.879914 2.756725 2.175001 2.211920 37 H 9.280149 9.328788 7.030879 5.733100 5.866238 38 H 11.216607 10.978364 8.584919 7.386924 7.378037 39 H 13.423145 12.993600 10.616763 9.475895 9.293479 40 H 12.357268 11.377985 9.332407 8.420138 7.824449 41 H 9.894186 8.989368 6.914567 5.949769 5.387240 42 H 4.146700 2.666768 1.086036 2.177897 2.916768 43 H 3.904397 3.175936 1.092796 2.119448 3.567875 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445827 0.000000 19 C 2.785162 2.390199 1.354047 0.000000 20 C 2.439447 2.727616 2.345794 1.339295 0.000000 21 C 2.638988 3.742342 4.076695 3.661514 2.644527 22 C 3.097746 4.147774 4.668038 4.602266 3.857232 23 C 4.748951 5.610015 6.343823 6.642717 6.123818 24 C 4.808079 5.544356 5.973726 6.150968 5.718850 25 C 6.038919 6.588674 6.826009 7.026579 6.757712 26 C 7.156956 7.707753 8.054294 8.350429 8.086730 27 C 8.342187 8.780388 8.992554 9.290781 9.130274 28 C 8.568665 8.887105 8.872395 9.092042 9.040951 29 C 7.669937 7.946351 7.782870 7.900588 7.881849 30 C 6.363680 6.746023 6.683029 6.777790 6.652499 31 C 9.923317 10.164624 10.064366 10.287863 10.312235 32 H 5.544269 6.168035 6.856828 6.517157 5.702530 33 H 5.512053 6.110857 5.997800 4.916269 3.919816 34 H 1.082051 2.112315 3.396577 3.867140 3.430224 35 H 3.310414 2.180514 1.088827 2.160923 3.326601 36 H 3.477730 4.396303 4.396029 3.718047 2.708865 37 H 5.580129 6.386616 7.207331 7.611511 7.135599 38 H 7.261644 7.903489 8.429239 8.778371 8.433434 39 H 9.228153 9.676713 9.959652 10.308115 10.138949 40 H 8.126607 8.297969 7.947496 7.990042 8.069359 41 H 5.770612 6.112145 5.894232 5.864773 5.761171 42 H 4.309605 5.251488 5.279615 4.283271 2.976397 43 H 4.675728 5.871775 6.293812 5.559835 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367507 0.000000 25 C 4.864944 3.588847 2.539506 1.475936 0.000000 26 C 6.093812 4.721016 3.028237 2.508317 1.400633 27 C 7.279753 5.973820 4.409478 3.779537 2.421901 28 C 7.451844 6.309451 5.208962 4.270172 2.794366 29 C 6.493200 5.522118 4.950433 3.765462 2.422087 30 C 5.133512 4.137286 3.768420 2.486354 1.400079 31 C 8.830032 7.727390 6.620014 5.705345 4.229554 32 H 6.294363 7.318604 9.048274 9.452938 10.877882 33 H 5.002220 6.455583 8.792002 8.602575 9.778892 34 H 2.952359 3.060902 4.297658 4.659882 5.983260 35 H 4.927950 5.331190 6.761885 6.306863 6.970344 36 H 1.085131 2.130472 4.480403 3.914636 4.954080 37 H 4.931762 3.482783 1.080100 2.211424 2.943390 38 H 6.288194 4.840229 2.737287 2.738099 2.162792 39 H 8.220339 6.865031 5.070495 4.653083 3.404440 40 H 6.954321 6.157911 5.889749 4.632840 3.404759 41 H 4.485447 3.744863 4.035462 2.679306 2.147746 42 H 2.758863 4.154231 6.485645 6.219503 7.373699 43 H 3.083532 4.120943 6.096078 6.161581 7.454312 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911980 13.226833 13.596537 12.710805 11.338637 33 H 11.050313 12.174968 12.169193 11.033904 9.785756 34 H 6.956753 8.214993 8.615745 7.862102 6.537162 35 H 8.152302 8.969823 8.757062 7.676780 6.709918 36 H 6.255723 7.326186 7.328983 6.260266 4.972535 37 H 2.922392 4.252342 5.282176 5.303553 4.304220 38 H 1.084250 2.131069 3.384592 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613896 9.736809 9.785083 8.719051 7.450753 43 H 8.520693 9.749974 10.035669 9.154685 7.836388 31 32 33 34 35 31 C 0.000000 32 H 15.003798 0.000000 33 H 13.457960 4.167118 0.000000 34 H 10.001924 5.503540 6.081356 0.000000 35 H 9.858518 7.869063 6.991731 4.191336 0.000000 36 H 8.647177 6.863915 4.862909 3.961905 5.183872 37 H 6.621752 9.745268 9.770372 5.003147 7.565890 38 H 4.582882 11.781521 11.256849 6.902116 8.596911 39 H 2.675766 14.044672 13.147247 9.020536 9.924236 40 H 2.676336 13.172128 11.220082 8.442917 7.763035 41 H 4.595761 10.703359 8.913981 6.100079 5.951257 42 H 11.094106 5.195806 2.573369 4.785753 6.274569 43 H 11.400922 4.810913 3.530626 4.753460 7.328227 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591754 2.279535 0.000000 39 H 8.314762 4.705619 2.453689 0.000000 40 H 6.592295 6.321144 4.956646 4.303347 0.000000 41 H 4.196536 4.776444 4.296376 4.955385 2.475202 42 H 2.491542 7.490838 8.824438 10.690719 8.999633 43 H 3.228697 6.971564 8.520726 10.600023 9.613802 41 42 43 41 H 0.000000 42 H 6.659476 0.000000 43 H 7.239229 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259623 0.0643838 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9804847661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9463336750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000053 0.000051 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2165 429. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3225 3100. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001310 -0.000000234 -0.000000094 2 9 -0.000000285 -0.000001663 0.000000072 3 9 -0.000001307 0.000001094 0.000000064 4 8 0.000001117 0.000000685 -0.000000138 5 1 0.000001160 0.000000776 -0.000000119 6 7 0.000000001 0.000001893 -0.000000003 7 7 0.000000720 0.000001518 -0.000000182 8 7 0.000000124 0.000001761 -0.000000103 9 7 0.000000090 -0.000000152 -0.000000002 10 7 -0.000000898 -0.000001960 0.000000109 11 6 0.000000542 0.000001552 -0.000000142 12 6 -0.000000113 0.000002130 0.000000059 13 6 0.000000231 0.000001696 0.000000043 14 6 0.000000239 0.000000671 -0.000000069 15 6 -0.000000092 0.000000405 0.000000177 16 6 -0.000000021 -0.000000516 0.000000012 17 6 -0.000000586 -0.000000921 0.000000041 18 6 -0.000001222 -0.000000780 0.000000190 19 6 -0.000001509 -0.000000450 0.000000187 20 6 -0.000001062 0.000000663 -0.000000071 21 6 0.000000050 0.000000609 -0.000000097 22 6 0.000000411 0.000000091 -0.000000109 23 6 0.000001251 -0.000000687 -0.000000036 24 6 0.000000429 -0.000000631 -0.000000007 25 6 0.000000260 -0.000000848 -0.000000011 26 6 0.000000705 -0.000001202 -0.000000009 27 6 0.000000423 -0.000001516 -0.000000027 28 6 -0.000000353 -0.000001448 0.000000025 29 6 -0.000000820 -0.000001078 0.000000090 30 6 -0.000000555 -0.000000825 0.000000067 31 6 -0.000000656 -0.000001648 0.000000159 32 1 0.000000949 0.000001432 -0.000000139 33 1 -0.000000759 0.000002370 0.000000006 34 1 0.000000552 -0.000000676 -0.000000036 35 1 -0.000001657 -0.000001333 0.000000183 36 1 -0.000000393 0.000000902 0.000000030 37 1 0.000001653 -0.000001049 -0.000000119 38 1 0.000001254 -0.000001279 -0.000000095 39 1 0.000000741 -0.000001763 -0.000000032 40 1 -0.000001396 -0.000001009 0.000000167 41 1 -0.000000886 -0.000000521 0.000000108 42 1 -0.000000322 0.000001919 -0.000000030 43 1 0.000000683 0.000002022 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000877 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 0.000000045 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 52 DE= -1.15D-10 DEPred=-1.80D-10 R= 6.40D-01 Trust test= 6.40D-01 RLast= 3.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00168 0.00271 0.00903 0.01060 Eigenvalues --- 0.01192 0.01470 0.01511 0.01575 0.01793 Eigenvalues --- 0.01858 0.01886 0.01988 0.02038 0.02093 Eigenvalues --- 0.02103 0.02151 0.02157 0.02168 0.02187 Eigenvalues --- 0.02196 0.02212 0.02225 0.02249 0.02362 Eigenvalues --- 0.02434 0.02485 0.02504 0.02556 0.02623 Eigenvalues --- 0.02805 0.03528 0.04549 0.05251 0.05351 Eigenvalues --- 0.05652 0.05835 0.06610 0.06919 0.07380 Eigenvalues --- 0.07599 0.08250 0.09078 0.10061 0.12202 Eigenvalues --- 0.13076 0.14665 0.15725 0.15887 0.15964 Eigenvalues --- 0.15993 0.16000 0.16005 0.16013 0.16096 Eigenvalues --- 0.16659 0.17599 0.17997 0.20204 0.21212 Eigenvalues --- 0.21998 0.22326 0.22681 0.22918 0.23851 Eigenvalues --- 0.24058 0.24260 0.24514 0.24718 0.24983 Eigenvalues --- 0.25004 0.25185 0.25952 0.26633 0.26967 Eigenvalues --- 0.28468 0.29841 0.30673 0.30936 0.31828 Eigenvalues --- 0.32396 0.33276 0.34333 0.34842 0.34984 Eigenvalues --- 0.35057 0.35176 0.35222 0.35354 0.35389 Eigenvalues --- 0.35425 0.35473 0.35640 0.35671 0.35782 Eigenvalues --- 0.35963 0.35976 0.36423 0.40227 0.40555 Eigenvalues --- 0.42010 0.42556 0.43815 0.45800 0.46365 Eigenvalues --- 0.46661 0.47844 0.48523 0.48735 0.49781 Eigenvalues --- 0.50451 0.50853 0.51848 0.52310 0.53530 Eigenvalues --- 0.54792 0.56692 0.57644 0.58175 0.63087 Eigenvalues --- 0.64620 0.66923 1.28268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.51866670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99677 0.00323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 0.00000 -0.00000 0.00000 0.00000 2.74565 R13 2.45984 0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 -0.00000 0.00000 0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 -0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98240 0.00000 0.00000 -0.00001 -0.00001 2.98239 R22 2.77201 -0.00000 -0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 -0.00000 0.00000 0.00000 2.78936 R24 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 0.00000 -0.00000 -0.00000 2.99857 R26 2.54563 0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 -0.00000 0.00000 0.00000 2.79179 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64681 -0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 0.00000 0.00000 0.00000 0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86632 -0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 -0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92402 0.00000 -0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90543 0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 -0.00000 -0.00000 -0.00000 -0.00000 1.97559 A22 2.00369 -0.00000 -0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A25 2.11353 0.00000 0.00000 -0.00000 -0.00000 2.11353 A26 2.02313 -0.00000 -0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 -0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A30 2.09335 0.00000 -0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 -0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 -0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 -0.00000 0.00000 0.00000 2.10706 A35 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05968 0.00000 -0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 -0.00000 0.00000 0.00000 2.16492 A40 2.11429 0.00000 -0.00000 0.00001 0.00001 2.11430 A41 2.05770 0.00000 -0.00000 0.00000 0.00000 2.05770 A42 2.10984 0.00000 -0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 0.00000 -0.00001 -0.00001 2.11162 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 -0.00000 0.00000 0.00000 2.02661 A46 2.12819 -0.00000 0.00000 0.00000 0.00000 2.12819 A47 1.92587 0.00000 -0.00000 0.00000 0.00000 1.92587 A48 1.94729 0.00000 -0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 -0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A52 1.93171 -0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 -0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13184 0.00000 0.00000 0.00000 0.00000 3.13184 D3 -0.00739 0.00000 -0.00000 0.00000 0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84885 -0.00000 -0.00000 -0.00002 -0.00002 -0.84887 D6 1.67852 0.00000 -0.00000 -0.00002 -0.00002 1.67851 D7 2.90045 -0.00000 -0.00000 -0.00002 -0.00002 2.90044 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D13 3.11765 0.00000 -0.00000 0.00001 0.00001 3.11766 D14 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 -0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 -0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11937 -0.00000 0.00000 -0.00001 -0.00001 -3.11938 D19 0.02053 -0.00000 0.00000 -0.00001 -0.00001 0.02052 D20 -0.84140 0.00000 -0.00000 0.00003 0.00003 -0.84137 D21 -2.99581 0.00000 -0.00000 0.00003 0.00003 -2.99578 D22 1.21450 0.00000 -0.00000 0.00003 0.00003 1.21453 D23 2.27151 0.00000 -0.00000 0.00004 0.00004 2.27155 D24 0.11710 0.00000 -0.00000 0.00004 0.00004 0.11714 D25 -1.95578 0.00000 -0.00000 0.00004 0.00004 -1.95574 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 -0.00000 0.00000 0.00000 -3.13477 D30 1.17822 0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30600 0.00000 0.00000 -0.00000 -0.00000 -1.30600 D32 -2.61178 0.00000 0.00000 -0.00000 -0.00000 -2.61178 D33 -2.99333 0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80563 0.00000 0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 0.00000 0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90267 0.00000 0.00000 -0.00000 -0.00000 2.90267 D38 1.59689 0.00000 0.00000 -0.00000 -0.00000 1.59689 D39 -0.03237 0.00000 -0.00000 0.00000 0.00000 -0.03237 D40 -2.58344 0.00000 -0.00000 0.00000 0.00000 -2.58344 D41 2.44210 0.00000 -0.00000 0.00001 0.00001 2.44211 D42 -0.10897 0.00000 -0.00000 0.00001 0.00001 -0.10896 D43 0.08146 -0.00000 0.00000 -0.00000 -0.00000 0.08146 D44 2.67880 -0.00000 0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19696 0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87259 -0.00000 0.00000 -0.00001 -0.00001 -2.87260 D48 0.28531 -0.00000 0.00000 -0.00001 -0.00001 0.28530 D49 -0.25155 -0.00000 0.00000 -0.00001 -0.00001 -0.25156 D50 2.90636 -0.00000 0.00000 -0.00001 -0.00001 2.90635 D51 2.31321 0.00000 0.00000 -0.00002 -0.00002 2.31319 D52 -0.81207 0.00000 0.00000 -0.00001 -0.00001 -0.81209 D53 0.01595 -0.00000 -0.00000 0.00002 0.00002 0.01597 D54 3.06217 -0.00000 -0.00000 0.00002 0.00002 3.06219 D55 -2.55520 0.00000 -0.00000 0.00002 0.00002 -2.55518 D56 0.49102 0.00000 -0.00000 0.00001 0.00001 0.49104 D57 1.16960 0.00000 -0.00000 0.00003 0.00003 1.16963 D58 -2.06736 0.00000 -0.00000 0.00002 0.00002 -2.06734 D59 -0.23757 -0.00000 -0.00000 0.00001 0.00001 -0.23756 D60 -2.57426 -0.00000 -0.00000 0.00001 0.00001 -2.57425 D61 2.28078 -0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12857 0.00000 -0.00000 0.00000 0.00000 3.12858 D64 -0.20735 0.00000 -0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 -0.00000 -0.00000 0.00000 0.00000 2.91776 D67 -2.85084 0.00000 -0.00000 0.00000 0.00000 -2.85083 D68 0.45755 -0.00000 -0.00000 0.00001 0.00001 0.45756 D69 0.48154 0.00000 -0.00000 0.00000 0.00000 0.48154 D70 -2.49326 -0.00000 -0.00000 0.00001 0.00001 -2.49325 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71497 -0.00000 0.00000 -0.00001 -0.00001 2.71496 D73 2.79694 -0.00000 0.00000 -0.00001 -0.00001 2.79693 D74 -0.24643 -0.00000 0.00000 -0.00001 -0.00001 -0.24643 D75 -0.04922 0.00000 -0.00000 -0.00000 -0.00000 -0.04922 D76 3.07536 0.00000 -0.00000 -0.00000 -0.00000 3.07536 D77 1.28781 -0.00000 -0.00000 -0.00001 -0.00001 1.28780 D78 -1.87080 0.00000 -0.00000 -0.00000 -0.00000 -1.87080 D79 -2.66730 -0.00000 -0.00000 -0.00000 -0.00000 -2.66730 D80 0.45728 0.00000 -0.00000 -0.00000 -0.00000 0.45728 D81 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12207 D84 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95248 -0.00000 -0.00000 -0.00002 -0.00002 -2.95251 D86 0.18973 -0.00000 -0.00000 -0.00002 -0.00002 0.18971 D87 0.19966 -0.00000 -0.00000 -0.00002 -0.00002 0.19963 D88 -2.94131 -0.00000 -0.00000 -0.00002 -0.00002 -2.94133 D89 -3.13196 0.00000 -0.00000 0.00000 0.00000 -3.13196 D90 0.02182 0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00901 0.00000 -0.00000 -0.00000 -0.00000 0.00901 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D94 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 0.00000 0.00000 0.00000 3.12478 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 0.00000 0.00000 0.00339 D106 -3.14000 0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 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 0.000021 0.000004 NO Predicted change in Energy=-1.810803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730774 5.239334 7.315598 2 9 0 -1.079514 8.016919 3.887038 3 9 0 3.945385 9.708252 4.073006 4 8 0 3.113691 5.632046 4.849722 5 1 0 3.280795 5.418305 3.910077 6 7 0 5.201829 7.490060 0.926827 7 7 0 4.345855 6.050953 2.432742 8 7 0 4.955723 7.084446 3.061168 9 7 0 2.068313 7.504064 8.474341 10 7 0 -0.544607 9.412624 15.371776 11 6 0 4.517579 6.343120 1.156046 12 6 0 5.455018 7.929718 2.148937 13 6 0 4.961418 7.152184 4.512514 14 6 0 3.563671 6.915124 5.054707 15 6 0 2.451237 8.030361 4.957242 16 6 0 1.093616 7.559613 4.619546 17 6 0 0.155032 8.435449 4.211349 18 6 0 0.397995 9.853870 4.350895 19 6 0 1.687841 10.265446 4.332370 20 6 0 2.694966 9.394185 4.474895 21 6 0 3.121714 7.536360 6.307897 22 6 0 2.340393 6.870461 7.370296 23 6 0 1.069782 5.464149 8.881110 24 6 0 1.347507 6.719549 9.346850 25 6 0 0.942853 7.281671 10.650176 26 6 0 0.410034 6.470439 11.660017 27 6 0 0.023750 7.013323 12.874776 28 6 0 0.172680 8.387151 13.098284 29 6 0 0.710519 9.207524 12.100562 30 6 0 1.091186 8.653313 10.888541 31 6 0 -0.223904 8.954223 14.355629 32 1 0 4.136261 5.705653 0.371723 33 1 0 5.982309 8.833465 2.414703 34 1 0 0.856513 6.508434 4.717718 35 1 0 -0.441744 10.492445 4.620344 36 1 0 3.768319 8.308219 6.712429 37 1 0 0.512318 4.671938 9.358867 38 1 0 0.303006 5.402236 11.508075 39 1 0 -0.386489 6.377962 13.651238 40 1 0 0.826531 10.270992 12.275850 41 1 0 1.508048 9.282438 10.111381 42 1 0 5.362861 8.117222 4.807507 43 1 0 5.603938 6.360756 4.906230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231417 0.000000 3 F 5.948961 5.305167 0.000000 4 O 2.854335 4.919080 4.232076 0.000000 5 H 3.745954 5.075985 4.344177 0.978030 0.000000 6 N 7.611201 6.963886 4.049379 4.816808 4.108810 7 N 5.598183 5.951019 4.028236 2.745087 1.927982 8 N 5.648444 6.162440 2.988137 2.949827 2.510390 9 N 2.566246 5.587055 5.268168 4.211309 5.162655 10 N 9.353915 11.581594 12.161811 11.763909 12.726305 11 C 6.850161 6.448827 4.490008 4.014943 3.157468 12 C 6.913939 6.762301 3.023941 4.249159 3.759795 13 C 4.685439 6.134481 2.785494 2.416325 2.488727 14 C 3.358484 4.912899 2.985131 1.375061 1.905431 15 C 3.724344 3.689406 2.414472 2.490446 2.933864 16 C 3.613636 2.338416 3.612194 2.801642 3.142022 17 C 4.725936 1.343298 4.000743 4.125561 4.354804 18 C 5.644440 2.402620 3.561236 5.044564 5.308398 19 C 5.844937 3.593389 2.339709 4.875356 5.119629 20 C 5.124651 4.060682 1.350445 3.803882 4.058305 21 C 2.868188 4.872557 3.223398 2.398490 3.203281 22 C 1.742183 5.014301 4.636937 2.912895 3.868621 23 C 1.714141 6.006402 7.028469 4.523035 5.440759 24 C 2.542423 6.114176 6.595055 4.952396 5.915179 25 C 3.988906 7.097224 7.626445 6.409296 7.373401 26 C 4.704673 8.064090 8.974680 7.375146 8.331256 27 C 6.079920 9.110644 10.005650 8.709601 9.670484 28 C 6.765786 9.303338 9.870879 9.180355 10.143844 29 C 6.299471 8.490214 8.669300 8.434095 9.383419 30 C 4.982996 7.357852 7.463972 7.048824 7.997414 31 C 8.196536 10.545236 11.121325 10.608424 11.571309 32 H 7.363506 6.701023 5.454973 4.593859 3.651621 33 H 7.417014 7.259743 2.768444 4.940382 4.604090 34 H 3.020584 2.591092 4.493954 2.424940 2.778094 35 H 6.291217 2.659458 4.490149 6.026376 6.333141 36 H 3.732754 5.618645 2.992992 3.325675 4.054930 37 H 2.445715 6.607855 8.067884 5.293519 6.157178 38 H 4.431921 8.174848 9.332146 7.230936 8.160702 39 H 6.776401 9.925022 11.027171 9.501281 10.452757 40 H 7.123155 8.893031 8.793781 9.049768 9.977882 41 H 4.920640 6.858532 6.525635 6.602160 7.518666 42 H 5.269233 6.508573 2.253910 3.352112 3.524846 43 H 4.697238 6.960615 3.827636 2.595293 2.697690 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172152 6.618130 6.149444 0.000000 10 N 15.664429 14.235029 13.683024 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804110 15.399174 12 C 1.323236 2.200124 1.340129 7.187606 14.595821 13 C 3.609586 2.432505 1.452938 4.918327 12.383435 14 C 4.478114 2.869374 2.437351 3.778470 11.382327 15 C 4.909371 3.725686 3.280596 3.576814 10.924663 16 C 5.524348 4.199432 4.191683 3.976501 11.033036 17 C 6.095244 5.139286 5.118082 4.764580 11.224950 18 C 6.355207 5.807502 5.486893 5.031337 11.069915 19 C 5.625709 5.332502 4.734318 4.992585 11.295115 20 C 4.743294 4.251238 3.527683 4.467754 11.368254 21 C 5.769310 4.326868 3.756205 2.409185 9.955711 22 C 7.077430 5.391930 5.045229 1.301689 8.877472 23 C 9.189600 7.256614 7.183150 2.307332 7.766946 24 C 9.292269 7.565844 7.256871 1.377061 6.865310 25 C 10.617241 8.978937 8.586913 2.459752 5.389527 26 C 11.798402 10.040382 9.745795 3.737219 4.831661 27 C 13.030474 11.342082 10.983457 4.876976 3.509229 28 C 13.200055 11.688755 11.194563 5.074851 2.595162 29 C 12.164453 10.800294 10.209793 4.230232 3.509736 30 C 10.839109 9.426860 8.869260 2.846738 4.832367 31 C 14.557303 13.094537 12.565408 6.476633 1.159973 32 H 2.151205 2.100228 3.131405 8.553543 16.144775 33 H 2.151200 3.228108 2.128582 7.335249 14.519704 34 H 5.849463 4.195940 4.458641 4.070866 11.131326 35 H 7.382838 6.887203 6.571008 5.484898 10.806012 36 H 6.016438 4.872835 4.029796 2.577017 9.736803 37 H 10.051499 8.035477 8.076204 3.350290 7.729571 38 H 11.845686 9.956261 9.789170 4.091153 5.632925 39 H 13.941904 12.180175 11.882253 5.839043 3.492052 40 H 12.477064 11.273027 10.588422 4.863063 3.493075 41 H 10.060451 8.800974 8.150040 2.481212 5.648194 42 H 3.934328 3.308063 2.069321 4.967462 12.172922 43 H 4.156040 2.792292 2.085225 5.151622 12.515837 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612492 1.517850 0.000000 15 C 4.643882 4.113321 2.696292 1.578215 0.000000 16 C 5.019881 5.026203 3.890675 2.589576 1.476068 17 C 5.722284 5.709568 4.983856 3.826417 2.448062 18 C 6.285172 5.841615 5.305663 4.376424 2.812231 19 C 5.786284 4.941116 4.521190 3.907066 2.443121 20 C 4.862682 3.895207 3.188227 2.690089 1.466997 21 C 5.469354 4.784976 2.599136 1.466883 1.586772 22 C 6.605689 6.171346 3.887938 2.619228 2.679642 23 C 8.505087 8.404254 6.089247 4.792303 4.887801 24 C 8.790923 8.375328 6.051308 4.834472 4.712229 25 C 10.188133 9.646278 7.337338 6.189694 5.936772 26 C 11.279253 10.864714 8.500981 7.333027 7.178235 27 C 12.568703 12.057449 9.712223 8.584530 8.343525 28 C 12.871412 12.165547 9.908208 8.852390 8.461423 29 C 11.936539 11.098555 8.937172 7.939751 7.445995 30 C 10.573486 9.795270 7.608272 6.570243 6.117035 31 C 14.266342 13.501967 11.270396 10.247477 9.815273 32 H 1.080245 3.137526 4.463125 4.870423 5.410227 33 H 3.151424 1.079549 2.875715 4.061953 4.424698 34 H 5.110405 5.455726 4.160141 2.758200 2.217381 35 H 7.335744 6.888195 6.353199 5.387880 3.813751 36 H 5.941077 4.879926 2.756724 2.175002 2.211921 37 H 9.280153 9.328800 7.030878 5.733100 5.866235 38 H 11.216612 10.978382 8.584928 7.386929 7.378032 39 H 13.423148 12.993617 10.616770 9.475898 9.293475 40 H 12.357267 11.377997 9.332397 8.420136 7.824456 41 H 9.894185 8.989380 6.914554 5.949766 5.387249 42 H 4.146698 2.666767 1.086037 2.177896 2.916766 43 H 3.904403 3.175923 1.092796 2.119448 3.567872 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785157 2.390195 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638987 3.742335 4.076684 3.661503 2.644528 22 C 3.097742 4.147762 4.668021 4.602253 3.857234 23 C 4.748944 5.609996 6.343800 6.642701 6.123818 24 C 4.808073 5.544337 5.973701 6.150952 5.718853 25 C 6.038914 6.588654 6.825981 7.026563 6.757715 26 C 7.156942 7.707720 8.054255 8.350406 8.086730 27 C 8.342174 8.780355 8.992515 9.290759 9.130274 28 C 8.568660 8.887083 8.872364 9.092026 9.040956 29 C 7.669940 7.946342 7.782852 7.900580 7.881858 30 C 6.363685 6.746017 6.683014 6.777783 6.652508 31 C 9.923311 10.164602 10.064334 10.287847 10.312239 32 H 5.544264 6.168039 6.856832 6.517146 5.702510 33 H 5.512110 6.110934 5.997885 4.916348 3.919875 34 H 1.082051 2.112315 3.396578 3.867136 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477730 4.396297 4.396017 3.718038 2.708869 37 H 5.580120 6.386596 7.207307 7.611495 7.135598 38 H 7.261623 7.903448 8.429193 8.778343 8.433431 39 H 9.228135 9.676673 9.959605 10.308088 10.138947 40 H 8.126616 8.297969 7.947487 7.990041 8.069370 41 H 5.770627 6.112153 5.894231 5.864776 5.761184 42 H 4.309607 5.251491 5.279615 4.283269 2.976396 43 H 4.675730 5.871779 6.293813 5.559832 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217062 1.367507 0.000000 25 C 4.864944 3.588847 2.539507 1.475936 0.000000 26 C 6.093815 4.721018 3.028236 2.508317 1.400633 27 C 7.279755 5.973822 4.409477 3.779537 2.421901 28 C 7.451845 6.309451 5.208962 4.270172 2.794366 29 C 6.493198 5.522117 4.950434 3.765462 2.422087 30 C 5.133510 4.137285 3.768422 2.486354 1.400079 31 C 8.830033 7.727390 6.620015 5.705346 4.229554 32 H 6.294359 7.318602 9.048275 9.452938 10.877881 33 H 5.002245 6.455605 8.792021 8.602598 9.778916 34 H 2.952361 3.060904 4.297656 4.659882 5.983261 35 H 4.927931 5.331162 6.761849 6.306824 6.970298 36 H 1.085131 2.130472 4.480403 3.914636 4.954080 37 H 4.931762 3.482783 1.080100 2.211424 2.943390 38 H 6.288199 4.840232 2.737284 2.738099 2.162792 39 H 8.220342 6.865033 5.070493 4.653083 3.404440 40 H 6.954317 6.157909 5.889751 4.632840 3.404759 41 H 4.485443 3.744861 4.035465 2.679306 2.147746 42 H 2.758862 4.154229 6.485644 6.219502 7.373697 43 H 3.083530 4.120940 6.096077 6.161578 7.454309 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911979 13.226832 13.596534 12.710802 11.338635 33 H 11.050338 12.174994 12.169218 11.033928 9.785779 34 H 6.956745 8.214986 8.615746 7.862111 6.537173 35 H 8.152243 8.969762 8.757011 7.676744 6.709887 36 H 6.255729 7.326191 7.328983 6.260262 4.972529 37 H 2.922389 4.252340 5.282177 5.303556 4.304223 38 H 1.084250 2.131069 3.384592 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613901 9.736814 9.785082 8.719043 7.450744 43 H 8.520699 9.749978 10.035666 9.154674 7.836376 31 32 33 34 35 31 C 0.000000 32 H 15.003795 0.000000 33 H 13.457985 4.167118 0.000000 34 H 10.001925 5.503534 6.081401 0.000000 35 H 9.858466 7.869072 6.991819 4.191336 0.000000 36 H 8.647177 6.863911 4.862929 3.961908 5.183850 37 H 6.621753 9.745270 9.770390 5.003144 7.565854 38 H 4.582882 11.781521 11.256875 6.902100 8.596844 39 H 2.675766 14.044671 13.147274 9.020524 9.924166 40 H 2.676336 13.172124 11.220104 8.442931 7.763011 41 H 4.595761 10.703356 8.914003 6.100098 5.951243 42 H 11.094105 5.195805 2.573369 4.785754 6.274565 43 H 11.400919 4.810923 3.530604 4.753461 7.328224 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591764 2.279527 0.000000 39 H 8.314770 4.705615 2.453689 0.000000 40 H 6.592287 6.321149 4.956646 4.303347 0.000000 41 H 4.196523 4.776449 4.296376 4.955385 2.475202 42 H 2.491540 7.490837 8.824449 10.690727 8.999620 43 H 3.228694 6.971562 8.520739 10.600032 9.613785 41 42 43 41 H 0.000000 42 H 6.659460 0.000000 43 H 7.239209 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259626 0.0643838 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9805438461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9463927583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000029 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3267 1781. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1947 1822. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001303 -0.000000288 -0.000000073 2 9 -0.000000295 -0.000001663 0.000000036 3 9 -0.000001123 0.000001152 0.000000095 4 8 0.000001050 0.000000745 -0.000000102 5 1 0.000001201 0.000000749 -0.000000149 6 7 -0.000000070 0.000002000 0.000000008 7 7 0.000000840 0.000001441 -0.000000190 8 7 0.000000230 0.000001895 -0.000000038 9 7 0.000000015 -0.000000126 -0.000000096 10 7 -0.000000900 -0.000001937 0.000000133 11 6 0.000000536 0.000001473 -0.000000139 12 6 -0.000000243 0.000002113 0.000000034 13 6 0.000000240 0.000001694 -0.000000067 14 6 0.000000274 0.000000630 -0.000000073 15 6 -0.000000284 0.000000397 -0.000000117 16 6 0.000000019 -0.000000487 0.000000092 17 6 -0.000000507 -0.000000955 0.000000131 18 6 -0.000001380 -0.000000955 0.000000179 19 6 -0.000001530 0.000000071 0.000000090 20 6 -0.000001104 0.000000238 0.000000128 21 6 0.000000146 0.000000526 0.000000026 22 6 0.000000381 0.000000127 -0.000000010 23 6 0.000001189 -0.000000745 -0.000000141 24 6 0.000000577 -0.000000563 -0.000000018 25 6 0.000000212 -0.000000879 0.000000022 26 6 0.000000647 -0.000001238 -0.000000046 27 6 0.000000405 -0.000001491 0.000000035 28 6 -0.000000351 -0.000001440 0.000000051 29 6 -0.000000844 -0.000001032 0.000000108 30 6 -0.000000495 -0.000000787 0.000000088 31 6 -0.000000635 -0.000001709 0.000000094 32 1 0.000000961 0.000001425 -0.000000126 33 1 -0.000000751 0.000002357 0.000000023 34 1 0.000000578 -0.000000572 -0.000000046 35 1 -0.000001632 -0.000001325 0.000000160 36 1 -0.000000410 0.000000902 -0.000000005 37 1 0.000001667 -0.000001052 -0.000000122 38 1 0.000001307 -0.000001260 -0.000000058 39 1 0.000000797 -0.000001773 -0.000000026 40 1 -0.000001428 -0.000001019 0.000000138 41 1 -0.000000918 -0.000000519 0.000000091 42 1 -0.000000342 0.000001854 -0.000000048 43 1 0.000000666 0.000002024 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000033 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 23 53 DE= -5.00D-12 DEPred=-1.81D-11 R= 2.76D-01 Trust test= 2.76D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00171 0.00266 0.00878 0.01071 Eigenvalues --- 0.01222 0.01466 0.01520 0.01574 0.01794 Eigenvalues --- 0.01857 0.01886 0.01988 0.02030 0.02092 Eigenvalues --- 0.02103 0.02151 0.02156 0.02159 0.02188 Eigenvalues --- 0.02196 0.02212 0.02224 0.02250 0.02375 Eigenvalues --- 0.02436 0.02487 0.02511 0.02553 0.02627 Eigenvalues --- 0.02785 0.03550 0.04490 0.05266 0.05328 Eigenvalues --- 0.05658 0.05821 0.06615 0.06899 0.07376 Eigenvalues --- 0.07565 0.08252 0.09089 0.10029 0.12327 Eigenvalues --- 0.13086 0.14533 0.15775 0.15888 0.15963 Eigenvalues --- 0.15993 0.16000 0.16005 0.16015 0.16107 Eigenvalues --- 0.16649 0.17555 0.17970 0.20227 0.21199 Eigenvalues --- 0.22008 0.22382 0.22749 0.22921 0.23867 Eigenvalues --- 0.24062 0.24260 0.24537 0.24751 0.24991 Eigenvalues --- 0.25005 0.25238 0.25951 0.26651 0.27018 Eigenvalues --- 0.28588 0.29822 0.30665 0.31055 0.31787 Eigenvalues --- 0.32314 0.33293 0.34338 0.34842 0.34986 Eigenvalues --- 0.35070 0.35177 0.35217 0.35354 0.35403 Eigenvalues --- 0.35425 0.35478 0.35650 0.35671 0.35785 Eigenvalues --- 0.35964 0.35977 0.36452 0.40210 0.40431 Eigenvalues --- 0.42003 0.42556 0.43815 0.45805 0.46476 Eigenvalues --- 0.46659 0.47839 0.48491 0.48848 0.49753 Eigenvalues --- 0.50635 0.50997 0.51817 0.52340 0.53574 Eigenvalues --- 0.54909 0.56708 0.57676 0.58193 0.63100 Eigenvalues --- 0.64653 0.66595 1.28285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.79670887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47645288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 -0.00000 0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 -0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 0.00000 0.00000 0.00000 2.98240 R22 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99857 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 0.00000 0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 0.00000 0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 -0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 -0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 0.00000 0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 0.00000 0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00000 0.00000 2.04537 A38 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 -0.00000 0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 -0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 -0.00000 0.00000 0.00000 0.00000 1.94729 A49 1.99239 -0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 0.00000 0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 -0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 0.00000 0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 0.00000 -0.00001 -0.00001 3.13184 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 0.00000 -0.00000 -0.00000 3.12311 D5 -0.84887 0.00000 0.00000 0.00001 0.00001 -0.84886 D6 1.67851 -0.00000 0.00000 0.00001 0.00001 1.67852 D7 2.90044 0.00000 0.00000 0.00001 0.00001 2.90045 D8 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D12 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 0.00000 -0.00000 -0.00000 3.11766 D14 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00000 0.00000 -3.11937 D19 0.02052 0.00000 0.00000 0.00000 0.00000 0.02052 D20 -0.84137 -0.00000 0.00000 -0.00001 -0.00001 -0.84138 D21 -2.99578 -0.00000 0.00000 -0.00001 -0.00001 -2.99578 D22 1.21453 -0.00000 0.00000 -0.00001 -0.00001 1.21452 D23 2.27155 -0.00000 0.00000 -0.00001 -0.00001 2.27154 D24 0.11714 -0.00000 0.00000 -0.00001 -0.00001 0.11713 D25 -1.95574 -0.00000 0.00000 -0.00001 -0.00001 -1.95575 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 0.00001 0.00001 -3.12992 D28 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 0.00000 0.00000 -0.00000 -0.00000 1.17823 D31 -1.30600 0.00000 0.00000 -0.00000 -0.00000 -1.30600 D32 -2.61178 0.00000 0.00000 0.00000 0.00000 -2.61178 D33 -2.99333 -0.00000 0.00000 -0.00000 -0.00000 -2.99333 D34 0.80562 -0.00000 0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 0.00000 0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 0.00000 -0.00000 -0.00000 2.90267 D38 1.59689 0.00000 0.00000 0.00000 0.00000 1.59689 D39 -0.03237 0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 -0.00000 0.00000 0.00000 0.00000 -2.58343 D41 2.44211 0.00000 0.00000 0.00000 0.00000 2.44211 D42 -0.10896 0.00000 0.00000 0.00000 0.00000 -0.10896 D43 0.08146 0.00000 0.00000 -0.00000 -0.00000 0.08146 D44 2.67880 0.00000 0.00000 0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 -0.00000 -0.00000 0.19696 D47 -2.87260 -0.00000 0.00000 0.00001 0.00001 -2.87260 D48 0.28530 -0.00000 0.00000 0.00000 0.00000 0.28531 D49 -0.25156 0.00000 0.00000 0.00001 0.00001 -0.25155 D50 2.90635 0.00000 0.00000 0.00001 0.00001 2.90635 D51 2.31319 -0.00000 0.00000 0.00001 0.00001 2.31320 D52 -0.81209 -0.00000 0.00000 0.00001 0.00001 -0.81208 D53 0.01597 -0.00000 0.00000 -0.00001 -0.00001 0.01596 D54 3.06219 0.00000 0.00000 -0.00001 -0.00001 3.06218 D55 -2.55518 -0.00000 0.00000 -0.00001 -0.00001 -2.55519 D56 0.49104 -0.00000 0.00000 -0.00001 -0.00001 0.49103 D57 1.16963 -0.00000 0.00000 -0.00001 -0.00001 1.16962 D58 -2.06734 -0.00000 0.00000 -0.00001 -0.00001 -2.06735 D59 -0.23756 0.00000 0.00000 -0.00000 -0.00000 -0.23756 D60 -2.57425 0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 0.00000 0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 0.00000 -0.00000 -0.00000 3.12857 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02950 -0.00000 0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 0.00000 -0.00000 -0.00000 -2.85084 D68 0.45756 0.00000 0.00000 -0.00001 -0.00001 0.45755 D69 0.48154 -0.00000 0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 0.00000 -0.00001 -0.00001 -2.49326 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71496 0.00000 0.00000 0.00000 0.00000 2.71496 D73 2.79693 0.00000 0.00000 0.00001 0.00001 2.79694 D74 -0.24643 0.00000 0.00000 0.00000 0.00000 -0.24643 D75 -0.04922 0.00000 0.00000 0.00003 0.00003 -0.04920 D76 3.07536 0.00000 0.00000 0.00002 0.00002 3.07538 D77 1.28780 0.00000 0.00000 0.00003 0.00003 1.28783 D78 -1.87080 0.00000 0.00000 0.00002 0.00002 -1.87078 D79 -2.66730 0.00000 0.00000 0.00002 0.00002 -2.66727 D80 0.45728 0.00000 0.00000 0.00002 0.00002 0.45730 D81 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D83 -3.12207 -0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95251 0.00000 0.00000 0.00004 0.00004 -2.95246 D86 0.18971 0.00000 0.00000 0.00004 0.00004 0.18975 D87 0.19963 0.00000 0.00000 0.00004 0.00004 0.19968 D88 -2.94133 0.00000 0.00000 0.00004 0.00004 -2.94129 D89 -3.13196 -0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00901 -0.00000 0.00000 0.00000 0.00000 0.00901 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D94 -0.00642 0.00000 0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 0.00000 -0.00000 -0.00000 -0.00703 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12478 -0.00000 0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 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 0.000038 0.000004 NO Predicted change in Energy=-1.135337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730798 5.239319 7.315608 2 9 0 -1.079506 8.016963 3.887068 3 9 0 3.945414 9.708247 4.073031 4 8 0 3.113678 5.632042 4.849712 5 1 0 3.280780 5.418303 3.910066 6 7 0 5.201803 7.490063 0.926818 7 7 0 4.345840 6.050946 2.432730 8 7 0 4.955714 7.084435 3.061158 9 7 0 2.068319 7.504057 8.474339 10 7 0 -0.544650 9.412634 15.371752 11 6 0 4.517553 6.343121 1.156035 12 6 0 5.455002 7.929712 2.148929 13 6 0 4.961420 7.152163 4.512505 14 6 0 3.563674 6.915113 5.054705 15 6 0 2.451250 8.030365 4.957254 16 6 0 1.093623 7.559633 4.619566 17 6 0 0.155047 8.435480 4.211374 18 6 0 0.398025 9.853897 4.350919 19 6 0 1.687875 10.265462 4.332392 20 6 0 2.694991 9.394189 4.474914 21 6 0 3.121731 7.536346 6.307901 22 6 0 2.340406 6.870450 7.370299 23 6 0 1.069801 5.464137 8.881117 24 6 0 1.347516 6.719542 9.346851 25 6 0 0.942853 7.281668 10.650172 26 6 0 0.410082 6.470428 11.660033 27 6 0 0.023788 7.013316 12.874787 28 6 0 0.172658 8.387155 13.098269 29 6 0 0.710448 9.207535 12.100528 30 6 0 1.091128 8.653320 10.888512 31 6 0 -0.223938 8.954230 14.355609 32 1 0 4.136230 5.705660 0.371711 33 1 0 5.982296 8.833457 2.414697 34 1 0 0.856508 6.508456 4.717739 35 1 0 -0.441707 10.492481 4.620368 36 1 0 3.768347 8.308195 6.712433 37 1 0 0.512339 4.671926 9.358877 38 1 0 0.303104 5.402218 11.508111 39 1 0 -0.386412 6.377949 13.651265 40 1 0 0.826414 10.271011 12.275795 41 1 0 1.507952 9.282451 10.111337 42 1 0 5.362874 8.117195 4.807501 43 1 0 5.603934 6.360725 4.906211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231443 0.000000 3 F 5.948962 5.305172 0.000000 4 O 2.854335 4.919077 4.232076 0.000000 5 H 3.745957 5.075988 4.344182 0.978030 0.000000 6 N 7.611199 6.963874 4.049383 4.816804 4.108806 7 N 5.598185 5.951025 4.028248 2.745088 1.927981 8 N 5.648441 6.162436 2.988141 2.949825 2.510387 9 N 2.566246 5.587032 5.268155 4.211311 5.162656 10 N 9.353913 11.581534 12.161792 11.763910 12.726305 11 C 6.850163 6.448826 4.490020 4.014941 3.157465 12 C 6.913934 6.762288 3.023940 4.249155 3.759790 13 C 4.685432 6.134479 2.785493 2.416325 2.488725 14 C 3.358482 4.912898 2.985131 1.375060 1.905431 15 C 3.724355 3.689405 2.414470 2.490447 2.933869 16 C 3.613654 2.338416 3.612196 2.801642 3.142028 17 C 4.725961 1.343298 4.000745 4.125559 4.354808 18 C 5.644465 2.402620 3.561236 5.044563 5.308401 19 C 5.844958 3.593391 2.339709 4.875357 5.119634 20 C 5.124662 4.060682 1.350445 3.803883 4.058309 21 C 2.868188 4.872557 3.223392 2.398490 3.203282 22 C 1.742183 5.014299 4.636930 2.912896 3.868623 23 C 1.714141 6.006411 7.028465 4.523036 5.440761 24 C 2.542423 6.114161 6.595045 4.952397 5.915180 25 C 3.988906 7.097195 7.626431 6.409297 7.373402 26 C 4.704673 8.064095 8.974667 7.375147 8.331258 27 C 6.079920 9.110634 10.005635 8.709602 9.670485 28 C 6.765785 9.303289 9.870861 9.180356 10.143844 29 C 6.299469 8.490130 8.669281 8.434097 9.383419 30 C 4.982994 7.357773 7.463954 7.048825 7.997413 31 C 8.196535 10.545180 11.121306 10.608425 11.571309 32 H 7.363510 6.701027 5.454987 4.593858 3.651620 33 H 7.417007 7.259723 2.768432 4.940378 4.604085 34 H 3.020599 2.591092 4.493957 2.424940 2.778104 35 H 6.291249 2.659456 4.490149 6.026378 6.333145 36 H 3.732751 5.618646 2.992982 3.325675 4.054930 37 H 2.445716 6.607869 8.067881 5.293520 6.157182 38 H 4.431922 8.174888 9.332134 7.230935 8.160705 39 H 6.776401 9.925034 11.027157 9.501281 10.452760 40 H 7.123153 8.892919 8.793760 9.049769 9.977881 41 H 4.920638 6.858419 6.525616 6.602161 7.518664 42 H 5.269227 6.508572 2.253905 3.352111 3.524843 43 H 4.697226 6.960614 3.827634 2.595293 2.697685 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172147 6.618132 6.149445 0.000000 10 N 15.664422 14.235032 13.683028 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804108 15.399170 12 C 1.323236 2.200125 1.340129 7.187602 14.595820 13 C 3.609585 2.432505 1.452938 4.918332 12.383448 14 C 4.478112 2.869377 2.437351 3.778470 11.382328 15 C 4.909366 3.725694 3.280596 3.576804 10.924645 16 C 5.524343 4.199441 4.191682 3.976481 11.032999 17 C 6.095233 5.139293 5.118079 4.764560 11.224903 18 C 6.355191 5.807506 5.486888 5.031324 11.069874 19 C 5.625696 5.332508 4.734316 4.992576 11.295085 20 C 4.743288 4.251246 3.527682 4.467742 11.368232 21 C 5.769306 4.326871 3.756203 2.409185 9.955712 22 C 7.077426 5.391933 5.045228 1.301689 8.877472 23 C 9.189597 7.256616 7.183148 2.307332 7.766944 24 C 9.292264 7.565847 7.256871 1.377061 6.865310 25 C 10.617236 8.978940 8.586915 2.459752 5.389527 26 C 11.798396 10.040382 9.745791 3.737216 4.831661 27 C 13.030468 11.342083 10.983455 4.876974 3.509228 28 C 13.200049 11.688757 11.194566 5.074852 2.595162 29 C 12.164447 10.800298 10.209802 4.230236 3.509736 30 C 10.839103 9.426863 8.869268 2.846742 4.832367 31 C 14.557296 13.094540 12.565412 6.476633 1.159973 32 H 2.151206 2.100229 3.131405 8.553542 16.144768 33 H 2.151200 3.228109 2.128582 7.335243 14.519703 34 H 5.849463 4.195953 4.458644 4.070842 11.131285 35 H 7.382820 6.887206 6.571003 5.484889 10.805967 36 H 6.016434 4.872836 4.029795 2.577023 9.736814 37 H 10.051496 8.035480 8.076203 3.350290 7.729567 38 H 11.845679 9.956260 9.789160 4.091147 5.632925 39 H 13.941897 12.180176 11.882248 5.839040 3.492052 40 H 12.477058 11.273032 10.588435 4.863068 3.493076 41 H 10.060445 8.800979 8.150053 2.481220 5.648194 42 H 3.934328 3.308063 2.069321 4.967468 12.172938 43 H 4.156041 2.792287 2.085225 5.151633 12.515862 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612489 1.517850 0.000000 15 C 4.643885 4.113314 2.696293 1.578217 0.000000 16 C 5.019885 5.026195 3.890674 2.589576 1.476067 17 C 5.722284 5.709554 4.983854 3.826416 2.448061 18 C 6.285169 5.841598 5.305661 4.376425 2.812230 19 C 5.786284 4.941102 4.521190 3.907069 2.443123 20 C 4.862685 3.895197 3.188228 2.690090 1.466996 21 C 5.469354 4.784971 2.599135 1.466883 1.586773 22 C 6.605689 6.171342 3.887938 2.619228 2.679641 23 C 8.505087 8.404250 6.089245 4.792302 4.887804 24 C 8.790921 8.375323 6.051311 4.834472 4.712223 25 C 10.188131 9.646274 7.337344 6.189695 5.936761 26 C 11.279251 10.864706 8.500976 7.333024 7.178232 27 C 12.568701 12.057442 9.712222 8.584528 8.343518 28 C 12.871408 12.165545 9.908219 8.852390 8.461407 29 C 11.936534 11.098556 8.937192 7.939755 7.445971 30 C 10.573482 9.795271 7.608292 6.570247 6.117012 31 C 14.266338 13.501965 11.270408 10.247479 9.815255 32 H 1.080245 3.137527 4.463125 4.870425 5.410233 33 H 3.151424 1.079549 2.875715 4.061948 4.424686 34 H 5.110413 5.455722 4.160142 2.758199 2.217380 35 H 7.335738 6.888177 6.353199 5.387883 3.813753 36 H 5.941076 4.879921 2.756722 2.175001 2.211920 37 H 9.280154 9.328797 7.030876 5.733099 5.866240 38 H 11.216611 10.978369 8.584912 7.386922 7.378036 39 H 13.423147 12.993608 10.616763 9.475894 9.293473 40 H 12.357262 11.378003 9.332426 8.420142 7.824426 41 H 9.894180 8.989385 6.914585 5.949773 5.387216 42 H 4.146699 2.666767 1.086036 2.177897 2.916766 43 H 3.904402 3.175926 1.092796 2.119448 3.567873 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785160 2.390197 1.354047 0.000000 20 C 2.439447 2.727617 2.345795 1.339295 0.000000 21 C 2.638985 3.742337 4.076689 3.661509 2.644529 22 C 3.097737 4.147761 4.668025 4.602258 3.857233 23 C 4.748946 5.610005 6.343813 6.642713 6.123821 24 C 4.808060 5.544326 5.973696 6.150950 5.718846 25 C 6.038892 6.588630 6.825964 7.026552 6.757703 26 C 7.156939 7.707723 8.054263 8.350410 8.086725 27 C 8.342163 8.780348 8.992512 9.290756 9.130266 28 C 8.568628 8.887044 8.872331 9.092003 9.040937 29 C 7.669889 7.946275 7.782790 7.900538 7.881830 30 C 6.363635 6.745953 6.682956 6.777744 6.652481 31 C 9.923276 10.164558 10.064296 10.287820 10.312219 32 H 5.544272 6.168043 6.856832 6.517149 5.702516 33 H 5.512096 6.110914 5.997861 4.916324 3.919858 34 H 1.082051 2.112315 3.396577 3.867138 3.430224 35 H 3.310413 2.180515 1.088827 2.160923 3.326601 36 H 3.477728 4.396299 4.396022 3.718044 2.708869 37 H 5.580126 6.386609 7.207324 7.611509 7.135603 38 H 7.261640 7.903478 8.429226 8.778364 8.433435 39 H 9.228135 9.676681 9.959618 10.308095 10.138944 40 H 8.126551 8.297879 7.947400 7.989981 8.069334 41 H 5.770556 6.112060 5.894141 5.864715 5.761147 42 H 4.309606 5.251490 5.279614 4.283270 2.976396 43 H 4.675730 5.871778 6.293813 5.559834 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367507 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973820 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208961 4.270172 2.794366 29 C 6.493202 5.522118 4.950431 3.765462 2.422087 30 C 5.133515 4.137287 3.768418 2.486354 1.400079 31 C 8.830034 7.727390 6.620013 5.705345 4.229554 32 H 6.294361 7.318604 9.048277 9.452937 10.877878 33 H 5.002237 6.455599 8.792015 8.602592 9.778911 34 H 2.952357 3.060894 4.297653 4.659863 5.983233 35 H 4.927940 5.331171 6.761870 6.306824 6.970285 36 H 1.085131 2.130473 4.480403 3.914639 4.954086 37 H 4.931762 3.482783 1.080100 2.211423 2.943389 38 H 6.288191 4.840226 2.737290 2.738098 2.162792 39 H 8.220337 6.865030 5.070495 4.653083 3.404440 40 H 6.954325 6.157912 5.889747 4.632839 3.404759 41 H 4.485452 3.744865 4.035460 2.679306 2.147746 42 H 2.758860 4.154229 6.485641 6.219504 7.373704 43 H 3.083529 4.120942 6.096074 6.161585 7.454321 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911980 13.226831 13.596529 12.710793 11.338627 33 H 11.050327 12.174984 12.169215 11.033931 9.785782 34 H 6.956737 8.214971 8.615710 7.862057 6.537120 35 H 8.152260 8.969767 8.756977 7.676675 6.709823 36 H 6.255723 7.326189 7.328992 6.260281 4.972550 37 H 2.922394 4.252342 5.282174 5.303550 4.304216 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613895 9.736812 9.785094 8.719068 7.450768 43 H 8.520695 9.749980 10.035686 9.154711 7.836411 31 32 33 34 35 31 C 0.000000 32 H 15.003789 0.000000 33 H 13.457983 4.167118 0.000000 34 H 10.001886 5.503546 6.081393 0.000000 35 H 9.858426 7.869070 6.991793 4.191336 0.000000 36 H 8.647187 6.863912 4.862922 3.961903 5.183860 37 H 6.621749 9.745273 9.770384 5.003145 7.565879 38 H 4.582882 11.781526 11.256856 6.902114 8.596891 39 H 2.675766 14.044673 13.147260 9.020520 9.924190 40 H 2.676336 13.172113 11.220114 8.442864 7.762909 41 H 4.595761 10.703345 8.914012 6.100027 5.951141 42 H 11.094119 5.195805 2.573369 4.785753 6.274566 43 H 11.400943 4.810920 3.530610 4.753462 7.328226 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591748 2.279542 0.000000 39 H 8.314762 4.705621 2.453690 0.000000 40 H 6.592315 6.321140 4.956646 4.303347 0.000000 41 H 4.196559 4.776440 4.296375 4.955385 2.475203 42 H 2.491539 7.490834 8.824429 10.690718 8.999657 43 H 3.228693 6.971558 8.520717 10.600025 9.613835 41 42 43 41 H 0.000000 42 H 6.659499 0.000000 43 H 7.239260 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259632 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9810340719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9468829689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1215 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1947 1822. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001339 -0.000000263 -0.000000130 2 9 -0.000000315 -0.000001653 0.000000080 3 9 -0.000001215 0.000001110 0.000000030 4 8 0.000001032 0.000000621 -0.000000131 5 1 0.000001149 0.000000796 -0.000000095 6 7 0.000000023 0.000001999 -0.000000083 7 7 0.000000727 0.000001450 -0.000000057 8 7 0.000000255 0.000001707 -0.000000117 9 7 0.000000107 -0.000000126 0.000000033 10 7 -0.000000893 -0.000001930 0.000000134 11 6 0.000000663 0.000001652 -0.000000089 12 6 -0.000000298 0.000002056 -0.000000052 13 6 0.000000172 0.000001688 -0.000000034 14 6 0.000000389 0.000000991 -0.000000052 15 6 -0.000000249 0.000000086 0.000000171 16 6 -0.000000037 -0.000000486 -0.000000029 17 6 -0.000000447 -0.000001024 0.000000023 18 6 -0.000001277 -0.000000659 0.000000071 19 6 -0.000001662 -0.000000324 0.000000167 20 6 -0.000000949 0.000000548 0.000000125 21 6 -0.000000064 0.000000620 -0.000000110 22 6 0.000000405 0.000000086 -0.000000036 23 6 0.000001191 -0.000000709 -0.000000056 24 6 0.000000501 -0.000000585 -0.000000048 25 6 0.000000218 -0.000000890 -0.000000014 26 6 0.000000708 -0.000001234 -0.000000015 27 6 0.000000385 -0.000001546 -0.000000023 28 6 -0.000000357 -0.000001382 0.000000081 29 6 -0.000000798 -0.000001063 0.000000103 30 6 -0.000000541 -0.000000766 0.000000060 31 6 -0.000000652 -0.000001719 0.000000106 32 1 0.000000947 0.000001434 -0.000000113 33 1 -0.000000758 0.000002326 -0.000000000 34 1 0.000000575 -0.000000622 -0.000000043 35 1 -0.000001624 -0.000001369 0.000000239 36 1 -0.000000383 0.000000868 0.000000022 37 1 0.000001668 -0.000001037 -0.000000133 38 1 0.000001252 -0.000001253 -0.000000095 39 1 0.000000748 -0.000001757 -0.000000034 40 1 -0.000001391 -0.000001021 0.000000163 41 1 -0.000000873 -0.000000537 0.000000115 42 1 -0.000000319 0.000001888 -0.000000007 43 1 0.000000646 0.000002028 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000034 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 23 54 DE= -2.50D-11 DEPred=-1.14D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00178 0.00272 0.00901 0.01065 Eigenvalues --- 0.01202 0.01470 0.01525 0.01580 0.01794 Eigenvalues --- 0.01856 0.01886 0.01989 0.02037 0.02093 Eigenvalues --- 0.02103 0.02151 0.02157 0.02172 0.02187 Eigenvalues --- 0.02196 0.02212 0.02225 0.02252 0.02373 Eigenvalues --- 0.02436 0.02489 0.02513 0.02549 0.02630 Eigenvalues --- 0.02779 0.03558 0.04635 0.05273 0.05354 Eigenvalues --- 0.05666 0.05823 0.06618 0.06863 0.07403 Eigenvalues --- 0.07581 0.08269 0.09102 0.10067 0.12277 Eigenvalues --- 0.13099 0.14679 0.15776 0.15889 0.15964 Eigenvalues --- 0.15993 0.16000 0.16006 0.16016 0.16109 Eigenvalues --- 0.16658 0.17575 0.17993 0.20228 0.21220 Eigenvalues --- 0.22009 0.22419 0.22753 0.22923 0.23863 Eigenvalues --- 0.24051 0.24273 0.24548 0.24766 0.25004 Eigenvalues --- 0.25005 0.25284 0.25955 0.26704 0.27065 Eigenvalues --- 0.28562 0.29912 0.30723 0.31059 0.31882 Eigenvalues --- 0.32334 0.33285 0.34371 0.34843 0.34987 Eigenvalues --- 0.35071 0.35178 0.35226 0.35356 0.35402 Eigenvalues --- 0.35425 0.35476 0.35658 0.35675 0.35787 Eigenvalues --- 0.35968 0.35977 0.36471 0.40272 0.40674 Eigenvalues --- 0.42010 0.42556 0.43846 0.45805 0.46542 Eigenvalues --- 0.46669 0.47840 0.48508 0.48875 0.49771 Eigenvalues --- 0.50774 0.51080 0.51898 0.52347 0.53581 Eigenvalues --- 0.54905 0.56713 0.57722 0.58252 0.63173 Eigenvalues --- 0.64695 0.66778 1.28323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.80015484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40846 0.59154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 0.00000 -0.00000 3.29225 R2 3.23926 0.00000 0.00000 -0.00000 0.00000 3.23926 R3 2.53847 0.00000 -0.00000 0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 0.00000 -0.00000 1.84821 R6 2.59849 0.00000 0.00000 -0.00000 0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 -0.00000 0.00000 -0.00000 2.55984 R10 2.49616 0.00000 0.00000 -0.00000 0.00000 2.49616 R11 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R12 2.74565 0.00000 0.00000 -0.00000 0.00000 2.74565 R13 2.45984 0.00000 0.00000 -0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 -0.00000 0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 -0.00000 -0.00000 0.00000 -0.00000 2.98240 R22 2.77201 -0.00000 0.00000 -0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 -0.00000 0.00000 2.78936 R24 2.77222 0.00000 0.00000 -0.00000 0.00000 2.77222 R25 2.99857 -0.00000 -0.00000 -0.00000 -0.00000 2.99857 R26 2.54563 -0.00000 -0.00000 0.00000 -0.00000 2.54563 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 -0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 -0.00000 0.00000 -0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 0.00000 0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 0.00000 2.04830 R43 2.64408 0.00000 -0.00000 0.00000 -0.00000 2.64408 R44 2.71211 0.00000 -0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 -0.00000 0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91046 -0.00000 -0.00000 0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 0.00000 -0.00000 0.00000 2.09525 A7 2.27719 0.00000 -0.00000 0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 0.00000 0.00000 -0.00000 0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 0.00000 0.00000 1.90544 A18 1.96291 -0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.97560 0.00000 -0.00000 0.00000 -0.00000 1.97560 A22 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A23 2.00859 -0.00000 -0.00000 0.00000 -0.00000 2.00859 A24 2.11375 0.00000 0.00000 -0.00000 0.00000 2.11375 A25 2.11353 0.00000 0.00000 -0.00000 0.00000 2.11353 A26 2.02314 -0.00000 0.00000 -0.00000 0.00000 2.02314 A27 2.16536 0.00000 -0.00000 0.00000 -0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 0.00000 -0.00000 1.95420 A29 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 -0.00000 0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A35 2.07534 0.00000 -0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 0.00000 -0.00000 2.04537 A38 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 -0.00000 0.00000 2.16492 A40 2.11429 0.00000 0.00000 -0.00000 0.00000 2.11429 A41 2.05770 0.00000 0.00000 -0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 -0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 0.00000 -0.00000 2.11162 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02661 -0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 -0.00000 0.00000 2.12819 A47 1.92587 0.00000 0.00000 -0.00000 0.00000 1.92587 A48 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 0.00000 -0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 -0.00000 0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 -0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A60 2.07714 0.00000 -0.00000 0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 -0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 -0.00000 0.00000 2.08850 A65 2.09892 0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 -0.00000 0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 0.00000 -0.00000 0.00000 2.09239 A69 2.09354 0.00000 0.00000 -0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 -0.00000 0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 0.00000 0.00638 D2 3.13184 0.00000 0.00000 -0.00000 0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84886 -0.00000 -0.00001 0.00000 -0.00000 -0.84886 D6 1.67852 0.00000 -0.00000 0.00000 -0.00000 1.67851 D7 2.90045 -0.00000 -0.00000 0.00000 -0.00000 2.90044 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 0.00000 -0.00000 3.13457 D10 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13287 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00000 0.00000 3.11766 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11937 -0.00000 -0.00000 0.00000 -0.00000 -3.11938 D19 0.02052 -0.00000 -0.00000 0.00000 -0.00000 0.02052 D20 -0.84138 0.00000 0.00001 -0.00000 0.00000 -0.84137 D21 -2.99578 0.00000 0.00001 -0.00000 0.00000 -2.99578 D22 1.21452 0.00000 0.00001 -0.00000 0.00000 1.21453 D23 2.27154 0.00000 0.00001 -0.00000 0.00000 2.27154 D24 0.11713 0.00000 0.00001 -0.00000 0.00001 0.11713 D25 -1.95575 0.00000 0.00001 -0.00000 0.00001 -1.95574 D26 -0.00346 -0.00000 -0.00000 0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 0.00000 -0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 -0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 0.00000 -0.00000 0.00000 1.17823 D31 -1.30600 -0.00000 0.00000 -0.00000 0.00000 -1.30600 D32 -2.61178 -0.00000 -0.00000 0.00000 -0.00000 -2.61178 D33 -2.99333 0.00000 0.00000 -0.00000 0.00000 -2.99333 D34 0.80562 0.00000 0.00000 -0.00000 0.00000 0.80562 D35 -0.50016 -0.00000 -0.00000 0.00000 -0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00000 0.00000 -0.89629 D37 2.90267 0.00000 0.00000 -0.00000 0.00000 2.90267 D38 1.59689 -0.00000 -0.00000 -0.00000 -0.00000 1.59689 D39 -0.03236 -0.00000 -0.00000 0.00000 -0.00000 -0.03236 D40 -2.58343 0.00000 -0.00000 0.00000 -0.00000 -2.58344 D41 2.44211 0.00000 -0.00000 0.00000 -0.00000 2.44211 D42 -0.10896 0.00000 -0.00000 0.00000 -0.00000 -0.10896 D43 0.08146 -0.00000 0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 -0.00000 0.00000 -0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 -0.00000 0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 -0.00000 0.00000 0.19696 D47 -2.87260 0.00000 -0.00000 0.00000 -0.00000 -2.87260 D48 0.28531 0.00000 -0.00000 0.00000 -0.00000 0.28530 D49 -0.25155 -0.00000 -0.00000 0.00000 -0.00000 -0.25156 D50 2.90635 -0.00000 -0.00000 0.00000 -0.00000 2.90635 D51 2.31320 -0.00000 -0.00000 0.00000 -0.00000 2.31320 D52 -0.81208 -0.00000 -0.00000 0.00000 -0.00000 -0.81208 D53 0.01596 0.00000 0.00001 -0.00000 0.00001 0.01597 D54 3.06218 -0.00000 0.00000 -0.00000 0.00000 3.06219 D55 -2.55519 0.00000 0.00001 -0.00000 0.00001 -2.55519 D56 0.49103 0.00000 0.00000 -0.00000 0.00000 0.49103 D57 1.16962 0.00000 0.00001 -0.00000 0.00001 1.16962 D58 -2.06735 -0.00000 0.00000 -0.00000 0.00000 -2.06734 D59 -0.23756 -0.00000 0.00000 -0.00000 0.00000 -0.23756 D60 -2.57425 -0.00000 0.00000 -0.00000 0.00000 -2.57425 D61 2.28078 -0.00000 0.00000 -0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12857 0.00000 0.00000 -0.00000 0.00000 3.12857 D64 -0.20735 -0.00000 0.00000 -0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 -0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85084 -0.00000 0.00000 -0.00000 0.00000 -2.85083 D68 0.45755 0.00000 0.00000 0.00000 0.00000 0.45756 D69 0.48154 0.00000 0.00000 -0.00000 0.00000 0.48154 D70 -2.49326 0.00000 0.00000 0.00000 0.00000 -2.49325 D71 -0.24881 -0.00000 -0.00000 0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00000 -0.00000 2.71496 D73 2.79694 -0.00000 -0.00000 0.00000 -0.00000 2.79693 D74 -0.24643 -0.00000 -0.00000 0.00000 -0.00000 -0.24643 D75 -0.04920 -0.00000 -0.00002 0.00000 -0.00002 -0.04921 D76 3.07538 -0.00000 -0.00001 0.00000 -0.00001 3.07537 D77 1.28783 -0.00000 -0.00002 0.00000 -0.00002 1.28781 D78 -1.87078 -0.00000 -0.00001 0.00000 -0.00001 -1.87079 D79 -2.66727 -0.00000 -0.00001 0.00000 -0.00001 -2.66729 D80 0.45730 -0.00000 -0.00001 0.00000 -0.00001 0.45729 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95246 -0.00000 -0.00002 -0.00000 -0.00003 -2.95249 D86 0.18975 -0.00000 -0.00002 -0.00000 -0.00003 0.18973 D87 0.19968 -0.00000 -0.00003 -0.00000 -0.00003 0.19965 D88 -2.94129 -0.00000 -0.00003 -0.00000 -0.00003 -2.94132 D89 -3.13196 0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00901 0.00000 -0.00000 -0.00000 -0.00000 0.00901 D92 -3.12039 -0.00000 -0.00000 0.00000 -0.00000 -3.12039 D93 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D94 -0.00642 -0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 -0.00000 0.00000 -0.00703 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 0.00000 -0.00000 0.00000 3.12478 D100 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00445 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 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 0.000023 0.000004 NO Predicted change in Energy=-1.587896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730783 5.239327 7.315602 2 9 0 -1.079511 8.016937 3.887048 3 9 0 3.945397 9.708250 4.073018 4 8 0 3.113685 5.632044 4.849717 5 1 0 3.280789 5.418304 3.910072 6 7 0 5.201818 7.490062 0.926824 7 7 0 4.345850 6.050950 2.432737 8 7 0 4.955720 7.084442 3.061164 9 7 0 2.068314 7.504061 8.474340 10 7 0 -0.544622 9.412629 15.371767 11 6 0 4.517570 6.343121 1.156042 12 6 0 5.455011 7.929717 2.148934 13 6 0 4.961419 7.152175 4.512511 14 6 0 3.563672 6.915119 5.054706 15 6 0 2.451241 8.030362 4.957247 16 6 0 1.093618 7.559621 4.619554 17 6 0 0.155038 8.435462 4.211358 18 6 0 0.398007 9.853881 4.350903 19 6 0 1.687855 10.265452 4.332379 20 6 0 2.694976 9.394187 4.474903 21 6 0 3.121720 7.536354 6.307899 22 6 0 2.340397 6.870456 7.370297 23 6 0 1.069789 5.464144 8.881113 24 6 0 1.347510 6.719546 9.346850 25 6 0 0.942853 7.281670 10.650175 26 6 0 0.410053 6.470435 11.660024 27 6 0 0.023765 7.013321 12.874781 28 6 0 0.172672 8.387153 13.098278 29 6 0 0.710491 9.207528 12.100549 30 6 0 1.091163 8.653316 10.888530 31 6 0 -0.223916 8.954226 14.355621 32 1 0 4.136251 5.705655 0.371718 33 1 0 5.982302 8.833464 2.414702 34 1 0 0.856510 6.508443 4.717726 35 1 0 -0.441730 10.492460 4.620352 36 1 0 3.768330 8.308208 6.712431 37 1 0 0.512326 4.671933 9.358872 38 1 0 0.303045 5.402229 11.508090 39 1 0 -0.386458 6.377957 13.651249 40 1 0 0.826485 10.271000 12.275828 41 1 0 1.508010 9.282443 10.111363 42 1 0 5.362866 8.117211 4.807505 43 1 0 5.603936 6.360743 4.906223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231429 0.000000 3 F 5.948961 5.305169 0.000000 4 O 2.854336 4.919078 4.232076 0.000000 5 H 3.745956 5.075986 4.344179 0.978030 0.000000 6 N 7.611201 6.963880 4.049381 4.816806 4.108808 7 N 5.598185 5.951022 4.028242 2.745088 1.927982 8 N 5.648443 6.162438 2.988139 2.949826 2.510389 9 N 2.566246 5.587046 5.268161 4.211310 5.162656 10 N 9.353914 11.581573 12.161801 11.763909 12.726306 11 C 6.850162 6.448827 4.490014 4.014942 3.157467 12 C 6.913937 6.762294 3.023940 4.249157 3.759793 13 C 4.685436 6.134480 2.785493 2.416325 2.488726 14 C 3.358483 4.912898 2.985131 1.375060 1.905431 15 C 3.724349 3.689406 2.414471 2.490447 2.933867 16 C 3.613644 2.338416 3.612195 2.801642 3.142025 17 C 4.725947 1.343298 4.000744 4.125560 4.354806 18 C 5.644451 2.402620 3.561236 5.044564 5.308399 19 C 5.844946 3.593390 2.339709 4.875356 5.119632 20 C 5.124656 4.060682 1.350445 3.803882 4.058307 21 C 2.868188 4.872557 3.223395 2.398490 3.203281 22 C 1.742183 5.014300 4.636933 2.912895 3.868622 23 C 1.714141 6.006407 7.028467 4.523036 5.440760 24 C 2.542423 6.114171 6.595050 4.952397 5.915180 25 C 3.988906 7.097214 7.626438 6.409297 7.373402 26 C 4.704673 8.064094 8.974674 7.375147 8.331258 27 C 6.079920 9.110642 10.005642 8.709602 9.670485 28 C 6.765786 9.303321 9.870870 9.180356 10.143845 29 C 6.299470 8.490183 8.669290 8.434096 9.383419 30 C 4.982995 7.357822 7.463963 7.048825 7.997414 31 C 8.196535 10.545215 11.121316 10.608425 11.571310 32 H 7.363509 6.701025 5.454980 4.593858 3.651621 33 H 7.417011 7.259733 2.768438 4.940380 4.604087 34 H 3.020590 2.591092 4.493956 2.424940 2.778099 35 H 6.291231 2.659457 4.490149 6.026377 6.333143 36 H 3.732753 5.618646 2.992987 3.325675 4.054930 37 H 2.445715 6.607862 8.067882 5.293520 6.157181 38 H 4.431921 8.174866 9.332141 7.230936 8.160704 39 H 6.776401 9.925029 11.027164 9.501282 10.452759 40 H 7.123154 8.892988 8.793770 9.049768 9.977882 41 H 4.920639 6.858488 6.525625 6.602160 7.518665 42 H 5.269231 6.508572 2.253907 3.352112 3.524845 43 H 4.697233 6.960614 3.827635 2.595293 2.697688 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172150 6.618131 6.149444 0.000000 10 N 15.664425 14.235031 13.683025 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804109 15.399173 12 C 1.323236 2.200124 1.340129 7.187604 14.595819 13 C 3.609586 2.432505 1.452938 4.918329 12.383440 14 C 4.478113 2.869375 2.437351 3.778470 11.382327 15 C 4.909369 3.725690 3.280596 3.576810 10.924655 16 C 5.524346 4.199437 4.191682 3.976493 11.033022 17 C 6.095239 5.139290 5.118081 4.764572 11.224932 18 C 6.355199 5.807505 5.486890 5.031332 11.069900 19 C 5.625703 5.332505 4.734317 4.992582 11.295103 20 C 4.743291 4.251243 3.527683 4.467748 11.368245 21 C 5.769308 4.326869 3.756204 2.409185 9.955711 22 C 7.077428 5.391932 5.045228 1.301689 8.877472 23 C 9.189599 7.256616 7.183149 2.307332 7.766946 24 C 9.292267 7.565846 7.256871 1.377061 6.865310 25 C 10.617239 8.978939 8.586914 2.459752 5.389527 26 C 11.798399 10.040383 9.745793 3.737218 4.831661 27 C 13.030471 11.342083 10.983456 4.876975 3.509228 28 C 13.200052 11.688756 11.194564 5.074851 2.595162 29 C 12.164449 10.800296 10.209796 4.230234 3.509736 30 C 10.839106 9.426862 8.869262 2.846739 4.832367 31 C 14.557299 13.094539 12.565409 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553543 16.144773 33 H 2.151200 3.228108 2.128582 7.335245 14.519701 34 H 5.849463 4.195946 4.458642 4.070856 11.131310 35 H 7.382829 6.887205 6.571006 5.484895 10.805996 36 H 6.016435 4.872835 4.029795 2.577019 9.736807 37 H 10.051498 8.035479 8.076204 3.350290 7.729570 38 H 11.845683 9.956261 9.789167 4.091151 5.632925 39 H 13.941901 12.180176 11.882251 5.839042 3.492052 40 H 12.477060 11.273029 10.588426 4.863065 3.493075 41 H 10.060448 8.800976 8.150045 2.481215 5.648194 42 H 3.934328 3.308063 2.069321 4.967464 12.172927 43 H 4.156040 2.792290 2.085225 5.151626 12.515846 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612490 1.517850 0.000000 15 C 4.643884 4.113317 2.696292 1.578216 0.000000 16 C 5.019884 5.026199 3.890675 2.589576 1.476067 17 C 5.722284 5.709561 4.983855 3.826416 2.448062 18 C 6.285171 5.841606 5.305662 4.376424 2.812231 19 C 5.786285 4.941109 4.521190 3.907068 2.443122 20 C 4.862684 3.895202 3.188227 2.690089 1.466997 21 C 5.469354 4.784973 2.599135 1.466883 1.586773 22 C 6.605689 6.171344 3.887938 2.619228 2.679642 23 C 8.505088 8.404252 6.089246 4.792303 4.887803 24 C 8.790923 8.375325 6.051309 4.834472 4.712227 25 C 10.188132 9.646275 7.337340 6.189694 5.936767 26 C 11.279253 10.864710 8.500979 7.333026 7.178234 27 C 12.568703 12.057446 9.712222 8.584529 8.343522 28 C 12.871411 12.165545 9.908212 8.852390 8.461417 29 C 11.936537 11.098554 8.937179 7.939753 7.445985 30 C 10.573485 9.795269 7.608279 6.570245 6.117025 31 C 14.266340 13.501965 11.270400 10.247478 9.815266 32 H 1.080245 3.137527 4.463125 4.870424 5.410230 33 H 3.151424 1.079549 2.875715 4.061951 4.424692 34 H 5.110409 5.455723 4.160141 2.758199 2.217381 35 H 7.335742 6.888186 6.353199 5.387882 3.813752 36 H 5.941076 4.879923 2.756723 2.175002 2.211920 37 H 9.280154 9.328799 7.030877 5.733100 5.866238 38 H 11.216613 10.978376 8.584922 7.386927 7.378034 39 H 13.423149 12.993613 10.616767 9.475897 9.293474 40 H 12.357264 11.377998 9.332407 8.420138 7.824444 41 H 9.894183 8.989381 6.914566 5.949769 5.387236 42 H 4.146698 2.666767 1.086036 2.177896 2.916766 43 H 3.904403 3.175925 1.092796 2.119448 3.567873 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785158 2.390196 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638986 3.742336 4.076686 3.661506 2.644528 22 C 3.097740 4.147762 4.668023 4.602256 3.857234 23 C 4.748946 5.610001 6.343806 6.642707 6.123819 24 C 4.808068 5.544334 5.973700 6.150952 5.718850 25 C 6.038905 6.588645 6.825976 7.026559 6.757710 26 C 7.156941 7.707722 8.054259 8.350408 8.086727 27 C 8.342170 8.780354 8.992515 9.290758 9.130270 28 C 8.568648 8.887069 8.872352 9.092017 9.040948 29 C 7.669920 7.946316 7.782828 7.900564 7.881846 30 C 6.363665 6.745992 6.682992 6.777768 6.652497 31 C 9.923298 10.164585 10.064320 10.287836 10.312230 32 H 5.544268 6.168041 6.856833 6.517149 5.702514 33 H 5.512103 6.110924 5.997873 4.916336 3.919867 34 H 1.082051 2.112315 3.396578 3.867137 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477729 4.396298 4.396020 3.718041 2.708869 37 H 5.580124 6.386603 7.207316 7.611502 7.135600 38 H 7.261631 7.903461 8.429207 8.778352 8.433432 39 H 9.228135 9.676678 9.959612 10.308091 10.138945 40 H 8.126590 8.297934 7.947453 7.990017 8.069355 41 H 5.770599 6.112117 5.894196 5.864752 5.761169 42 H 4.309606 5.251490 5.279615 4.283269 2.976396 43 H 4.675730 5.871779 6.293813 5.559833 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217062 1.367507 0.000000 25 C 4.864945 3.588847 2.539506 1.475936 0.000000 26 C 6.093813 4.721017 3.028237 2.508317 1.400633 27 C 7.279754 5.973821 4.409478 3.779537 2.421901 28 C 7.451845 6.309451 5.208962 4.270172 2.794366 29 C 6.493199 5.522117 4.950433 3.765462 2.422087 30 C 5.133512 4.137286 3.768421 2.486354 1.400079 31 C 8.830033 7.727390 6.620014 5.705345 4.229554 32 H 6.294360 7.318603 9.048277 9.452938 10.877880 33 H 5.002240 6.455602 8.792018 8.602595 9.778913 34 H 2.952359 3.060900 4.297655 4.659875 5.983250 35 H 4.927936 5.331167 6.761859 6.306825 6.970294 36 H 1.085131 2.130472 4.480403 3.914637 4.954082 37 H 4.931762 3.482783 1.080100 2.211424 2.943390 38 H 6.288196 4.840230 2.737286 2.738099 2.162792 39 H 8.220340 6.865031 5.070494 4.653083 3.404440 40 H 6.954320 6.157910 5.889750 4.632840 3.404759 41 H 4.485446 3.744862 4.035463 2.679306 2.147746 42 H 2.758861 4.154229 6.485643 6.219502 7.373699 43 H 3.083529 4.120941 6.096075 6.161581 7.454313 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911980 13.226833 13.596533 12.710799 11.338632 33 H 11.050332 12.174988 12.169215 11.033927 9.785778 34 H 6.956742 8.214981 8.615732 7.862090 6.537152 35 H 8.152251 8.969765 8.756999 7.676718 6.709863 36 H 6.255726 7.326190 7.328986 6.260269 4.972537 37 H 2.922391 4.252341 5.282176 5.303554 4.304220 38 H 1.084250 2.131069 3.384592 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613898 9.736812 9.785085 8.719052 7.450752 43 H 8.520697 9.749978 10.035673 9.154688 7.836390 31 32 33 34 35 31 C 0.000000 32 H 15.003793 0.000000 33 H 13.457982 4.167118 0.000000 34 H 10.001910 5.503540 6.081397 0.000000 35 H 9.858452 7.869072 6.991806 4.191336 0.000000 36 H 8.647180 6.863912 4.862925 3.961906 5.183855 37 H 6.621752 9.745273 9.770387 5.003146 7.565866 38 H 4.582882 11.781524 11.256867 6.902107 8.596864 39 H 2.675766 14.044673 13.147267 9.020523 9.924177 40 H 2.676336 13.172120 11.220106 8.442905 7.762972 41 H 4.595761 10.703352 8.914004 6.100070 5.951204 42 H 11.094109 5.195805 2.573369 4.785753 6.274565 43 H 11.400928 4.810922 3.530607 4.753461 7.328225 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591757 2.279533 0.000000 39 H 8.314766 4.705618 2.453689 0.000000 40 H 6.592298 6.321145 4.956646 4.303347 0.000000 41 H 4.196537 4.776446 4.296376 4.955385 2.475202 42 H 2.491539 7.490835 8.824441 10.690722 8.999633 43 H 3.228693 6.971560 8.520731 10.600029 9.613804 41 42 43 41 H 0.000000 42 H 6.659474 0.000000 43 H 7.239229 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259627 0.0643839 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9806941899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9465430968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000012 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2025 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1947 1822. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001347 -0.000000259 -0.000000088 2 9 -0.000000220 -0.000001630 0.000000093 3 9 -0.000001360 0.000001088 0.000000129 4 8 0.000001039 0.000000621 -0.000000133 5 1 0.000001172 0.000000787 -0.000000096 6 7 -0.000000039 0.000002016 -0.000000088 7 7 0.000000825 0.000001493 -0.000000097 8 7 0.000000213 0.000001721 -0.000000089 9 7 0.000000027 -0.000000091 0.000000007 10 7 -0.000000956 -0.000001875 0.000000250 11 6 0.000000585 0.000001574 -0.000000064 12 6 -0.000000263 0.000002045 0.000000036 13 6 0.000000248 0.000001703 -0.000000113 14 6 0.000000325 0.000000760 -0.000000097 15 6 -0.000000177 0.000000469 -0.000000026 16 6 -0.000000065 -0.000000481 0.000000010 17 6 -0.000000632 -0.000001058 0.000000058 18 6 -0.000001259 -0.000000855 0.000000140 19 6 -0.000001338 -0.000000241 0.000000171 20 6 -0.000001048 0.000000534 -0.000000010 21 6 0.000000018 0.000000568 0.000000043 22 6 0.000000407 0.000000025 -0.000000067 23 6 0.000001253 -0.000000676 -0.000000093 24 6 0.000000476 -0.000000646 -0.000000018 25 6 0.000000255 -0.000000846 -0.000000027 26 6 0.000000726 -0.000001229 0.000000013 27 6 0.000000465 -0.000001296 0.000000090 28 6 -0.000000418 -0.000001385 0.000000215 29 6 -0.000000957 -0.000001160 0.000000207 30 6 -0.000000578 -0.000000770 0.000000082 31 6 -0.000000503 -0.000001897 -0.000000307 32 1 0.000000940 0.000001435 -0.000000138 33 1 -0.000000747 0.000002363 0.000000006 34 1 0.000000563 -0.000000663 -0.000000030 35 1 -0.000001693 -0.000001299 0.000000198 36 1 -0.000000384 0.000000903 0.000000019 37 1 0.000001665 -0.000001041 -0.000000127 38 1 0.000001346 -0.000001302 -0.000000070 39 1 0.000000843 -0.000001772 -0.000000040 40 1 -0.000001478 -0.000001023 0.000000104 41 1 -0.000000947 -0.000000516 0.000000064 42 1 -0.000000327 0.000001890 -0.000000012 43 1 0.000000652 0.000002017 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000087 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 23 55 DE= 2.73D-11 DEPred=-1.59D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00243 0.00273 0.00820 0.01068 Eigenvalues --- 0.01213 0.01431 0.01511 0.01568 0.01793 Eigenvalues --- 0.01857 0.01885 0.01961 0.02032 0.02091 Eigenvalues --- 0.02103 0.02132 0.02151 0.02159 0.02187 Eigenvalues --- 0.02197 0.02212 0.02226 0.02250 0.02367 Eigenvalues --- 0.02438 0.02492 0.02508 0.02554 0.02626 Eigenvalues --- 0.02772 0.03555 0.04250 0.05282 0.05373 Eigenvalues --- 0.05650 0.05813 0.06596 0.06866 0.07357 Eigenvalues --- 0.07538 0.08254 0.09078 0.10085 0.12276 Eigenvalues --- 0.13074 0.14394 0.15712 0.15879 0.15963 Eigenvalues --- 0.15993 0.16000 0.16005 0.16015 0.16103 Eigenvalues --- 0.16659 0.17552 0.17962 0.20189 0.21200 Eigenvalues --- 0.21988 0.22251 0.22727 0.22914 0.23842 Eigenvalues --- 0.24039 0.24264 0.24497 0.24764 0.24987 Eigenvalues --- 0.25005 0.25290 0.25950 0.26715 0.26890 Eigenvalues --- 0.28643 0.29650 0.30589 0.31079 0.31856 Eigenvalues --- 0.32306 0.33274 0.34313 0.34830 0.34982 Eigenvalues --- 0.35045 0.35172 0.35217 0.35350 0.35392 Eigenvalues --- 0.35424 0.35479 0.35649 0.35665 0.35784 Eigenvalues --- 0.35963 0.35977 0.36458 0.40217 0.40533 Eigenvalues --- 0.42017 0.42555 0.43746 0.45790 0.46303 Eigenvalues --- 0.46652 0.47834 0.48476 0.48665 0.49739 Eigenvalues --- 0.50420 0.50998 0.51858 0.52294 0.53560 Eigenvalues --- 0.54855 0.56691 0.57677 0.58187 0.63152 Eigenvalues --- 0.64714 0.66816 1.28258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.07338194D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23859 0.76141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 -0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 -0.00000 -0.00000 0.00000 0.00000 2.74565 R13 2.45984 0.00000 -0.00000 0.00000 0.00000 2.45984 R14 2.60227 0.00000 -0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 -0.00000 0.00000 2.06508 R21 2.98240 0.00000 0.00000 -0.00000 -0.00000 2.98240 R22 2.77201 0.00000 -0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 -0.00000 0.00000 0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 -0.00000 0.00000 0.00000 2.73222 R29 2.55878 0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 0.00000 -0.00000 0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 0.00000 -0.00000 0.00000 2.61819 R40 2.04894 0.00000 0.00000 -0.00000 0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55426 0.00000 -0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 0.00000 0.00000 1.92403 A16 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 0.00000 -0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97560 -0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 -0.00000 0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 0.00000 0.00000 2.11375 A25 2.11353 0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 -0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A32 2.08358 0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 -0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 0.00000 0.00000 2.16492 A40 2.11429 -0.00000 -0.00000 0.00000 0.00000 2.11430 A41 2.05770 -0.00000 -0.00000 0.00000 0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 0.00000 0.00000 2.10985 A43 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02661 A46 2.12819 0.00000 -0.00000 0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 0.00000 0.00000 1.92587 A48 1.94729 0.00000 0.00000 -0.00000 0.00000 1.94729 A49 1.99239 -0.00000 0.00000 -0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 -0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 0.00000 -0.00000 2.09354 A70 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 0.00000 -0.00000 0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 -0.00000 -0.00000 -0.00000 3.13184 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84886 0.00000 0.00000 -0.00001 -0.00000 -0.84887 D6 1.67851 -0.00000 0.00000 -0.00000 -0.00000 1.67851 D7 2.90044 -0.00000 0.00000 -0.00000 -0.00000 2.90044 D8 -0.00790 -0.00000 -0.00000 0.00000 -0.00000 -0.00790 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13287 D12 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 0.00000 0.00000 3.11766 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11938 0.00000 0.00000 -0.00000 -0.00000 -3.11938 D19 0.02052 0.00000 0.00000 -0.00000 -0.00000 0.02052 D20 -0.84137 0.00000 -0.00000 0.00001 0.00001 -0.84136 D21 -2.99578 0.00000 -0.00000 0.00001 0.00001 -2.99577 D22 1.21453 0.00000 -0.00000 0.00001 0.00001 1.21454 D23 2.27154 0.00000 -0.00000 0.00002 0.00001 2.27155 D24 0.11713 0.00000 -0.00000 0.00002 0.00001 0.11714 D25 -1.95574 -0.00000 -0.00000 0.00002 0.00001 -1.95573 D26 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 -0.00000 0.00000 -3.12992 D28 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 0.00000 -0.00000 -0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 -0.00000 -0.00000 -0.00000 -1.30601 D32 -2.61178 0.00000 0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99333 0.00000 -0.00000 -0.00000 -0.00000 -2.99334 D34 0.80562 -0.00000 -0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 0.00000 0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 0.00000 -0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 D38 1.59689 0.00000 0.00000 -0.00000 -0.00000 1.59688 D39 -0.03236 -0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 -0.00000 0.00000 0.00000 0.00000 -2.58343 D41 2.44211 -0.00000 0.00000 0.00000 0.00000 2.44211 D42 -0.10896 -0.00000 0.00000 0.00000 0.00001 -0.10896 D43 0.08146 0.00000 -0.00000 -0.00000 -0.00000 0.08146 D44 2.67880 0.00000 0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 -0.00000 0.00000 -0.00000 -2.40038 D46 0.19696 0.00000 -0.00000 -0.00000 -0.00000 0.19696 D47 -2.87260 -0.00000 0.00000 -0.00001 -0.00000 -2.87260 D48 0.28530 -0.00000 0.00000 -0.00000 -0.00000 0.28530 D49 -0.25156 -0.00000 0.00000 -0.00001 -0.00000 -0.25156 D50 2.90635 0.00000 0.00000 -0.00001 -0.00000 2.90635 D51 2.31320 -0.00000 0.00000 -0.00001 -0.00000 2.31319 D52 -0.81208 -0.00000 0.00000 -0.00001 -0.00000 -0.81209 D53 0.01597 -0.00000 -0.00000 0.00001 0.00001 0.01598 D54 3.06219 0.00000 -0.00000 0.00001 0.00000 3.06219 D55 -2.55519 -0.00000 -0.00000 0.00001 0.00001 -2.55518 D56 0.49103 0.00000 -0.00000 0.00001 0.00000 0.49104 D57 1.16962 0.00000 -0.00000 0.00001 0.00001 1.16963 D58 -2.06734 0.00000 -0.00000 0.00001 0.00001 -2.06734 D59 -0.23756 0.00000 -0.00000 0.00000 0.00000 -0.23756 D60 -2.57425 0.00000 -0.00000 0.00000 0.00000 -2.57425 D61 2.28078 0.00000 -0.00000 0.00000 0.00000 2.28078 D62 -0.05591 0.00000 0.00000 -0.00000 0.00000 -0.05591 D63 3.12857 0.00000 -0.00000 0.00000 0.00000 3.12858 D64 -0.20734 0.00000 -0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 -0.00000 0.00000 0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 -0.00000 0.00001 0.00000 0.45756 D69 0.48154 -0.00000 -0.00000 0.00000 0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 0.00001 0.00000 -2.49325 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 0.00000 -0.00001 -0.00000 2.71496 D73 2.79693 0.00000 0.00000 -0.00001 -0.00001 2.79693 D74 -0.24643 0.00000 0.00000 -0.00000 -0.00000 -0.24643 D75 -0.04921 0.00000 0.00001 0.00000 0.00001 -0.04920 D76 3.07537 0.00000 0.00001 0.00000 0.00001 3.07538 D77 1.28781 0.00000 0.00001 0.00000 0.00001 1.28783 D78 -1.87079 0.00000 0.00001 0.00000 0.00001 -1.87078 D79 -2.66729 0.00000 0.00001 0.00000 0.00002 -2.66727 D80 0.45729 0.00000 0.00001 0.00000 0.00001 0.45731 D81 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95249 0.00000 0.00002 0.00000 0.00002 -2.95247 D86 0.18973 0.00000 0.00002 0.00000 0.00002 0.18975 D87 0.19965 0.00000 0.00002 0.00000 0.00002 0.19967 D88 -2.94132 0.00000 0.00002 0.00000 0.00002 -2.94130 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02182 0.00000 0.00000 -0.00000 0.00000 0.02182 D91 0.00901 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 -0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D94 -0.00642 0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D99 3.12478 0.00000 -0.00000 0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 0.00000 -0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 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=-4.191751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730801 5.239320 7.315607 2 9 0 -1.079513 8.016961 3.887081 3 9 0 3.945404 9.708245 4.073006 4 8 0 3.113679 5.632043 4.849712 5 1 0 3.280776 5.418306 3.910065 6 7 0 5.201821 7.490055 0.926817 7 7 0 4.345833 6.050952 2.432729 8 7 0 4.955716 7.084435 3.061157 9 7 0 2.068319 7.504059 8.474338 10 7 0 -0.544653 9.412633 15.371751 11 6 0 4.517557 6.343122 1.156033 12 6 0 5.455019 7.929704 2.148928 13 6 0 4.961418 7.152167 4.512504 14 6 0 3.563672 6.915116 5.054703 15 6 0 2.451248 8.030364 4.957252 16 6 0 1.093620 7.559631 4.619566 17 6 0 0.155040 8.435478 4.211382 18 6 0 0.398018 9.853896 4.350932 19 6 0 1.687868 10.265458 4.332396 20 6 0 2.694986 9.394189 4.474908 21 6 0 3.121729 7.536349 6.307899 22 6 0 2.340407 6.870452 7.370298 23 6 0 1.069803 5.464138 8.881117 24 6 0 1.347517 6.719543 9.346850 25 6 0 0.942853 7.281669 10.650172 26 6 0 0.410078 6.470429 11.660030 27 6 0 0.023783 7.013317 12.874784 28 6 0 0.172657 8.387155 13.098269 29 6 0 0.710452 9.207534 12.100530 30 6 0 1.091132 8.653320 10.888514 31 6 0 -0.223940 8.954230 14.355608 32 1 0 4.136230 5.705662 0.371709 33 1 0 5.982323 8.833444 2.414696 34 1 0 0.856507 6.508454 4.717737 35 1 0 -0.441712 10.492478 4.620394 36 1 0 3.768346 8.308198 6.712431 37 1 0 0.512343 4.671926 9.358877 38 1 0 0.303096 5.402220 11.508107 39 1 0 -0.386421 6.377951 13.651261 40 1 0 0.826421 10.271010 12.275799 41 1 0 1.507960 9.282450 10.111340 42 1 0 5.362871 8.117200 4.807498 43 1 0 5.603934 6.360732 4.906213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231438 0.000000 3 F 5.948967 5.305167 0.000000 4 O 2.854334 4.919080 4.232075 0.000000 5 H 3.745955 5.075989 4.344174 0.978030 0.000000 6 N 7.611204 6.963904 4.049377 4.816809 4.108810 7 N 5.598182 5.951027 4.028231 2.745086 1.927981 8 N 5.648441 6.162447 2.988134 2.949826 2.510389 9 N 2.566246 5.587025 5.268169 4.211311 5.162655 10 N 9.353913 11.581521 12.161811 11.763909 12.726304 11 C 6.850163 6.448841 4.490004 4.014943 3.157467 12 C 6.913939 6.762315 3.023941 4.249160 3.759795 13 C 4.685431 6.134483 2.785494 2.416325 2.488727 14 C 3.358481 4.912899 2.985133 1.375060 1.905430 15 C 3.724354 3.689407 2.414472 2.490446 2.933865 16 C 3.613652 2.338416 3.612193 2.801643 3.142025 17 C 4.725956 1.343298 4.000742 4.125561 4.354807 18 C 5.644459 2.402620 3.561236 5.044565 5.308400 19 C 5.844951 3.593388 2.339709 4.875355 5.119629 20 C 5.124662 4.060682 1.350445 3.803882 4.058305 21 C 2.868188 4.872555 3.223401 2.398491 3.203282 22 C 1.742183 5.014293 4.636940 2.912896 3.868622 23 C 1.714141 6.006402 7.028474 4.523035 5.440759 24 C 2.542423 6.114152 6.595058 4.952397 5.915179 25 C 3.988906 7.097184 7.626447 6.409296 7.373401 26 C 4.704673 8.064080 8.974682 7.375146 8.331257 27 C 6.079920 9.110619 10.005651 8.709601 9.670484 28 C 6.765785 9.303276 9.870879 9.180356 10.143843 29 C 6.299469 8.490122 8.669300 8.434097 9.383418 30 C 4.982994 7.357766 7.463972 7.048825 7.997412 31 C 8.196534 10.545167 11.121325 10.608425 11.571308 32 H 7.363510 6.701038 5.454968 4.593859 3.651621 33 H 7.417014 7.259758 2.768448 4.940383 4.604090 34 H 3.020599 2.591092 4.493954 2.424940 2.778099 35 H 6.291236 2.659459 4.490149 6.026376 6.333143 36 H 3.732750 5.618644 2.992999 3.325676 4.054930 37 H 2.445716 6.607860 8.067889 5.293519 6.157179 38 H 4.431921 8.174871 9.332147 7.230934 8.160703 39 H 6.776401 9.925016 11.027172 9.501281 10.452758 40 H 7.123153 8.892914 8.793780 9.049769 9.977881 41 H 4.920638 6.858417 6.525635 6.602161 7.518663 42 H 5.269226 6.508573 2.253910 3.352112 3.524845 43 H 4.697223 6.960617 3.827636 2.595294 2.697691 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172154 6.618130 6.149446 0.000000 10 N 15.664431 14.235029 13.683030 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804110 15.399172 12 C 1.323237 2.200124 1.340129 7.187610 14.595828 13 C 3.609586 2.432506 1.452938 4.918332 12.383448 14 C 4.478116 2.869373 2.437352 3.778471 11.382329 15 C 4.909378 3.725687 3.280598 3.576804 10.924646 16 C 5.524360 4.199437 4.191687 3.976480 11.032997 17 C 6.095260 5.139292 5.118088 4.764554 11.224894 18 C 6.355221 5.807506 5.486898 5.031314 11.069860 19 C 5.625718 5.332502 4.734321 4.992570 11.295079 20 C 4.743300 4.251238 3.527684 4.467745 11.368237 21 C 5.769313 4.326868 3.756205 2.409185 9.955712 22 C 7.077432 5.391930 5.045229 1.301689 8.877472 23 C 9.189602 7.256613 7.183148 2.307332 7.766944 24 C 9.292271 7.565844 7.256872 1.377061 6.865310 25 C 10.617243 8.978937 8.586916 2.459752 5.389527 26 C 11.798402 10.040380 9.745792 3.737216 4.831661 27 C 13.030475 11.342081 10.983456 4.876974 3.509228 28 C 13.200057 11.688754 11.194568 5.074852 2.595162 29 C 12.164455 10.800295 10.209803 4.230235 3.509736 30 C 10.839112 9.426860 8.869269 2.846741 4.832367 31 C 14.557305 13.094537 12.565413 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553542 16.144769 33 H 2.151200 3.228108 2.128582 7.335254 14.519716 34 H 5.849475 4.195946 4.458646 4.070845 11.131287 35 H 7.382853 6.887207 6.571013 5.484869 10.805941 36 H 6.016439 4.872833 4.029795 2.577023 9.736815 37 H 10.051501 8.035477 8.076202 3.350290 7.729567 38 H 11.845685 9.956257 9.789162 4.091148 5.632925 39 H 13.941904 12.180173 11.882250 5.839040 3.492052 40 H 12.477068 11.273029 10.588436 4.863068 3.493075 41 H 10.060455 8.800976 8.150054 2.481220 5.648194 42 H 3.934327 3.308062 2.069321 4.967467 12.172938 43 H 4.156038 2.792294 2.085226 5.151630 12.515859 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054220 3.612494 1.517850 0.000000 15 C 4.643887 4.113327 2.696291 1.578216 0.000000 16 C 5.019891 5.026213 3.890676 2.589576 1.476068 17 C 5.722295 5.709580 4.983857 3.826417 2.448062 18 C 6.285182 5.841626 5.305664 4.376424 2.812231 19 C 5.786290 4.941125 4.521190 3.907066 2.443121 20 C 4.862684 3.895212 3.188227 2.690089 1.466997 21 C 5.469356 4.784978 2.599134 1.466883 1.586772 22 C 6.605691 6.171348 3.887937 2.619228 2.679641 23 C 8.505089 8.404255 6.089244 4.792302 4.887804 24 C 8.790923 8.375330 6.051310 4.834472 4.712223 25 C 10.188132 9.646281 7.337343 6.189695 5.936761 26 C 11.279253 10.864713 8.500977 7.333025 7.178232 27 C 12.568703 12.057450 9.712222 8.584529 8.343518 28 C 12.871410 12.165553 9.908218 8.852391 8.461408 29 C 11.936536 11.098565 8.937191 7.939756 7.445973 30 C 10.573485 9.795279 7.608290 6.570248 6.117013 31 C 14.266340 13.501973 11.270407 10.247479 9.815256 32 H 1.080245 3.137527 4.463126 4.870424 5.410232 33 H 3.151424 1.079549 2.875715 4.061956 4.424705 34 H 5.110416 5.455735 4.160142 2.758199 2.217381 35 H 7.335755 6.888207 6.353199 5.387880 3.813751 36 H 5.941077 4.879927 2.756721 2.175002 2.211921 37 H 9.280155 9.328801 7.030875 5.733099 5.866239 38 H 11.216612 10.978375 8.584913 7.386923 7.378035 39 H 13.423149 12.993615 10.616764 9.475895 9.293472 40 H 12.357264 11.378012 9.332424 8.420142 7.824429 41 H 9.894182 8.989394 6.914582 5.949773 5.387220 42 H 4.146698 2.666766 1.086037 2.177896 2.916764 43 H 3.904404 3.175921 1.092796 2.119448 3.567871 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785156 2.390195 1.354046 0.000000 20 C 2.439447 2.727617 2.345797 1.339294 0.000000 21 C 2.638985 3.742334 4.076683 3.661503 2.644529 22 C 3.097736 4.147756 4.668017 4.602252 3.857234 23 C 4.748944 5.609998 6.343804 6.642706 6.123822 24 C 4.808058 5.544318 5.973685 6.150943 5.718848 25 C 6.038890 6.588622 6.825952 7.026545 6.757706 26 C 7.156935 7.707712 8.054248 8.350402 8.086727 27 C 8.342160 8.780336 8.992497 9.290748 9.130269 28 C 8.568626 8.887035 8.872317 9.091996 9.040941 29 C 7.669890 7.946269 7.782780 7.900534 7.881835 30 C 6.363636 6.745948 6.682946 6.777740 6.652487 31 C 9.923274 10.164549 10.064282 10.287813 10.312223 32 H 5.544273 6.168051 6.856842 6.517151 5.702512 33 H 5.512120 6.110948 5.997899 4.916359 3.919884 34 H 1.082051 2.112315 3.396578 3.867135 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477729 4.396297 4.396017 3.718040 2.708872 37 H 5.580124 6.386602 7.207315 7.611502 7.135604 38 H 7.261634 7.903465 8.429210 8.778354 8.433436 39 H 9.228130 9.676668 9.959601 10.308085 10.138946 40 H 8.126553 8.297876 7.947391 7.989979 8.069341 41 H 5.770560 6.112058 5.894135 5.864713 5.761153 42 H 4.309606 5.251491 5.279614 4.283267 2.976394 43 H 4.675731 5.871780 6.293814 5.559832 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093812 4.721016 3.028237 2.508316 1.400633 27 C 7.279754 5.973820 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270172 2.794366 29 C 6.493203 5.522118 4.950431 3.765462 2.422087 30 C 5.133515 4.137287 3.768419 2.486354 1.400079 31 C 8.830034 7.727390 6.620013 5.705345 4.229554 32 H 6.294361 7.318604 9.048277 9.452937 10.877878 33 H 5.002247 6.455608 8.792023 8.602602 9.778922 34 H 2.952358 3.060896 4.297654 4.659865 5.983235 35 H 4.927929 5.331156 6.761852 6.306804 6.970261 36 H 1.085131 2.130473 4.480403 3.914640 4.954086 37 H 4.931762 3.482783 1.080100 2.211423 2.943389 38 H 6.288192 4.840227 2.737288 2.738098 2.162792 39 H 8.220338 6.865030 5.070495 4.653082 3.404440 40 H 6.954325 6.157912 5.889747 4.632840 3.404759 41 H 4.485452 3.744865 4.035461 2.679306 2.147746 42 H 2.758860 4.154228 6.485641 6.219504 7.373703 43 H 3.083527 4.120939 6.096071 6.161582 7.454318 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911980 13.226831 13.596530 12.710794 11.338628 33 H 11.050337 12.174995 12.169228 11.033944 9.785794 34 H 6.956737 8.214971 8.615712 7.862061 6.537124 35 H 8.152233 8.969739 8.756951 7.676653 6.709802 36 H 6.255725 7.326190 7.328992 6.260281 4.972549 37 H 2.922393 4.252341 5.282174 5.303550 4.304217 38 H 1.084250 2.131070 3.384592 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613896 9.736813 9.785094 8.719067 7.450767 43 H 8.520694 9.749979 10.035683 9.154706 7.836406 31 32 33 34 35 31 C 0.000000 32 H 15.003789 0.000000 33 H 13.457996 4.167118 0.000000 34 H 10.001888 5.503545 6.081411 0.000000 35 H 9.858399 7.869083 6.991832 4.191336 0.000000 36 H 8.647188 6.863912 4.862931 3.961905 5.183849 37 H 6.621749 9.745273 9.770392 5.003146 7.565862 38 H 4.582882 11.781525 11.256866 6.902111 8.596863 39 H 2.675765 14.044672 13.147271 9.020519 9.924160 40 H 2.676336 13.172114 11.220128 8.442869 7.762889 41 H 4.595761 10.703346 8.914026 6.100034 5.951124 42 H 11.094119 5.195805 2.573369 4.785753 6.274562 43 H 11.400939 4.810924 3.530600 4.753462 7.328223 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591750 2.279540 0.000000 39 H 8.314764 4.705619 2.453690 0.000000 40 H 6.592315 6.321141 4.956646 4.303347 0.000000 41 H 4.196557 4.776441 4.296375 4.955385 2.475203 42 H 2.491537 7.490833 8.824431 10.690719 8.999655 43 H 3.228689 6.971555 8.520717 10.600024 9.613829 41 42 43 41 H 0.000000 42 H 6.659495 0.000000 43 H 7.239253 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259632 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9809263926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9467752949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000004 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3240 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1350. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1081 352. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001293 -0.000000257 -0.000000127 2 9 -0.000000323 -0.000001674 0.000000037 3 9 -0.000001104 0.000001194 0.000000097 4 8 0.000001051 0.000000639 -0.000000066 5 1 0.000001184 0.000000741 -0.000000171 6 7 -0.000000060 0.000001997 -0.000000023 7 7 0.000000793 0.000001399 -0.000000129 8 7 0.000000257 0.000001802 -0.000000034 9 7 0.000000052 -0.000000155 -0.000000052 10 7 -0.000000882 -0.000001943 0.000000133 11 6 0.000000617 0.000001601 -0.000000105 12 6 -0.000000258 0.000002070 -0.000000055 13 6 0.000000165 0.000001633 -0.000000053 14 6 0.000000383 0.000001020 -0.000000051 15 6 -0.000000382 0.000000139 -0.000000117 16 6 0.000000027 -0.000000459 0.000000055 17 6 -0.000000429 -0.000000880 0.000000125 18 6 -0.000001322 -0.000000996 0.000000214 19 6 -0.000001563 0.000000050 0.000000105 20 6 -0.000001132 0.000000270 0.000000119 21 6 0.000000025 0.000000455 0.000000066 22 6 0.000000435 0.000000110 -0.000000014 23 6 0.000001208 -0.000000737 -0.000000124 24 6 0.000000565 -0.000000524 -0.000000035 25 6 0.000000218 -0.000000865 0.000000020 26 6 0.000000651 -0.000001207 -0.000000033 27 6 0.000000405 -0.000001443 -0.000000007 28 6 -0.000000354 -0.000001419 0.000000094 29 6 -0.000000835 -0.000001107 0.000000152 30 6 -0.000000503 -0.000000803 0.000000076 31 6 -0.000000654 -0.000001711 0.000000068 32 1 0.000000964 0.000001429 -0.000000124 33 1 -0.000000762 0.000002363 0.000000007 34 1 0.000000571 -0.000000578 -0.000000034 35 1 -0.000001629 -0.000001326 0.000000136 36 1 -0.000000426 0.000000935 -0.000000019 37 1 0.000001655 -0.000001060 -0.000000119 38 1 0.000001268 -0.000001272 -0.000000090 39 1 0.000000759 -0.000001762 -0.000000029 40 1 -0.000001396 -0.000001024 0.000000157 41 1 -0.000000880 -0.000000529 0.000000087 42 1 -0.000000320 0.000001883 -0.000000029 43 1 0.000000669 0.000002000 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000876 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 0.000000033 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 23 56 DE= -1.41D-11 DEPred=-4.19D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00172 0.00284 0.00922 0.01064 Eigenvalues --- 0.01208 0.01471 0.01522 0.01581 0.01794 Eigenvalues --- 0.01858 0.01886 0.01994 0.02038 0.02092 Eigenvalues --- 0.02103 0.02151 0.02157 0.02183 0.02192 Eigenvalues --- 0.02201 0.02212 0.02228 0.02254 0.02377 Eigenvalues --- 0.02436 0.02483 0.02526 0.02553 0.02627 Eigenvalues --- 0.02779 0.03571 0.04768 0.05282 0.05357 Eigenvalues --- 0.05697 0.05843 0.06616 0.06914 0.07414 Eigenvalues --- 0.07609 0.08262 0.09099 0.10021 0.12271 Eigenvalues --- 0.13079 0.14733 0.15756 0.15889 0.15964 Eigenvalues --- 0.15995 0.16000 0.16006 0.16016 0.16109 Eigenvalues --- 0.16638 0.17585 0.18000 0.20198 0.21218 Eigenvalues --- 0.22005 0.22387 0.22765 0.22918 0.23857 Eigenvalues --- 0.24063 0.24276 0.24565 0.24759 0.25005 Eigenvalues --- 0.25008 0.25335 0.25956 0.26723 0.27016 Eigenvalues --- 0.28451 0.29974 0.30748 0.30966 0.31811 Eigenvalues --- 0.32343 0.33295 0.34383 0.34830 0.34986 Eigenvalues --- 0.35067 0.35182 0.35223 0.35354 0.35400 Eigenvalues --- 0.35425 0.35478 0.35657 0.35683 0.35786 Eigenvalues --- 0.35968 0.35976 0.36429 0.40233 0.40621 Eigenvalues --- 0.42020 0.42554 0.43803 0.45807 0.46558 Eigenvalues --- 0.46676 0.47848 0.48498 0.48920 0.49783 Eigenvalues --- 0.50805 0.51023 0.51904 0.52341 0.53579 Eigenvalues --- 0.54848 0.56716 0.57738 0.58235 0.63256 Eigenvalues --- 0.64785 0.66754 1.28337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.63663566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76133 0.23867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74565 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 -0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.98240 -0.00000 0.00000 0.00000 0.00000 2.98240 R22 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 -0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 -0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R40 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R41 2.64531 -0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 -0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 0.00000 -0.00000 0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 -0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 0.00000 -0.00000 0.00000 0.00000 2.14412 A15 1.92403 0.00000 -0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 0.00000 -0.00000 -0.00000 -0.00000 1.97560 A22 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A23 2.00859 -0.00000 -0.00000 0.00000 -0.00000 2.00859 A24 2.11375 0.00000 -0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 -0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00000 0.00000 2.04537 A38 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11429 A41 2.05770 0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02661 -0.00000 -0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 -0.00000 -0.00000 0.00000 0.00000 1.94729 A49 1.99239 0.00000 -0.00000 0.00000 0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 -0.00000 0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 0.00000 -0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 -0.00000 0.00000 2.10265 A63 2.07303 0.00000 -0.00000 0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 0.00000 -0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 -0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 -0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 0.00000 0.00000 -0.00000 0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 0.00000 -0.00000 -0.00739 D4 3.12311 0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84887 0.00000 0.00000 0.00000 0.00000 -0.84886 D6 1.67851 0.00000 0.00000 0.00000 0.00000 1.67851 D7 2.90044 0.00000 0.00000 0.00000 0.00000 2.90044 D8 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11766 0.00000 -0.00000 -0.00000 -0.00000 3.11766 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00000 0.00000 -3.11938 D19 0.02052 -0.00000 0.00000 0.00000 0.00000 0.02052 D20 -0.84136 -0.00000 -0.00000 -0.00001 -0.00001 -0.84137 D21 -2.99577 -0.00000 -0.00000 -0.00001 -0.00001 -2.99578 D22 1.21454 -0.00000 -0.00000 -0.00001 -0.00001 1.21453 D23 2.27155 -0.00000 -0.00000 -0.00001 -0.00001 2.27154 D24 0.11714 -0.00000 -0.00000 -0.00001 -0.00001 0.11713 D25 -1.95573 -0.00000 -0.00000 -0.00001 -0.00001 -1.95574 D26 -0.00346 -0.00000 -0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 0.00000 -0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30601 0.00000 0.00000 0.00000 0.00000 -1.30600 D32 -2.61179 -0.00000 0.00000 0.00000 0.00000 -2.61178 D33 -2.99334 -0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80562 -0.00000 0.00000 0.00000 0.00000 0.80562 D35 -0.50016 -0.00000 0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90266 0.00000 0.00000 0.00000 0.00000 2.90267 D38 1.59688 -0.00000 0.00000 0.00000 0.00000 1.59689 D39 -0.03236 0.00000 -0.00000 -0.00000 -0.00000 -0.03236 D40 -2.58343 -0.00000 -0.00000 -0.00000 -0.00000 -2.58343 D41 2.44211 0.00000 -0.00000 -0.00000 -0.00000 2.44211 D42 -0.10896 -0.00000 -0.00000 -0.00000 -0.00000 -0.10896 D43 0.08146 -0.00000 0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 0.00000 0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87260 0.00000 0.00000 0.00000 0.00000 -2.87260 D48 0.28530 0.00000 0.00000 0.00000 0.00000 0.28531 D49 -0.25156 0.00000 0.00000 0.00000 0.00001 -0.25155 D50 2.90635 0.00000 0.00000 0.00000 0.00000 2.90635 D51 2.31319 -0.00000 0.00000 0.00001 0.00001 2.31320 D52 -0.81209 -0.00000 0.00000 0.00000 0.00001 -0.81208 D53 0.01598 -0.00000 -0.00000 -0.00001 -0.00001 0.01597 D54 3.06219 0.00000 -0.00000 -0.00000 -0.00001 3.06219 D55 -2.55518 -0.00000 -0.00000 -0.00001 -0.00001 -2.55519 D56 0.49104 -0.00000 -0.00000 -0.00000 -0.00001 0.49103 D57 1.16963 -0.00000 -0.00000 -0.00001 -0.00001 1.16962 D58 -2.06734 -0.00000 -0.00000 -0.00001 -0.00001 -2.06734 D59 -0.23756 -0.00000 -0.00000 -0.00000 -0.00000 -0.23756 D60 -2.57425 -0.00000 -0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 -0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12857 D64 -0.20734 -0.00000 -0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02950 -0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 -0.00000 -0.00000 -2.85083 D68 0.45756 -0.00000 -0.00000 -0.00000 -0.00001 0.45755 D69 0.48154 0.00000 -0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 -0.00000 -0.00001 -2.49326 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71496 0.00000 0.00000 0.00000 0.00001 2.71496 D73 2.79693 0.00000 0.00000 0.00001 0.00001 2.79694 D74 -0.24643 0.00000 0.00000 0.00000 0.00000 -0.24643 D75 -0.04920 -0.00000 -0.00000 0.00000 -0.00000 -0.04920 D76 3.07538 -0.00000 -0.00000 0.00000 -0.00000 3.07538 D77 1.28783 -0.00000 -0.00000 0.00000 -0.00000 1.28782 D78 -1.87078 -0.00000 -0.00000 0.00000 -0.00000 -1.87078 D79 -2.66727 -0.00000 -0.00000 -0.00000 -0.00000 -2.66728 D80 0.45731 -0.00000 -0.00000 0.00000 -0.00000 0.45730 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95247 -0.00000 -0.00000 0.00000 -0.00000 -2.95247 D86 0.18975 -0.00000 -0.00000 0.00000 -0.00000 0.18974 D87 0.19967 -0.00000 -0.00001 0.00000 -0.00000 0.19967 D88 -2.94130 -0.00000 -0.00001 0.00000 -0.00000 -2.94130 D89 -3.13196 -0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02182 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00901 D92 -3.12039 -0.00000 -0.00000 0.00000 -0.00000 -3.12039 D93 3.13396 0.00000 0.00000 -0.00000 0.00000 3.13396 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 -0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 0.00000 0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 -0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 -0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 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=-5.595293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730797 5.239320 7.315607 2 9 0 -1.079508 8.016956 3.887067 3 9 0 3.945408 9.708247 4.073024 4 8 0 3.113680 5.632043 4.849714 5 1 0 3.280781 5.418304 3.910067 6 7 0 5.201809 7.490062 0.926819 7 7 0 4.345840 6.050949 2.432731 8 7 0 4.955716 7.084437 3.061158 9 7 0 2.068319 7.504058 8.474339 10 7 0 -0.544647 9.412634 15.371754 11 6 0 4.517556 6.343122 1.156036 12 6 0 5.455007 7.929712 2.148929 13 6 0 4.961419 7.152167 4.512505 14 6 0 3.563673 6.915115 5.054705 15 6 0 2.451248 8.030364 4.957252 16 6 0 1.093621 7.559629 4.619564 17 6 0 0.155043 8.435475 4.211373 18 6 0 0.398020 9.853892 4.350919 19 6 0 1.687869 10.265459 4.332391 20 6 0 2.694986 9.394188 4.474911 21 6 0 3.121729 7.536348 6.307901 22 6 0 2.340406 6.870451 7.370299 23 6 0 1.069800 5.464138 8.881117 24 6 0 1.347516 6.719542 9.346851 25 6 0 0.942853 7.281668 10.650173 26 6 0 0.410073 6.470431 11.660030 27 6 0 0.023779 7.013318 12.874784 28 6 0 0.172660 8.387155 13.098270 29 6 0 0.710460 9.207533 12.100533 30 6 0 1.091139 8.653319 10.888517 31 6 0 -0.223935 8.954230 14.355610 32 1 0 4.136232 5.705661 0.371712 33 1 0 5.982303 8.833456 2.414697 34 1 0 0.856509 6.508452 4.717737 35 1 0 -0.441714 10.492475 4.620370 36 1 0 3.768344 8.308199 6.712432 37 1 0 0.512339 4.671927 9.358877 38 1 0 0.303086 5.402222 11.508104 39 1 0 -0.386429 6.377953 13.651259 40 1 0 0.826434 10.271008 12.275804 41 1 0 1.507971 9.282448 10.111345 42 1 0 5.362872 8.117200 4.807501 43 1 0 5.603935 6.360731 4.906213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231440 0.000000 3 F 5.948963 5.305171 0.000000 4 O 2.854335 4.919078 4.232076 0.000000 5 H 3.745956 5.075987 4.344180 0.978030 0.000000 6 N 7.611201 6.963880 4.049382 4.816806 4.108807 7 N 5.598184 5.951023 4.028243 2.745087 1.927981 8 N 5.648441 6.162438 2.988139 2.949826 2.510388 9 N 2.566246 5.587034 5.268158 4.211310 5.162656 10 N 9.353913 11.581538 12.161796 11.763909 12.726305 11 C 6.850163 6.448828 4.490016 4.014942 3.157466 12 C 6.913936 6.762294 3.023941 4.249157 3.759792 13 C 4.685433 6.134480 2.785493 2.416325 2.488726 14 C 3.358482 4.912898 2.985131 1.375060 1.905431 15 C 3.724354 3.689406 2.414471 2.490447 2.933868 16 C 3.613651 2.338416 3.612195 2.801642 3.142026 17 C 4.725957 1.343298 4.000745 4.125560 4.354807 18 C 5.644462 2.402620 3.561236 5.044564 5.308400 19 C 5.844954 3.593390 2.339709 4.875357 5.119632 20 C 5.124660 4.060682 1.350445 3.803882 4.058307 21 C 2.868188 4.872557 3.223394 2.398490 3.203282 22 C 1.742183 5.014298 4.636932 2.912896 3.868623 23 C 1.714141 6.006408 7.028466 4.523035 5.440760 24 C 2.542423 6.114161 6.595047 4.952397 5.915180 25 C 3.988906 7.097196 7.626435 6.409297 7.373402 26 C 4.704673 8.064089 8.974670 7.375147 8.331258 27 C 6.079920 9.110630 10.005638 8.709602 9.670485 28 C 6.765785 9.303292 9.870865 9.180356 10.143844 29 C 6.299470 8.490140 8.669285 8.434096 9.383418 30 C 4.982994 7.357783 7.463958 7.048825 7.997413 31 C 8.196535 10.545183 11.121310 10.608425 11.571309 32 H 7.363510 6.701027 5.454982 4.593858 3.651620 33 H 7.417010 7.259733 2.768438 4.940380 4.604087 34 H 3.020597 2.591092 4.493957 2.424940 2.778102 35 H 6.291243 2.659456 4.490149 6.026377 6.333144 36 H 3.732751 5.618646 2.992985 3.325675 4.054930 37 H 2.445716 6.607866 8.067882 5.293519 6.157181 38 H 4.431922 8.174877 9.332137 7.230935 8.160704 39 H 6.776401 9.925025 11.027160 9.501281 10.452759 40 H 7.123153 8.892934 8.793765 9.049769 9.977881 41 H 4.920638 6.858436 6.525620 6.602161 7.518664 42 H 5.269227 6.508572 2.253906 3.352111 3.524844 43 H 4.697226 6.960614 3.827634 2.595293 2.697687 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172149 6.618131 6.149445 0.000000 10 N 15.664424 14.235031 13.683028 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804108 15.399171 12 C 1.323236 2.200124 1.340129 7.187604 14.595821 13 C 3.609586 2.432505 1.452938 4.918332 12.383447 14 C 4.478113 2.869375 2.437351 3.778470 11.382328 15 C 4.909369 3.725691 3.280596 3.576805 10.924646 16 C 5.524347 4.199438 4.191683 3.976483 11.033002 17 C 6.095239 5.139290 5.118081 4.764561 11.224906 18 C 6.355198 5.807504 5.486890 5.031323 11.069875 19 C 5.625702 5.332505 4.734317 4.992576 11.295086 20 C 4.743291 4.251243 3.527683 4.467744 11.368235 21 C 5.769308 4.326869 3.756204 2.409185 9.955712 22 C 7.077428 5.391932 5.045228 1.301689 8.877472 23 C 9.189598 7.256615 7.183148 2.307332 7.766945 24 C 9.292266 7.565846 7.256872 1.377061 6.865310 25 C 10.617238 8.978939 8.586915 2.459752 5.389527 26 C 11.798398 10.040382 9.745792 3.737217 4.831661 27 C 13.030470 11.342083 10.983456 4.876975 3.509228 28 C 13.200051 11.688756 11.194566 5.074852 2.595162 29 C 12.164449 10.800297 10.209801 4.230235 3.509736 30 C 10.839105 9.426862 8.869267 2.846741 4.832367 31 C 14.557298 13.094539 12.565411 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553542 16.144768 33 H 2.151200 3.228108 2.128582 7.335246 14.519705 34 H 5.849466 4.195949 4.458644 4.070845 11.131289 35 H 7.382828 6.887204 6.571005 5.484886 10.805967 36 H 6.016435 4.872835 4.029795 2.577022 9.736813 37 H 10.051498 8.035479 8.076203 3.350290 7.729568 38 H 11.845681 9.956260 9.789163 4.091148 5.632925 39 H 13.941900 12.180175 11.882250 5.839041 3.492052 40 H 12.477060 11.273030 10.588432 4.863067 3.493075 41 H 10.060447 8.800977 8.150051 2.481219 5.648194 42 H 3.934328 3.308063 2.069321 4.967467 12.172936 43 H 4.156040 2.792289 2.085225 5.151631 12.515859 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612490 1.517850 0.000000 15 C 4.643885 4.113318 2.696292 1.578217 0.000000 16 C 5.019885 5.026200 3.890675 2.589576 1.476067 17 C 5.722285 5.709561 4.983855 3.826416 2.448061 18 C 6.285170 5.841605 5.305662 4.376424 2.812231 19 C 5.786284 4.941108 4.521190 3.907068 2.443123 20 C 4.862684 3.895202 3.188227 2.690090 1.466996 21 C 5.469354 4.784973 2.599135 1.466883 1.586773 22 C 6.605689 6.171344 3.887938 2.619228 2.679641 23 C 8.505088 8.404252 6.089245 4.792303 4.887804 24 C 8.790922 8.375325 6.051311 4.834472 4.712224 25 C 10.188131 9.646276 7.337343 6.189695 5.936762 26 C 11.279252 10.864709 8.500978 7.333025 7.178232 27 C 12.568702 12.057445 9.712223 8.584529 8.343518 28 C 12.871409 12.165546 9.908217 8.852391 8.461409 29 C 11.936535 11.098557 8.937189 7.939755 7.445974 30 C 10.573483 9.795272 7.608288 6.570247 6.117015 31 C 14.266338 13.501966 11.270406 10.247478 9.815257 32 H 1.080245 3.137527 4.463125 4.870424 5.410231 33 H 3.151424 1.079549 2.875715 4.061951 4.424691 34 H 5.110413 5.455725 4.160142 2.758199 2.217380 35 H 7.335741 6.888185 6.353199 5.387882 3.813752 36 H 5.941076 4.879923 2.756722 2.175002 2.211920 37 H 9.280154 9.328798 7.030876 5.733099 5.866239 38 H 11.216612 10.978373 8.584916 7.386924 7.378034 39 H 13.423148 12.993611 10.616765 9.475895 9.293472 40 H 12.357262 11.378003 9.332421 8.420141 7.824430 41 H 9.894180 8.989386 6.914579 5.949772 5.387221 42 H 4.146698 2.666767 1.086036 2.177896 2.916766 43 H 3.904402 3.175925 1.092796 2.119448 3.567873 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785159 2.390197 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638985 3.742336 4.076687 3.661508 2.644529 22 C 3.097738 4.147761 4.668023 4.602256 3.857233 23 C 4.748946 5.610003 6.343810 6.642710 6.123820 24 C 4.808061 5.544326 5.973695 6.150949 5.718847 25 C 6.038894 6.588631 6.825964 7.026551 6.757705 26 C 7.156937 7.707719 8.054257 8.350407 8.086725 27 C 8.342163 8.780345 8.992508 9.290753 9.130266 28 C 8.568631 8.887046 8.872331 9.092004 9.040939 29 C 7.669896 7.946283 7.782796 7.900542 7.881834 30 C 6.363642 6.745961 6.682962 6.777748 6.652485 31 C 9.923279 10.164560 10.064297 10.287820 10.312221 32 H 5.544270 6.168043 6.856832 6.517148 5.702514 33 H 5.512103 6.110923 5.997872 4.916334 3.919866 34 H 1.082051 2.112315 3.396577 3.867137 3.430224 35 H 3.310413 2.180515 1.088827 2.160923 3.326602 36 H 3.477728 4.396298 4.396021 3.718042 2.708869 37 H 5.580125 6.386607 7.207321 7.611506 7.135602 38 H 7.261635 7.903469 8.429216 8.778358 8.433433 39 H 9.228132 9.676675 9.959610 10.308090 10.138943 40 H 8.126560 8.297891 7.947410 7.989989 8.069340 41 H 5.770567 6.112074 5.894153 5.864723 5.761153 42 H 4.309606 5.251490 5.279614 4.283269 2.976396 43 H 4.675730 5.871779 6.293813 5.559833 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367507 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093812 4.721016 3.028237 2.508317 1.400633 27 C 7.279754 5.973820 4.409478 3.779536 2.421901 28 C 7.451845 6.309451 5.208961 4.270172 2.794366 29 C 6.493202 5.522118 4.950432 3.765462 2.422087 30 C 5.133514 4.137287 3.768419 2.486354 1.400079 31 C 8.830033 7.727390 6.620013 5.705345 4.229554 32 H 6.294360 7.318603 9.048277 9.452937 10.877878 33 H 5.002240 6.455602 8.792017 8.602595 9.778914 34 H 2.952357 3.060895 4.297653 4.659866 5.983237 35 H 4.927937 5.331168 6.761865 6.306821 6.970282 36 H 1.085131 2.130473 4.480403 3.914639 4.954085 37 H 4.931762 3.482783 1.080100 2.211423 2.943389 38 H 6.288192 4.840228 2.737288 2.738099 2.162792 39 H 8.220338 6.865030 5.070495 4.653083 3.404440 40 H 6.954323 6.157912 5.889748 4.632839 3.404759 41 H 4.485451 3.744864 4.035461 2.679306 2.147746 42 H 2.758860 4.154229 6.485642 6.219504 7.373703 43 H 3.083529 4.120942 6.096074 6.161584 7.454320 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399188 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435188 2.454105 3.720310 32 H 11.911980 13.226831 13.596530 12.710794 11.338628 33 H 11.050331 12.174988 12.169218 11.033933 9.785783 34 H 6.956737 8.214971 8.615714 7.862064 6.537128 35 H 8.152251 8.969759 8.756976 7.676681 6.709829 36 H 6.255725 7.326190 7.328991 6.260279 4.972547 37 H 2.922393 4.252342 5.282174 5.303551 4.304218 38 H 1.084250 2.131070 3.384592 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613897 9.736813 9.785093 8.719064 7.450764 43 H 8.520697 9.749981 10.035684 9.154705 7.836406 31 32 33 34 35 31 C 0.000000 32 H 15.003789 0.000000 33 H 13.457986 4.167118 0.000000 34 H 10.001890 5.503544 6.081398 0.000000 35 H 9.858425 7.869071 6.991804 4.191336 0.000000 36 H 8.647186 6.863912 4.862925 3.961904 5.183857 37 H 6.621750 9.745273 9.770387 5.003145 7.565873 38 H 4.582882 11.781525 11.256862 6.902110 8.596877 39 H 2.675765 14.044672 13.147265 9.020518 9.924178 40 H 2.676336 13.172114 11.220114 8.442874 7.762920 41 H 4.595761 10.703346 8.914013 6.100038 5.951155 42 H 11.094117 5.195805 2.573369 4.785754 6.274565 43 H 11.400940 4.810922 3.530607 4.753462 7.328225 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591751 2.279539 0.000000 39 H 8.314764 4.705619 2.453690 0.000000 40 H 6.592311 6.321142 4.956646 4.303347 0.000000 41 H 4.196553 4.776442 4.296376 4.955385 2.475203 42 H 2.491539 7.490834 8.824434 10.690720 8.999651 43 H 3.228692 6.971558 8.520723 10.600028 9.613826 41 42 43 41 H 0.000000 42 H 6.659491 0.000000 43 H 7.239251 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259631 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9809849972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9468338969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2755 1280. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2741 1273. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001320 -0.000000283 -0.000000108 2 9 -0.000000247 -0.000001632 0.000000104 3 9 -0.000001302 0.000001079 -0.000000004 4 8 0.000001040 0.000000587 -0.000000143 5 1 0.000001151 0.000000796 -0.000000097 6 7 0.000000062 0.000001936 -0.000000063 7 7 0.000000677 0.000001513 -0.000000109 8 7 0.000000215 0.000001731 -0.000000071 9 7 0.000000049 -0.000000115 0.000000052 10 7 -0.000000884 -0.000001959 0.000000079 11 6 0.000000609 0.000001620 -0.000000089 12 6 -0.000000231 0.000002058 -0.000000034 13 6 0.000000198 0.000001681 -0.000000044 14 6 0.000000347 0.000000926 -0.000000106 15 6 -0.000000164 0.000000186 0.000000152 16 6 -0.000000087 -0.000000457 -0.000000057 17 6 -0.000000573 -0.000001110 0.000000010 18 6 -0.000001255 -0.000000636 0.000000085 19 6 -0.000001564 -0.000000376 0.000000173 20 6 -0.000000930 0.000000656 0.000000095 21 6 -0.000000011 0.000000627 -0.000000016 22 6 0.000000402 0.000000060 -0.000000069 23 6 0.000001231 -0.000000662 -0.000000067 24 6 0.000000485 -0.000000616 -0.000000019 25 6 0.000000233 -0.000000868 -0.000000013 26 6 0.000000719 -0.000001205 -0.000000071 27 6 0.000000405 -0.000001609 -0.000000022 28 6 -0.000000340 -0.000001451 0.000000005 29 6 -0.000000786 -0.000001012 0.000000004 30 6 -0.000000539 -0.000000838 0.000000051 31 6 -0.000000715 -0.000001613 0.000000324 32 1 0.000000943 0.000001435 -0.000000124 33 1 -0.000000729 0.000002335 0.000000011 34 1 0.000000570 -0.000000662 -0.000000053 35 1 -0.000001649 -0.000001352 0.000000280 36 1 -0.000000383 0.000000896 0.000000027 37 1 0.000001672 -0.000001035 -0.000000133 38 1 0.000001293 -0.000001260 -0.000000072 39 1 0.000000776 -0.000001764 -0.000000003 40 1 -0.000001432 -0.000000998 0.000000163 41 1 -0.000000913 -0.000000527 0.000000105 42 1 -0.000000317 0.000001895 -0.000000014 43 1 0.000000653 0.000002023 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000000877 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 0.000000053 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 23 57 DE= -2.64D-11 DEPred=-5.60D-12 R= 4.71D+00 Trust test= 4.71D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00226 0.00260 0.00841 0.01065 Eigenvalues --- 0.01216 0.01457 0.01519 0.01577 0.01794 Eigenvalues --- 0.01859 0.01885 0.01975 0.02037 0.02091 Eigenvalues --- 0.02103 0.02140 0.02151 0.02158 0.02187 Eigenvalues --- 0.02196 0.02212 0.02224 0.02252 0.02369 Eigenvalues --- 0.02439 0.02491 0.02510 0.02560 0.02632 Eigenvalues --- 0.02789 0.03577 0.04316 0.05278 0.05366 Eigenvalues --- 0.05668 0.05809 0.06604 0.06852 0.07380 Eigenvalues --- 0.07539 0.08276 0.09092 0.10045 0.12277 Eigenvalues --- 0.13093 0.14464 0.15723 0.15881 0.15963 Eigenvalues --- 0.15993 0.16000 0.16006 0.16015 0.16101 Eigenvalues --- 0.16652 0.17552 0.17987 0.20124 0.21171 Eigenvalues --- 0.21996 0.22266 0.22741 0.22924 0.23856 Eigenvalues --- 0.24058 0.24268 0.24511 0.24776 0.24996 Eigenvalues --- 0.25005 0.25328 0.25954 0.26775 0.26956 Eigenvalues --- 0.28615 0.29756 0.30645 0.31093 0.31881 Eigenvalues --- 0.32328 0.33281 0.34331 0.34828 0.34986 Eigenvalues --- 0.35043 0.35175 0.35224 0.35352 0.35395 Eigenvalues --- 0.35424 0.35481 0.35657 0.35670 0.35785 Eigenvalues --- 0.35966 0.35978 0.36482 0.40275 0.40416 Eigenvalues --- 0.42000 0.42556 0.43776 0.45802 0.46408 Eigenvalues --- 0.46657 0.47828 0.48502 0.48740 0.49766 Eigenvalues --- 0.50525 0.50971 0.51854 0.52329 0.53551 Eigenvalues --- 0.54864 0.56700 0.57697 0.58215 0.63265 Eigenvalues --- 0.64782 0.66938 1.28254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.08915273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38933957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45984 0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 -0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98240 0.00000 0.00000 -0.00001 -0.00001 2.98239 R22 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79180 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 0.00000 0.00000 0.00000 0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 0.00000 0.00000 0.00000 2.09526 A7 2.27719 -0.00000 0.00000 -0.00000 -0.00000 2.27718 A8 1.94927 -0.00000 0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 -0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97560 -0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A25 2.11353 0.00000 0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 0.00000 -0.00001 -0.00001 2.04536 A38 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00001 0.00001 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 0.00000 -0.00001 -0.00001 2.11161 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02662 A46 2.12818 -0.00000 0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94729 0.00000 0.00000 0.00000 0.00000 1.94730 A49 1.99239 -0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 0.00000 0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 -0.00000 0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 0.00000 -0.00000 -0.00000 3.12311 D5 -0.84886 -0.00000 0.00000 -0.00002 -0.00002 -0.84888 D6 1.67851 0.00000 0.00000 -0.00001 -0.00001 1.67850 D7 2.90044 -0.00000 0.00000 -0.00001 -0.00001 2.90043 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00001 0.00001 3.11767 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11938 -0.00000 0.00000 -0.00001 -0.00001 -3.11939 D19 0.02052 0.00000 0.00000 -0.00001 -0.00001 0.02051 D20 -0.84137 0.00000 0.00000 0.00003 0.00003 -0.84134 D21 -2.99578 0.00000 0.00000 0.00003 0.00003 -2.99575 D22 1.21453 0.00000 0.00000 0.00003 0.00003 1.21456 D23 2.27154 0.00000 0.00000 0.00005 0.00005 2.27159 D24 0.11713 0.00000 0.00000 0.00005 0.00005 0.11718 D25 -1.95574 0.00000 0.00000 0.00005 0.00005 -1.95569 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 -0.00000 0.00000 -0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 0.00000 -0.00001 -0.00001 -1.30601 D32 -2.61178 -0.00000 0.00000 -0.00001 -0.00001 -2.61179 D33 -2.99333 0.00000 0.00000 -0.00000 -0.00000 -2.99334 D34 0.80562 0.00000 0.00000 -0.00001 -0.00001 0.80561 D35 -0.50016 0.00000 0.00000 -0.00001 -0.00001 -0.50017 D36 -0.89629 0.00000 0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 0.00000 0.00000 -0.00001 -0.00001 2.90266 D38 1.59689 -0.00000 0.00000 -0.00001 -0.00001 1.59688 D39 -0.03236 0.00000 0.00000 0.00001 0.00001 -0.03236 D40 -2.58343 0.00000 0.00000 0.00001 0.00001 -2.58343 D41 2.44211 0.00000 0.00000 0.00001 0.00001 2.44212 D42 -0.10896 0.00000 0.00000 0.00001 0.00001 -0.10895 D43 0.08146 0.00000 0.00000 -0.00001 -0.00001 0.08145 D44 2.67880 0.00000 0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19696 0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87260 -0.00000 0.00000 -0.00002 -0.00002 -2.87262 D48 0.28531 -0.00000 0.00000 -0.00001 -0.00001 0.28529 D49 -0.25155 -0.00000 0.00000 -0.00002 -0.00002 -0.25157 D50 2.90635 -0.00000 0.00000 -0.00001 -0.00001 2.90634 D51 2.31320 -0.00000 0.00000 -0.00002 -0.00002 2.31318 D52 -0.81208 -0.00000 0.00000 -0.00002 -0.00002 -0.81210 D53 0.01597 0.00000 0.00000 0.00003 0.00003 0.01600 D54 3.06219 -0.00000 0.00000 0.00002 0.00002 3.06220 D55 -2.55519 0.00000 0.00000 0.00003 0.00003 -2.55516 D56 0.49103 0.00000 0.00000 0.00002 0.00002 0.49105 D57 1.16962 0.00000 0.00000 0.00004 0.00004 1.16966 D58 -2.06734 0.00000 0.00000 0.00003 0.00003 -2.06732 D59 -0.23756 0.00000 0.00000 0.00001 0.00001 -0.23755 D60 -2.57425 0.00000 0.00000 0.00001 0.00001 -2.57425 D61 2.28078 0.00000 0.00000 0.00000 0.00000 2.28079 D62 -0.05591 -0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12857 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20735 0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 0.00001 0.00001 -2.85083 D68 0.45755 0.00000 0.00000 0.00001 0.00001 0.45757 D69 0.48154 0.00000 0.00000 0.00001 0.00001 0.48155 D70 -2.49326 0.00000 0.00000 0.00001 0.00001 -2.49324 D71 -0.24881 -0.00000 0.00000 -0.00001 -0.00001 -0.24881 D72 2.71496 -0.00000 0.00000 -0.00001 -0.00001 2.71495 D73 2.79694 -0.00000 0.00000 -0.00002 -0.00002 2.79692 D74 -0.24643 -0.00000 0.00000 -0.00001 -0.00001 -0.24644 D75 -0.04920 0.00000 0.00000 0.00002 0.00002 -0.04918 D76 3.07538 0.00000 0.00000 0.00002 0.00002 3.07540 D77 1.28782 0.00000 0.00000 0.00002 0.00002 1.28784 D78 -1.87078 0.00000 0.00000 0.00001 0.00001 -1.87077 D79 -2.66728 0.00000 0.00000 0.00002 0.00002 -2.66725 D80 0.45730 0.00000 0.00000 0.00002 0.00002 0.45732 D81 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D83 -3.12206 -0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 -0.00000 0.00000 0.00000 0.00000 0.00941 D85 -2.95247 0.00000 0.00000 0.00002 0.00002 -2.95245 D86 0.18974 0.00000 0.00000 0.00002 0.00002 0.18977 D87 0.19967 0.00000 0.00000 0.00002 0.00002 0.19969 D88 -2.94130 0.00000 0.00000 0.00002 0.00002 -2.94127 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00901 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 0.00000 -0.00000 -0.00000 -0.00703 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 0.00000 0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 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 0.000037 0.000004 NO Predicted change in Energy=-3.403949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730824 5.239311 7.315613 2 9 0 -1.079526 8.016989 3.887138 3 9 0 3.945401 9.708235 4.072972 4 8 0 3.113672 5.632041 4.849704 5 1 0 3.280756 5.418311 3.910053 6 7 0 5.201849 7.490038 0.926809 7 7 0 4.345803 6.050965 2.432715 8 7 0 4.955714 7.084429 3.061146 9 7 0 2.068322 7.504058 8.474334 10 7 0 -0.544690 9.412642 15.371730 11 6 0 4.517546 6.343128 1.156021 12 6 0 5.455052 7.929681 2.148921 13 6 0 4.961417 7.152159 4.512494 14 6 0 3.563671 6.915112 5.054696 15 6 0 2.451253 8.030364 4.957255 16 6 0 1.093617 7.559641 4.619583 17 6 0 0.155035 8.435496 4.211423 18 6 0 0.398023 9.853912 4.350984 19 6 0 1.687875 10.265462 4.332425 20 6 0 2.694993 9.394189 4.474909 21 6 0 3.121739 7.536345 6.307898 22 6 0 2.340417 6.870448 7.370297 23 6 0 1.069824 5.464130 8.881121 24 6 0 1.347526 6.719539 9.346849 25 6 0 0.942854 7.281668 10.650166 26 6 0 0.410106 6.470425 11.660036 27 6 0 0.023801 7.013315 12.874786 28 6 0 0.172639 8.387159 13.098255 29 6 0 0.710407 9.207542 12.100505 30 6 0 1.091097 8.653326 10.888493 31 6 0 -0.223968 8.954236 14.355590 32 1 0 4.136204 5.705680 0.371694 33 1 0 5.982383 8.833404 2.414692 34 1 0 0.856501 6.508463 4.717747 35 1 0 -0.441696 10.492496 4.620473 36 1 0 3.768361 8.308189 6.712429 37 1 0 0.512368 4.671916 9.358884 38 1 0 0.303154 5.402210 11.508124 39 1 0 -0.386382 6.377945 13.651271 40 1 0 0.826348 10.271023 12.275762 41 1 0 1.507905 9.282459 10.111311 42 1 0 5.362872 8.117192 4.807488 43 1 0 5.603931 6.360722 4.906202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231444 0.000000 3 F 5.948979 5.305161 0.000000 4 O 2.854332 4.919087 4.232073 0.000000 5 H 3.745954 5.075993 4.344162 0.978030 0.000000 6 N 7.611216 6.963971 4.049370 4.816819 4.108819 7 N 5.598177 5.951032 4.028199 2.745083 1.927979 8 N 5.648439 6.162471 2.988123 2.949828 2.510394 9 N 2.566246 5.586986 5.268189 4.211311 5.162654 10 N 9.353912 11.581440 12.161835 11.763910 12.726302 11 C 6.850169 6.448878 4.489978 4.014948 3.157472 12 C 6.913948 6.762375 3.023950 4.249169 3.759804 13 C 4.685424 6.134492 2.785496 2.416326 2.488732 14 C 3.358480 4.912902 2.985135 1.375061 1.905430 15 C 3.724359 3.689408 2.414474 2.490446 2.933859 16 C 3.613661 2.338417 3.612190 2.801646 3.142022 17 C 4.725961 1.343298 4.000739 4.125566 4.354809 18 C 5.644460 2.402621 3.561236 5.044567 5.308401 19 C 5.844951 3.593386 2.339710 4.875353 5.119623 20 C 5.124669 4.060683 1.350444 3.803882 4.058298 21 C 2.868187 4.872548 3.223417 2.398492 3.203281 22 C 1.742183 5.014276 4.636956 2.912896 3.868621 23 C 1.714141 6.006386 7.028490 4.523034 5.440757 24 C 2.542423 6.114115 6.595076 4.952397 5.915177 25 C 3.988905 7.097132 7.626467 6.409296 7.373399 26 C 4.704673 8.064044 8.974702 7.375146 8.331255 27 C 6.079919 9.110572 10.005672 8.709601 9.670482 28 C 6.765784 9.303205 9.870902 9.180356 10.143841 29 C 6.299468 8.490034 8.669323 8.434097 9.383414 30 C 4.982993 7.357684 7.463995 7.048826 7.997409 31 C 8.196534 10.545090 11.121349 10.608426 11.571305 32 H 7.363516 6.701069 5.454934 4.593862 3.651624 33 H 7.417026 7.259833 2.768486 4.940395 4.604101 34 H 3.020612 2.591093 4.493949 2.424943 2.778095 35 H 6.291231 2.659463 4.490150 6.026376 6.333143 36 H 3.732747 5.618637 2.993026 3.325677 4.054930 37 H 2.445716 6.607847 8.067905 5.293517 6.157178 38 H 4.431921 8.174858 9.332165 7.230933 8.160702 39 H 6.776401 9.924980 11.027193 9.501280 10.452757 40 H 7.123152 8.892809 8.793804 9.049771 9.977877 41 H 4.920637 6.858319 6.525658 6.602162 7.518659 42 H 5.269218 6.508577 2.253920 3.352112 3.524848 43 H 4.697210 6.960625 3.827641 2.595295 2.697702 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172168 6.618124 6.149449 0.000000 10 N 15.664446 14.235024 13.683036 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804112 15.399173 12 C 1.323237 2.200124 1.340129 7.187625 14.595847 13 C 3.609586 2.432507 1.452938 4.918334 12.383457 14 C 4.478126 2.869366 2.437353 3.778472 11.382332 15 C 4.909402 3.725673 3.280601 3.576798 10.924635 16 C 5.524400 4.199430 4.191699 3.976462 11.032965 17 C 6.095319 5.139292 5.118108 4.764520 11.224833 18 C 6.355282 5.807506 5.486917 5.031275 11.069791 19 C 5.625763 5.332491 4.734331 4.992545 11.295039 20 C 4.743324 4.251220 3.527686 4.467742 11.368228 21 C 5.769326 4.326861 3.756206 2.409186 9.955714 22 C 7.077445 5.391924 5.045230 1.301689 8.877472 23 C 9.189615 7.256608 7.183148 2.307332 7.766943 24 C 9.292284 7.565838 7.256874 1.377062 6.865310 25 C 10.617257 8.978931 8.586919 2.459752 5.389527 26 C 11.798414 10.040374 9.745792 3.737215 4.831661 27 C 13.030487 11.342075 10.983458 4.876974 3.509228 28 C 13.200071 11.688749 11.194573 5.074852 2.595162 29 C 12.164471 10.800289 10.209811 4.230237 3.509736 30 C 10.839127 9.426854 8.869276 2.846744 4.832367 31 C 14.557319 13.094531 12.565419 6.476634 1.159973 32 H 2.151206 2.100229 3.131405 8.553541 16.144764 33 H 2.151200 3.228108 2.128582 7.335277 14.519746 34 H 5.849508 4.195938 4.458655 4.070831 11.131260 35 H 7.382920 6.887208 6.571031 5.484815 10.805842 36 H 6.016448 4.872827 4.029796 2.577028 9.736823 37 H 10.051514 8.035472 8.076202 3.350290 7.729564 38 H 11.845694 9.956252 9.789158 4.091144 5.632925 39 H 13.941916 12.180168 11.882249 5.839039 3.492051 40 H 12.477084 11.273023 10.588446 4.863071 3.493076 41 H 10.060471 8.800969 8.150064 2.481224 5.648195 42 H 3.934326 3.308062 2.069320 4.967470 12.172949 43 H 4.156031 2.792306 2.085226 5.151632 12.515871 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054221 3.612506 1.517849 0.000000 15 C 4.643890 4.113354 2.696290 1.578213 0.000000 16 C 5.019906 5.026253 3.890680 2.589577 1.476069 17 C 5.722324 5.709636 4.983864 3.826418 2.448064 18 C 6.285209 5.841685 5.305668 4.376423 2.812231 19 C 5.786302 4.941172 4.521190 3.907062 2.443117 20 C 4.862683 3.895244 3.188226 2.690088 1.466998 21 C 5.469358 4.784992 2.599132 1.466884 1.586771 22 C 6.605694 6.171361 3.887936 2.619228 2.679639 23 C 8.505093 8.404266 6.089240 4.792302 4.887805 24 C 8.790926 8.375343 6.051310 4.834473 4.712219 25 C 10.188134 9.646296 7.337346 6.189696 5.936755 26 C 11.279256 10.864724 8.500974 7.333024 7.178229 27 C 12.568705 12.057462 9.712222 8.584529 8.343513 28 C 12.871412 12.165570 9.908224 8.852393 8.461399 29 C 11.936537 11.098586 8.937203 7.939759 7.445959 30 C 10.573485 9.795299 7.608301 6.570251 6.117000 31 C 14.266341 13.501991 11.270415 10.247482 9.815246 32 H 1.080245 3.137527 4.463127 4.870423 5.410229 33 H 3.151424 1.079549 2.875713 4.061973 4.424745 34 H 5.110428 5.455767 4.160145 2.758200 2.217382 35 H 7.335787 6.888267 6.353199 5.387874 3.813748 36 H 5.941078 4.879938 2.756719 2.175003 2.211921 37 H 9.280160 9.328811 7.030870 5.733098 5.866241 38 H 11.216616 10.978381 8.584904 7.386920 7.378036 39 H 13.423152 12.993625 10.616761 9.475894 9.293470 40 H 12.357264 11.378036 9.332441 8.420147 7.824412 41 H 9.894182 8.989418 6.914599 5.949778 5.387201 42 H 4.146697 2.666765 1.086037 2.177896 2.916761 43 H 3.904408 3.175909 1.092796 2.119448 3.567869 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445830 0.000000 19 C 2.785152 2.390192 1.354044 0.000000 20 C 2.439447 2.727618 2.345799 1.339293 0.000000 21 C 2.638982 3.742327 4.076672 3.661494 2.644531 22 C 3.097729 4.147741 4.667998 4.602239 3.857236 23 C 4.748941 5.609985 6.343788 6.642697 6.123826 24 C 4.808043 5.544289 5.973652 6.150923 5.718847 25 C 6.038869 6.588580 6.825905 7.026517 6.757702 26 C 7.156924 7.707684 8.054215 8.350382 8.086727 27 C 8.342143 8.780300 8.992455 9.290723 9.130266 28 C 8.568597 8.886981 8.872255 9.091960 9.040933 29 C 7.669851 7.946201 7.782702 7.900487 7.881823 30 C 6.363599 6.745882 6.682873 6.777696 6.652475 31 C 9.923244 10.164490 10.064216 10.287774 10.312214 32 H 5.544282 6.168072 6.856862 6.517155 5.702504 33 H 5.512172 6.111019 5.997977 4.916430 3.919936 34 H 1.082051 2.112315 3.396578 3.867130 3.430223 35 H 3.310412 2.180518 1.088826 2.160923 3.326603 36 H 3.477727 4.396290 4.396005 3.718032 2.708876 37 H 5.580123 6.386593 7.207303 7.611495 7.135609 38 H 7.261634 7.903455 8.429193 8.778344 8.433439 39 H 9.228120 9.676641 9.959567 10.308066 10.138946 40 H 8.126507 8.297794 7.947299 7.989923 8.069324 41 H 5.770512 6.111978 5.894045 5.864657 5.761136 42 H 4.309607 5.251493 5.279613 4.283265 2.976392 43 H 4.675734 5.871786 6.293816 5.559830 4.224909 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612510 2.217061 1.367506 0.000000 25 C 4.864946 3.588847 2.539505 1.475935 0.000000 26 C 6.093810 4.721014 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451847 6.309451 5.208959 4.270171 2.794366 29 C 6.493206 5.522120 4.950429 3.765462 2.422087 30 C 5.133518 4.137288 3.768417 2.486354 1.400079 31 C 8.830036 7.727390 6.620012 5.705345 4.229554 32 H 6.294361 7.318605 9.048281 9.452938 10.877877 33 H 5.002269 6.455628 8.792039 8.602622 9.778945 34 H 2.952358 3.060893 4.297654 4.659854 5.983219 35 H 4.927910 5.331128 6.761826 6.306754 6.970194 36 H 1.085131 2.130473 4.480402 3.914642 4.954091 37 H 4.931763 3.482783 1.080100 2.211423 2.943388 38 H 6.288188 4.840224 2.737291 2.738098 2.162792 39 H 8.220337 6.865029 5.070495 4.653082 3.404440 40 H 6.954329 6.157914 5.889745 4.632840 3.404759 41 H 4.485457 3.744867 4.035458 2.679306 2.147746 42 H 2.758857 4.154227 6.485637 6.219504 7.373707 43 H 3.083523 4.120936 6.096063 6.161581 7.454321 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911981 13.226831 13.596526 12.710788 11.338622 33 H 11.050354 12.175014 12.169255 11.033978 9.785827 34 H 6.956730 8.214959 8.615688 7.862028 6.537093 35 H 8.152182 8.969675 8.756862 7.676544 6.709700 36 H 6.255724 7.326191 7.329000 6.260294 4.972563 37 H 2.922394 4.252342 5.282172 5.303546 4.304213 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613893 9.736813 9.785102 8.719082 7.450780 43 H 8.520688 9.749977 10.035692 9.154723 7.836422 31 32 33 34 35 31 C 0.000000 32 H 15.003785 0.000000 33 H 13.458025 4.167118 0.000000 34 H 10.001862 5.503552 6.081453 0.000000 35 H 9.858304 7.869110 6.991912 4.191336 0.000000 36 H 8.647196 6.863911 4.862949 3.961906 5.183827 37 H 6.621747 9.745278 9.770406 5.003148 7.565840 38 H 4.582882 11.781529 11.256875 6.902116 8.596834 39 H 2.675765 14.044675 13.147286 9.020513 9.924107 40 H 2.676336 13.172105 11.220167 8.442829 7.762760 41 H 4.595761 10.703338 8.914064 6.099993 5.951003 42 H 11.094128 5.195803 2.573368 4.785754 6.274556 43 H 11.400950 4.810932 3.530581 4.753465 7.328220 36 37 38 39 40 36 H 0.000000 37 H 5.552269 0.000000 38 H 6.591743 2.279546 0.000000 39 H 8.314762 4.705621 2.453690 0.000000 40 H 6.592332 6.321136 4.956646 4.303347 0.000000 41 H 4.196578 4.776436 4.296375 4.955385 2.475203 42 H 2.491534 7.490829 8.824420 10.690715 8.999676 43 H 3.228683 6.971546 8.520702 10.600018 9.613853 41 42 43 41 H 0.000000 42 H 6.659516 0.000000 43 H 7.239277 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259638 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9810811324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9469300337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3271 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2230 211. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001283 -0.000000267 -0.000000121 2 9 -0.000000274 -0.000001651 0.000000049 3 9 -0.000001132 0.000001171 0.000000168 4 8 0.000000967 0.000000645 -0.000000086 5 1 0.000001210 0.000000745 -0.000000133 6 7 -0.000000137 0.000002086 -0.000000058 7 7 0.000000914 0.000001329 -0.000000092 8 7 0.000000278 0.000001779 0.000000000 9 7 0.000000090 -0.000000128 0.000000018 10 7 -0.000000888 -0.000001924 0.000000150 11 6 0.000000646 0.000001640 -0.000000071 12 6 -0.000000329 0.000002055 -0.000000121 13 6 0.000000219 0.000001654 -0.000000169 14 6 0.000000496 0.000000978 -0.000000012 15 6 -0.000000479 0.000000258 -0.000000331 16 6 0.000000102 -0.000000497 0.000000114 17 6 -0.000000572 -0.000000809 0.000000140 18 6 -0.000001432 -0.000001182 0.000000186 19 6 -0.000001331 0.000000266 0.000000100 20 6 -0.000001152 0.000000108 0.000000166 21 6 0.000000024 0.000000451 0.000000109 22 6 0.000000428 0.000000069 -0.000000020 23 6 0.000001178 -0.000000744 -0.000000136 24 6 0.000000574 -0.000000530 -0.000000041 25 6 0.000000209 -0.000000871 0.000000000 26 6 0.000000673 -0.000001231 -0.000000017 27 6 0.000000377 -0.000001510 0.000000010 28 6 -0.000000344 -0.000001410 0.000000060 29 6 -0.000000807 -0.000001060 0.000000117 30 6 -0.000000522 -0.000000775 0.000000080 31 6 -0.000000649 -0.000001734 0.000000067 32 1 0.000000962 0.000001429 -0.000000106 33 1 -0.000000773 0.000002361 0.000000014 34 1 0.000000579 -0.000000579 -0.000000016 35 1 -0.000001657 -0.000001313 0.000000093 36 1 -0.000000437 0.000000932 -0.000000029 37 1 0.000001663 -0.000001041 -0.000000131 38 1 0.000001258 -0.000001252 -0.000000085 39 1 0.000000757 -0.000001751 -0.000000039 40 1 -0.000001390 -0.000001028 0.000000164 41 1 -0.000000877 -0.000000533 0.000000111 42 1 -0.000000325 0.000001862 -0.000000021 43 1 0.000000619 0.000002005 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000879 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 0.000000062 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 23 58 DE= 6.78D-11 DEPred=-3.40D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00170 0.00293 0.00919 0.01068 Eigenvalues --- 0.01216 0.01470 0.01518 0.01581 0.01794 Eigenvalues --- 0.01858 0.01885 0.01989 0.02041 0.02091 Eigenvalues --- 0.02103 0.02151 0.02157 0.02180 0.02191 Eigenvalues --- 0.02198 0.02212 0.02226 0.02251 0.02373 Eigenvalues --- 0.02437 0.02489 0.02524 0.02560 0.02635 Eigenvalues --- 0.02779 0.03579 0.04607 0.05289 0.05385 Eigenvalues --- 0.05725 0.05837 0.06619 0.06960 0.07431 Eigenvalues --- 0.07631 0.08277 0.09091 0.10082 0.12283 Eigenvalues --- 0.13063 0.14557 0.15749 0.15883 0.15964 Eigenvalues --- 0.15993 0.16000 0.16006 0.16016 0.16106 Eigenvalues --- 0.16664 0.17603 0.17981 0.20079 0.21206 Eigenvalues --- 0.22001 0.22405 0.22741 0.22919 0.23858 Eigenvalues --- 0.24063 0.24279 0.24550 0.24771 0.25003 Eigenvalues --- 0.25006 0.25341 0.25957 0.26784 0.26935 Eigenvalues --- 0.28569 0.29855 0.30671 0.31079 0.31849 Eigenvalues --- 0.32347 0.33292 0.34373 0.34839 0.34985 Eigenvalues --- 0.35072 0.35181 0.35224 0.35355 0.35396 Eigenvalues --- 0.35425 0.35479 0.35651 0.35685 0.35784 Eigenvalues --- 0.35970 0.35978 0.36448 0.40328 0.40740 Eigenvalues --- 0.42016 0.42554 0.43761 0.45805 0.46500 Eigenvalues --- 0.46667 0.47847 0.48537 0.48850 0.49786 Eigenvalues --- 0.50698 0.50957 0.51902 0.52329 0.53605 Eigenvalues --- 0.54805 0.56712 0.57718 0.58204 0.63295 Eigenvalues --- 0.64821 0.67023 1.28320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.39739477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41937 0.58063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 0.00000 -0.00000 3.29225 R2 3.23926 0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 0.00000 -0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 -0.00000 0.00000 1.84821 R6 2.59849 0.00000 -0.00000 0.00000 -0.00000 2.59849 R7 2.56071 -0.00000 0.00000 -0.00000 0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 -0.00000 0.00000 -0.00000 0.00000 2.98239 R22 2.77201 0.00000 -0.00000 0.00000 -0.00000 2.77201 R23 2.78937 -0.00000 -0.00000 0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99856 R26 2.54563 0.00000 0.00000 -0.00000 0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 0.00000 -0.00000 2.73222 R29 2.55877 0.00000 0.00000 -0.00000 0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 -0.00000 0.00000 2.53090 R32 2.79180 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 0.00000 -0.00000 0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 -0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 -0.00000 0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 0.00000 1.91046 A6 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A7 2.27718 0.00000 0.00000 -0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 -0.00000 0.00000 -0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 0.00000 -0.00000 1.92403 A16 1.89041 0.00000 0.00000 -0.00000 0.00000 1.89041 A17 1.90544 0.00000 -0.00000 0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 -0.00000 0.00000 1.96291 A19 1.87510 0.00000 -0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.97560 0.00000 -0.00000 0.00000 -0.00000 1.97560 A22 2.00370 0.00000 -0.00000 -0.00000 -0.00000 2.00370 A23 2.00859 -0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 -0.00000 0.00000 2.11353 A26 2.02314 0.00000 -0.00000 0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 0.00000 -0.00000 2.16536 A28 1.95420 0.00000 0.00000 -0.00000 0.00000 1.95420 A29 2.07611 0.00000 0.00000 -0.00000 0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 -0.00000 -0.00000 0.00000 -0.00000 2.09765 A32 2.08358 0.00000 0.00000 -0.00000 0.00000 2.08358 A33 2.10184 0.00000 -0.00000 0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 0.00000 -0.00000 2.07534 A36 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 -0.00000 0.00000 2.04536 A38 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 A39 2.16493 -0.00000 -0.00000 0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00001 0.00000 -0.00000 2.11430 A41 2.05771 -0.00000 -0.00000 0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 -0.00000 0.00000 2.11161 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02662 -0.00000 -0.00000 0.00000 -0.00000 2.02662 A46 2.12818 0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 0.00000 -0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 -0.00000 0.00000 2.08850 A65 2.09892 0.00000 -0.00000 0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 -0.00000 0.00000 2.09575 A67 2.09725 0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 0.00000 -0.00000 0.00000 2.08826 A71 2.09558 0.00000 0.00000 -0.00000 0.00000 2.09558 A72 2.09934 0.00000 -0.00000 0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 -0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13183 0.00000 0.00000 0.00000 0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84888 0.00000 0.00001 -0.00000 0.00001 -0.84887 D6 1.67850 -0.00000 0.00001 -0.00000 0.00001 1.67851 D7 2.90043 0.00000 0.00001 -0.00000 0.00001 2.90044 D8 -0.00790 0.00000 -0.00000 0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 -0.00000 0.00000 -3.13288 D12 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D13 3.11767 -0.00000 -0.00001 0.00000 -0.00001 3.11766 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 0.00000 -0.00000 3.13579 D18 -3.11939 0.00000 0.00001 -0.00000 0.00001 -3.11938 D19 0.02051 0.00000 0.00001 -0.00000 0.00001 0.02052 D20 -0.84134 -0.00000 -0.00002 0.00000 -0.00002 -0.84135 D21 -2.99575 -0.00000 -0.00002 0.00000 -0.00002 -2.99576 D22 1.21456 -0.00000 -0.00002 0.00000 -0.00002 1.21455 D23 2.27159 -0.00000 -0.00003 0.00000 -0.00002 2.27157 D24 0.11718 -0.00000 -0.00003 0.00000 -0.00002 0.11716 D25 -1.95569 -0.00000 -0.00003 0.00000 -0.00002 -1.95572 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D29 -3.13477 0.00000 -0.00000 0.00000 -0.00000 -3.13477 D30 1.17823 0.00000 0.00000 -0.00000 0.00000 1.17823 D31 -1.30601 0.00000 0.00000 -0.00000 0.00000 -1.30601 D32 -2.61179 0.00000 0.00000 -0.00000 0.00000 -2.61179 D33 -2.99334 -0.00000 0.00000 -0.00000 0.00000 -2.99334 D34 0.80561 -0.00000 0.00001 -0.00000 0.00000 0.80562 D35 -0.50017 -0.00000 0.00000 -0.00000 0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00000 0.00000 -0.89629 D37 2.90266 -0.00000 0.00001 -0.00000 0.00000 2.90266 D38 1.59688 -0.00000 0.00000 -0.00000 0.00000 1.59688 D39 -0.03236 0.00000 -0.00000 0.00000 -0.00000 -0.03236 D40 -2.58343 -0.00000 -0.00000 -0.00000 -0.00000 -2.58343 D41 2.44212 0.00000 -0.00001 0.00000 -0.00001 2.44212 D42 -0.10895 -0.00000 -0.00001 -0.00000 -0.00001 -0.10895 D43 0.08145 -0.00000 0.00000 -0.00000 0.00000 0.08145 D44 2.67880 -0.00000 0.00000 -0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 -0.00000 0.00000 0.00000 -2.40038 D46 0.19696 -0.00000 -0.00000 0.00000 0.00000 0.19696 D47 -2.87262 0.00000 0.00001 -0.00001 0.00001 -2.87261 D48 0.28529 0.00000 0.00001 -0.00000 0.00000 0.28530 D49 -0.25157 0.00000 0.00001 -0.00000 0.00001 -0.25156 D50 2.90634 0.00000 0.00001 -0.00000 0.00001 2.90634 D51 2.31318 0.00000 0.00001 -0.00001 0.00001 2.31319 D52 -0.81210 -0.00000 0.00001 -0.00001 0.00001 -0.81209 D53 0.01600 -0.00000 -0.00002 0.00001 -0.00001 0.01599 D54 3.06220 0.00000 -0.00001 0.00001 -0.00001 3.06220 D55 -2.55516 -0.00000 -0.00002 0.00000 -0.00001 -2.55517 D56 0.49105 -0.00000 -0.00001 0.00000 -0.00001 0.49104 D57 1.16966 -0.00000 -0.00002 0.00001 -0.00001 1.16964 D58 -2.06732 -0.00000 -0.00001 0.00001 -0.00001 -2.06733 D59 -0.23755 -0.00000 -0.00001 0.00000 -0.00000 -0.23755 D60 -2.57425 -0.00000 -0.00000 0.00000 -0.00000 -2.57425 D61 2.28079 -0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 0.00000 -0.00000 3.12858 D64 -0.20734 0.00000 -0.00000 0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 0.00000 0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 0.00000 0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 0.00000 -0.00000 -2.85083 D68 0.45757 -0.00000 -0.00001 0.00000 -0.00001 0.45756 D69 0.48155 -0.00000 -0.00000 0.00000 -0.00000 0.48154 D70 -2.49324 -0.00000 -0.00001 0.00000 -0.00001 -2.49325 D71 -0.24881 0.00000 0.00000 -0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00001 -0.00000 0.00001 2.71495 D73 2.79692 0.00000 0.00001 -0.00000 0.00001 2.79693 D74 -0.24644 0.00000 0.00000 -0.00000 0.00000 -0.24644 D75 -0.04918 -0.00000 -0.00001 -0.00000 -0.00002 -0.04919 D76 3.07540 -0.00000 -0.00001 -0.00000 -0.00001 3.07539 D77 1.28784 -0.00000 -0.00001 -0.00000 -0.00001 1.28783 D78 -1.87077 -0.00000 -0.00001 -0.00000 -0.00001 -1.87078 D79 -2.66725 -0.00000 -0.00001 -0.00000 -0.00002 -2.66727 D80 0.45732 -0.00000 -0.00001 -0.00000 -0.00001 0.45731 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00941 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95245 -0.00000 -0.00001 -0.00001 -0.00002 -2.95247 D86 0.18977 -0.00000 -0.00001 -0.00001 -0.00002 0.18975 D87 0.19969 -0.00000 -0.00001 -0.00001 -0.00002 0.19967 D88 -2.94127 -0.00000 -0.00001 -0.00001 -0.00002 -2.94129 D89 -3.13196 -0.00000 -0.00000 0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13396 D94 -0.00642 -0.00000 0.00000 -0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 -0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.884749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730806 5.239318 7.315608 2 9 0 -1.079520 8.016966 3.887102 3 9 0 3.945399 9.708242 4.072992 4 8 0 3.113679 5.632043 4.849710 5 1 0 3.280773 5.418307 3.910062 6 7 0 5.201833 7.490049 0.926815 7 7 0 4.345826 6.050957 2.432725 8 7 0 4.955717 7.084435 3.061154 9 7 0 2.068320 7.504059 8.474337 10 7 0 -0.544662 9.412637 15.371745 11 6 0 4.517557 6.343124 1.156030 12 6 0 5.455032 7.929698 2.148926 13 6 0 4.961418 7.152167 4.512501 14 6 0 3.563672 6.915116 5.054700 15 6 0 2.451248 8.030363 4.957251 16 6 0 1.093618 7.559632 4.619570 17 6 0 0.155036 8.435480 4.211397 18 6 0 0.398016 9.853898 4.350952 19 6 0 1.687866 10.265458 4.332407 20 6 0 2.694985 9.394188 4.474907 21 6 0 3.121731 7.536349 6.307898 22 6 0 2.340409 6.870451 7.370297 23 6 0 1.069809 5.464136 8.881117 24 6 0 1.347519 6.719542 9.346849 25 6 0 0.942854 7.281669 10.650170 26 6 0 0.410080 6.470430 11.660029 27 6 0 0.023783 7.013318 12.874782 28 6 0 0.172653 8.387157 13.098264 29 6 0 0.710446 9.207536 12.100524 30 6 0 1.091129 8.653321 10.888510 31 6 0 -0.223947 8.954232 14.355603 32 1 0 4.136226 5.705667 0.371705 33 1 0 5.982343 8.833432 2.414695 34 1 0 0.856506 6.508453 4.717737 35 1 0 -0.441711 10.492479 4.620424 36 1 0 3.768348 8.308198 6.712429 37 1 0 0.512349 4.671924 9.358878 38 1 0 0.303102 5.402220 11.508107 39 1 0 -0.386420 6.377951 13.651259 40 1 0 0.826412 10.271013 12.275792 41 1 0 1.507955 9.282451 10.111335 42 1 0 5.362870 8.117201 4.807495 43 1 0 5.603934 6.360732 4.906211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231435 0.000000 3 F 5.948971 5.305165 0.000000 4 O 2.854334 4.919084 4.232074 0.000000 5 H 3.745955 5.075993 4.344170 0.978030 0.000000 6 N 7.611208 6.963931 4.049375 4.816813 4.108814 7 N 5.598181 5.951032 4.028220 2.745085 1.927980 8 N 5.648441 6.162458 2.988131 2.949827 2.510391 9 N 2.566246 5.587011 5.268176 4.211311 5.162655 10 N 9.353913 11.581494 12.161819 11.763910 12.726303 11 C 6.850165 6.448858 4.489995 4.014945 3.157469 12 C 6.913943 6.762339 3.023945 4.249163 3.759799 13 C 4.685430 6.134487 2.785495 2.416326 2.488729 14 C 3.358481 4.912901 2.985133 1.375061 1.905430 15 C 3.724354 3.689407 2.414472 2.490446 2.933863 16 C 3.613652 2.338417 3.612192 2.801644 3.142025 17 C 4.725953 1.343298 4.000741 4.125564 4.354810 18 C 5.644454 2.402621 3.561236 5.044566 5.308402 19 C 5.844948 3.593388 2.339710 4.875355 5.119629 20 C 5.124662 4.060682 1.350444 3.803882 4.058303 21 C 2.868188 4.872551 3.223407 2.398491 3.203281 22 C 1.742183 5.014286 4.636946 2.912896 3.868622 23 C 1.714141 6.006392 7.028479 4.523034 5.440759 24 C 2.542423 6.114137 6.595064 4.952397 5.915178 25 C 3.988906 7.097165 7.626454 6.409296 7.373401 26 C 4.704673 8.064061 8.974689 7.375146 8.331256 27 C 6.079920 9.110598 10.005658 8.709602 9.670484 28 C 6.765785 9.303252 9.870887 9.180356 10.143842 29 C 6.299469 8.490097 8.669308 8.434097 9.383417 30 C 4.982994 7.357743 7.463980 7.048825 7.997411 31 C 8.196535 10.545141 11.121333 10.608425 11.571307 32 H 7.363512 6.701054 5.454956 4.593860 3.651622 33 H 7.417019 7.259787 2.768463 4.940388 4.604094 34 H 3.020602 2.591093 4.493952 2.424942 2.778098 35 H 6.291228 2.659460 4.490149 6.026377 6.333145 36 H 3.732750 5.618639 2.993008 3.325676 4.054930 37 H 2.445716 6.607850 8.067894 5.293518 6.157179 38 H 4.431921 8.174856 9.332153 7.230934 8.160703 39 H 6.776401 9.924995 11.027179 9.501281 10.452758 40 H 7.123153 8.892886 8.793788 9.049769 9.977879 41 H 4.920638 6.858394 6.525643 6.602161 7.518662 42 H 5.269224 6.508576 2.253914 3.352112 3.524846 43 H 4.697221 6.960621 3.827638 2.595294 2.697695 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172159 6.618127 6.149447 0.000000 10 N 15.664436 14.235027 13.683031 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804111 15.399173 12 C 1.323237 2.200124 1.340129 7.187615 14.595834 13 C 3.609586 2.432506 1.452938 4.918332 12.383450 14 C 4.478120 2.869371 2.437352 3.778471 11.382330 15 C 4.909386 3.725681 3.280598 3.576804 10.924644 16 C 5.524375 4.199435 4.191692 3.976475 11.032989 17 C 6.095284 5.139294 5.118097 4.764542 11.224873 18 C 6.355246 5.807509 5.486906 5.031298 11.069835 19 C 5.625737 5.332501 4.734326 4.992560 11.295064 20 C 4.743310 4.251232 3.527685 4.467744 11.368234 21 C 5.769318 4.326865 3.756205 2.409185 9.955713 22 C 7.077437 5.391928 5.045229 1.301689 8.877472 23 C 9.189607 7.256611 7.183149 2.307332 7.766944 24 C 9.292276 7.565842 7.256873 1.377061 6.865310 25 C 10.617248 8.978935 8.586916 2.459752 5.389527 26 C 11.798407 10.040378 9.745793 3.737216 4.831661 27 C 13.030480 11.342079 10.983457 4.876974 3.509228 28 C 13.200062 11.688752 11.194569 5.074852 2.595162 29 C 12.164461 10.800293 10.209804 4.230235 3.509736 30 C 10.839117 9.426858 8.869270 2.846742 4.832367 31 C 14.557310 13.094535 12.565414 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553542 16.144768 33 H 2.151200 3.228108 2.128582 7.335262 14.519725 34 H 5.849487 4.195943 4.458649 4.070843 11.131282 35 H 7.382881 6.887210 6.571021 5.484848 10.805904 36 H 6.016442 4.872831 4.029796 2.577024 9.736816 37 H 10.051506 8.035476 8.076203 3.350290 7.729567 38 H 11.845689 9.956256 9.789162 4.091147 5.632925 39 H 13.941909 12.180172 11.882251 5.839040 3.492052 40 H 12.477073 11.273026 10.588437 4.863068 3.493076 41 H 10.060460 8.800973 8.150055 2.481220 5.648194 42 H 3.934327 3.308062 2.069320 4.967467 12.172940 43 H 4.156036 2.792298 2.085226 5.151629 12.515860 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536670 0.000000 14 C 4.054220 3.612498 1.517850 0.000000 15 C 4.643887 4.113336 2.696291 1.578214 0.000000 16 C 5.019897 5.026228 3.890678 2.589577 1.476068 17 C 5.722309 5.709602 4.983861 3.826418 2.448063 18 C 6.285195 5.841650 5.305666 4.376423 2.812231 19 C 5.786297 4.941144 4.521190 3.907064 2.443119 20 C 4.862685 3.895225 3.188227 2.690089 1.466997 21 C 5.469357 4.784983 2.599133 1.466884 1.586772 22 C 6.605692 6.171353 3.887937 2.619228 2.679641 23 C 8.505090 8.404260 6.089243 4.792303 4.887804 24 C 8.790924 8.375335 6.051310 4.834473 4.712223 25 C 10.188133 9.646286 7.337343 6.189695 5.936760 26 C 11.279254 10.864718 8.500977 7.333025 7.178231 27 C 12.568704 12.057455 9.712223 8.584529 8.343517 28 C 12.871411 12.165558 9.908219 8.852392 8.461407 29 C 11.936537 11.098571 8.937192 7.939756 7.445971 30 C 10.573485 9.795285 7.608291 6.570248 6.117012 31 C 14.266341 13.501979 11.270408 10.247480 9.815255 32 H 1.080245 3.137527 4.463126 4.870423 5.410230 33 H 3.151424 1.079549 2.875714 4.061962 4.424719 34 H 5.110420 5.455746 4.160144 2.758200 2.217381 35 H 7.335770 6.888231 6.353199 5.387877 3.813749 36 H 5.941078 4.879931 2.756721 2.175002 2.211921 37 H 9.280157 9.328805 7.030874 5.733099 5.866239 38 H 11.216614 10.978379 8.584913 7.386923 7.378034 39 H 13.423150 12.993620 10.616764 9.475896 9.293471 40 H 12.357264 11.378018 9.332425 8.420143 7.824427 41 H 9.894182 8.989400 6.914583 5.949774 5.387218 42 H 4.146698 2.666766 1.086037 2.177896 2.916763 43 H 3.904405 3.175917 1.092796 2.119448 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785155 2.390194 1.354045 0.000000 20 C 2.439447 2.727618 2.345797 1.339294 0.000000 21 C 2.638984 3.742330 4.076677 3.661499 2.644529 22 C 3.097734 4.147749 4.668007 4.602245 3.857234 23 C 4.748942 5.609990 6.343793 6.642699 6.123822 24 C 4.808054 5.544306 5.973670 6.150934 5.718847 25 C 6.038884 6.588606 6.825933 7.026533 6.757705 26 C 7.156930 7.707697 8.054230 8.350391 8.086726 27 C 8.342154 8.780320 8.992476 9.290735 9.130267 28 C 8.568619 8.887016 8.872294 9.091982 9.040938 29 C 7.669881 7.946250 7.782755 7.900519 7.881832 30 C 6.363628 6.745929 6.682923 6.777726 6.652484 31 C 9.923266 10.164529 10.064258 10.287798 10.312220 32 H 5.544277 6.168062 6.856853 6.517156 5.702510 33 H 5.512140 6.110975 5.997929 4.916386 3.919904 34 H 1.082051 2.112315 3.396578 3.867134 3.430224 35 H 3.310412 2.180517 1.088827 2.160923 3.326602 36 H 3.477728 4.396292 4.396009 3.718034 2.708872 37 H 5.580122 6.386594 7.207305 7.611496 7.135604 38 H 7.261631 7.903454 8.429195 8.778345 8.433435 39 H 9.228125 9.676653 9.959582 10.308073 10.138944 40 H 8.126544 8.297855 7.947365 7.989962 8.069337 41 H 5.770551 6.112039 5.894110 5.864698 5.761150 42 H 4.309607 5.251492 5.279614 4.283267 2.976394 43 H 4.675733 5.871783 6.293815 5.559831 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093812 4.721016 3.028237 2.508316 1.400633 27 C 7.279754 5.973820 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270172 2.794366 29 C 6.493203 5.522118 4.950431 3.765462 2.422087 30 C 5.133515 4.137287 3.768419 2.486354 1.400079 31 C 8.830034 7.727390 6.620013 5.705345 4.229554 32 H 6.294361 7.318604 9.048279 9.452938 10.877878 33 H 5.002255 6.455615 8.792029 8.602609 9.778930 34 H 2.952359 3.060896 4.297654 4.659864 5.983233 35 H 4.927920 5.331143 6.761837 6.306782 6.970234 36 H 1.085131 2.130473 4.480403 3.914640 4.954087 37 H 4.931762 3.482783 1.080100 2.211423 2.943389 38 H 6.288192 4.840227 2.737289 2.738098 2.162792 39 H 8.220338 6.865030 5.070495 4.653082 3.404440 40 H 6.954325 6.157912 5.889747 4.632840 3.404759 41 H 4.485452 3.744865 4.035460 2.679306 2.147746 42 H 2.758859 4.154228 6.485640 6.219504 7.373704 43 H 3.083526 4.120938 6.096069 6.161581 7.454318 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911981 13.226832 13.596529 12.710793 11.338627 33 H 11.050344 12.175002 12.169237 11.033954 9.785804 34 H 6.956735 8.214968 8.615707 7.862056 6.537120 35 H 8.152207 8.969709 8.756918 7.676617 6.709769 36 H 6.255725 7.326191 7.328994 6.260283 4.972551 37 H 2.922393 4.252341 5.282174 5.303550 4.304217 38 H 1.084250 2.131070 3.384592 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613896 9.736813 9.785095 8.719068 7.450768 43 H 8.520693 9.749979 10.035684 9.154707 7.836407 31 32 33 34 35 31 C 0.000000 32 H 15.003789 0.000000 33 H 13.458005 4.167118 0.000000 34 H 10.001883 5.503546 6.081426 0.000000 35 H 9.858364 7.869097 6.991863 4.191336 0.000000 36 H 8.647189 6.863911 4.862938 3.961906 5.183837 37 H 6.621749 9.745275 9.770397 5.003146 7.565847 38 H 4.582882 11.781527 11.256871 6.902111 8.596841 39 H 2.675766 14.044673 13.147278 9.020516 9.924132 40 H 2.676336 13.172112 11.220138 8.442864 7.762850 41 H 4.595761 10.703344 8.914036 6.100029 5.951090 42 H 11.094120 5.195804 2.573369 4.785754 6.274560 43 H 11.400941 4.810927 3.530594 4.753464 7.328222 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591750 2.279540 0.000000 39 H 8.314765 4.705619 2.453690 0.000000 40 H 6.592316 6.321140 4.956646 4.303347 0.000000 41 H 4.196559 4.776440 4.296375 4.955385 2.475203 42 H 2.491537 7.490832 8.824431 10.690720 8.999657 43 H 3.228688 6.971553 8.520716 10.600024 9.613831 41 42 43 41 H 0.000000 42 H 6.659497 0.000000 43 H 7.239254 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259633 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9809734791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9468223819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000002 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2285 1634. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2117 375. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001346 -0.000000259 -0.000000073 2 9 -0.000000216 -0.000001625 0.000000097 3 9 -0.000001223 0.000001096 0.000000067 4 8 0.000001051 0.000000648 -0.000000116 5 1 0.000001157 0.000000775 -0.000000123 6 7 0.000000034 0.000001970 0.000000020 7 7 0.000000651 0.000001462 -0.000000149 8 7 0.000000273 0.000001766 -0.000000098 9 7 0.000000009 -0.000000063 0.000000007 10 7 -0.000000960 -0.000001865 0.000000276 11 6 0.000000597 0.000001597 -0.000000082 12 6 -0.000000215 0.000002092 -0.000000091 13 6 0.000000145 0.000001669 0.000000003 14 6 0.000000348 0.000000878 -0.000000061 15 6 -0.000000085 0.000000297 0.000000101 16 6 -0.000000068 -0.000000518 -0.000000013 17 6 -0.000000668 -0.000000987 -0.000000001 18 6 -0.000001087 -0.000000672 0.000000148 19 6 -0.000001560 -0.000000450 0.000000195 20 6 -0.000001195 0.000000663 -0.000000003 21 6 0.000000040 0.000000560 -0.000000045 22 6 0.000000429 0.000000035 -0.000000124 23 6 0.000001230 -0.000000688 -0.000000082 24 6 0.000000483 -0.000000667 -0.000000004 25 6 0.000000249 -0.000000863 -0.000000031 26 6 0.000000703 -0.000001229 0.000000030 27 6 0.000000461 -0.000001283 0.000000081 28 6 -0.000000422 -0.000001345 0.000000255 29 6 -0.000000965 -0.000001180 0.000000237 30 6 -0.000000567 -0.000000746 0.000000103 31 6 -0.000000475 -0.000001943 -0.000000411 32 1 0.000000933 0.000001438 -0.000000123 33 1 -0.000000724 0.000002316 0.000000009 34 1 0.000000559 -0.000000670 -0.000000037 35 1 -0.000001665 -0.000001346 0.000000231 36 1 -0.000000408 0.000000893 0.000000013 37 1 0.000001672 -0.000001040 -0.000000122 38 1 0.000001341 -0.000001295 -0.000000071 39 1 0.000000835 -0.000001769 -0.000000046 40 1 -0.000001465 -0.000001033 0.000000106 41 1 -0.000000934 -0.000000516 0.000000064 42 1 -0.000000314 0.000001891 -0.000000025 43 1 0.000000669 0.000002006 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002316 RMS 0.000000882 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 0.000000092 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 23 59 DE= -1.09D-11 DEPred=-3.88D-11 R= 2.81D-01 Trust test= 2.81D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00228 0.00343 0.00796 0.01063 Eigenvalues --- 0.01209 0.01435 0.01520 0.01571 0.01793 Eigenvalues --- 0.01859 0.01885 0.01968 0.02034 0.02090 Eigenvalues --- 0.02103 0.02127 0.02151 0.02158 0.02187 Eigenvalues --- 0.02197 0.02212 0.02226 0.02249 0.02367 Eigenvalues --- 0.02440 0.02494 0.02511 0.02568 0.02630 Eigenvalues --- 0.02769 0.03583 0.04166 0.05290 0.05354 Eigenvalues --- 0.05672 0.05805 0.06587 0.06832 0.07359 Eigenvalues --- 0.07520 0.08264 0.09079 0.10064 0.12265 Eigenvalues --- 0.13123 0.14327 0.15714 0.15876 0.15963 Eigenvalues --- 0.15994 0.16000 0.16006 0.16016 0.16098 Eigenvalues --- 0.16617 0.17546 0.17977 0.20044 0.21178 Eigenvalues --- 0.21989 0.22203 0.22762 0.22916 0.23851 Eigenvalues --- 0.24068 0.24277 0.24477 0.24762 0.24987 Eigenvalues --- 0.25006 0.25323 0.25954 0.26728 0.26920 Eigenvalues --- 0.28577 0.29656 0.30595 0.31023 0.31869 Eigenvalues --- 0.32272 0.33285 0.34303 0.34815 0.34983 Eigenvalues --- 0.35026 0.35174 0.35220 0.35348 0.35395 Eigenvalues --- 0.35424 0.35482 0.35659 0.35678 0.35787 Eigenvalues --- 0.35965 0.35978 0.36444 0.40206 0.40425 Eigenvalues --- 0.42030 0.42556 0.43760 0.45788 0.46294 Eigenvalues --- 0.46654 0.47829 0.48452 0.48738 0.49766 Eigenvalues --- 0.50437 0.50938 0.51772 0.52308 0.53558 Eigenvalues --- 0.54768 0.56724 0.57688 0.58217 0.63272 Eigenvalues --- 0.64821 0.66872 1.28279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.10778129D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40678 0.59322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 0.00000 0.00000 2.53847 R4 2.55197 -0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 0.00000 -0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R12 2.74565 0.00000 0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 0.00000 -0.00000 0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 0.00000 0.00000 2.86832 R19 2.05231 0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98239 0.00000 -0.00000 0.00000 0.00000 2.98240 R22 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 -0.00000 -0.00000 0.00000 0.00000 2.99857 R26 2.54563 0.00000 -0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55877 -0.00000 -0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 0.00000 0.00000 2.53090 R32 2.79179 0.00000 0.00000 -0.00000 0.00000 2.79179 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 0.00000 -0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 -0.00000 0.00000 0.00000 1.86631 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 -0.00000 -0.00000 0.00000 0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 -0.00000 0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 -0.00000 0.00000 0.00000 2.21302 A14 2.14412 0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 0.00000 -0.00000 0.00000 0.00000 1.96291 A19 1.87510 -0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 -0.00000 0.00000 -0.00000 1.90534 A21 1.97560 -0.00000 0.00000 -0.00000 0.00000 1.97560 A22 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 0.00000 -0.00000 0.00000 0.00000 2.11353 A26 2.02314 -0.00000 0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A32 2.08358 0.00000 -0.00000 0.00000 0.00000 2.08358 A33 2.10184 0.00000 0.00000 -0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 0.00000 0.00000 2.08462 A37 2.04536 -0.00000 -0.00000 0.00000 0.00000 2.04536 A38 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 0.00000 0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 0.00000 0.00000 -0.00001 -0.00000 2.11430 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 -0.00000 0.00000 0.00000 2.11162 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02662 0.00000 0.00000 -0.00000 0.00000 2.02662 A46 2.12818 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 0.00000 0.00000 0.00000 0.00000 1.94730 A49 1.99239 -0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 -0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 -0.00000 2.09558 A72 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 -0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84887 -0.00000 -0.00001 0.00001 0.00001 -0.84886 D6 1.67851 0.00000 -0.00000 0.00001 0.00000 1.67851 D7 2.90044 -0.00000 -0.00000 0.00001 0.00001 2.90044 D8 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 0.00000 -0.00000 0.00000 -0.00000 0.00694 D11 -3.13288 -0.00000 -0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 0.00000 -0.00000 -0.00000 3.11766 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 -0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 -0.00000 -0.00000 0.00001 0.00000 -3.11938 D19 0.02052 0.00000 -0.00000 0.00001 0.00000 0.02052 D20 -0.84135 0.00000 0.00001 -0.00002 -0.00001 -0.84136 D21 -2.99576 0.00000 0.00001 -0.00002 -0.00001 -2.99577 D22 1.21455 0.00000 0.00001 -0.00002 -0.00001 1.21454 D23 2.27157 0.00000 0.00001 -0.00002 -0.00001 2.27156 D24 0.11716 0.00000 0.00001 -0.00002 -0.00001 0.11715 D25 -1.95572 0.00000 0.00001 -0.00002 -0.00001 -1.95573 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 0.00000 -0.00000 -0.00000 -0.00000 1.17822 D31 -1.30601 -0.00000 -0.00000 0.00000 0.00000 -1.30601 D32 -2.61179 -0.00000 -0.00000 0.00000 0.00000 -2.61179 D33 -2.99334 0.00000 -0.00000 0.00000 -0.00000 -2.99334 D34 0.80562 0.00000 -0.00000 0.00000 0.00000 0.80562 D35 -0.50016 0.00000 -0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 0.00000 -0.00000 0.00000 -0.00000 -0.89629 D37 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 D38 1.59688 0.00000 -0.00000 0.00000 0.00000 1.59688 D39 -0.03236 -0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58343 -0.00000 0.00000 -0.00000 0.00000 -2.58343 D41 2.44212 -0.00000 0.00000 -0.00000 0.00000 2.44212 D42 -0.10895 -0.00000 0.00000 -0.00000 0.00000 -0.10895 D43 0.08145 0.00000 -0.00000 -0.00000 -0.00000 0.08145 D44 2.67880 0.00000 -0.00000 0.00000 0.00000 2.67880 D45 -2.40038 0.00000 -0.00000 -0.00000 -0.00000 -2.40039 D46 0.19696 0.00000 -0.00000 -0.00000 -0.00000 0.19696 D47 -2.87261 -0.00000 -0.00000 0.00001 0.00001 -2.87261 D48 0.28530 -0.00000 -0.00000 0.00001 0.00001 0.28530 D49 -0.25156 -0.00000 -0.00000 0.00001 0.00001 -0.25156 D50 2.90634 0.00000 -0.00000 0.00001 0.00001 2.90635 D51 2.31319 -0.00000 -0.00000 0.00001 0.00001 2.31319 D52 -0.81209 -0.00000 -0.00000 0.00001 0.00001 -0.81209 D53 0.01599 0.00000 0.00001 -0.00002 -0.00001 0.01597 D54 3.06220 0.00000 0.00000 -0.00001 -0.00001 3.06219 D55 -2.55517 0.00000 0.00001 -0.00002 -0.00001 -2.55518 D56 0.49104 0.00000 0.00000 -0.00001 -0.00001 0.49104 D57 1.16964 0.00000 0.00001 -0.00002 -0.00001 1.16963 D58 -2.06733 0.00000 0.00001 -0.00001 -0.00001 -2.06733 D59 -0.23755 0.00000 0.00000 -0.00000 -0.00000 -0.23756 D60 -2.57425 0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 0.00000 0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 0.00000 0.00000 -0.00000 -0.00000 3.12858 D64 -0.20734 0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 -0.00000 -0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 0.00000 -0.00000 -0.00000 -2.85083 D68 0.45756 0.00000 0.00000 -0.00001 -0.00000 0.45756 D69 0.48154 0.00000 0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 0.00000 0.00000 -0.00001 -0.00000 -2.49325 D71 -0.24881 -0.00000 -0.00000 0.00000 0.00000 -0.24881 D72 2.71495 -0.00000 -0.00000 0.00001 0.00000 2.71496 D73 2.79693 0.00000 -0.00000 0.00001 0.00001 2.79693 D74 -0.24644 -0.00000 -0.00000 0.00001 0.00000 -0.24643 D75 -0.04919 0.00000 0.00001 0.00001 0.00002 -0.04917 D76 3.07539 0.00000 0.00001 0.00001 0.00002 3.07540 D77 1.28783 0.00000 0.00001 0.00001 0.00002 1.28785 D78 -1.87078 0.00000 0.00001 0.00001 0.00002 -1.87076 D79 -2.66727 0.00000 0.00001 0.00001 0.00002 -2.66725 D80 0.45731 0.00000 0.00001 0.00001 0.00002 0.45732 D81 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00941 D85 -2.95247 0.00000 0.00001 0.00002 0.00003 -2.95244 D86 0.18975 0.00000 0.00001 0.00002 0.00003 0.18978 D87 0.19967 0.00000 0.00001 0.00002 0.00003 0.19971 D88 -2.94129 0.00000 0.00001 0.00002 0.00004 -2.94126 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13195 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00902 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 0.00000 -0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.536688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730829 5.239306 7.315617 2 9 0 -1.079512 8.017001 3.887127 3 9 0 3.945424 9.708238 4.073015 4 8 0 3.113670 5.632039 4.849704 5 1 0 3.280761 5.418306 3.910054 6 7 0 5.201807 7.490052 0.926806 7 7 0 4.345811 6.050952 2.432715 8 7 0 4.955708 7.084426 3.061144 9 7 0 2.068328 7.504053 8.474337 10 7 0 -0.544703 9.412645 15.371723 11 6 0 4.517532 6.343126 1.156020 12 6 0 5.455017 7.929693 2.148917 13 6 0 4.961420 7.152149 4.512492 14 6 0 3.563675 6.915107 5.054699 15 6 0 2.451260 8.030366 4.957262 16 6 0 1.093624 7.559647 4.619588 17 6 0 0.155049 8.435505 4.211418 18 6 0 0.398042 9.853919 4.350972 19 6 0 1.687895 10.265471 4.332425 20 6 0 2.695006 9.394190 4.474923 21 6 0 3.121747 7.536337 6.307902 22 6 0 2.340423 6.870442 7.370301 23 6 0 1.069827 5.464126 8.881124 24 6 0 1.347529 6.719536 9.346851 25 6 0 0.942855 7.281666 10.650167 26 6 0 0.410119 6.470421 11.660042 27 6 0 0.023811 7.013313 12.874790 28 6 0 0.172633 8.387160 13.098252 29 6 0 0.710388 9.207545 12.100496 30 6 0 1.091082 8.653327 10.888487 31 6 0 -0.223979 8.954239 14.355585 32 1 0 4.136193 5.705675 0.371695 33 1 0 5.982331 8.833426 2.414688 34 1 0 0.856503 6.508471 4.717756 35 1 0 -0.441680 10.492508 4.620443 36 1 0 3.768373 8.308179 6.712433 37 1 0 0.512368 4.671915 9.358886 38 1 0 0.303181 5.402205 11.508136 39 1 0 -0.386361 6.377942 13.651280 40 1 0 0.826316 10.271028 12.275748 41 1 0 1.507880 9.282461 10.111300 42 1 0 5.362882 8.117178 4.807489 43 1 0 5.603932 6.360706 4.906193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231457 0.000000 3 F 5.948971 5.305169 0.000000 4 O 2.854333 4.919082 4.232074 0.000000 5 H 3.745956 5.075994 4.344174 0.978030 0.000000 6 N 7.611206 6.963918 4.049380 4.816810 4.108811 7 N 5.598181 5.951033 4.028230 2.745086 1.927980 8 N 5.648438 6.162453 2.988134 2.949827 2.510389 9 N 2.566246 5.586994 5.268164 4.211311 5.162655 10 N 9.353912 11.581441 12.161802 11.763910 12.726303 11 C 6.850165 6.448853 4.490005 4.014943 3.157467 12 C 6.913938 6.762326 3.023945 4.249161 3.759795 13 C 4.685424 6.134485 2.785494 2.416325 2.488727 14 C 3.358480 4.912900 2.985133 1.375060 1.905430 15 C 3.724363 3.689406 2.414471 2.490447 2.933866 16 C 3.613666 2.338416 3.612194 2.801644 3.142029 17 C 4.725973 1.343298 4.000744 4.125562 4.354812 18 C 5.644475 2.402620 3.561236 5.044565 5.308403 19 C 5.844965 3.593389 2.339710 4.875356 5.119632 20 C 5.124670 4.060682 1.350445 3.803882 4.058305 21 C 2.868187 4.872552 3.223401 2.398491 3.203282 22 C 1.742183 5.014285 4.636940 2.912896 3.868623 23 C 1.714141 6.006399 7.028475 4.523034 5.440759 24 C 2.542423 6.114125 6.595054 4.952397 5.915179 25 C 3.988905 7.097140 7.626441 6.409296 7.373400 26 C 4.704673 8.064063 8.974676 7.375146 8.331257 27 C 6.079920 9.110587 10.005644 8.709602 9.670484 28 C 6.765784 9.303209 9.870871 9.180356 10.143842 29 C 6.299468 8.490027 8.669291 8.434097 9.383415 30 C 4.982993 7.357678 7.463964 7.048825 7.997410 31 C 8.196533 10.545092 11.121317 10.608425 11.571306 32 H 7.363514 6.701050 5.454968 4.593859 3.651621 33 H 7.417013 7.259770 2.768454 4.940384 4.604091 34 H 3.020613 2.591093 4.493955 2.424942 2.778105 35 H 6.291255 2.659458 4.490149 6.026378 6.333147 36 H 3.732747 5.618641 2.992998 3.325676 4.054930 37 H 2.445716 6.607861 8.067890 5.293518 6.157180 38 H 4.431922 8.174887 9.332142 7.230933 8.160704 39 H 6.776401 9.925001 11.027166 9.501281 10.452759 40 H 7.123151 8.892793 8.793771 9.049770 9.977878 41 H 4.920636 6.858302 6.525626 6.602161 7.518660 42 H 5.269219 6.508574 2.253910 3.352112 3.524844 43 H 4.697211 6.960619 3.827636 2.595294 2.697690 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172155 6.618129 6.149448 0.000000 10 N 15.664430 14.235029 13.683036 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804109 15.399168 12 C 1.323237 2.200124 1.340129 7.187612 14.595834 13 C 3.609586 2.432506 1.452938 4.918337 12.383462 14 C 4.478118 2.869373 2.437352 3.778472 11.382331 15 C 4.909381 3.725686 3.280598 3.576795 10.924628 16 C 5.524369 4.199440 4.191691 3.976459 11.032957 17 C 6.095271 5.139296 5.118093 4.764527 11.224833 18 C 6.355229 5.807508 5.486900 5.031289 11.069799 19 C 5.625724 5.332503 4.734322 4.992553 11.295039 20 C 4.743303 4.251237 3.527684 4.467735 11.368215 21 C 5.769314 4.326867 3.756204 2.409186 9.955714 22 C 7.077433 5.391929 5.045229 1.301689 8.877472 23 C 9.189603 7.256612 7.183147 2.307332 7.766942 24 C 9.292271 7.565843 7.256873 1.377061 6.865309 25 C 10.617243 8.978936 8.586918 2.459752 5.389526 26 C 11.798401 10.040378 9.745790 3.737214 4.831661 27 C 13.030474 11.342079 10.983456 4.876973 3.509228 28 C 13.200056 11.688754 11.194572 5.074852 2.595162 29 C 12.164456 10.800295 10.209812 4.230238 3.509736 30 C 10.839112 9.426860 8.869277 2.846745 4.832367 31 C 14.557304 13.094537 12.565419 6.476634 1.159973 32 H 2.151206 2.100229 3.131405 8.553540 16.144760 33 H 2.151200 3.228108 2.128582 7.335258 14.519726 34 H 5.849485 4.195951 4.458651 4.070823 11.131245 35 H 7.382861 6.887209 6.571015 5.484843 10.805867 36 H 6.016439 4.872833 4.029795 2.577029 9.736826 37 H 10.051503 8.035476 8.076201 3.350290 7.729563 38 H 11.845682 9.956254 9.789154 4.091142 5.632925 39 H 13.941903 12.180172 11.882247 5.839038 3.492051 40 H 12.477069 11.273030 10.588448 4.863072 3.493076 41 H 10.060455 8.800976 8.150066 2.481226 5.648194 42 H 3.934327 3.308062 2.069320 4.967473 12.172956 43 H 4.156037 2.792295 2.085226 5.151639 12.515884 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054220 3.612496 1.517850 0.000000 15 C 4.643888 4.113330 2.696291 1.578216 0.000000 16 C 5.019897 5.026220 3.890677 2.589577 1.476068 17 C 5.722304 5.709589 4.983859 3.826417 2.448062 18 C 6.285187 5.841633 5.305664 4.376424 2.812230 19 C 5.786293 4.941130 4.521191 3.907067 2.443121 20 C 4.862685 3.895216 3.188227 2.690090 1.466997 21 C 5.469356 4.784979 2.599133 1.466883 1.586772 22 C 6.605691 6.171349 3.887937 2.619228 2.679640 23 C 8.505089 8.404256 6.089242 4.792301 4.887805 24 C 8.790922 8.375332 6.051313 4.834472 4.712217 25 C 10.188130 9.646284 7.337349 6.189696 5.936751 26 C 11.279252 10.864712 8.500974 7.333023 7.178228 27 C 12.568701 12.057450 9.712224 8.584528 8.343511 28 C 12.871407 12.165557 9.908229 8.852393 8.461393 29 C 11.936532 11.098573 8.937211 7.939760 7.445951 30 C 10.573481 9.795287 7.608309 6.570252 6.116992 31 C 14.266336 13.501978 11.270420 10.247481 9.815240 32 H 1.080245 3.137527 4.463126 4.870424 5.410232 33 H 3.151424 1.079549 2.875715 4.061958 4.424709 34 H 5.110424 5.455743 4.160144 2.758199 2.217381 35 H 7.335760 6.888214 6.353199 5.387880 3.813751 36 H 5.941077 4.879928 2.756720 2.175002 2.211920 37 H 9.280156 9.328802 7.030872 5.733098 5.866242 38 H 11.216612 10.978369 8.584901 7.386917 7.378037 39 H 13.423148 12.993613 10.616761 9.475893 9.293469 40 H 12.357259 11.378024 9.332451 8.420148 7.824401 41 H 9.894177 8.989405 6.914609 5.949780 5.387190 42 H 4.146698 2.666766 1.086037 2.177896 2.916764 43 H 3.904404 3.175920 1.092796 2.119448 3.567871 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785157 2.390196 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638983 3.742332 4.076682 3.661504 2.644530 22 C 3.097731 4.147750 4.668012 4.602250 3.857233 23 C 4.748943 5.609997 6.343804 6.642709 6.123824 24 C 4.808042 5.544297 5.973667 6.150932 5.718842 25 C 6.038865 6.588587 6.825919 7.026524 6.757694 26 C 7.156926 7.707699 8.054236 8.350394 8.086722 27 C 8.342143 8.780312 8.992474 9.290732 9.130259 28 C 8.568591 8.886983 8.872266 9.091963 9.040922 29 C 7.669839 7.946194 7.782705 7.900484 7.881809 30 C 6.363586 6.745877 6.682876 6.777694 6.652462 31 C 9.923236 10.164491 10.064225 10.287775 10.312202 32 H 5.544280 6.168059 6.856847 6.517154 5.702513 33 H 5.512128 6.110958 5.997907 4.916366 3.919890 34 H 1.082051 2.112315 3.396578 3.867136 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477726 4.396294 4.396014 3.718039 2.708872 37 H 5.580126 6.386605 7.207319 7.611507 7.135607 38 H 7.261643 7.903477 8.429221 8.778361 8.433437 39 H 9.228123 9.676657 9.959590 10.308078 10.138940 40 H 8.126489 8.297781 7.947294 7.989914 8.069307 41 H 5.770494 6.111963 5.894038 5.864649 5.761119 42 H 4.309607 5.251491 5.279613 4.283267 2.976394 43 H 4.675732 5.871782 6.293814 5.559832 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864946 3.588847 2.539505 1.475935 0.000000 26 C 6.093809 4.721013 3.028239 2.508316 1.400633 27 C 7.279752 5.973818 4.409478 3.779536 2.421901 28 C 7.451847 6.309451 5.208959 4.270171 2.794365 29 C 6.493207 5.522120 4.950428 3.765462 2.422087 30 C 5.133520 4.137289 3.768416 2.486353 1.400079 31 C 8.830036 7.727390 6.620011 5.705344 4.229554 32 H 6.294361 7.318604 9.048278 9.452936 10.877875 33 H 5.002249 6.455610 8.792024 8.602605 9.778927 34 H 2.952355 3.060888 4.297650 4.659847 5.983209 35 H 4.927929 5.331152 6.761855 6.306784 6.970224 36 H 1.085131 2.130474 4.480403 3.914643 4.954092 37 H 4.931762 3.482783 1.080100 2.211423 2.943387 38 H 6.288185 4.840223 2.737293 2.738097 2.162792 39 H 8.220335 6.865028 5.070496 4.653082 3.404440 40 H 6.954332 6.157915 5.889744 4.632839 3.404759 41 H 4.485460 3.744868 4.035456 2.679306 2.147746 42 H 2.758859 4.154228 6.485639 6.219507 7.373711 43 H 3.083526 4.120940 6.096067 6.161587 7.454330 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453843 1.435189 2.454105 3.720310 32 H 11.911979 13.226829 13.596523 12.710784 11.338618 33 H 11.050336 12.174996 12.169236 11.033959 9.785807 34 H 6.956726 8.214953 8.615675 7.862010 6.537075 35 H 8.152221 8.969713 8.756890 7.676561 6.709719 36 H 6.255722 7.326191 7.329002 6.260300 4.972569 37 H 2.922396 4.252342 5.282170 5.303544 4.304211 38 H 1.084250 2.131070 3.384593 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613893 9.736814 9.785108 8.719092 7.450790 43 H 8.520692 9.749984 10.035704 9.154740 7.836438 31 32 33 34 35 31 C 0.000000 32 H 15.003782 0.000000 33 H 13.458006 4.167118 0.000000 34 H 10.001848 5.503553 6.081419 0.000000 35 H 9.858330 7.869089 6.991840 4.191336 0.000000 36 H 8.647198 6.863912 4.862932 3.961902 5.183846 37 H 6.621745 9.745275 9.770392 5.003145 7.565868 38 H 4.582882 11.781528 11.256857 6.902119 8.596879 39 H 2.675765 14.044673 13.147268 9.020510 9.924149 40 H 2.676336 13.172100 11.220148 8.442807 7.762768 41 H 4.595761 10.703333 8.914045 6.099969 5.951009 42 H 11.094135 5.195804 2.573369 4.785754 6.274562 43 H 11.400963 4.810925 3.530599 4.753464 7.328223 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591738 2.279552 0.000000 39 H 8.314760 4.705623 2.453691 0.000000 40 H 6.592340 6.321133 4.956646 4.303347 0.000000 41 H 4.196588 4.776433 4.296375 4.955385 2.475203 42 H 2.491536 7.490830 8.824416 10.690715 8.999689 43 H 3.228688 6.971550 8.520700 10.600021 9.613874 41 42 43 41 H 0.000000 42 H 6.659530 0.000000 43 H 7.239297 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259640 0.0643842 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9815089461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9473578336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2297 1538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2494 1742. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001351 -0.000000231 -0.000000131 2 9 -0.000000372 -0.000001662 0.000000062 3 9 -0.000001227 0.000001132 0.000000033 4 8 0.000001033 0.000000565 -0.000000119 5 1 0.000001130 0.000000777 -0.000000133 6 7 -0.000000033 0.000001962 -0.000000055 7 7 0.000000768 0.000001435 -0.000000050 8 7 0.000000273 0.000001688 -0.000000051 9 7 0.000000117 -0.000000154 -0.000000059 10 7 -0.000000883 -0.000001937 0.000000131 11 6 0.000000676 0.000001672 -0.000000165 12 6 -0.000000326 0.000002096 -0.000000054 13 6 0.000000200 0.000001659 -0.000000048 14 6 0.000000470 0.000001148 -0.000000027 15 6 -0.000000484 -0.000000022 0.000000162 16 6 -0.000000019 -0.000000449 -0.000000058 17 6 -0.000000254 -0.000001036 0.000000078 18 6 -0.000001401 -0.000000784 0.000000063 19 6 -0.000001686 -0.000000089 0.000000137 20 6 -0.000000798 0.000000386 0.000000186 21 6 -0.000000062 0.000000624 -0.000000097 22 6 0.000000379 0.000000106 0.000000013 23 6 0.000001140 -0.000000755 -0.000000068 24 6 0.000000565 -0.000000538 -0.000000074 25 6 0.000000208 -0.000000905 0.000000010 26 6 0.000000649 -0.000001241 0.000000013 27 6 0.000000389 -0.000001549 -0.000000049 28 6 -0.000000357 -0.000001364 0.000000107 29 6 -0.000000795 -0.000001084 0.000000102 30 6 -0.000000506 -0.000000721 0.000000081 31 6 -0.000000653 -0.000001719 0.000000092 32 1 0.000000957 0.000001422 -0.000000109 33 1 -0.000000757 0.000002336 0.000000001 34 1 0.000000584 -0.000000554 -0.000000040 35 1 -0.000001616 -0.000001361 0.000000220 36 1 -0.000000386 0.000000870 0.000000017 37 1 0.000001661 -0.000001051 -0.000000118 38 1 0.000001255 -0.000001254 -0.000000099 39 1 0.000000746 -0.000001761 -0.000000033 40 1 -0.000001380 -0.000001022 0.000000162 41 1 -0.000000869 -0.000000542 0.000000108 42 1 -0.000000319 0.000001876 -0.000000007 43 1 0.000000633 0.000002029 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000877 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 0.000000047 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= -3.77D-11 DEPred=-4.54D-11 R= 8.32D-01 Trust test= 8.32D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00171 0.00282 0.00948 0.01066 Eigenvalues --- 0.01215 0.01473 0.01523 0.01588 0.01794 Eigenvalues --- 0.01858 0.01885 0.02000 0.02043 0.02091 Eigenvalues --- 0.02103 0.02151 0.02157 0.02184 0.02193 Eigenvalues --- 0.02208 0.02212 0.02235 0.02250 0.02372 Eigenvalues --- 0.02439 0.02484 0.02533 0.02564 0.02635 Eigenvalues --- 0.02779 0.03580 0.04817 0.05282 0.05356 Eigenvalues --- 0.05710 0.05838 0.06616 0.06990 0.07430 Eigenvalues --- 0.07633 0.08280 0.09105 0.10129 0.12273 Eigenvalues --- 0.13037 0.14637 0.15739 0.15882 0.15965 Eigenvalues --- 0.15995 0.16000 0.16006 0.16017 0.16104 Eigenvalues --- 0.16677 0.17637 0.17975 0.20022 0.21192 Eigenvalues --- 0.21999 0.22327 0.22744 0.22915 0.23853 Eigenvalues --- 0.24070 0.24274 0.24572 0.24763 0.25006 Eigenvalues --- 0.25017 0.25339 0.25957 0.26743 0.26974 Eigenvalues --- 0.28483 0.29965 0.30760 0.31034 0.31837 Eigenvalues --- 0.32336 0.33291 0.34411 0.34840 0.34986 Eigenvalues --- 0.35059 0.35181 0.35229 0.35355 0.35399 Eigenvalues --- 0.35425 0.35481 0.35645 0.35684 0.35787 Eigenvalues --- 0.35971 0.35977 0.36446 0.40308 0.40565 Eigenvalues --- 0.42019 0.42552 0.43622 0.45806 0.46578 Eigenvalues --- 0.46685 0.47849 0.48513 0.48904 0.49789 Eigenvalues --- 0.50818 0.50981 0.51922 0.52364 0.53571 Eigenvalues --- 0.54712 0.56723 0.57723 0.58241 0.63279 Eigenvalues --- 0.64831 0.66971 1.28345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.58088142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65221 0.34779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 0.00000 0.00000 3.29225 R2 3.23926 0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 0.00000 -0.00000 0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 -0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45984 -0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 0.00000 -0.00000 2.06508 R21 2.98240 -0.00000 -0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 -0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 -0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 0.00000 -0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 0.00000 -0.00000 0.00000 2.58421 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R41 2.64531 0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55426 0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 -0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 0.00000 0.00000 2.14412 A15 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97560 0.00000 -0.00000 -0.00000 -0.00000 1.97560 A22 2.00370 -0.00000 -0.00000 0.00000 0.00000 2.00370 A23 2.00859 -0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 0.00000 -0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 -0.00000 0.00000 0.00000 2.10184 A34 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 -0.00000 -0.00000 -0.00000 2.08462 A37 2.04536 -0.00000 -0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11161 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02662 -0.00000 -0.00000 -0.00000 -0.00000 2.02662 A46 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94730 A49 1.99239 0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 0.00000 -0.00000 0.00000 1.93171 A53 2.10227 0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 -0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 0.00000 0.00638 D2 3.13183 0.00000 0.00000 -0.00000 0.00000 3.13183 D3 -0.00739 -0.00000 -0.00000 0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84886 -0.00000 -0.00000 -0.00001 -0.00001 -0.84887 D6 1.67851 0.00000 -0.00000 -0.00000 -0.00001 1.67851 D7 2.90044 -0.00000 -0.00000 -0.00000 -0.00001 2.90044 D8 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00000 0.00000 3.11767 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 -0.00000 0.00000 0.00000 -0.00411 D17 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11938 -0.00000 -0.00000 -0.00000 -0.00000 -3.11938 D19 0.02052 -0.00000 -0.00000 -0.00000 -0.00000 0.02052 D20 -0.84136 -0.00000 0.00000 0.00001 0.00001 -0.84135 D21 -2.99577 -0.00000 0.00000 0.00001 0.00001 -2.99576 D22 1.21454 -0.00000 0.00000 0.00001 0.00001 1.21455 D23 2.27156 -0.00000 0.00000 0.00001 0.00002 2.27157 D24 0.11715 -0.00000 0.00000 0.00001 0.00002 0.11717 D25 -1.95573 -0.00000 0.00000 0.00001 0.00002 -1.95571 D26 -0.00346 -0.00000 -0.00000 0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17822 -0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30601 0.00000 -0.00000 -0.00000 -0.00000 -1.30601 D32 -2.61179 -0.00000 -0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99334 -0.00000 0.00000 0.00000 0.00000 -2.99334 D34 0.80562 0.00000 -0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 -0.00000 -0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90266 0.00000 -0.00000 -0.00000 -0.00000 2.90266 D38 1.59688 -0.00000 -0.00000 -0.00000 -0.00000 1.59688 D39 -0.03236 -0.00000 -0.00000 -0.00000 -0.00000 -0.03236 D40 -2.58343 0.00000 -0.00000 0.00000 -0.00000 -2.58343 D41 2.44212 -0.00000 -0.00000 0.00000 0.00000 2.44212 D42 -0.10895 0.00000 -0.00000 0.00000 0.00000 -0.10895 D43 0.08145 -0.00000 0.00000 -0.00000 0.00000 0.08145 D44 2.67880 -0.00000 -0.00000 -0.00000 -0.00000 2.67880 D45 -2.40039 -0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87261 0.00000 -0.00000 -0.00000 -0.00001 -2.87261 D48 0.28530 0.00000 -0.00000 -0.00000 -0.00001 0.28529 D49 -0.25156 -0.00000 -0.00000 -0.00000 -0.00001 -0.25157 D50 2.90635 -0.00000 -0.00000 -0.00000 -0.00001 2.90634 D51 2.31319 0.00000 -0.00000 -0.00001 -0.00001 2.31318 D52 -0.81209 -0.00000 -0.00000 -0.00001 -0.00001 -0.81209 D53 0.01597 0.00000 0.00000 0.00001 0.00001 0.01599 D54 3.06219 -0.00000 0.00000 0.00001 0.00001 3.06220 D55 -2.55518 0.00000 0.00000 0.00001 0.00001 -2.55517 D56 0.49104 -0.00000 0.00000 0.00001 0.00001 0.49104 D57 1.16963 -0.00000 0.00000 0.00001 0.00001 1.16965 D58 -2.06733 -0.00000 0.00000 0.00001 0.00001 -2.06733 D59 -0.23756 -0.00000 0.00000 0.00000 0.00000 -0.23755 D60 -2.57425 -0.00000 0.00000 0.00000 0.00000 -2.57425 D61 2.28078 -0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 0.00000 0.00000 0.00001 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49325 0.00000 0.00000 0.00001 0.00001 -2.49325 D71 -0.24881 0.00000 -0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00000 -0.00001 2.71495 D73 2.79693 -0.00000 -0.00000 -0.00001 -0.00001 2.79692 D74 -0.24643 -0.00000 -0.00000 -0.00000 -0.00000 -0.24644 D75 -0.04917 -0.00000 -0.00001 0.00000 -0.00001 -0.04918 D76 3.07540 -0.00000 -0.00001 -0.00000 -0.00001 3.07540 D77 1.28785 -0.00000 -0.00001 -0.00000 -0.00001 1.28784 D78 -1.87076 -0.00000 -0.00001 -0.00000 -0.00001 -1.87077 D79 -2.66725 -0.00000 -0.00001 0.00000 -0.00001 -2.66726 D80 0.45732 -0.00000 -0.00001 0.00000 -0.00001 0.45732 D81 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D82 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00941 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95244 -0.00000 -0.00001 -0.00000 -0.00001 -2.95245 D86 0.18978 -0.00000 -0.00001 -0.00000 -0.00001 0.18977 D87 0.19971 -0.00000 -0.00001 -0.00000 -0.00002 0.19969 D88 -2.94126 -0.00000 -0.00001 -0.00000 -0.00002 -2.94127 D89 -3.13195 -0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 -0.00000 -0.00000 0.02183 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D94 -0.00642 -0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.027368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730821 5.239311 7.315613 2 9 0 -1.079520 8.016988 3.887122 3 9 0 3.945408 9.708238 4.072991 4 8 0 3.113672 5.632041 4.849705 5 1 0 3.280761 5.418309 3.910056 6 7 0 5.201833 7.490045 0.926810 7 7 0 4.345811 6.050959 2.432718 8 7 0 4.955713 7.084429 3.061148 9 7 0 2.068322 7.504057 8.474335 10 7 0 -0.544686 9.412642 15.371732 11 6 0 4.517545 6.343126 1.156023 12 6 0 5.455037 7.929689 2.148922 13 6 0 4.961418 7.152158 4.512496 14 6 0 3.563672 6.915112 5.054698 15 6 0 2.451254 8.030365 4.957255 16 6 0 1.093619 7.559641 4.619579 17 6 0 0.155040 8.435495 4.211413 18 6 0 0.398027 9.853911 4.350971 19 6 0 1.687879 10.265464 4.332421 20 6 0 2.694995 9.394189 4.474913 21 6 0 3.121738 7.536343 6.307899 22 6 0 2.340416 6.870447 7.370298 23 6 0 1.069821 5.464130 8.881121 24 6 0 1.347525 6.719539 9.346850 25 6 0 0.942854 7.281667 10.650168 26 6 0 0.410105 6.470425 11.660037 27 6 0 0.023801 7.013315 12.874787 28 6 0 0.172641 8.387159 13.098257 29 6 0 0.710410 9.207542 12.100507 30 6 0 1.091100 8.653325 10.888495 31 6 0 -0.223965 8.954236 14.355592 32 1 0 4.136207 5.705676 0.371697 33 1 0 5.982358 8.833417 2.414693 34 1 0 0.856503 6.508463 4.717744 35 1 0 -0.441695 10.492496 4.620451 36 1 0 3.768360 8.308188 6.712430 37 1 0 0.512365 4.671917 9.358884 38 1 0 0.303151 5.402211 11.508125 39 1 0 -0.386382 6.377946 13.651272 40 1 0 0.826353 10.271022 12.275765 41 1 0 1.507908 9.282458 10.111313 42 1 0 5.362875 8.117189 4.807491 43 1 0 5.603931 6.360719 4.906202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231448 0.000000 3 F 5.948975 5.305165 0.000000 4 O 2.854333 4.919084 4.232074 0.000000 5 H 3.745955 5.075993 4.344168 0.978030 0.000000 6 N 7.611211 6.963944 4.049375 4.816815 4.108816 7 N 5.598180 5.951032 4.028214 2.745085 1.927980 8 N 5.648439 6.162462 2.988129 2.949828 2.510392 9 N 2.566246 5.586997 5.268177 4.211311 5.162655 10 N 9.353912 11.581457 12.161820 11.763909 12.726302 11 C 6.850167 6.448864 4.489991 4.014946 3.157470 12 C 6.913944 6.762351 3.023948 4.249165 3.759800 13 C 4.685425 6.134488 2.785496 2.416325 2.488729 14 C 3.358480 4.912901 2.985134 1.375061 1.905430 15 C 3.724360 3.689407 2.414473 2.490446 2.933862 16 C 3.613662 2.338416 3.612191 2.801644 3.142024 17 C 4.725965 1.343298 4.000741 4.125564 4.354810 18 C 5.644464 2.402621 3.561236 5.044566 5.308402 19 C 5.844955 3.593387 2.339710 4.875354 5.119627 20 C 5.124668 4.060683 1.350444 3.803882 4.058302 21 C 2.868187 4.872550 3.223409 2.398491 3.203281 22 C 1.742183 5.014283 4.636948 2.912896 3.868622 23 C 1.714141 6.006395 7.028483 4.523034 5.440758 24 C 2.542423 6.114126 6.595066 4.952397 5.915178 25 C 3.988906 7.097146 7.626455 6.409296 7.373400 26 C 4.704673 8.064059 8.974690 7.375146 8.331256 27 C 6.079920 9.110587 10.005659 8.709601 9.670483 28 C 6.765784 9.303221 9.870888 9.180356 10.143841 29 C 6.299469 8.490050 8.669309 8.434097 9.383415 30 C 4.982993 7.357699 7.463981 7.048825 7.997410 31 C 8.196534 10.545106 11.121334 10.608425 11.571306 32 H 7.363514 6.701058 5.454951 4.593861 3.651623 33 H 7.417020 7.259802 2.768471 4.940390 4.604096 34 H 3.020613 2.591093 4.493951 2.424942 2.778098 35 H 6.291238 2.659461 4.490149 6.026376 6.333144 36 H 3.732748 5.618638 2.993012 3.325676 4.054930 37 H 2.445716 6.607857 8.067898 5.293518 6.157179 38 H 4.431922 8.174871 9.332155 7.230933 8.160703 39 H 6.776401 9.924995 11.027181 9.501281 10.452758 40 H 7.123152 8.892825 8.793789 9.049770 9.977878 41 H 4.920637 6.858334 6.525643 6.602161 7.518660 42 H 5.269220 6.508576 2.253916 3.352112 3.524847 43 H 4.697212 6.960622 3.827639 2.595294 2.697696 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172162 6.618126 6.149448 0.000000 10 N 15.664438 14.235026 13.683035 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804111 15.399171 12 C 1.323237 2.200124 1.340129 7.187618 14.595840 13 C 3.609586 2.432506 1.452938 4.918334 12.383456 14 C 4.478122 2.869370 2.437352 3.778472 11.382331 15 C 4.909391 3.725679 3.280599 3.576799 10.924636 16 C 5.524383 4.199433 4.191695 3.976466 11.032971 17 C 6.095294 5.139293 5.118101 4.764529 11.224845 18 C 6.355257 5.807507 5.486909 5.031286 11.069806 19 C 5.625745 5.332498 4.734328 4.992551 11.295045 20 C 4.743315 4.251229 3.527686 4.467740 11.368225 21 C 5.769320 4.326864 3.756206 2.409186 9.955713 22 C 7.077440 5.391927 5.045230 1.301689 8.877472 23 C 9.189610 7.256610 7.183148 2.307332 7.766943 24 C 9.292278 7.565840 7.256873 1.377061 6.865309 25 C 10.617250 8.978934 8.586918 2.459752 5.389527 26 C 11.798409 10.040377 9.745791 3.737215 4.831661 27 C 13.030481 11.342077 10.983457 4.876974 3.509228 28 C 13.200064 11.688751 11.194571 5.074852 2.595162 29 C 12.164464 10.800292 10.209809 4.230237 3.509736 30 C 10.839120 9.426857 8.869275 2.846744 4.832367 31 C 14.557312 13.094534 12.565417 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553541 16.144764 33 H 2.151200 3.228108 2.128582 7.335267 14.519734 34 H 5.849494 4.195942 4.458651 4.070834 11.131264 35 H 7.382892 6.887209 6.571024 5.484832 10.805866 36 H 6.016444 4.872830 4.029796 2.577027 9.736821 37 H 10.051509 8.035475 8.076202 3.350290 7.729564 38 H 11.845690 9.956254 9.789158 4.091145 5.632925 39 H 13.941910 12.180170 11.882249 5.839039 3.492051 40 H 12.477077 11.273026 10.588444 4.863070 3.493075 41 H 10.060463 8.800972 8.150062 2.481224 5.648194 42 H 3.934327 3.308062 2.069320 4.967470 12.172948 43 H 4.156034 2.792300 2.085226 5.151633 12.515871 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481015 2.536670 0.000000 14 C 4.054221 3.612501 1.517850 0.000000 15 C 4.643888 4.113342 2.696290 1.578214 0.000000 16 C 5.019900 5.026236 3.890678 2.589577 1.476068 17 C 5.722313 5.709613 4.983862 3.826417 2.448063 18 C 6.285199 5.841660 5.305666 4.376423 2.812231 19 C 5.786298 4.941153 4.521190 3.907064 2.443119 20 C 4.862685 3.895231 3.188227 2.690088 1.466998 21 C 5.469357 4.784986 2.599133 1.466884 1.586772 22 C 6.605693 6.171356 3.887936 2.619228 2.679640 23 C 8.505091 8.404261 6.089241 4.792302 4.887806 24 C 8.790924 8.375338 6.051311 4.834472 4.712220 25 C 10.188133 9.646290 7.337346 6.189696 5.936756 26 C 11.279254 10.864718 8.500974 7.333024 7.178230 27 C 12.568704 12.057456 9.712222 8.584529 8.343514 28 C 12.871410 12.165563 9.908224 8.852393 8.461400 29 C 11.936535 11.098578 8.937202 7.939759 7.445960 30 C 10.573484 9.795292 7.608301 6.570251 6.117001 31 C 14.266339 13.501984 11.270414 10.247481 9.815247 32 H 1.080245 3.137527 4.463126 4.870424 5.410230 33 H 3.151424 1.079549 2.875714 4.061966 4.424728 34 H 5.110423 5.455753 4.160144 2.758200 2.217381 35 H 7.335774 6.888242 6.353199 5.387876 3.813749 36 H 5.941078 4.879933 2.756720 2.175003 2.211921 37 H 9.280158 9.328807 7.030871 5.733099 5.866242 38 H 11.216615 10.978377 8.584905 7.386920 7.378037 39 H 13.423150 12.993620 10.616761 9.475894 9.293471 40 H 12.357262 11.378028 9.332440 8.420146 7.824413 41 H 9.894180 8.989410 6.914598 5.949777 5.387202 42 H 4.146697 2.666766 1.086037 2.177896 2.916763 43 H 3.904406 3.175914 1.092796 2.119448 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785154 2.390194 1.354045 0.000000 20 C 2.439447 2.727618 2.345798 1.339293 0.000000 21 C 2.638983 3.742329 4.076676 3.661498 2.644530 22 C 3.097732 4.147747 4.668005 4.602244 3.857234 23 C 4.748944 5.609993 6.343796 6.642702 6.123825 24 C 4.808048 5.544298 5.973662 6.150929 5.718846 25 C 6.038874 6.588591 6.825918 7.026523 6.757701 26 C 7.156929 7.707695 8.054227 8.350389 8.086726 27 C 8.342148 8.780312 8.992468 9.290730 9.130264 28 C 8.568603 8.886993 8.872270 9.091967 9.040931 29 C 7.669857 7.946213 7.782717 7.900494 7.881821 30 C 6.363604 6.745894 6.682887 6.777702 6.652473 31 C 9.923249 10.164503 10.064230 10.287781 10.312212 32 H 5.544279 6.168065 6.856855 6.517155 5.702509 33 H 5.512150 6.110989 5.997944 4.916400 3.919915 34 H 1.082051 2.112315 3.396578 3.867133 3.430224 35 H 3.310412 2.180517 1.088826 2.160923 3.326602 36 H 3.477727 4.396291 4.396008 3.718034 2.708873 37 H 5.580127 6.386600 7.207310 7.611500 7.135608 38 H 7.261639 7.903465 8.429204 8.778350 8.433438 39 H 9.228125 9.676652 9.959580 10.308072 10.138944 40 H 8.126512 8.297807 7.947314 7.989930 8.069322 41 H 5.770518 6.111990 5.894059 5.864664 5.761134 42 H 4.309607 5.251493 5.279614 4.283267 2.976394 43 H 4.675733 5.871784 6.293815 5.559831 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093810 4.721014 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451847 6.309451 5.208960 4.270171 2.794366 29 C 6.493205 5.522119 4.950429 3.765462 2.422087 30 C 5.133518 4.137288 3.768417 2.486354 1.400079 31 C 8.830035 7.727390 6.620012 5.705345 4.229554 32 H 6.294361 7.318605 9.048280 9.452937 10.877877 33 H 5.002260 6.455619 8.792032 8.602614 9.778935 34 H 2.952358 3.060894 4.297656 4.659857 5.983222 35 H 4.927918 5.331138 6.761838 6.306771 6.970213 36 H 1.085131 2.130473 4.480402 3.914641 4.954090 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288188 4.840225 2.737291 2.738098 2.162792 39 H 8.220336 6.865029 5.070496 4.653082 3.404440 40 H 6.954329 6.157914 5.889745 4.632839 3.404759 41 H 4.485457 3.744867 4.035458 2.679306 2.147746 42 H 2.758858 4.154227 6.485638 6.219505 7.373707 43 H 3.083525 4.120937 6.096065 6.161582 7.454322 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399188 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453843 1.435188 2.454105 3.720310 32 H 11.911981 13.226831 13.596526 12.710788 11.338622 33 H 11.050346 12.175005 12.169244 11.033966 9.785815 34 H 6.956734 8.214963 8.615692 7.862032 6.537097 35 H 8.152201 8.969696 8.756885 7.676567 6.709723 36 H 6.255723 7.326191 7.328998 6.260293 4.972561 37 H 2.922395 4.252342 5.282172 5.303547 4.304213 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613893 9.736812 9.785101 8.719081 7.450780 43 H 8.520690 9.749978 10.035693 9.154724 7.836423 31 32 33 34 35 31 C 0.000000 32 H 15.003785 0.000000 33 H 13.458014 4.167118 0.000000 34 H 10.001866 5.503549 6.081435 0.000000 35 H 9.858327 7.869100 6.991879 4.191336 0.000000 36 H 8.647194 6.863911 4.862941 3.961905 5.183834 37 H 6.621747 9.745276 9.770399 5.003150 7.565852 38 H 4.582882 11.781529 11.256868 6.902120 8.596851 39 H 2.675765 14.044674 13.147278 9.020517 9.924128 40 H 2.676336 13.172105 11.220154 8.442833 7.762784 41 H 4.595761 10.703338 8.914051 6.099997 5.951026 42 H 11.094128 5.195804 2.573369 4.785754 6.274559 43 H 11.400951 4.810928 3.530590 4.753464 7.328221 36 37 38 39 40 36 H 0.000000 37 H 5.552269 0.000000 38 H 6.591742 2.279547 0.000000 39 H 8.314761 4.705622 2.453690 0.000000 40 H 6.592330 6.321136 4.956646 4.303347 0.000000 41 H 4.196576 4.776436 4.296375 4.955385 2.475203 42 H 2.491536 7.490830 8.824421 10.690715 8.999675 43 H 3.228686 6.971547 8.520703 10.600019 9.613854 41 42 43 41 H 0.000000 42 H 6.659516 0.000000 43 H 7.239278 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259637 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9811126495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9469615482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000007 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3417. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1796 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3417. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1947 1822. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001333 -0.000000248 -0.000000098 2 9 -0.000000217 -0.000001635 0.000000066 3 9 -0.000001258 0.000001129 0.000000203 4 8 0.000001015 0.000000615 -0.000000114 5 1 0.000001170 0.000000775 -0.000000118 6 7 -0.000000179 0.000002106 -0.000000085 7 7 0.000000977 0.000001397 -0.000000081 8 7 0.000000238 0.000001694 -0.000000065 9 7 0.000000039 -0.000000100 0.000000088 10 7 -0.000000892 -0.000001963 0.000000056 11 6 0.000000628 0.000001574 -0.000000080 12 6 -0.000000337 0.000002088 0.000000007 13 6 0.000000286 0.000001673 -0.000000144 14 6 0.000000475 0.000000834 -0.000000021 15 6 -0.000000316 0.000000440 -0.000000125 16 6 0.000000045 -0.000000555 0.000000079 17 6 -0.000000710 -0.000000868 0.000000098 18 6 -0.000001266 -0.000001036 0.000000171 19 6 -0.000001263 -0.000000046 0.000000170 20 6 -0.000001188 0.000000361 -0.000000025 21 6 0.000000038 0.000000536 -0.000000037 22 6 0.000000401 -0.000000002 -0.000000076 23 6 0.000001187 -0.000000668 -0.000000085 24 6 0.000000516 -0.000000618 -0.000000012 25 6 0.000000234 -0.000000883 0.000000001 26 6 0.000000737 -0.000001211 -0.000000062 27 6 0.000000418 -0.000001687 -0.000000038 28 6 -0.000000342 -0.000001459 -0.000000015 29 6 -0.000000783 -0.000000981 -0.000000073 30 6 -0.000000555 -0.000000807 0.000000052 31 6 -0.000000722 -0.000001577 0.000000397 32 1 0.000000955 0.000001426 -0.000000127 33 1 -0.000000781 0.000002376 -0.000000001 34 1 0.000000559 -0.000000651 0.000000006 35 1 -0.000001713 -0.000001294 0.000000093 36 1 -0.000000403 0.000000916 0.000000006 37 1 0.000001664 -0.000001023 -0.000000137 38 1 0.000001319 -0.000001258 -0.000000059 39 1 0.000000795 -0.000001767 0.000000010 40 1 -0.000001458 -0.000000983 0.000000158 41 1 -0.000000937 -0.000000525 0.000000111 42 1 -0.000000329 0.000001883 -0.000000012 43 1 0.000000621 0.000002024 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000076 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 23 61 DE= 3.64D-11 DEPred=-1.03D-11 R=-3.54D+00 Trust test=-3.54D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00166 0.00219 0.00292 0.00833 0.01070 Eigenvalues --- 0.01228 0.01451 0.01511 0.01571 0.01794 Eigenvalues --- 0.01859 0.01885 0.01977 0.02033 0.02091 Eigenvalues --- 0.02103 0.02147 0.02151 0.02159 0.02187 Eigenvalues --- 0.02197 0.02212 0.02227 0.02248 0.02372 Eigenvalues --- 0.02439 0.02496 0.02519 0.02571 0.02637 Eigenvalues --- 0.02769 0.03600 0.04350 0.05278 0.05367 Eigenvalues --- 0.05686 0.05804 0.06603 0.06889 0.07393 Eigenvalues --- 0.07545 0.08294 0.09095 0.10095 0.12380 Eigenvalues --- 0.13089 0.14291 0.15740 0.15877 0.15964 Eigenvalues --- 0.15993 0.16000 0.16006 0.16016 0.16100 Eigenvalues --- 0.16670 0.17555 0.17945 0.20009 0.21170 Eigenvalues --- 0.22005 0.22285 0.22790 0.22916 0.23866 Eigenvalues --- 0.24077 0.24281 0.24493 0.24777 0.24999 Eigenvalues --- 0.25006 0.25341 0.25958 0.26710 0.26927 Eigenvalues --- 0.28685 0.29711 0.30595 0.31100 0.31877 Eigenvalues --- 0.32334 0.33287 0.34335 0.34823 0.34986 Eigenvalues --- 0.35042 0.35176 0.35220 0.35351 0.35404 Eigenvalues --- 0.35424 0.35486 0.35658 0.35682 0.35787 Eigenvalues --- 0.35970 0.35980 0.36537 0.40325 0.40355 Eigenvalues --- 0.42009 0.42556 0.43852 0.45804 0.46445 Eigenvalues --- 0.46654 0.47828 0.48492 0.48853 0.49794 Eigenvalues --- 0.50633 0.50885 0.51849 0.52322 0.53584 Eigenvalues --- 0.54776 0.56728 0.57698 0.58233 0.63241 Eigenvalues --- 0.64845 0.66904 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.12443637D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46335 0.53665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 0.00000 2.56071 R8 2.50055 0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 -0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 0.00000 0.00000 0.00000 0.00001 2.98240 R22 2.77201 0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78937 -0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 0.00000 0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 0.00000 -0.00000 2.64681 R38 2.64577 0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 0.00000 2.04894 R41 2.64531 0.00000 0.00000 0.00000 0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 -0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 -0.00000 0.00000 -0.00000 0.00000 2.21302 A14 2.14412 0.00000 -0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92402 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 -0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 0.00000 0.00000 -0.00000 -0.00000 1.97560 A22 2.00370 0.00000 -0.00000 -0.00000 -0.00000 2.00369 A23 2.00859 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 -0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 0.00000 0.00000 2.07611 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10184 0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00000 0.00001 2.04537 A38 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 -0.00001 -0.00001 2.11429 A41 2.05770 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 0.00000 0.00001 2.11162 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02662 -0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 0.00000 -0.00000 0.00000 0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94730 0.00000 0.00000 -0.00000 0.00000 1.94730 A49 1.99239 -0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 0.00000 0.00000 2.19504 A51 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 -0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 0.00000 0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 0.00000 0.00000 -0.00000 0.00000 2.07714 A61 2.10744 0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 0.00000 -0.00000 0.00000 2.09892 A66 2.09575 0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 -0.00000 0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 -0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 0.00000 -0.00000 0.00638 D2 3.13183 -0.00000 -0.00000 0.00000 0.00000 3.13183 D3 -0.00739 0.00000 0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 -0.00000 0.00000 0.00000 3.12311 D5 -0.84887 0.00000 0.00000 0.00001 0.00002 -0.84886 D6 1.67851 -0.00000 0.00000 0.00001 0.00001 1.67852 D7 2.90044 -0.00000 0.00000 0.00001 0.00001 2.90045 D8 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11767 -0.00000 -0.00000 -0.00001 -0.00001 3.11766 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00001 0.00001 -3.11937 D19 0.02052 0.00000 0.00000 0.00001 0.00001 0.02053 D20 -0.84135 -0.00000 -0.00001 -0.00002 -0.00003 -0.84138 D21 -2.99576 -0.00000 -0.00001 -0.00002 -0.00003 -2.99579 D22 1.21455 -0.00000 -0.00001 -0.00002 -0.00003 1.21452 D23 2.27157 -0.00000 -0.00001 -0.00003 -0.00004 2.27153 D24 0.11717 -0.00000 -0.00001 -0.00003 -0.00004 0.11712 D25 -1.95571 -0.00000 -0.00001 -0.00003 -0.00004 -1.95575 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 0.00000 -0.00000 0.00000 0.00000 1.17823 D31 -1.30601 0.00000 0.00000 0.00001 0.00001 -1.30600 D32 -2.61179 0.00000 0.00000 0.00000 0.00000 -2.61178 D33 -2.99334 -0.00000 -0.00000 0.00000 0.00000 -2.99333 D34 0.80562 -0.00000 0.00000 0.00001 0.00001 0.80562 D35 -0.50016 0.00000 0.00000 0.00000 0.00001 -0.50016 D36 -0.89629 -0.00000 -0.00000 0.00000 0.00000 -0.89629 D37 2.90266 -0.00000 0.00000 0.00001 0.00001 2.90267 D38 1.59688 0.00000 0.00000 0.00001 0.00001 1.59689 D39 -0.03236 -0.00000 0.00000 -0.00001 -0.00000 -0.03236 D40 -2.58343 -0.00000 0.00000 -0.00000 -0.00000 -2.58344 D41 2.44212 -0.00000 -0.00000 -0.00001 -0.00001 2.44211 D42 -0.10895 -0.00000 -0.00000 -0.00001 -0.00001 -0.10896 D43 0.08145 0.00000 -0.00000 0.00000 0.00000 0.08146 D44 2.67880 0.00000 0.00000 0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 -0.00000 0.00000 -0.00000 -2.40038 D46 0.19696 -0.00000 -0.00000 0.00000 -0.00000 0.19696 D47 -2.87261 0.00000 0.00000 0.00001 0.00002 -2.87260 D48 0.28529 0.00000 0.00000 0.00001 0.00001 0.28531 D49 -0.25157 0.00000 0.00000 0.00001 0.00001 -0.25155 D50 2.90634 0.00000 0.00000 0.00001 0.00001 2.90635 D51 2.31318 0.00000 0.00000 0.00001 0.00002 2.31320 D52 -0.81209 0.00000 0.00000 0.00001 0.00002 -0.81208 D53 0.01599 -0.00000 -0.00001 -0.00002 -0.00003 0.01596 D54 3.06220 0.00000 -0.00000 -0.00001 -0.00002 3.06218 D55 -2.55517 -0.00000 -0.00001 -0.00002 -0.00002 -2.55519 D56 0.49104 -0.00000 -0.00000 -0.00001 -0.00002 0.49103 D57 1.16965 -0.00000 -0.00001 -0.00002 -0.00003 1.16962 D58 -2.06733 -0.00000 -0.00001 -0.00002 -0.00002 -2.06735 D59 -0.23755 0.00000 -0.00000 -0.00001 -0.00001 -0.23756 D60 -2.57425 0.00000 -0.00000 -0.00000 -0.00001 -2.57425 D61 2.28078 0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12857 D64 -0.20734 0.00000 -0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02950 -0.00000 -0.00000 0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 -0.00000 -0.00001 -2.85084 D68 0.45756 -0.00000 -0.00000 -0.00001 -0.00001 0.45755 D69 0.48154 -0.00000 -0.00000 -0.00000 -0.00001 0.48154 D70 -2.49325 -0.00000 -0.00000 -0.00001 -0.00001 -2.49326 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00000 0.00001 0.00001 2.71496 D73 2.79692 0.00000 0.00000 0.00001 0.00002 2.79694 D74 -0.24644 0.00000 0.00000 0.00001 0.00001 -0.24643 D75 -0.04918 0.00000 0.00000 -0.00001 -0.00001 -0.04919 D76 3.07540 0.00000 0.00000 -0.00001 -0.00001 3.07539 D77 1.28784 0.00000 0.00000 -0.00001 -0.00001 1.28783 D78 -1.87077 0.00000 0.00000 -0.00001 -0.00000 -1.87077 D79 -2.66726 0.00000 0.00000 -0.00001 -0.00001 -2.66727 D80 0.45732 0.00000 0.00000 -0.00001 -0.00001 0.45731 D81 0.00725 -0.00000 -0.00000 0.00000 0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 0.00000 -0.00000 3.13872 D83 -3.12206 0.00000 0.00000 -0.00000 -0.00000 -3.12206 D84 0.00940 0.00000 0.00000 -0.00000 -0.00000 0.00940 D85 -2.95245 0.00000 0.00001 -0.00001 -0.00000 -2.95246 D86 0.18977 0.00000 0.00001 -0.00001 -0.00000 0.18976 D87 0.19969 0.00000 0.00001 -0.00001 -0.00000 0.19969 D88 -2.94127 0.00000 0.00001 -0.00001 -0.00000 -2.94128 D89 -3.13196 0.00000 0.00000 -0.00000 0.00000 -3.13196 D90 0.02183 0.00000 0.00000 -0.00000 -0.00000 0.02183 D91 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 0.00000 0.00000 -0.00000 -0.00000 -3.12039 D93 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D94 -0.00642 0.00000 -0.00000 0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 0.00000 0.00000 -0.00703 D96 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 -0.00000 0.00000 0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 0.00000 0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 0.00000 0.00000 -0.00158 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.851144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730809 5.239314 7.315612 2 9 0 -1.079503 8.016977 3.887080 3 9 0 3.945424 9.708245 4.073038 4 8 0 3.113674 5.632042 4.849710 5 1 0 3.280775 5.418303 3.910064 6 7 0 5.201790 7.490064 0.926814 7 7 0 4.345835 6.050943 2.432726 8 7 0 4.955711 7.084430 3.061153 9 7 0 2.068324 7.504055 8.474340 10 7 0 -0.544673 9.412639 15.371741 11 6 0 4.517542 6.343121 1.156030 12 6 0 5.454994 7.929711 2.148924 13 6 0 4.961421 7.152156 4.512500 14 6 0 3.563676 6.915111 5.054704 15 6 0 2.451255 8.030366 4.957258 16 6 0 1.093626 7.559639 4.619572 17 6 0 0.155051 8.435490 4.211384 18 6 0 0.398035 9.853905 4.350931 19 6 0 1.687886 10.265467 4.332402 20 6 0 2.694999 9.394190 4.474921 21 6 0 3.121738 7.536342 6.307903 22 6 0 2.340414 6.870446 7.370301 23 6 0 1.069811 5.464133 8.881121 24 6 0 1.347522 6.719539 9.346852 25 6 0 0.942855 7.281667 10.650172 26 6 0 0.410096 6.470425 11.660037 27 6 0 0.023795 7.013315 12.874789 28 6 0 0.172648 8.387157 13.098263 29 6 0 0.710427 9.207538 12.100517 30 6 0 1.091113 8.653322 10.888504 31 6 0 -0.223955 8.954234 14.355600 32 1 0 4.136216 5.705661 0.371707 33 1 0 5.982289 8.833456 2.414692 34 1 0 0.856507 6.508463 4.717744 35 1 0 -0.441695 10.492492 4.620383 36 1 0 3.768358 8.308189 6.712434 37 1 0 0.512350 4.671922 9.358881 38 1 0 0.303132 5.402213 11.508121 39 1 0 -0.386396 6.377947 13.651271 40 1 0 0.826379 10.271017 12.275779 41 1 0 1.507929 9.282454 10.111325 42 1 0 5.362881 8.117185 4.807497 43 1 0 5.603933 6.360715 4.906203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231453 0.000000 3 F 5.948962 5.305173 0.000000 4 O 2.854334 4.919076 4.232076 0.000000 5 H 3.745956 5.075989 4.344183 0.978030 0.000000 6 N 7.611197 6.963868 4.049384 4.816803 4.108804 7 N 5.598185 5.951027 4.028252 2.745088 1.927981 8 N 5.648439 6.162435 2.988143 2.949825 2.510387 9 N 2.566246 5.587026 5.268152 4.211310 5.162656 10 N 9.353913 11.581509 12.161786 11.763909 12.726304 11 C 6.850161 6.448825 4.490023 4.014941 3.157465 12 C 6.913932 6.762282 3.023938 4.249154 3.759789 13 C 4.685429 6.134479 2.785493 2.416325 2.488724 14 C 3.358481 4.912898 2.985130 1.375060 1.905431 15 C 3.724358 3.689405 2.414470 2.490447 2.933870 16 C 3.613660 2.338416 3.612196 2.801641 3.142029 17 C 4.725969 1.343298 4.000746 4.125558 4.354809 18 C 5.644473 2.402619 3.561237 5.044562 5.308401 19 C 5.844963 3.593391 2.339709 4.875357 5.119635 20 C 5.124665 4.060682 1.350445 3.803882 4.058310 21 C 2.868187 4.872558 3.223390 2.398490 3.203282 22 C 1.742183 5.014299 4.636929 2.912895 3.868623 23 C 1.714141 6.006414 7.028464 4.523034 5.440760 24 C 2.542423 6.114157 6.595042 4.952396 5.915180 25 C 3.988906 7.097184 7.626427 6.409296 7.373402 26 C 4.704674 8.064092 8.974663 7.375146 8.331257 27 C 6.079920 9.110626 10.005630 8.709601 9.670485 28 C 6.765785 9.303269 9.870856 9.180355 10.143843 29 C 6.299469 8.490102 8.669276 8.434096 9.383417 30 C 4.982993 7.357747 7.463949 7.048824 7.997412 31 C 8.196534 10.545156 11.121301 10.608425 11.571308 32 H 7.363510 6.701026 5.454992 4.593858 3.651620 33 H 7.417004 7.259715 2.768427 4.940376 4.604083 34 H 3.020605 2.591092 4.493958 2.424939 2.778106 35 H 6.291257 2.659456 4.490149 6.026377 6.333145 36 H 3.732750 5.618646 2.992979 3.325675 4.054930 37 H 2.445716 6.607874 8.067880 5.293519 6.157180 38 H 4.431922 8.174897 9.332131 7.230934 8.160704 39 H 6.776402 9.925031 11.027153 9.501281 10.452759 40 H 7.123152 8.892882 8.793754 9.049769 9.977880 41 H 4.920637 6.858386 6.525611 6.602160 7.518663 42 H 5.269224 6.508572 2.253905 3.352111 3.524843 43 H 4.697220 6.960613 3.827634 2.595293 2.697683 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172145 6.618133 6.149446 0.000000 10 N 15.664420 14.235034 13.683032 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804107 15.399168 12 C 1.323237 2.200124 1.340129 7.187601 14.595821 13 C 3.609586 2.432505 1.452938 4.918335 12.383455 14 C 4.478110 2.869378 2.437351 3.778471 11.382329 15 C 4.909364 3.725696 3.280596 3.576801 10.924638 16 C 5.524339 4.199443 4.191682 3.976476 11.032985 17 C 6.095227 5.139295 5.118078 4.764555 11.224884 18 C 6.355185 5.807508 5.486887 5.031319 11.069855 19 C 5.625692 5.332511 4.734315 4.992572 11.295072 20 C 4.743286 4.251249 3.527683 4.467739 11.368224 21 C 5.769305 4.326872 3.756204 2.409185 9.955713 22 C 7.077424 5.391934 5.045228 1.301689 8.877472 23 C 9.189594 7.256616 7.183147 2.307332 7.766944 24 C 9.292262 7.565847 7.256871 1.377061 6.865310 25 C 10.617233 8.978940 8.586916 2.459752 5.389527 26 C 11.798393 10.040382 9.745790 3.737215 4.831661 27 C 13.030465 11.342084 10.983455 4.876974 3.509228 28 C 13.200046 11.688758 11.194569 5.074852 2.595162 29 C 12.164444 10.800300 10.209805 4.230236 3.509736 30 C 10.839101 9.426865 8.869271 2.846743 4.832367 31 C 14.557294 13.094541 12.565414 6.476634 1.159973 32 H 2.151206 2.100229 3.131406 8.553541 16.144765 33 H 2.151200 3.228109 2.128582 7.335241 14.519704 34 H 5.849459 4.195955 4.458644 4.070837 11.131271 35 H 7.382814 6.887208 6.571002 5.484883 10.805943 36 H 6.016433 4.872837 4.029795 2.577025 9.736819 37 H 10.051494 8.035479 8.076201 3.350290 7.729566 38 H 11.845676 9.956259 9.789158 4.091145 5.632925 39 H 13.941895 12.180176 11.882248 5.839039 3.492052 40 H 12.477056 11.273034 10.588439 4.863070 3.493076 41 H 10.060443 8.800980 8.150057 2.481222 5.648194 42 H 3.934328 3.308063 2.069321 4.967471 12.172947 43 H 4.156042 2.792286 2.085225 5.151637 12.515874 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612487 1.517850 0.000000 15 C 4.643885 4.113311 2.696293 1.578217 0.000000 16 C 5.019885 5.026191 3.890675 2.589576 1.476067 17 C 5.722282 5.709549 4.983854 3.826416 2.448061 18 C 6.285167 5.841592 5.305661 4.376424 2.812230 19 C 5.786284 4.941097 4.521191 3.907069 2.443123 20 C 4.862686 3.895194 3.188228 2.690090 1.466996 21 C 5.469354 4.784969 2.599135 1.466883 1.586773 22 C 6.605689 6.171340 3.887938 2.619228 2.679641 23 C 8.505086 8.404248 6.089244 4.792302 4.887805 24 C 8.790920 8.375322 6.051312 4.834472 4.712221 25 C 10.188129 9.646273 7.337347 6.189695 5.936757 26 C 11.279250 10.864704 8.500976 7.333024 7.178230 27 C 12.568700 12.057441 9.712224 8.584528 8.343515 28 C 12.871407 12.165545 9.908224 8.852391 8.461401 29 C 11.936532 11.098557 8.937200 7.939756 7.445963 30 C 10.573480 9.795271 7.608299 6.570249 6.117004 31 C 14.266336 13.501965 11.270414 10.247479 9.815249 32 H 1.080245 3.137527 4.463125 4.870425 5.410234 33 H 3.151424 1.079549 2.875716 4.061946 4.424681 34 H 5.110413 5.455719 4.160142 2.758199 2.217380 35 H 7.335737 6.888171 6.353199 5.387883 3.813752 36 H 5.941077 4.879920 2.756723 2.175001 2.211920 37 H 9.280152 9.328794 7.030875 5.733099 5.866241 38 H 11.216610 10.978365 8.584909 7.386920 7.378037 39 H 13.423146 12.993606 10.616763 9.475894 9.293471 40 H 12.357259 11.378005 9.332436 8.420144 7.824416 41 H 9.894177 8.989387 6.914594 5.949775 5.387206 42 H 4.146699 2.666767 1.086036 2.177897 2.916767 43 H 3.904401 3.175928 1.092796 2.119448 3.567874 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785160 2.390198 1.354047 0.000000 20 C 2.439447 2.727617 2.345795 1.339295 0.000000 21 C 2.638985 3.742337 4.076689 3.661510 2.644528 22 C 3.097738 4.147762 4.668026 4.602259 3.857233 23 C 4.748948 5.610008 6.343817 6.642715 6.123821 24 C 4.808057 5.544323 5.973693 6.150948 5.718844 25 C 6.038885 6.588622 6.825956 7.026546 6.757699 26 C 7.156937 7.707721 8.054261 8.350408 8.086723 27 C 8.342158 8.780342 8.992506 9.290751 9.130262 28 C 8.568617 8.887029 8.872315 9.091992 9.040930 29 C 7.669873 7.946253 7.782768 7.900522 7.881820 30 C 6.363620 6.745932 6.682935 6.777730 6.652472 31 C 9.923263 10.164540 10.064278 10.287807 10.312210 32 H 5.544272 6.168043 6.856832 6.517150 5.702519 33 H 5.512090 6.110906 5.997852 4.916316 3.919852 34 H 1.082051 2.112315 3.396577 3.867138 3.430225 35 H 3.310413 2.180515 1.088827 2.160923 3.326601 36 H 3.477728 4.396298 4.396022 3.718044 2.708868 37 H 5.580129 6.386614 7.207329 7.611512 7.135604 38 H 7.261644 7.903485 8.429232 8.778367 8.433435 39 H 9.228133 9.676679 9.959616 10.308092 10.138941 40 H 8.126530 8.297850 7.947370 7.989960 8.069322 41 H 5.770536 6.112032 5.894113 5.864695 5.761135 42 H 4.309607 5.251491 5.279615 4.283271 2.976397 43 H 4.675730 5.871778 6.293813 5.559834 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093810 4.721015 3.028238 2.508316 1.400633 27 C 7.279752 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493204 5.522119 4.950430 3.765462 2.422087 30 C 5.133516 4.137288 3.768417 2.486353 1.400079 31 C 8.830034 7.727390 6.620012 5.705345 4.229554 32 H 6.294361 7.318603 9.048276 9.452936 10.877876 33 H 5.002234 6.455596 8.792012 8.602590 9.778910 34 H 2.952357 3.060894 4.297653 4.659859 5.983226 35 H 4.927941 5.331172 6.761874 6.306821 6.970275 36 H 1.085131 2.130473 4.480403 3.914641 4.954088 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288189 4.840225 2.737291 2.738098 2.162792 39 H 8.220336 6.865029 5.070496 4.653082 3.404440 40 H 6.954327 6.157913 5.889746 4.632839 3.404759 41 H 4.485455 3.744866 4.035458 2.679306 2.147746 42 H 2.758861 4.154230 6.485641 6.219506 7.373708 43 H 3.083530 4.120942 6.096072 6.161587 7.454326 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911979 13.226830 13.596526 12.710789 11.338624 33 H 11.050324 12.174982 12.169216 11.033933 9.785783 34 H 6.956735 8.214966 8.615698 7.862041 6.537105 35 H 8.152258 8.969759 8.756958 7.676647 6.709798 36 H 6.255723 7.326190 7.328996 6.260288 4.972556 37 H 2.922395 4.252342 5.282173 5.303548 4.304214 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613896 9.736814 9.785101 8.719079 7.450778 43 H 8.520696 9.749984 10.035695 9.154724 7.836423 31 32 33 34 35 31 C 0.000000 32 H 15.003786 0.000000 33 H 13.457984 4.167118 0.000000 34 H 10.001873 5.503546 6.081388 0.000000 35 H 9.858403 7.869070 6.991784 4.191336 0.000000 36 H 8.647191 6.863913 4.862920 3.961903 5.183859 37 H 6.621748 9.745272 9.770382 5.003147 7.565885 38 H 4.582882 11.781525 11.256851 6.902118 8.596898 39 H 2.675766 14.044672 13.147257 9.020518 9.924187 40 H 2.676336 13.172108 11.220117 8.442844 7.762870 41 H 4.595761 10.703341 8.914015 6.100007 5.951107 42 H 11.094127 5.195806 2.573369 4.785754 6.274567 43 H 11.400953 4.810919 3.530613 4.753462 7.328226 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591745 2.279546 0.000000 39 H 8.314762 4.705622 2.453690 0.000000 40 H 6.592324 6.321137 4.956646 4.303347 0.000000 41 H 4.196569 4.776437 4.296375 4.955385 2.475203 42 H 2.491540 7.490833 8.824426 10.690718 8.999671 43 H 3.228694 6.971555 8.520713 10.600026 9.613852 41 42 43 41 H 0.000000 42 H 6.659511 0.000000 43 H 7.239275 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259635 0.0643841 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9812814470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9471303374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000006 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1157 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1223 324. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001375 -0.000000268 -0.000000088 2 9 -0.000000291 -0.000001639 0.000000064 3 9 -0.000001199 0.000001134 0.000000017 4 8 0.000001148 0.000000619 -0.000000189 5 1 0.000001124 0.000000811 -0.000000062 6 7 0.000000075 0.000001991 -0.000000014 7 7 0.000000628 0.000001432 -0.000000089 8 7 0.000000244 0.000001690 -0.000000134 9 7 0.000000095 -0.000000111 -0.000000028 10 7 -0.000000903 -0.000001913 0.000000158 11 6 0.000000669 0.000001643 -0.000000082 12 6 -0.000000254 0.000002122 -0.000000170 13 6 0.000000204 0.000001720 0.000000023 14 6 0.000000198 0.000000818 0.000000032 15 6 -0.000000111 0.000000223 0.000000218 16 6 -0.000000112 -0.000000439 -0.000000070 17 6 -0.000000435 -0.000001145 0.000000054 18 6 -0.000001203 -0.000000550 0.000000133 19 6 -0.000001695 -0.000000372 0.000000193 20 6 -0.000001055 0.000000476 0.000000040 21 6 0.000000077 0.000000689 -0.000000204 22 6 0.000000326 0.000000104 -0.000000049 23 6 0.000001161 -0.000000737 -0.000000065 24 6 0.000000522 -0.000000612 -0.000000031 25 6 0.000000214 -0.000000893 -0.000000003 26 6 0.000000675 -0.000001248 -0.000000010 27 6 0.000000375 -0.000001549 0.000000014 28 6 -0.000000350 -0.000001406 0.000000050 29 6 -0.000000785 -0.000001036 0.000000063 30 6 -0.000000537 -0.000000741 0.000000098 31 6 -0.000000633 -0.000001752 0.000000078 32 1 0.000000948 0.000001431 -0.000000089 33 1 -0.000000751 0.000002300 0.000000026 34 1 0.000000583 -0.000000616 -0.000000042 35 1 -0.000001649 -0.000001389 0.000000219 36 1 -0.000000399 0.000000837 0.000000054 37 1 0.000001656 -0.000001025 -0.000000118 38 1 0.000001286 -0.000001252 -0.000000085 39 1 0.000000775 -0.000001754 -0.000000034 40 1 -0.000001415 -0.000001024 0.000000157 41 1 -0.000000899 -0.000000535 0.000000113 42 1 -0.000000315 0.000001912 -0.000000006 43 1 0.000000632 0.000002053 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002300 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000042 Search for a local minimum. Step number 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 23 62 DE= -2.73D-12 DEPred=-2.85D-11 R= 9.57D-02 Trust test= 9.57D-02 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00132 0.00194 0.00275 0.00920 0.01060 Eigenvalues --- 0.01205 0.01460 0.01532 0.01577 0.01794 Eigenvalues --- 0.01860 0.01886 0.02003 0.02036 0.02091 Eigenvalues --- 0.02103 0.02151 0.02158 0.02182 0.02193 Eigenvalues --- 0.02204 0.02212 0.02230 0.02248 0.02379 Eigenvalues --- 0.02440 0.02488 0.02536 0.02563 0.02634 Eigenvalues --- 0.02785 0.03592 0.04665 0.05287 0.05351 Eigenvalues --- 0.05679 0.05823 0.06608 0.06873 0.07399 Eigenvalues --- 0.07588 0.08268 0.09108 0.10073 0.12268 Eigenvalues --- 0.13125 0.14573 0.15728 0.15873 0.15964 Eigenvalues --- 0.15994 0.16000 0.16006 0.16019 0.16106 Eigenvalues --- 0.16637 0.17573 0.17977 0.20030 0.21203 Eigenvalues --- 0.21992 0.22246 0.22751 0.22917 0.23853 Eigenvalues --- 0.24087 0.24285 0.24545 0.24783 0.25005 Eigenvalues --- 0.25011 0.25365 0.25957 0.26708 0.27041 Eigenvalues --- 0.28542 0.29919 0.30758 0.30985 0.31905 Eigenvalues --- 0.32281 0.33302 0.34381 0.34822 0.34985 Eigenvalues --- 0.35045 0.35176 0.35228 0.35350 0.35394 Eigenvalues --- 0.35425 0.35483 0.35665 0.35688 0.35787 Eigenvalues --- 0.35970 0.35977 0.36451 0.40368 0.40520 Eigenvalues --- 0.42026 0.42552 0.43641 0.45804 0.46513 Eigenvalues --- 0.46663 0.47841 0.48470 0.48926 0.49806 Eigenvalues --- 0.50805 0.50926 0.51801 0.52380 0.53614 Eigenvalues --- 0.54779 0.56746 0.57740 0.58274 0.63275 Eigenvalues --- 0.64870 0.66833 1.28326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.10643728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74730 0.25270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 0.00000 -0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 0.00000 0.00000 0.00000 0.00000 2.74565 R13 2.45984 0.00000 -0.00000 0.00000 -0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86832 0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 -0.00000 -0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78936 R24 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 -0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 0.00000 0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 0.00000 0.00000 2.04894 R41 2.64531 0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R43 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 0.00000 0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 -0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21302 0.00000 -0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92402 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 -0.00000 0.00000 1.90544 A18 1.96291 0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97560 -0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16536 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02661 A46 2.12818 -0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 0.00000 -0.00000 1.94730 A49 1.99239 -0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 -0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 -0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 0.00000 -0.00000 0.00000 0.00000 2.09892 A66 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13183 -0.00000 -0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 -0.00000 0.00000 -0.00000 0.00000 -0.00739 D4 3.12311 0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84886 -0.00000 -0.00000 -0.00000 -0.00001 -0.84886 D6 1.67852 0.00000 -0.00000 -0.00000 -0.00001 1.67851 D7 2.90045 -0.00000 -0.00000 -0.00000 -0.00000 2.90044 D8 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13287 D12 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00000 0.00000 3.11766 D14 0.00550 -0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11937 -0.00000 -0.00000 -0.00000 -0.00001 -3.11938 D19 0.02053 -0.00000 -0.00000 -0.00000 -0.00001 0.02052 D20 -0.84138 0.00000 0.00001 0.00001 0.00001 -0.84136 D21 -2.99579 0.00000 0.00001 0.00001 0.00001 -2.99577 D22 1.21452 0.00000 0.00001 0.00001 0.00002 1.21454 D23 2.27153 0.00000 0.00001 0.00001 0.00002 2.27155 D24 0.11712 0.00000 0.00001 0.00001 0.00002 0.11714 D25 -1.95575 0.00000 0.00001 0.00001 0.00002 -1.95573 D26 -0.00346 -0.00000 -0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 -0.00000 -0.00000 -0.00000 1.17822 D31 -1.30600 -0.00000 -0.00000 -0.00000 -0.00000 -1.30601 D32 -2.61178 -0.00000 -0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99333 0.00000 -0.00000 -0.00000 -0.00000 -2.99334 D34 0.80562 0.00000 -0.00000 -0.00000 -0.00000 0.80562 D35 -0.50016 0.00000 -0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 0.00000 -0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 0.00000 -0.00000 -0.00000 -0.00001 2.90266 D38 1.59689 -0.00000 -0.00000 -0.00000 -0.00000 1.59688 D39 -0.03236 0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 0.00000 0.00000 0.00000 0.00000 -2.58343 D41 2.44211 0.00000 0.00000 0.00000 0.00001 2.44212 D42 -0.10896 0.00000 0.00000 0.00000 0.00001 -0.10896 D43 0.08146 0.00000 -0.00000 -0.00000 -0.00000 0.08146 D44 2.67880 -0.00000 -0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 0.00000 -0.00000 0.00000 -2.40038 D46 0.19696 0.00000 0.00000 -0.00000 -0.00000 0.19696 D47 -2.87260 -0.00000 -0.00000 -0.00000 -0.00001 -2.87261 D48 0.28531 -0.00000 -0.00000 -0.00000 -0.00001 0.28530 D49 -0.25155 -0.00000 -0.00000 -0.00000 -0.00001 -0.25156 D50 2.90635 -0.00000 -0.00000 -0.00000 -0.00001 2.90635 D51 2.31320 -0.00000 -0.00000 -0.00001 -0.00001 2.31319 D52 -0.81208 0.00000 -0.00000 -0.00000 -0.00001 -0.81209 D53 0.01596 0.00000 0.00001 0.00001 0.00001 0.01598 D54 3.06218 -0.00000 0.00000 0.00001 0.00001 3.06219 D55 -2.55519 0.00000 0.00001 0.00001 0.00001 -2.55518 D56 0.49103 0.00000 0.00000 0.00001 0.00001 0.49104 D57 1.16962 0.00000 0.00001 0.00001 0.00002 1.16963 D58 -2.06735 0.00000 0.00001 0.00001 0.00001 -2.06734 D59 -0.23756 -0.00000 0.00000 0.00000 0.00000 -0.23756 D60 -2.57425 -0.00000 0.00000 0.00000 0.00000 -2.57425 D61 2.28078 -0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12857 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20735 -0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85084 0.00000 0.00000 0.00000 0.00000 -2.85083 D68 0.45755 0.00000 0.00000 0.00000 0.00001 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49326 0.00000 0.00000 0.00000 0.00001 -2.49325 D71 -0.24881 -0.00000 -0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00000 -0.00001 2.71496 D73 2.79694 -0.00000 -0.00000 -0.00001 -0.00001 2.79693 D74 -0.24643 -0.00000 -0.00000 -0.00000 -0.00000 -0.24643 D75 -0.04919 0.00000 0.00000 0.00001 0.00001 -0.04918 D76 3.07539 -0.00000 0.00000 0.00001 0.00001 3.07540 D77 1.28783 -0.00000 0.00000 0.00001 0.00001 1.28784 D78 -1.87077 -0.00000 0.00000 0.00000 0.00001 -1.87077 D79 -2.66727 0.00000 0.00000 0.00001 0.00001 -2.66726 D80 0.45731 -0.00000 0.00000 0.00001 0.00001 0.45732 D81 0.00725 0.00000 -0.00000 0.00000 0.00000 0.00725 D82 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00941 D85 -2.95246 -0.00000 0.00000 0.00001 0.00001 -2.95244 D86 0.18976 -0.00000 0.00000 0.00001 0.00001 0.18978 D87 0.19969 -0.00000 0.00000 0.00001 0.00001 0.19970 D88 -2.94128 -0.00000 0.00000 0.00001 0.00001 -2.94127 D89 -3.13196 -0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 -0.00000 -0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.700523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730818 5.239311 7.315613 2 9 0 -1.079511 8.016994 3.887107 3 9 0 3.945421 9.708240 4.073012 4 8 0 3.113670 5.632042 4.849706 5 1 0 3.280764 5.418306 3.910058 6 7 0 5.201811 7.490051 0.926811 7 7 0 4.345820 6.050948 2.432720 8 7 0 4.955711 7.084426 3.061149 9 7 0 2.068323 7.504056 8.474337 10 7 0 -0.544686 9.412639 15.371734 11 6 0 4.517541 6.343121 1.156025 12 6 0 5.455016 7.929696 2.148921 13 6 0 4.961419 7.152153 4.512497 14 6 0 3.563673 6.915110 5.054700 15 6 0 2.451257 8.030367 4.957258 16 6 0 1.093623 7.559645 4.619579 17 6 0 0.155048 8.435501 4.211403 18 6 0 0.398037 9.853916 4.350957 19 6 0 1.687889 10.265469 4.332416 20 6 0 2.695002 9.394191 4.474918 21 6 0 3.121740 7.536342 6.307901 22 6 0 2.340416 6.870446 7.370300 23 6 0 1.069819 5.464130 8.881122 24 6 0 1.347524 6.719538 9.346850 25 6 0 0.942854 7.281667 10.650169 26 6 0 0.410113 6.470422 11.660041 27 6 0 0.023810 7.013312 12.874792 28 6 0 0.172641 8.387157 13.098258 29 6 0 0.710401 9.207542 12.100505 30 6 0 1.091090 8.653326 10.888493 31 6 0 -0.223965 8.954234 14.355594 32 1 0 4.136208 5.705667 0.371700 33 1 0 5.982325 8.833431 2.414691 34 1 0 0.856503 6.508469 4.717746 35 1 0 -0.441686 10.492504 4.620426 36 1 0 3.768363 8.308185 6.712433 37 1 0 0.512360 4.671918 9.358884 38 1 0 0.303167 5.402207 11.508131 39 1 0 -0.386366 6.377941 13.651280 40 1 0 0.826336 10.271024 12.275760 41 1 0 1.507892 9.282460 10.111308 42 1 0 5.362879 8.117183 4.807493 43 1 0 5.603930 6.360712 4.906201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231456 0.000000 3 F 5.948971 5.305168 0.000000 4 O 2.854332 4.919081 4.232074 0.000000 5 H 3.745955 5.075993 4.344175 0.978030 0.000000 6 N 7.611204 6.963909 4.049378 4.816808 4.108809 7 N 5.598181 5.951033 4.028233 2.745086 1.927980 8 N 5.648438 6.162450 2.988135 2.949826 2.510389 9 N 2.566246 5.587006 5.268167 4.211311 5.162655 10 N 9.353912 11.581473 12.161807 11.763909 12.726303 11 C 6.850164 6.448849 4.490006 4.014943 3.157467 12 C 6.913937 6.762318 3.023942 4.249159 3.759794 13 C 4.685425 6.134484 2.785494 2.416325 2.488726 14 C 3.358480 4.912899 2.985132 1.375060 1.905431 15 C 3.724361 3.689406 2.414472 2.490446 2.933867 16 C 3.613665 2.338416 3.612194 2.801643 3.142028 17 C 4.725971 1.343298 4.000743 4.125562 4.354811 18 C 5.644473 2.402620 3.561236 5.044565 5.308403 19 C 5.844962 3.593389 2.339710 4.875355 5.119631 20 C 5.124669 4.060682 1.350445 3.803882 4.058306 21 C 2.868187 4.872554 3.223402 2.398491 3.203282 22 C 1.742183 5.014290 4.636940 2.912895 3.868622 23 C 1.714141 6.006406 7.028476 4.523034 5.440759 24 C 2.542423 6.114138 6.595057 4.952396 5.915178 25 C 3.988905 7.097159 7.626444 6.409296 7.373400 26 C 4.704673 8.064079 8.974679 7.375145 8.331256 27 C 6.079920 9.110607 10.005648 8.709601 9.670483 28 C 6.765784 9.303236 9.870876 9.180355 10.143842 29 C 6.299468 8.490058 8.669296 8.434097 9.383416 30 C 4.982993 7.357705 7.463968 7.048825 7.997411 31 C 8.196534 10.545122 11.121322 10.608425 11.571307 32 H 7.363512 6.701048 5.454970 4.593859 3.651621 33 H 7.417011 7.259759 2.768447 4.940383 4.604089 34 H 3.020613 2.591093 4.493954 2.424941 2.778103 35 H 6.291252 2.659459 4.490149 6.026377 6.333146 36 H 3.732748 5.618642 2.992999 3.325676 4.054930 37 H 2.445716 6.607868 8.067892 5.293518 6.157179 38 H 4.431922 8.174896 9.332145 7.230932 8.160702 39 H 6.776401 9.925019 11.027170 9.501280 10.452758 40 H 7.123151 8.892829 8.793776 9.049770 9.977879 41 H 4.920636 6.858333 6.525631 6.602162 7.518661 42 H 5.269220 6.508574 2.253911 3.352112 3.524845 43 H 4.697213 6.960618 3.827636 2.595294 2.697690 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172154 6.618130 6.149447 0.000000 10 N 15.664431 14.235031 13.683035 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804110 15.399171 12 C 1.323237 2.200124 1.340129 7.187610 14.595832 13 C 3.609586 2.432506 1.452938 4.918335 12.383458 14 C 4.478116 2.869374 2.437352 3.778471 11.382331 15 C 4.909379 3.725689 3.280598 3.576798 10.924635 16 C 5.524363 4.199441 4.191690 3.976467 11.032973 17 C 6.095264 5.139298 5.118091 4.764537 11.224857 18 C 6.355225 5.807511 5.486900 5.031297 11.069823 19 C 5.625721 5.332506 4.734322 4.992559 11.295055 20 C 4.743301 4.251240 3.527685 4.467739 11.368224 21 C 5.769313 4.326869 3.756205 2.409186 9.955714 22 C 7.077432 5.391930 5.045229 1.301689 8.877472 23 C 9.189602 7.256612 7.183147 2.307332 7.766943 24 C 9.292270 7.565844 7.256872 1.377061 6.865309 25 C 10.617242 8.978937 8.586917 2.459752 5.389527 26 C 11.798400 10.040379 9.745789 3.737214 4.831661 27 C 13.030473 11.342080 10.983455 4.876973 3.509228 28 C 13.200056 11.688755 11.194571 5.074852 2.595162 29 C 12.164456 10.800297 10.209811 4.230238 3.509736 30 C 10.839112 9.426862 8.869276 2.846745 4.832367 31 C 14.557304 13.094538 12.565417 6.476634 1.159973 32 H 2.151206 2.100229 3.131405 8.553541 16.144765 33 H 2.151200 3.228108 2.128582 7.335255 14.519722 34 H 5.849478 4.195951 4.458649 4.070832 11.131262 35 H 7.382857 6.887212 6.571015 5.484851 10.805894 36 H 6.016439 4.872834 4.029795 2.577027 9.736823 37 H 10.051501 8.035476 8.076201 3.350290 7.729564 38 H 11.845681 9.956254 9.789154 4.091143 5.632926 39 H 13.941902 12.180172 11.882246 5.839038 3.492051 40 H 12.477069 11.273032 10.588447 4.863072 3.493076 41 H 10.060456 8.800978 8.150065 2.481225 5.648194 42 H 3.934327 3.308062 2.069320 4.967472 12.172951 43 H 4.156038 2.792293 2.085226 5.151636 12.515875 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054220 3.612494 1.517850 0.000000 15 C 4.643889 4.113327 2.696292 1.578215 0.000000 16 C 5.019895 5.026215 3.890677 2.589576 1.476068 17 C 5.722302 5.709583 4.983859 3.826417 2.448062 18 C 6.285188 5.841628 5.305664 4.376424 2.812231 19 C 5.786294 4.941126 4.521190 3.907066 2.443121 20 C 4.862687 3.895213 3.188227 2.690089 1.466997 21 C 5.469356 4.784978 2.599134 1.466883 1.586772 22 C 6.605691 6.171348 3.887937 2.619228 2.679640 23 C 8.505089 8.404254 6.089241 4.792302 4.887806 24 C 8.790922 8.375330 6.051311 4.834472 4.712220 25 C 10.188131 9.646282 7.337347 6.189695 5.936755 26 C 11.279252 10.864710 8.500973 7.333023 7.178231 27 C 12.568702 12.057448 9.712221 8.584527 8.343515 28 C 12.871409 12.165555 9.908225 8.852392 8.461399 29 C 11.936535 11.098571 8.937206 7.939759 7.445958 30 C 10.573483 9.795285 7.608304 6.570251 6.116999 31 C 14.266338 13.501976 11.270416 10.247481 9.815246 32 H 1.080245 3.137527 4.463126 4.870425 5.410234 33 H 3.151424 1.079549 2.875715 4.061956 4.424704 34 H 5.110420 5.455737 4.160143 2.758200 2.217381 35 H 7.335761 6.888209 6.353199 5.387879 3.813750 36 H 5.941078 4.879927 2.756721 2.175002 2.211920 37 H 9.280155 9.328800 7.030872 5.733098 5.866243 38 H 11.216611 10.978368 8.584901 7.386917 7.378039 39 H 13.423148 12.993611 10.616759 9.475893 9.293472 40 H 12.357262 11.378021 9.332445 8.420148 7.824410 41 H 9.894180 8.989403 6.914604 5.949779 5.387198 42 H 4.146698 2.666766 1.086037 2.177896 2.916764 43 H 3.904403 3.175921 1.092796 2.119448 3.567872 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785156 2.390195 1.354045 0.000000 20 C 2.439447 2.727618 2.345797 1.339294 0.000000 21 C 2.638984 3.742333 4.076682 3.661503 2.644529 22 C 3.097734 4.147753 4.668014 4.602250 3.857234 23 C 4.748947 5.610002 6.343808 6.642710 6.123825 24 C 4.808050 5.544307 5.973675 6.150937 5.718845 25 C 6.038876 6.588602 6.825933 7.026532 6.757700 26 C 7.156934 7.707710 8.054246 8.350400 8.086726 27 C 8.342154 8.780327 8.992488 9.290741 9.130265 28 C 8.568605 8.887004 8.872286 9.091976 9.040930 29 C 7.669855 7.946219 7.782728 7.900500 7.881818 30 C 6.363602 6.745899 6.682897 6.777708 6.652470 31 C 9.923251 10.164514 10.064247 10.287790 10.312211 32 H 5.544279 6.168059 6.856849 6.517156 5.702515 33 H 5.512121 6.110948 5.997899 4.916358 3.919883 34 H 1.082051 2.112315 3.396578 3.867135 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477727 4.396295 4.396015 3.718039 2.708871 37 H 5.580130 6.386609 7.207322 7.611508 7.135608 38 H 7.261647 7.903484 8.429226 8.778364 8.433440 39 H 9.228132 9.676670 9.959603 10.308086 10.138945 40 H 8.126508 8.297809 7.947322 7.989933 8.069318 41 H 5.770512 6.111989 5.894063 5.864666 5.761129 42 H 4.309607 5.251491 5.279614 4.283268 2.976395 43 H 4.675732 5.871781 6.293814 5.559832 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539505 1.475935 0.000000 26 C 6.093809 4.721014 3.028239 2.508316 1.400633 27 C 7.279752 5.973819 4.409478 3.779536 2.421901 28 C 7.451847 6.309451 5.208959 4.270171 2.794365 29 C 6.493206 5.522120 4.950429 3.765462 2.422087 30 C 5.133519 4.137289 3.768416 2.486354 1.400079 31 C 8.830036 7.727390 6.620012 5.705345 4.229554 32 H 6.294362 7.318604 9.048278 9.452937 10.877877 33 H 5.002247 6.455608 8.792021 8.602602 9.778923 34 H 2.952357 3.060893 4.297655 4.659856 5.983220 35 H 4.927928 5.331154 6.761857 6.306792 6.970238 36 H 1.085131 2.130473 4.480402 3.914642 4.954090 37 H 4.931762 3.482783 1.080100 2.211423 2.943387 38 H 6.288186 4.840223 2.737292 2.738098 2.162792 39 H 8.220335 6.865028 5.070496 4.653082 3.404440 40 H 6.954331 6.157915 5.889744 4.632839 3.404759 41 H 4.485459 3.744868 4.035457 2.679306 2.147746 42 H 2.758860 4.154229 6.485639 6.219506 7.373709 43 H 3.083527 4.120939 6.096066 6.161584 7.454325 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911980 13.226831 13.596526 12.710788 11.338623 33 H 11.050333 12.174993 12.169232 11.033954 9.785803 34 H 6.956736 8.214964 8.615690 7.862027 6.537091 35 H 8.152232 8.969728 8.756912 7.676588 6.709742 36 H 6.255721 7.326189 7.328999 6.260295 4.972564 37 H 2.922396 4.252342 5.282171 5.303545 4.304212 38 H 1.084250 2.131070 3.384593 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613892 9.736812 9.785104 8.719086 7.450785 43 H 8.520689 9.749978 10.035696 9.154730 7.836429 31 32 33 34 35 31 C 0.000000 32 H 15.003786 0.000000 33 H 13.458002 4.167118 0.000000 34 H 10.001864 5.503550 6.081412 0.000000 35 H 9.858355 7.869091 6.991832 4.191336 0.000000 36 H 8.647195 6.863913 4.862931 3.961904 5.183846 37 H 6.621746 9.745274 9.770390 5.003150 7.565871 38 H 4.582882 11.781527 11.256856 6.902125 8.596884 39 H 2.675765 14.044673 13.147265 9.020520 9.924162 40 H 2.676336 13.172106 11.220142 8.442826 7.762801 41 H 4.595761 10.703339 8.914040 6.099987 5.951038 42 H 11.094130 5.195805 2.573369 4.785754 6.274562 43 H 11.400954 4.810924 3.530601 4.753463 7.328223 36 37 38 39 40 36 H 0.000000 37 H 5.552269 0.000000 38 H 6.591739 2.279550 0.000000 39 H 8.314759 4.705623 2.453691 0.000000 40 H 6.592335 6.321134 4.956646 4.303347 0.000000 41 H 4.196582 4.776434 4.296375 4.955385 2.475203 42 H 2.491538 7.490831 8.824417 10.690713 8.999682 43 H 3.228689 6.971549 8.520699 10.600017 9.613863 41 42 43 41 H 0.000000 42 H 6.659524 0.000000 43 H 7.239288 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259637 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9811916160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9470405096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2025 751. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 3225 3100. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001301 -0.000000223 -0.000000123 2 9 -0.000000297 -0.000001656 0.000000054 3 9 -0.000001328 0.000001143 0.000000166 4 8 0.000001051 0.000000587 -0.000000134 5 1 0.000001162 0.000000783 -0.000000098 6 7 -0.000000101 0.000002082 -0.000000192 7 7 0.000000991 0.000001487 0.000000005 8 7 0.000000186 0.000001674 -0.000000066 9 7 0.000000162 -0.000000124 -0.000000025 10 7 -0.000000911 -0.000001883 0.000000244 11 6 0.000000626 0.000001605 -0.000000083 12 6 -0.000000358 0.000002000 0.000000079 13 6 0.000000321 0.000001708 -0.000000235 14 6 0.000000399 0.000000852 -0.000000007 15 6 -0.000000477 0.000000377 -0.000000153 16 6 0.000000071 -0.000000469 0.000000064 17 6 -0.000000487 -0.000000993 0.000000126 18 6 -0.000001536 -0.000001115 0.000000109 19 6 -0.000001294 0.000000268 0.000000097 20 6 -0.000000871 0.000000100 0.000000159 21 6 0.000000003 0.000000571 0.000000038 22 6 0.000000374 0.000000046 -0.000000006 23 6 0.000001183 -0.000000763 -0.000000128 24 6 0.000000537 -0.000000568 -0.000000049 25 6 0.000000217 -0.000000871 -0.000000001 26 6 0.000000632 -0.000001251 0.000000019 27 6 0.000000362 -0.000001344 0.000000034 28 6 -0.000000388 -0.000001350 0.000000201 29 6 -0.000000829 -0.000001148 0.000000256 30 6 -0.000000508 -0.000000732 0.000000102 31 6 -0.000000544 -0.000001893 -0.000000286 32 1 0.000000967 0.000001420 -0.000000126 33 1 -0.000000783 0.000002385 0.000000001 34 1 0.000000581 -0.000000571 -0.000000016 35 1 -0.000001682 -0.000001308 0.000000126 36 1 -0.000000410 0.000000902 0.000000008 37 1 0.000001648 -0.000001035 -0.000000125 38 1 0.000001233 -0.000001264 -0.000000115 39 1 0.000000737 -0.000001751 -0.000000079 40 1 -0.000001358 -0.000001051 0.000000153 41 1 -0.000000847 -0.000000534 0.000000104 42 1 -0.000000342 0.000001868 -0.000000006 43 1 0.000000608 0.000002037 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000094 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 23 63 DE= -2.27D-11 DEPred=-8.70D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00030 0.00176 0.00342 0.00905 0.01071 Eigenvalues --- 0.01247 0.01477 0.01529 0.01594 0.01798 Eigenvalues --- 0.01860 0.01886 0.01995 0.02050 0.02092 Eigenvalues --- 0.02103 0.02151 0.02157 0.02183 0.02193 Eigenvalues --- 0.02199 0.02212 0.02225 0.02260 0.02376 Eigenvalues --- 0.02439 0.02510 0.02529 0.02598 0.02658 Eigenvalues --- 0.02813 0.03639 0.04991 0.05341 0.05391 Eigenvalues --- 0.05823 0.05991 0.06631 0.06983 0.07519 Eigenvalues --- 0.07612 0.08391 0.09180 0.10237 0.12411 Eigenvalues --- 0.13117 0.14881 0.15782 0.15913 0.15967 Eigenvalues --- 0.16000 0.16004 0.16012 0.16022 0.16103 Eigenvalues --- 0.16777 0.17592 0.17966 0.20205 0.21256 Eigenvalues --- 0.22016 0.22740 0.22824 0.22934 0.23879 Eigenvalues --- 0.24080 0.24337 0.24547 0.24812 0.25006 Eigenvalues --- 0.25017 0.25423 0.25978 0.26841 0.26952 Eigenvalues --- 0.28677 0.29993 0.30710 0.31402 0.32055 Eigenvalues --- 0.32674 0.33285 0.34415 0.34884 0.34986 Eigenvalues --- 0.35078 0.35191 0.35254 0.35361 0.35420 Eigenvalues --- 0.35453 0.35487 0.35663 0.35703 0.35785 Eigenvalues --- 0.35975 0.35986 0.36646 0.40344 0.41266 Eigenvalues --- 0.42164 0.42561 0.44064 0.45809 0.46493 Eigenvalues --- 0.46703 0.47847 0.48577 0.48982 0.49839 Eigenvalues --- 0.50717 0.50974 0.52309 0.52888 0.53647 Eigenvalues --- 0.54972 0.56783 0.57791 0.58342 0.63384 Eigenvalues --- 0.65052 0.68063 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.21112517D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.04065 1.04065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 0.00000 0.00000 3.29225 R2 3.23926 0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 0.00000 0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 -0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74565 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45984 -0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 -0.00000 0.00000 -0.00001 -0.00000 2.98239 R22 2.77201 0.00000 -0.00000 0.00000 0.00000 2.77201 R23 2.78936 -0.00000 -0.00000 0.00000 0.00000 2.78937 R24 2.77222 -0.00000 -0.00000 0.00000 0.00000 2.77222 R25 2.99856 0.00000 0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 0.00000 0.00000 2.73222 R29 2.55878 0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 0.00000 0.00000 2.79179 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 0.00000 -0.00000 0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 0.00000 -0.00000 2.61819 R40 2.04894 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R41 2.64531 -0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 -0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 0.00000 0.00000 2.09525 A7 2.27719 0.00000 0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 0.00000 0.00000 -0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 0.00000 0.00000 1.92403 A16 1.89041 0.00000 0.00000 -0.00000 0.00000 1.89041 A17 1.90544 0.00000 -0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 0.00000 -0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97560 0.00000 -0.00000 0.00000 0.00000 1.97560 A22 2.00370 -0.00000 -0.00000 0.00000 0.00000 2.00370 A23 2.00859 -0.00000 -0.00000 0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 0.00000 -0.00000 0.00000 0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 0.00000 0.00000 2.16536 A28 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09765 0.00000 -0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 -0.00000 0.00000 0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04536 0.00000 0.00000 -0.00001 -0.00000 2.04536 A38 2.05969 -0.00000 -0.00000 0.00000 0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 0.00000 0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 0.00001 0.00000 2.11430 A41 2.05770 -0.00000 -0.00000 0.00000 0.00000 2.05771 A42 2.10985 -0.00000 -0.00000 0.00000 0.00000 2.10985 A43 2.11162 0.00000 0.00000 -0.00001 -0.00000 2.11161 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02661 -0.00000 -0.00000 0.00000 0.00000 2.02662 A46 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 -0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 0.00000 0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 0.00000 -0.00000 0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 -0.00000 0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 -0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 -0.00000 0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13183 0.00000 0.00000 -0.00000 0.00000 3.13183 D3 -0.00739 -0.00000 -0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84886 0.00000 0.00001 -0.00001 -0.00001 -0.84887 D6 1.67851 -0.00000 0.00001 -0.00001 -0.00000 1.67851 D7 2.90044 -0.00000 0.00000 -0.00001 -0.00000 2.90044 D8 -0.00790 0.00000 -0.00000 0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 0.00001 0.00000 3.11766 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 -0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 0.00000 0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11938 0.00000 0.00001 -0.00001 -0.00000 -3.11938 D19 0.02052 -0.00000 0.00001 -0.00001 -0.00000 0.02052 D20 -0.84136 -0.00000 -0.00002 0.00002 0.00001 -0.84136 D21 -2.99577 -0.00000 -0.00002 0.00002 0.00001 -2.99576 D22 1.21454 -0.00000 -0.00002 0.00003 0.00001 1.21455 D23 2.27155 -0.00000 -0.00002 0.00003 0.00001 2.27156 D24 0.11714 -0.00000 -0.00002 0.00003 0.00001 0.11716 D25 -1.95573 -0.00000 -0.00002 0.00003 0.00001 -1.95572 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 0.00000 -0.00000 -3.12992 D28 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D30 1.17822 -0.00000 0.00000 -0.00000 -0.00000 1.17822 D31 -1.30601 0.00000 0.00000 -0.00001 -0.00000 -1.30601 D32 -2.61179 0.00000 0.00000 -0.00001 -0.00000 -2.61179 D33 -2.99334 -0.00000 0.00000 -0.00000 -0.00000 -2.99334 D34 0.80562 -0.00000 0.00001 -0.00001 -0.00000 0.80561 D35 -0.50016 -0.00000 0.00000 -0.00001 -0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00000 -0.00000 -0.89629 D37 2.90266 -0.00000 0.00001 -0.00001 -0.00000 2.90266 D38 1.59688 -0.00000 0.00000 -0.00001 -0.00000 1.59688 D39 -0.03236 0.00000 -0.00000 0.00000 0.00000 -0.03236 D40 -2.58343 0.00000 -0.00000 0.00000 -0.00000 -2.58343 D41 2.44212 0.00000 -0.00001 0.00001 0.00000 2.44212 D42 -0.10896 0.00000 -0.00001 0.00001 0.00000 -0.10895 D43 0.08146 -0.00000 0.00000 -0.00000 -0.00000 0.08145 D44 2.67880 -0.00000 0.00000 -0.00001 -0.00000 2.67880 D45 -2.40038 -0.00000 -0.00000 0.00000 0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 -0.00000 -0.00000 0.19696 D47 -2.87261 0.00000 0.00001 -0.00002 -0.00001 -2.87261 D48 0.28530 0.00000 0.00001 -0.00002 -0.00001 0.28529 D49 -0.25156 0.00000 0.00001 -0.00002 -0.00001 -0.25157 D50 2.90635 -0.00000 0.00001 -0.00001 -0.00001 2.90634 D51 2.31319 0.00000 0.00001 -0.00002 -0.00001 2.31318 D52 -0.81209 0.00000 0.00001 -0.00002 -0.00001 -0.81210 D53 0.01598 -0.00000 -0.00002 0.00003 0.00001 0.01599 D54 3.06219 -0.00000 -0.00001 0.00002 0.00001 3.06220 D55 -2.55518 -0.00000 -0.00001 0.00003 0.00001 -2.55517 D56 0.49104 -0.00000 -0.00001 0.00002 0.00001 0.49104 D57 1.16963 -0.00000 -0.00002 0.00003 0.00002 1.16965 D58 -2.06734 -0.00000 -0.00001 0.00002 0.00001 -2.06732 D59 -0.23756 -0.00000 -0.00001 0.00001 0.00000 -0.23755 D60 -2.57425 -0.00000 -0.00000 0.00001 0.00000 -2.57425 D61 2.28078 -0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 -0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 -0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 -0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 0.00001 0.00000 -2.85083 D68 0.45756 -0.00000 -0.00001 0.00001 0.00001 0.45757 D69 0.48154 -0.00000 -0.00000 0.00001 0.00000 0.48154 D70 -2.49325 -0.00000 -0.00001 0.00001 0.00001 -2.49325 D71 -0.24881 0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 0.00000 0.00001 -0.00001 -0.00000 2.71495 D73 2.79693 0.00000 0.00001 -0.00002 -0.00001 2.79692 D74 -0.24643 0.00000 0.00000 -0.00001 -0.00000 -0.24644 D75 -0.04918 -0.00000 -0.00001 -0.00000 -0.00002 -0.04919 D76 3.07540 -0.00000 -0.00001 -0.00001 -0.00002 3.07538 D77 1.28784 -0.00000 -0.00001 -0.00001 -0.00002 1.28783 D78 -1.87077 -0.00000 -0.00001 -0.00001 -0.00002 -1.87078 D79 -2.66726 -0.00000 -0.00001 -0.00000 -0.00001 -2.66727 D80 0.45732 -0.00000 -0.00001 -0.00001 -0.00001 0.45730 D81 0.00725 0.00000 -0.00000 0.00000 0.00000 0.00725 D82 3.13872 0.00000 -0.00000 0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00941 -0.00000 -0.00000 0.00000 -0.00000 0.00941 D85 -2.95244 -0.00000 -0.00001 -0.00001 -0.00002 -2.95247 D86 0.18978 -0.00000 -0.00001 -0.00001 -0.00003 0.18975 D87 0.19970 -0.00000 -0.00001 -0.00001 -0.00003 0.19968 D88 -2.94127 -0.00000 -0.00001 -0.00001 -0.00003 -2.94129 D89 -3.13196 -0.00000 0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13396 D94 -0.00642 -0.00000 -0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 -0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 -0.00000 0.00000 0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 -0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 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=-2.865512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730799 5.239322 7.315605 2 9 0 -1.079521 8.016968 3.887094 3 9 0 3.945396 9.708244 4.072987 4 8 0 3.113677 5.632044 4.849710 5 1 0 3.280774 5.418308 3.910063 6 7 0 5.201840 7.490043 0.926817 7 7 0 4.345834 6.050952 2.432729 8 7 0 4.955720 7.084433 3.061156 9 7 0 2.068314 7.504062 8.474335 10 7 0 -0.544648 9.412631 15.371753 11 6 0 4.517567 6.343115 1.156034 12 6 0 5.455034 7.929695 2.148927 13 6 0 4.961417 7.152170 4.512503 14 6 0 3.563669 6.915118 5.054700 15 6 0 2.451246 8.030365 4.957248 16 6 0 1.093616 7.559634 4.619564 17 6 0 0.155034 8.435482 4.211391 18 6 0 0.398013 9.853900 4.350949 19 6 0 1.687863 10.265459 4.332406 20 6 0 2.694983 9.394190 4.474904 21 6 0 3.121726 7.536352 6.307897 22 6 0 2.340402 6.870455 7.370295 23 6 0 1.069801 5.464139 8.881114 24 6 0 1.347514 6.719544 9.346847 25 6 0 0.942851 7.281670 10.650169 26 6 0 0.410082 6.470429 11.660030 27 6 0 0.023789 7.013315 12.874785 28 6 0 0.172658 8.387154 13.098268 29 6 0 0.710447 9.207535 12.100527 30 6 0 1.091125 8.653322 10.888510 31 6 0 -0.223937 8.954228 14.355609 32 1 0 4.136240 5.705655 0.371710 33 1 0 5.982343 8.833432 2.414695 34 1 0 0.856505 6.508455 4.717729 35 1 0 -0.441714 10.492480 4.620424 36 1 0 3.768342 8.308201 6.712429 37 1 0 0.512342 4.671928 9.358875 38 1 0 0.303105 5.402219 11.508107 39 1 0 -0.386410 6.377947 13.651263 40 1 0 0.826412 10.271011 12.275795 41 1 0 1.507949 9.282453 10.111335 42 1 0 5.362866 8.117205 4.807496 43 1 0 5.603932 6.360737 4.906217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231434 0.000000 3 F 5.948973 5.305164 0.000000 4 O 2.854334 4.919085 4.232075 0.000000 5 H 3.745955 5.075996 4.344171 0.978030 0.000000 6 N 7.611208 6.963935 4.049377 4.816812 4.108812 7 N 5.598181 5.951039 4.028224 2.745085 1.927980 8 N 5.648441 6.162461 2.988133 2.949827 2.510390 9 N 2.566246 5.587014 5.268180 4.211311 5.162655 10 N 9.353913 11.581510 12.161825 11.763909 12.726304 11 C 6.850164 6.448865 4.489999 4.014944 3.157468 12 C 6.913942 6.762340 3.023946 4.249162 3.759797 13 C 4.685430 6.134488 2.785496 2.416326 2.488729 14 C 3.358482 4.912901 2.985135 1.375061 1.905430 15 C 3.724354 3.689407 2.414473 2.490446 2.933864 16 C 3.613652 2.338416 3.612191 2.801645 3.142027 17 C 4.725951 1.343298 4.000740 4.125565 4.354813 18 C 5.644451 2.402621 3.561236 5.044567 5.308406 19 C 5.844945 3.593387 2.339710 4.875355 5.119631 20 C 5.124662 4.060682 1.350445 3.803882 4.058305 21 C 2.868188 4.872551 3.223410 2.398491 3.203282 22 C 1.742183 5.014286 4.636949 2.912896 3.868622 23 C 1.714141 6.006394 7.028482 4.523034 5.440758 24 C 2.542423 6.114141 6.595068 4.952397 5.915179 25 C 3.988906 7.097172 7.626459 6.409296 7.373401 26 C 4.704673 8.064071 8.974693 7.375146 8.331256 27 C 6.079920 9.110610 10.005663 8.709601 9.670483 28 C 6.765785 9.303264 9.870893 9.180356 10.143843 29 C 6.299470 8.490107 8.669314 8.434097 9.383418 30 C 4.982994 7.357750 7.463986 7.048825 7.997413 31 C 8.196535 10.545155 11.121340 10.608425 11.571308 32 H 7.363510 6.701063 5.454960 4.593858 3.651620 33 H 7.417019 7.259786 2.768461 4.940386 4.604092 34 H 3.020604 2.591093 4.493950 2.424941 2.778098 35 H 6.291223 2.659461 4.490150 6.026376 6.333148 36 H 3.732750 5.618640 2.993013 3.325676 4.054930 37 H 2.445716 6.607852 8.067897 5.293518 6.157179 38 H 4.431921 8.174865 9.332157 7.230933 8.160702 39 H 6.776401 9.925009 11.027184 9.501280 10.452757 40 H 7.123153 8.892897 8.793795 9.049770 9.977881 41 H 4.920638 6.858399 6.525649 6.602162 7.518664 42 H 5.269225 6.508574 2.253915 3.352112 3.524846 43 H 4.697221 6.960622 3.827639 2.595295 2.697695 6 7 8 9 10 6 N 0.000000 7 N 2.252000 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172161 6.618129 6.149447 0.000000 10 N 15.664439 14.235028 13.683031 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804112 15.399176 12 C 1.323236 2.200124 1.340129 7.187616 14.595835 13 C 3.609586 2.432506 1.452938 4.918331 12.383446 14 C 4.478120 2.869372 2.437353 3.778471 11.382329 15 C 4.909388 3.725685 3.280600 3.576805 10.924649 16 C 5.524377 4.199439 4.191694 3.976479 11.032999 17 C 6.095288 5.139302 5.118101 4.764544 11.224885 18 C 6.355254 5.807518 5.486912 5.031298 11.069844 19 C 5.625745 5.332509 4.734331 4.992559 11.295070 20 C 4.743315 4.251238 3.527689 4.467745 11.368239 21 C 5.769319 4.326867 3.756206 2.409185 9.955712 22 C 7.077438 5.391929 5.045230 1.301689 8.877472 23 C 9.189607 7.256611 7.183149 2.307332 7.766944 24 C 9.292277 7.565842 7.256873 1.377061 6.865310 25 C 10.617250 8.978936 8.586917 2.459752 5.389527 26 C 11.798408 10.040378 9.745792 3.737216 4.831661 27 C 13.030481 11.342079 10.983456 4.876974 3.509228 28 C 13.200065 11.688754 11.194569 5.074852 2.595162 29 C 12.164465 10.800295 10.209805 4.230236 3.509736 30 C 10.839121 9.426860 8.869271 2.846742 4.832367 31 C 14.557313 13.094536 12.565414 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553544 16.144772 33 H 2.151200 3.228108 2.128582 7.335262 14.519725 34 H 5.849484 4.195944 4.458648 4.070849 11.131294 35 H 7.382890 6.887220 6.571026 5.484844 10.805912 36 H 6.016445 4.872833 4.029797 2.577023 9.736813 37 H 10.051506 8.035475 8.076203 3.350290 7.729567 38 H 11.845688 9.956254 9.789160 4.091147 5.632925 39 H 13.941909 12.180171 11.882249 5.839040 3.492052 40 H 12.477078 11.273029 10.588439 4.863068 3.493075 41 H 10.060465 8.800976 8.150058 2.481221 5.648194 42 H 3.934328 3.308062 2.069321 4.967466 12.172936 43 H 4.156036 2.792297 2.085225 5.151626 12.515851 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054221 3.612498 1.517850 0.000000 15 C 4.643891 4.113337 2.696290 1.578213 0.000000 16 C 5.019901 5.026228 3.890678 2.589577 1.476069 17 C 5.722316 5.709604 4.983861 3.826418 2.448063 18 C 6.285206 5.841654 5.305666 4.376423 2.812231 19 C 5.786307 4.941149 4.521190 3.907064 2.443119 20 C 4.862691 3.895227 3.188227 2.690089 1.466997 21 C 5.469358 4.784984 2.599133 1.466884 1.586772 22 C 6.605693 6.171354 3.887937 2.619228 2.679641 23 C 8.505090 8.404260 6.089243 4.792303 4.887805 24 C 8.790925 8.375336 6.051309 4.834472 4.712225 25 C 10.188135 9.646287 7.337342 6.189695 5.936763 26 C 11.279254 10.864717 8.500974 7.333025 7.178234 27 C 12.568705 12.057455 9.712219 8.584529 8.343521 28 C 12.871414 12.165559 9.908216 8.852392 8.461411 29 C 11.936540 11.098573 8.937190 7.939757 7.445976 30 C 10.573488 9.795287 7.608290 6.570249 6.117016 31 C 14.266343 13.501980 11.270405 10.247480 9.815260 32 H 1.080245 3.137526 4.463125 4.870424 5.410234 33 H 3.151424 1.079549 2.875714 4.061961 4.424718 34 H 5.110419 5.455743 4.160142 2.758199 2.217381 35 H 7.335782 6.888236 6.353199 5.387876 3.813749 36 H 5.941080 4.879933 2.756720 2.175003 2.211921 37 H 9.280156 9.328805 7.030874 5.733099 5.866240 38 H 11.216613 10.978377 8.584909 7.386922 7.378037 39 H 13.423150 12.993619 10.616760 9.475895 9.293475 40 H 12.357269 11.378021 9.332424 8.420144 7.824431 41 H 9.894187 8.989404 6.914583 5.949775 5.387221 42 H 4.146698 2.666767 1.086037 2.177896 2.916761 43 H 3.904404 3.175917 1.092796 2.119448 3.567869 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445830 0.000000 19 C 2.785154 2.390193 1.354045 0.000000 20 C 2.439447 2.727618 2.345798 1.339293 0.000000 21 C 2.638984 3.742330 4.076676 3.661496 2.644529 22 C 3.097735 4.147749 4.668005 4.602243 3.857234 23 C 4.748944 5.609991 6.343792 6.642697 6.123822 24 C 4.808058 5.544309 5.973670 6.150933 5.718849 25 C 6.038890 6.588612 6.825936 7.026534 6.757708 26 C 7.156937 7.707705 8.054234 8.350393 8.086729 27 C 8.342162 8.780329 8.992483 9.290739 9.130271 28 C 8.568627 8.887026 8.872301 9.091987 9.040943 29 C 7.669889 7.946258 7.782761 7.900523 7.881837 30 C 6.363634 6.745935 6.682926 6.777728 6.652488 31 C 9.923276 10.164540 10.064266 10.287804 10.312225 32 H 5.544282 6.168071 6.856866 6.517167 5.702518 33 H 5.512137 6.110974 5.997930 4.916388 3.919903 34 H 1.082051 2.112315 3.396578 3.867132 3.430223 35 H 3.310412 2.180517 1.088826 2.160923 3.326602 36 H 3.477729 4.396292 4.396009 3.718033 2.708873 37 H 5.580124 6.386595 7.207304 7.611494 7.135605 38 H 7.261637 7.903460 8.429199 8.778346 8.433437 39 H 9.228133 9.676663 9.959589 10.308078 10.138948 40 H 8.126552 8.297863 7.947371 7.989967 8.069342 41 H 5.770557 6.112043 5.894112 5.864699 5.761154 42 H 4.309606 5.251491 5.279612 4.283265 2.976392 43 H 4.675733 5.871784 6.293815 5.559830 4.224909 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028237 2.508316 1.400633 27 C 7.279753 5.973820 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270172 2.794366 29 C 6.493203 5.522119 4.950431 3.765462 2.422087 30 C 5.133516 4.137288 3.768419 2.486354 1.400079 31 C 8.830034 7.727390 6.620013 5.705345 4.229554 32 H 6.294362 7.318605 9.048278 9.452939 10.877880 33 H 5.002255 6.455616 8.792029 8.602609 9.778930 34 H 2.952360 3.060899 4.297659 4.659870 5.983241 35 H 4.927917 5.331138 6.761832 6.306779 6.970233 36 H 1.085131 2.130472 4.480402 3.914639 4.954086 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288191 4.840226 2.737289 2.738098 2.162792 39 H 8.220338 6.865030 5.070495 4.653083 3.404440 40 H 6.954326 6.157913 5.889747 4.632840 3.404759 41 H 4.485453 3.744865 4.035460 2.679306 2.147746 42 H 2.758859 4.154228 6.485640 6.219503 7.373702 43 H 3.083524 4.120937 6.096067 6.161577 7.454313 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911981 13.226833 13.596532 12.710797 11.338631 33 H 11.050343 12.175002 12.169237 11.033955 9.785805 34 H 6.956744 8.214979 8.615718 7.862066 6.537128 35 H 8.152209 8.969713 8.756923 7.676620 6.709769 36 H 6.255723 7.326189 7.328992 6.260282 4.972550 37 H 2.922393 4.252341 5.282173 5.303550 4.304216 38 H 1.084250 2.131070 3.384592 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613894 9.736810 9.785092 8.719067 7.450767 43 H 8.520687 9.749971 10.035676 9.154701 7.836402 31 32 33 34 35 31 C 0.000000 32 H 15.003792 0.000000 33 H 13.458005 4.167118 0.000000 34 H 10.001895 5.503546 6.081422 0.000000 35 H 9.858371 7.869112 6.991865 4.191336 0.000000 36 H 8.647187 6.863913 4.862939 3.961907 5.183834 37 H 6.621749 9.745273 9.770397 5.003151 7.565842 38 H 4.582882 11.781525 11.256869 6.902120 8.596843 39 H 2.675765 14.044674 13.147276 9.020527 9.924137 40 H 2.676336 13.172118 11.220140 8.442874 7.762854 41 H 4.595761 10.703349 8.914039 6.100036 5.951088 42 H 11.094117 5.195804 2.573369 4.785752 6.274558 43 H 11.400932 4.810926 3.530594 4.753463 7.328220 36 37 38 39 40 36 H 0.000000 37 H 5.552269 0.000000 38 H 6.591747 2.279541 0.000000 39 H 8.314762 4.705620 2.453690 0.000000 40 H 6.592316 6.321140 4.956646 4.303347 0.000000 41 H 4.196559 4.776440 4.296375 4.955385 2.475203 42 H 2.491537 7.490832 8.824428 10.690716 8.999655 43 H 3.228685 6.971552 8.520709 10.600015 9.613825 41 42 43 41 H 0.000000 42 H 6.659497 0.000000 43 H 7.239251 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259630 0.0643840 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9806148582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9464637694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2025 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3337 2661. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001285 -0.000000144 -0.000000118 2 9 -0.000000300 -0.000001688 0.000000033 3 9 -0.000001291 0.000001112 0.000000186 4 8 0.000000964 0.000000671 0.000000031 5 1 0.000001207 0.000000716 -0.000000275 6 7 -0.000000177 0.000001852 0.000000065 7 7 0.000000865 0.000001512 -0.000000233 8 7 0.000000175 0.000001863 0.000000062 9 7 0.000000046 -0.000000204 -0.000000029 10 7 -0.000000889 -0.000002003 0.000000073 11 6 0.000000553 0.000001493 -0.000000277 12 6 -0.000000193 0.000002138 0.000000157 13 6 0.000000232 0.000001580 -0.000000007 14 6 0.000000578 0.000000927 -0.000000146 15 6 -0.000000383 0.000000345 -0.000000021 16 6 0.000000084 -0.000000587 0.000000080 17 6 -0.000000610 -0.000000691 0.000000108 18 6 -0.000001274 -0.000001181 0.000000231 19 6 -0.000001336 -0.000000104 0.000000146 20 6 -0.000001091 0.000000545 -0.000000095 21 6 -0.000000069 0.000000425 0.000000083 22 6 0.000000545 0.000000057 -0.000000108 23 6 0.000001239 -0.000000688 -0.000000037 24 6 0.000000463 -0.000000582 -0.000000034 25 6 0.000000267 -0.000000864 0.000000026 26 6 0.000000661 -0.000001150 -0.000000023 27 6 0.000000470 -0.000001444 -0.000000064 28 6 -0.000000372 -0.000001470 0.000000074 29 6 -0.000000865 -0.000001154 0.000000117 30 6 -0.000000520 -0.000000815 0.000000086 31 6 -0.000000642 -0.000001588 0.000000142 32 1 0.000000960 0.000001426 -0.000000173 33 1 -0.000000759 0.000002424 -0.000000022 34 1 0.000000533 -0.000000661 -0.000000009 35 1 -0.000001680 -0.000001252 0.000000115 36 1 -0.000000416 0.000000991 -0.000000042 37 1 0.000001649 -0.000001084 -0.000000112 38 1 0.000001278 -0.000001314 -0.000000088 39 1 0.000000766 -0.000001781 -0.000000012 40 1 -0.000001422 -0.000000991 0.000000150 41 1 -0.000000909 -0.000000510 0.000000083 42 1 -0.000000327 0.000001891 -0.000000057 43 1 0.000000705 0.000001982 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000051 Search for a local minimum. Step number 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= -1.86D-11 DEPred=-2.87D-11 R= 6.51D-01 Trust test= 6.51D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00160 0.00182 0.00234 0.00669 0.01068 Eigenvalues --- 0.01222 0.01340 0.01505 0.01562 0.01794 Eigenvalues --- 0.01860 0.01886 0.01917 0.02025 0.02091 Eigenvalues --- 0.02102 0.02107 0.02151 0.02158 0.02187 Eigenvalues --- 0.02197 0.02212 0.02224 0.02254 0.02367 Eigenvalues --- 0.02440 0.02496 0.02508 0.02581 0.02638 Eigenvalues --- 0.02727 0.03550 0.04141 0.05334 0.05386 Eigenvalues --- 0.05760 0.05829 0.06567 0.06792 0.07404 Eigenvalues --- 0.07572 0.08323 0.09105 0.10130 0.12328 Eigenvalues --- 0.13227 0.14450 0.15722 0.15876 0.15961 Eigenvalues --- 0.15992 0.16000 0.16007 0.16013 0.16073 Eigenvalues --- 0.16618 0.17475 0.17960 0.20154 0.21325 Eigenvalues --- 0.21994 0.22286 0.22757 0.22923 0.23851 Eigenvalues --- 0.24073 0.24275 0.24323 0.24786 0.24963 Eigenvalues --- 0.25008 0.25360 0.25966 0.26393 0.26976 Eigenvalues --- 0.28739 0.29563 0.30447 0.31146 0.32133 Eigenvalues --- 0.32317 0.33260 0.34266 0.34823 0.34984 Eigenvalues --- 0.35025 0.35179 0.35232 0.35352 0.35399 Eigenvalues --- 0.35424 0.35487 0.35653 0.35715 0.35788 Eigenvalues --- 0.35969 0.35981 0.36490 0.40150 0.40637 Eigenvalues --- 0.42010 0.42557 0.44027 0.45800 0.46101 Eigenvalues --- 0.46661 0.47792 0.48308 0.48737 0.49729 Eigenvalues --- 0.50192 0.51064 0.51855 0.52315 0.53654 Eigenvalues --- 0.54716 0.56791 0.57683 0.58277 0.63213 Eigenvalues --- 0.64916 0.67070 1.28237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.76048897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97007 0.02993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.98239 0.00000 0.00000 0.00000 0.00000 2.98240 R22 2.77201 0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78937 0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04893 0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 -0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 -0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92403 A16 1.89041 0.00000 -0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 0.00000 -0.00000 -0.00000 -0.00000 1.97559 A22 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A23 2.00859 -0.00000 0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 -0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10184 0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00001 0.00001 2.04537 A38 2.05969 0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 -0.00001 -0.00001 2.11429 A41 2.05771 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 0.00001 0.00001 2.11162 A44 2.19298 0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02662 -0.00000 -0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 0.00000 0.00000 0.00000 0.00000 1.94730 A49 1.99239 -0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 0.00000 -0.00000 0.00000 0.00000 2.19504 A51 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 -0.00000 0.00000 0.00000 1.93171 A53 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 -0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13183 -0.00000 -0.00000 0.00000 0.00000 3.13184 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84887 0.00000 0.00000 0.00001 0.00001 -0.84886 D6 1.67851 0.00000 0.00000 0.00001 0.00001 1.67852 D7 2.90044 -0.00000 0.00000 0.00001 0.00001 2.90045 D8 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D9 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 -0.00000 -0.00000 3.11766 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 0.00000 0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00000 0.00000 -3.11938 D19 0.02052 -0.00000 0.00000 0.00000 0.00000 0.02052 D20 -0.84136 -0.00000 -0.00000 -0.00002 -0.00002 -0.84137 D21 -2.99576 0.00000 -0.00000 -0.00002 -0.00002 -2.99578 D22 1.21455 -0.00000 -0.00000 -0.00002 -0.00002 1.21453 D23 2.27156 -0.00000 -0.00000 -0.00002 -0.00002 2.27154 D24 0.11716 -0.00000 -0.00000 -0.00002 -0.00002 0.11713 D25 -1.95572 -0.00000 -0.00000 -0.00002 -0.00002 -1.95574 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17822 0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30601 0.00000 0.00000 0.00001 0.00001 -1.30600 D32 -2.61179 0.00000 0.00000 0.00000 0.00000 -2.61179 D33 -2.99334 -0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80561 -0.00000 0.00000 0.00001 0.00001 0.80562 D35 -0.50016 -0.00000 0.00000 0.00000 0.00000 -0.50016 D36 -0.89629 0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90266 0.00000 0.00000 0.00001 0.00001 2.90266 D38 1.59688 0.00000 0.00000 0.00001 0.00001 1.59688 D39 -0.03236 0.00000 -0.00000 -0.00000 -0.00000 -0.03236 D40 -2.58343 -0.00000 0.00000 -0.00000 -0.00000 -2.58344 D41 2.44212 0.00000 -0.00000 -0.00001 -0.00001 2.44211 D42 -0.10895 0.00000 -0.00000 -0.00001 -0.00001 -0.10896 D43 0.08145 0.00000 0.00000 0.00000 0.00000 0.08145 D44 2.67880 0.00000 0.00000 0.00001 0.00001 2.67880 D45 -2.40038 -0.00000 -0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87261 0.00000 0.00000 0.00001 0.00001 -2.87260 D48 0.28529 0.00000 0.00000 0.00001 0.00001 0.28530 D49 -0.25157 0.00000 0.00000 0.00001 0.00001 -0.25155 D50 2.90634 0.00000 0.00000 0.00001 0.00001 2.90635 D51 2.31318 0.00000 0.00000 0.00001 0.00001 2.31320 D52 -0.81210 0.00000 0.00000 0.00001 0.00001 -0.81208 D53 0.01599 -0.00000 -0.00000 -0.00002 -0.00002 0.01597 D54 3.06220 0.00000 -0.00000 -0.00001 -0.00001 3.06219 D55 -2.55517 -0.00000 -0.00000 -0.00002 -0.00002 -2.55519 D56 0.49104 -0.00000 -0.00000 -0.00001 -0.00001 0.49103 D57 1.16965 -0.00000 -0.00000 -0.00003 -0.00003 1.16962 D58 -2.06732 -0.00000 -0.00000 -0.00002 -0.00002 -2.06734 D59 -0.23755 0.00000 -0.00000 -0.00001 -0.00001 -0.23756 D60 -2.57425 0.00000 -0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 0.00000 0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12857 D64 -0.20734 0.00000 -0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 -0.00000 -0.00000 -2.85083 D68 0.45757 -0.00000 -0.00000 -0.00001 -0.00001 0.45756 D69 0.48154 -0.00000 -0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 -0.00001 -0.00001 -2.49326 D71 -0.24881 -0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00000 0.00001 0.00001 2.71496 D73 2.79692 0.00000 0.00000 0.00002 0.00002 2.79694 D74 -0.24644 0.00000 0.00000 0.00001 0.00001 -0.24643 D75 -0.04919 -0.00000 0.00000 0.00000 0.00000 -0.04919 D76 3.07538 0.00000 0.00000 0.00001 0.00001 3.07539 D77 1.28783 0.00000 0.00000 0.00000 0.00000 1.28783 D78 -1.87078 0.00000 0.00000 0.00001 0.00001 -1.87077 D79 -2.66727 -0.00000 0.00000 -0.00000 -0.00000 -2.66727 D80 0.45730 0.00000 0.00000 0.00000 0.00000 0.45731 D81 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D83 -3.12206 -0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00941 -0.00000 0.00000 -0.00000 -0.00000 0.00940 D85 -2.95247 0.00000 0.00000 0.00001 0.00001 -2.95246 D86 0.18975 0.00000 0.00000 0.00001 0.00001 0.18976 D87 0.19968 0.00000 0.00000 0.00001 0.00001 0.19968 D88 -2.94129 0.00000 0.00000 0.00001 0.00001 -2.94128 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D94 -0.00642 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 0.00000 -0.00000 0.00000 0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.745427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730805 5.239315 7.315608 2 9 0 -1.079509 8.016973 3.887087 3 9 0 3.945415 9.708248 4.073030 4 8 0 3.113677 5.632041 4.849710 5 1 0 3.280777 5.418303 3.910063 6 7 0 5.201805 7.490059 0.926814 7 7 0 4.345835 6.050946 2.432726 8 7 0 4.955713 7.084432 3.061153 9 7 0 2.068323 7.504055 8.474339 10 7 0 -0.544664 9.412640 15.371743 11 6 0 4.517550 6.343121 1.156031 12 6 0 5.455006 7.929707 2.148924 13 6 0 4.961420 7.152160 4.512500 14 6 0 3.563674 6.915112 5.054702 15 6 0 2.451252 8.030364 4.957255 16 6 0 1.093623 7.559636 4.619571 17 6 0 0.155046 8.435486 4.211389 18 6 0 0.398028 9.853902 4.350940 19 6 0 1.687878 10.265465 4.332407 20 6 0 2.694993 9.394190 4.474919 21 6 0 3.121735 7.536343 6.307901 22 6 0 2.340412 6.870447 7.370299 23 6 0 1.069808 5.464134 8.881118 24 6 0 1.347520 6.719539 9.346850 25 6 0 0.942854 7.281667 10.650170 26 6 0 0.410090 6.470427 11.660034 27 6 0 0.023791 7.013317 12.874786 28 6 0 0.172651 8.387157 13.098263 29 6 0 0.710435 9.207537 12.100519 30 6 0 1.091118 8.653321 10.888505 31 6 0 -0.223950 8.954235 14.355601 32 1 0 4.136224 5.705661 0.371706 33 1 0 5.982304 8.833450 2.414692 34 1 0 0.856507 6.508458 4.717739 35 1 0 -0.441702 10.492487 4.620399 36 1 0 3.768353 8.308192 6.712432 37 1 0 0.512347 4.671923 9.358878 38 1 0 0.303120 5.402216 11.508116 39 1 0 -0.386404 6.377950 13.651267 40 1 0 0.826392 10.271015 12.275782 41 1 0 1.507938 9.282452 10.111327 42 1 0 5.362876 8.117191 4.807496 43 1 0 5.603934 6.360721 4.906205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231444 0.000000 3 F 5.948964 5.305171 0.000000 4 O 2.854334 4.919080 4.232077 0.000000 5 H 3.745956 5.075993 4.344183 0.978030 0.000000 6 N 7.611201 6.963890 4.049389 4.816806 4.108807 7 N 5.598184 5.951032 4.028249 2.745088 1.927981 8 N 5.648440 6.162443 2.988144 2.949826 2.510388 9 N 2.566246 5.587021 5.268156 4.211310 5.162656 10 N 9.353914 11.581505 12.161789 11.763909 12.726305 11 C 6.850163 6.448839 4.490022 4.014942 3.157466 12 C 6.913936 6.762301 3.023947 4.249157 3.759792 13 C 4.685431 6.134481 2.785495 2.416325 2.488725 14 C 3.358482 4.912898 2.985132 1.375060 1.905431 15 C 3.724357 3.689405 2.414471 2.490447 2.933869 16 C 3.613656 2.338416 3.612196 2.801643 3.142030 17 C 4.725961 1.343298 4.000745 4.125561 4.354812 18 C 5.644463 2.402620 3.561236 5.044564 5.308404 19 C 5.844956 3.593391 2.339709 4.875358 5.119636 20 C 5.124662 4.060682 1.350445 3.803883 4.058310 21 C 2.868187 4.872556 3.223394 2.398490 3.203282 22 C 1.742183 5.014294 4.636932 2.912895 3.868623 23 C 1.714141 6.006404 7.028466 4.523035 5.440760 24 C 2.542423 6.114149 6.595045 4.952397 5.915180 25 C 3.988906 7.097177 7.626431 6.409296 7.373402 26 C 4.704674 8.064081 8.974667 7.375147 8.331258 27 C 6.079921 9.110616 10.005634 8.709602 9.670485 28 C 6.765785 9.303263 9.870860 9.180356 10.143844 29 C 6.299469 8.490100 8.669279 8.434096 9.383417 30 C 4.982994 7.357745 7.463952 7.048824 7.997412 31 C 8.196535 10.545151 11.121304 10.608425 11.571309 32 H 7.363511 6.701040 5.454989 4.593859 3.651621 33 H 7.417009 7.259737 2.768442 4.940379 4.604086 34 H 3.020604 2.591092 4.493957 2.424941 2.778104 35 H 6.291244 2.659457 4.490149 6.026378 6.333148 36 H 3.732751 5.618643 2.992984 3.325676 4.054931 37 H 2.445716 6.607863 8.067882 5.293519 6.157181 38 H 4.431923 8.174882 9.332135 7.230935 8.160705 39 H 6.776403 9.925019 11.027156 9.501282 10.452760 40 H 7.123152 8.892883 8.793757 9.049768 9.977880 41 H 4.920637 6.858387 6.525613 6.602159 7.518662 42 H 5.269226 6.508573 2.253907 3.352111 3.524843 43 H 4.697223 6.960616 3.827636 2.595293 2.697686 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172150 6.618132 6.149446 0.000000 10 N 15.664425 14.235032 13.683030 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804109 15.399170 12 C 1.323236 2.200124 1.340129 7.187605 14.595824 13 C 3.609586 2.432505 1.452938 4.918333 12.383452 14 C 4.478113 2.869376 2.437351 3.778471 11.382329 15 C 4.909371 3.725693 3.280596 3.576802 10.924640 16 C 5.524351 4.199443 4.191685 3.976476 11.032988 17 C 6.095248 5.139298 5.118085 4.764550 11.224880 18 C 6.355209 5.807512 5.486894 5.031310 11.069845 19 C 5.625711 5.332512 4.734321 4.992566 11.295065 20 C 4.743297 4.251248 3.527686 4.467739 11.368223 21 C 5.769310 4.326871 3.756204 2.409185 9.955712 22 C 7.077429 5.391932 5.045228 1.301689 8.877472 23 C 9.189599 7.256615 7.183148 2.307332 7.766945 24 C 9.292267 7.565846 7.256872 1.377061 6.865310 25 C 10.617238 8.978939 8.586916 2.459752 5.389527 26 C 11.798398 10.040382 9.745791 3.737215 4.831661 27 C 13.030470 11.342083 10.983456 4.876974 3.509228 28 C 13.200051 11.688757 11.194568 5.074852 2.595162 29 C 12.164449 10.800297 10.209804 4.230236 3.509736 30 C 10.839106 9.426862 8.869269 2.846742 4.832367 31 C 14.557299 13.094540 12.565413 6.476633 1.159973 32 H 2.151205 2.100229 3.131405 8.553542 16.144767 33 H 2.151200 3.228109 2.128582 7.335247 14.519708 34 H 5.849467 4.195952 4.458645 4.070841 11.131278 35 H 7.382839 6.887213 6.571010 5.484870 10.805927 36 H 6.016437 4.872836 4.029796 2.577024 9.736815 37 H 10.051498 8.035479 8.076202 3.350290 7.729567 38 H 11.845681 9.956259 9.789160 4.091146 5.632926 39 H 13.941900 12.180176 11.882249 5.839039 3.492052 40 H 12.477061 11.273031 10.588437 4.863069 3.493075 41 H 10.060448 8.800977 8.150055 2.481221 5.648195 42 H 3.934328 3.308063 2.069320 4.967470 12.172943 43 H 4.156040 2.792288 2.085225 5.151634 12.515868 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054220 3.612490 1.517850 0.000000 15 C 4.643887 4.113319 2.696292 1.578216 0.000000 16 C 5.019890 5.026203 3.890675 2.589576 1.476067 17 C 5.722294 5.709567 4.983857 3.826416 2.448061 18 C 6.285181 5.841612 5.305663 4.376423 2.812230 19 C 5.786294 4.941115 4.521192 3.907068 2.443123 20 C 4.862690 3.895206 3.188229 2.690090 1.466997 21 C 5.469356 4.784974 2.599135 1.466883 1.586774 22 C 6.605690 6.171344 3.887938 2.619228 2.679642 23 C 8.505088 8.404252 6.089244 4.792302 4.887804 24 C 8.790922 8.375326 6.051311 4.834472 4.712222 25 C 10.188131 9.646277 7.337345 6.189695 5.936758 26 C 11.279252 10.864708 8.500977 7.333024 7.178231 27 C 12.568702 12.057445 9.712223 8.584528 8.343516 28 C 12.871408 12.165548 9.908221 8.852391 8.461403 29 C 11.936534 11.098560 8.937196 7.939755 7.445966 30 C 10.573482 9.795275 7.608295 6.570248 6.117006 31 C 14.266338 13.501969 11.270411 10.247479 9.815251 32 H 1.080245 3.137527 4.463125 4.870425 5.410234 33 H 3.151424 1.079549 2.875715 4.061950 4.424692 34 H 5.110415 5.455726 4.160142 2.758199 2.217381 35 H 7.335752 6.888192 6.353199 5.387881 3.813751 36 H 5.941078 4.879924 2.756723 2.175002 2.211920 37 H 9.280154 9.328798 7.030875 5.733099 5.866240 38 H 11.216613 10.978370 8.584911 7.386922 7.378036 39 H 13.423148 12.993610 10.616764 9.475895 9.293472 40 H 12.357260 11.378007 9.332431 8.420142 7.824419 41 H 9.894178 8.989389 6.914589 5.949773 5.387209 42 H 4.146698 2.666766 1.086036 2.177896 2.916766 43 H 3.904401 3.175924 1.092796 2.119448 3.567873 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785159 2.390197 1.354046 0.000000 20 C 2.439447 2.727617 2.345795 1.339294 0.000000 21 C 2.638985 3.742335 4.076685 3.661506 2.644528 22 C 3.097737 4.147757 4.668018 4.602253 3.857232 23 C 4.748945 5.610000 6.343805 6.642707 6.123819 24 C 4.808056 5.544316 5.973682 6.150941 5.718843 25 C 6.038885 6.588615 6.825945 7.026538 6.757698 26 C 7.156935 7.707712 8.054247 8.350399 8.086721 27 C 8.342157 8.780333 8.992493 9.290742 9.130260 28 C 8.568618 8.887023 8.872305 9.091985 9.040929 29 C 7.669876 7.946250 7.782760 7.900517 7.881820 30 C 6.363622 6.745930 6.682927 6.777724 6.652473 31 C 9.923265 10.164536 10.064268 10.287800 10.312210 32 H 5.544276 6.168054 6.856845 6.517159 5.702521 33 H 5.512104 6.110927 5.997876 4.916339 3.919869 34 H 1.082051 2.112315 3.396577 3.867138 3.430225 35 H 3.310413 2.180515 1.088827 2.160923 3.326601 36 H 3.477727 4.396295 4.396016 3.718038 2.708867 37 H 5.580126 6.386605 7.207317 7.611504 7.135602 38 H 7.261640 7.903473 8.429216 8.778357 8.433433 39 H 9.228131 9.676669 9.959601 10.308082 10.138939 40 H 8.126535 8.297850 7.947364 7.989956 8.069323 41 H 5.770540 6.112032 5.894108 5.864691 5.761136 42 H 4.309607 5.251491 5.279614 4.283270 2.976396 43 H 4.675731 5.871780 6.293813 5.559834 4.224912 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889203 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864944 3.588847 2.539506 1.475935 0.000000 26 C 6.093810 4.721015 3.028239 2.508316 1.400633 27 C 7.279752 5.973819 4.409479 3.779536 2.421901 28 C 7.451845 6.309451 5.208961 4.270172 2.794366 29 C 6.493202 5.522119 4.950430 3.765462 2.422087 30 C 5.133515 4.137287 3.768418 2.486353 1.400079 31 C 8.830034 7.727390 6.620013 5.705345 4.229554 32 H 6.294362 7.318605 9.048278 9.452938 10.877878 33 H 5.002241 6.455602 8.792017 8.602596 9.778915 34 H 2.952359 3.060896 4.297654 4.659862 5.983230 35 H 4.927934 5.331161 6.761858 6.306805 6.970258 36 H 1.085131 2.130473 4.480403 3.914640 4.954087 37 H 4.931761 3.482783 1.080100 2.211423 2.943389 38 H 6.288189 4.840226 2.737291 2.738098 2.162792 39 H 8.220337 6.865029 5.070497 4.653083 3.404440 40 H 6.954325 6.157913 5.889746 4.632839 3.404759 41 H 4.485452 3.744865 4.035459 2.679306 2.147746 42 H 2.758861 4.154230 6.485641 6.219506 7.373706 43 H 3.083529 4.120941 6.096072 6.161585 7.454324 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399188 0.000000 30 C 2.413313 2.788210 2.407791 1.386021 0.000000 31 C 3.719864 2.453844 1.435189 2.454105 3.720310 32 H 11.911981 13.226832 13.596529 12.710791 11.338625 33 H 11.050330 12.174987 12.169221 11.033938 9.785788 34 H 6.956737 8.214969 8.615704 7.862048 6.537112 35 H 8.152237 8.969739 8.756941 7.676634 6.709785 36 H 6.255723 7.326189 7.328993 6.260284 4.972552 37 H 2.922395 4.252343 5.282174 5.303549 4.304215 38 H 1.084250 2.131070 3.384593 3.872637 3.402138 39 H 2.146617 1.083916 2.157607 3.407996 3.872110 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613896 9.736814 9.785098 8.719074 7.450773 43 H 8.520696 9.749982 10.035691 9.154717 7.836417 31 32 33 34 35 31 C 0.000000 32 H 15.003788 0.000000 33 H 13.457989 4.167118 0.000000 34 H 10.001879 5.503547 6.081398 0.000000 35 H 9.858387 7.869085 6.991809 4.191336 0.000000 36 H 8.647189 6.863914 4.862926 3.961904 5.183850 37 H 6.621750 9.745273 9.770387 5.003147 7.565868 38 H 4.582882 11.781527 11.256858 6.902118 8.596875 39 H 2.675765 14.044674 13.147263 9.020520 9.924165 40 H 2.676336 13.172110 11.220121 8.442852 7.762861 41 H 4.595762 10.703342 8.914019 6.100015 5.951098 42 H 11.094123 5.195805 2.573369 4.785754 6.274564 43 H 11.400948 4.810921 3.530607 4.753462 7.328225 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591746 2.279546 0.000000 39 H 8.314762 4.705623 2.453690 0.000000 40 H 6.592319 6.321139 4.956646 4.303346 0.000000 41 H 4.196563 4.776438 4.296375 4.955385 2.475203 42 H 2.491540 7.490834 8.824428 10.690719 8.999664 43 H 3.228693 6.971556 8.520715 10.600026 9.613843 41 42 43 41 H 0.000000 42 H 6.659505 0.000000 43 H 7.239267 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259633 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9811208838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9469697813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000001 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2824. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2141 1826. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2824. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3337 2661. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001495 -0.000000179 0.000000018 2 9 -0.000000436 -0.000001633 0.000000041 3 9 -0.000001221 0.000001044 -0.000000083 4 8 0.000001041 0.000000726 -0.000000263 5 1 0.000001102 0.000000833 0.000000010 6 7 0.000000016 0.000001875 0.000000047 7 7 0.000000500 0.000001505 -0.000000138 8 7 0.000000276 0.000001688 -0.000000078 9 7 0.000000196 -0.000000046 -0.000000096 10 7 -0.000000931 -0.000001913 0.000000166 11 6 0.000000766 0.000001592 -0.000000289 12 6 -0.000000256 0.000002279 -0.000000150 13 6 0.000000298 0.000001746 0.000000109 14 6 0.000000413 0.000000714 0.000000078 15 6 -0.000000411 0.000000096 0.000000409 16 6 0.000000033 -0.000000506 -0.000000103 17 6 -0.000000206 -0.000001163 0.000000077 18 6 -0.000001438 -0.000000456 0.000000078 19 6 -0.000001865 -0.000000252 0.000000184 20 6 -0.000000661 0.000000301 0.000000141 21 6 0.000000017 0.000000851 -0.000000433 22 6 0.000000258 0.000000143 -0.000000135 23 6 0.000000924 -0.000000840 -0.000000004 24 6 0.000000575 -0.000000717 -0.000000050 25 6 0.000000177 -0.000001014 0.000000027 26 6 0.000000608 -0.000001363 0.000000109 27 6 0.000000358 -0.000001835 -0.000000089 28 6 -0.000000371 -0.000001291 0.000000074 29 6 -0.000000714 -0.000000935 -0.000000057 30 6 -0.000000500 -0.000000482 0.000000155 31 6 -0.000000565 -0.000001749 0.000000072 32 1 0.000000946 0.000001426 -0.000000044 33 1 -0.000000730 0.000002266 0.000000032 34 1 0.000000607 -0.000000506 -0.000000048 35 1 -0.000001606 -0.000001429 0.000000248 36 1 -0.000000375 0.000000759 0.000000047 37 1 0.000001682 -0.000001012 -0.000000120 38 1 0.000001257 -0.000001181 -0.000000073 39 1 0.000000761 -0.000001774 -0.000000053 40 1 -0.000001377 -0.000001027 0.000000142 41 1 -0.000000899 -0.000000542 0.000000172 42 1 -0.000000320 0.000001877 -0.000000008 43 1 0.000000573 0.000002123 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002279 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000087 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= 1.91D-11 DEPred=-8.75D-12 R=-2.18D+00 Trust test=-2.18D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00079 0.00181 0.00273 0.00916 0.01037 Eigenvalues --- 0.01171 0.01469 0.01536 0.01589 0.01795 Eigenvalues --- 0.01857 0.01886 0.02005 0.02019 0.02091 Eigenvalues --- 0.02103 0.02146 0.02151 0.02158 0.02188 Eigenvalues --- 0.02199 0.02212 0.02227 0.02255 0.02376 Eigenvalues --- 0.02441 0.02482 0.02523 0.02558 0.02640 Eigenvalues --- 0.02800 0.03608 0.04347 0.05320 0.05392 Eigenvalues --- 0.05777 0.05873 0.06615 0.06948 0.07374 Eigenvalues --- 0.07580 0.08281 0.09086 0.10110 0.12188 Eigenvalues --- 0.13100 0.14679 0.15665 0.15879 0.15964 Eigenvalues --- 0.15997 0.16001 0.16006 0.16019 0.16096 Eigenvalues --- 0.16665 0.17548 0.17941 0.20108 0.21241 Eigenvalues --- 0.21967 0.22212 0.22705 0.22914 0.23843 Eigenvalues --- 0.24077 0.24276 0.24529 0.24795 0.25005 Eigenvalues --- 0.25014 0.25390 0.25965 0.26707 0.27047 Eigenvalues --- 0.28648 0.29905 0.30747 0.31204 0.31775 Eigenvalues --- 0.32298 0.33297 0.34344 0.34805 0.34986 Eigenvalues --- 0.35046 0.35181 0.35229 0.35350 0.35372 Eigenvalues --- 0.35424 0.35484 0.35640 0.35673 0.35789 Eigenvalues --- 0.35968 0.35979 0.36317 0.39991 0.40507 Eigenvalues --- 0.42000 0.42551 0.43476 0.45807 0.46461 Eigenvalues --- 0.46669 0.47854 0.48519 0.48810 0.49826 Eigenvalues --- 0.50513 0.50924 0.52004 0.52409 0.53605 Eigenvalues --- 0.54735 0.56768 0.57703 0.58296 0.63173 Eigenvalues --- 0.64885 0.66708 1.28168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.11150983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19016 0.80984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 0.00000 -0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 0.00000 -0.00000 0.00000 2.59849 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 0.00000 -0.00000 2.50055 R9 2.55984 0.00000 -0.00000 0.00000 -0.00000 2.55984 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74565 0.00000 0.00000 -0.00000 0.00000 2.74565 R13 2.45984 0.00000 0.00000 -0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 -0.00000 0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 -0.00000 0.00000 2.05231 R20 2.06509 -0.00000 -0.00000 0.00000 -0.00000 2.06508 R21 2.98240 -0.00000 -0.00000 0.00000 -0.00000 2.98239 R22 2.77201 -0.00000 0.00000 -0.00000 0.00000 2.77201 R23 2.78936 -0.00000 0.00000 -0.00000 0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 0.00000 2.77222 R25 2.99857 -0.00000 -0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 -0.00000 -0.00000 0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 -0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 -0.00000 0.00000 -0.00000 2.05758 R31 2.53090 0.00000 -0.00000 0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 -0.00000 0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R41 2.64531 0.00000 0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R43 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 -0.00000 0.00000 -0.00000 1.86631 A3 1.79427 0.00000 -0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 -0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A7 2.27719 -0.00000 -0.00000 0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 0.00000 -0.00000 1.94927 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 0.00000 -0.00000 2.12391 A12 1.92605 -0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21302 0.00000 0.00000 -0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 0.00000 -0.00000 2.14412 A15 1.92403 0.00000 0.00000 -0.00000 0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 -0.00000 0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 -0.00000 0.00000 -0.00000 1.90534 A21 1.97559 0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A23 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 0.00000 -0.00000 2.11353 A26 2.02314 0.00000 0.00000 -0.00000 0.00000 2.02314 A27 2.16536 -0.00000 0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 0.00000 -0.00000 1.95420 A29 2.07611 0.00000 -0.00000 0.00000 0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 0.00000 -0.00000 0.00000 2.09765 A32 2.08358 -0.00000 -0.00000 0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 -0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 -0.00000 0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 0.00000 -0.00000 2.04536 A38 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 -0.00000 0.00000 2.16492 A40 2.11429 0.00000 0.00001 -0.00000 0.00000 2.11430 A41 2.05770 0.00000 0.00000 -0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 -0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 0.00000 -0.00000 2.11162 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 0.00000 -0.00000 0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 0.00000 -0.00000 1.94729 A49 1.99239 -0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 -0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 -0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 -0.00000 0.00000 -0.00000 0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13184 0.00000 -0.00000 0.00000 -0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84886 -0.00000 -0.00001 0.00000 -0.00001 -0.84887 D6 1.67852 0.00000 -0.00001 0.00000 -0.00001 1.67851 D7 2.90045 -0.00000 -0.00001 -0.00000 -0.00001 2.90044 D8 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 0.00000 -0.00000 3.13457 D10 0.00694 0.00000 -0.00000 0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 -0.00000 0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11766 0.00000 0.00000 -0.00000 0.00000 3.11766 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 0.00000 0.00000 -0.00000 0.00000 3.13579 D18 -3.11938 -0.00000 -0.00000 0.00000 -0.00000 -3.11938 D19 0.02052 0.00000 -0.00000 0.00000 -0.00000 0.02052 D20 -0.84137 0.00000 0.00001 -0.00000 0.00001 -0.84136 D21 -2.99578 0.00000 0.00001 -0.00000 0.00001 -2.99577 D22 1.21453 0.00000 0.00001 -0.00000 0.00001 1.21454 D23 2.27154 0.00000 0.00002 -0.00001 0.00001 2.27155 D24 0.11713 0.00000 0.00002 -0.00001 0.00001 0.11715 D25 -1.95574 0.00000 0.00002 -0.00001 0.00001 -1.95573 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 0.00000 -0.00000 0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 -0.00000 0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 -0.00001 0.00000 -0.00000 -1.30601 D32 -2.61179 -0.00000 -0.00000 0.00000 -0.00000 -2.61179 D33 -2.99333 0.00000 -0.00000 0.00000 -0.00000 -2.99334 D34 0.80562 0.00000 -0.00000 0.00000 -0.00000 0.80562 D35 -0.50016 0.00000 -0.00000 0.00000 -0.00000 -0.50016 D36 -0.89629 -0.00000 -0.00000 0.00000 -0.00000 -0.89629 D37 2.90266 -0.00000 -0.00001 0.00000 -0.00000 2.90266 D38 1.59688 -0.00000 -0.00000 0.00000 -0.00000 1.59688 D39 -0.03236 0.00000 0.00000 -0.00000 0.00000 -0.03236 D40 -2.58344 0.00000 0.00000 0.00000 0.00000 -2.58343 D41 2.44211 0.00000 0.00000 -0.00000 0.00000 2.44211 D42 -0.10896 0.00000 0.00001 -0.00000 0.00001 -0.10896 D43 0.08145 0.00000 -0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 -0.00000 0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19696 -0.00000 -0.00000 -0.00000 -0.00000 0.19696 D47 -2.87260 -0.00000 -0.00001 0.00001 -0.00000 -2.87261 D48 0.28530 0.00000 -0.00001 0.00001 -0.00000 0.28530 D49 -0.25155 -0.00000 -0.00001 0.00000 -0.00001 -0.25156 D50 2.90635 -0.00000 -0.00001 0.00000 -0.00000 2.90635 D51 2.31320 -0.00000 -0.00001 0.00001 -0.00000 2.31319 D52 -0.81208 0.00000 -0.00001 0.00001 -0.00000 -0.81209 D53 0.01597 0.00000 0.00002 -0.00001 0.00001 0.01598 D54 3.06219 -0.00000 0.00001 -0.00001 0.00000 3.06219 D55 -2.55519 0.00000 0.00002 -0.00001 0.00001 -2.55518 D56 0.49103 0.00000 0.00001 -0.00000 0.00001 0.49104 D57 1.16962 0.00000 0.00002 -0.00001 0.00001 1.16963 D58 -2.06734 -0.00000 0.00001 -0.00001 0.00001 -2.06733 D59 -0.23756 -0.00000 0.00000 -0.00000 0.00000 -0.23756 D60 -2.57425 -0.00000 0.00000 -0.00000 0.00000 -2.57425 D61 2.28078 -0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 0.00000 0.00000 -0.05591 D63 3.12857 0.00000 0.00000 -0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 0.00000 -0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 -0.00000 0.00000 -0.00000 0.00000 -2.85083 D68 0.45756 0.00000 0.00001 -0.00000 0.00000 0.45756 D69 0.48154 0.00000 0.00000 -0.00000 0.00000 0.48154 D70 -2.49326 0.00000 0.00001 -0.00000 0.00000 -2.49325 D71 -0.24881 -0.00000 -0.00000 0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00001 0.00000 -0.00000 2.71496 D73 2.79694 -0.00000 -0.00001 0.00001 -0.00001 2.79693 D74 -0.24643 -0.00000 -0.00001 0.00000 -0.00000 -0.24643 D75 -0.04919 -0.00000 -0.00000 -0.00000 -0.00001 -0.04920 D76 3.07539 -0.00000 -0.00001 -0.00000 -0.00001 3.07538 D77 1.28783 -0.00000 -0.00000 -0.00000 -0.00000 1.28783 D78 -1.87077 -0.00000 -0.00001 -0.00000 -0.00001 -1.87078 D79 -2.66727 0.00000 0.00000 -0.00000 -0.00000 -2.66727 D80 0.45731 -0.00000 -0.00000 -0.00000 -0.00000 0.45730 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 0.00000 -0.00000 -0.00000 0.00940 D85 -2.95246 -0.00000 -0.00001 -0.00001 -0.00001 -2.95247 D86 0.18976 -0.00000 -0.00001 -0.00001 -0.00001 0.18975 D87 0.19968 -0.00000 -0.00001 -0.00001 -0.00001 0.19967 D88 -2.94128 -0.00000 -0.00001 -0.00001 -0.00001 -2.94130 D89 -3.13196 -0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 -0.00000 -0.00000 0.02182 D91 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00901 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13396 0.00000 0.00000 -0.00000 0.00000 3.13396 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 -0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D103 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.422675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730800 5.239321 7.315607 2 9 0 -1.079515 8.016962 3.887080 3 9 0 3.945402 9.708245 4.073006 4 8 0 3.113679 5.632044 4.849712 5 1 0 3.280777 5.418306 3.910065 6 7 0 5.201825 7.490052 0.926818 7 7 0 4.345835 6.050951 2.432730 8 7 0 4.955717 7.084435 3.061157 9 7 0 2.068317 7.504060 8.474337 10 7 0 -0.544648 9.412632 15.371753 11 6 0 4.517561 6.343120 1.156035 12 6 0 5.455021 7.929704 2.148928 13 6 0 4.961418 7.152168 4.512505 14 6 0 3.563671 6.915117 5.054703 15 6 0 2.451247 8.030364 4.957250 16 6 0 1.093618 7.559631 4.619565 17 6 0 0.155039 8.435478 4.211382 18 6 0 0.398017 9.853896 4.350932 19 6 0 1.687866 10.265459 4.332396 20 6 0 2.694984 9.394188 4.474906 21 6 0 3.121727 7.536350 6.307899 22 6 0 2.340405 6.870453 7.370297 23 6 0 1.069802 5.464138 8.881116 24 6 0 1.347516 6.719543 9.346849 25 6 0 0.942853 7.281669 10.650171 26 6 0 0.410077 6.470430 11.660030 27 6 0 0.023783 7.013317 12.874784 28 6 0 0.172659 8.387154 13.098269 29 6 0 0.710454 9.207534 12.100531 30 6 0 1.091133 8.653320 10.888514 31 6 0 -0.223936 8.954229 14.355610 32 1 0 4.136234 5.705659 0.371711 33 1 0 5.982325 8.833443 2.414697 34 1 0 0.856506 6.508453 4.717734 35 1 0 -0.441714 10.492478 4.620394 36 1 0 3.768342 8.308201 6.712430 37 1 0 0.512343 4.671926 9.358876 38 1 0 0.303094 5.402220 11.508105 39 1 0 -0.386421 6.377950 13.651260 40 1 0 0.826424 10.271009 12.275800 41 1 0 1.507961 9.282450 10.111341 42 1 0 5.362869 8.117202 4.807498 43 1 0 5.603934 6.360734 4.906215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231438 0.000000 3 F 5.948967 5.305167 0.000000 4 O 2.854333 4.919082 4.232075 0.000000 5 H 3.745955 5.075991 4.344175 0.978030 0.000000 6 N 7.611204 6.963908 4.049380 4.816809 4.108810 7 N 5.598182 5.951030 4.028231 2.745086 1.927981 8 N 5.648440 6.162449 2.988135 2.949827 2.510390 9 N 2.566246 5.587024 5.268169 4.211310 5.162655 10 N 9.353913 11.581524 12.161810 11.763909 12.726304 11 C 6.850163 6.448846 4.490006 4.014943 3.157467 12 C 6.913939 6.762318 3.023944 4.249160 3.759795 13 C 4.685431 6.134484 2.785494 2.416325 2.488728 14 C 3.358481 4.912900 2.985132 1.375060 1.905431 15 C 3.724354 3.689406 2.414471 2.490446 2.933865 16 C 3.613652 2.338416 3.612193 2.801643 3.142026 17 C 4.725956 1.343298 4.000743 4.125562 4.354809 18 C 5.644458 2.402620 3.561236 5.044565 5.308402 19 C 5.844951 3.593389 2.339710 4.875356 5.119631 20 C 5.124661 4.060682 1.350445 3.803882 4.058305 21 C 2.868188 4.872554 3.223401 2.398490 3.203281 22 C 1.742183 5.014293 4.636940 2.912895 3.868622 23 C 1.714141 6.006402 7.028474 4.523034 5.440759 24 C 2.542423 6.114152 6.595057 4.952396 5.915179 25 C 3.988906 7.097184 7.626446 6.409296 7.373401 26 C 4.704673 8.064080 8.974681 7.375146 8.331256 27 C 6.079920 9.110620 10.005650 8.709601 9.670484 28 C 6.765785 9.303278 9.870879 9.180355 10.143843 29 C 6.299469 8.490125 8.669299 8.434096 9.383418 30 C 4.982994 7.357767 7.463972 7.048825 7.997412 31 C 8.196534 10.545169 11.121325 10.608425 11.571308 32 H 7.363510 6.701043 5.454970 4.593859 3.651621 33 H 7.417014 7.259761 2.768451 4.940384 4.604090 34 H 3.020600 2.591093 4.493954 2.424941 2.778100 35 H 6.291235 2.659458 4.490149 6.026377 6.333145 36 H 3.732750 5.618642 2.992998 3.325676 4.054930 37 H 2.445716 6.607861 8.067889 5.293518 6.157179 38 H 4.431921 8.174870 9.332147 7.230934 8.160702 39 H 6.776401 9.925016 11.027172 9.501280 10.452757 40 H 7.123153 8.892916 8.793780 9.049769 9.977881 41 H 4.920638 6.858419 6.525635 6.602161 7.518664 42 H 5.269225 6.508574 2.253910 3.352112 3.524845 43 H 4.697223 6.960618 3.827636 2.595294 2.697692 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172155 6.618129 6.149446 0.000000 10 N 15.664432 14.235029 13.683029 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804110 15.399173 12 C 1.323236 2.200124 1.340129 7.187610 14.595829 13 C 3.609586 2.432506 1.452938 4.918331 12.383446 14 C 4.478117 2.869373 2.437352 3.778471 11.382329 15 C 4.909379 3.725687 3.280598 3.576805 10.924648 16 C 5.524363 4.199438 4.191689 3.976481 11.033000 17 C 6.095264 5.139294 5.118090 4.764553 11.224896 18 C 6.355225 5.807509 5.486900 5.031312 11.069861 19 C 5.625722 5.332505 4.734323 4.992568 11.295080 20 C 4.743302 4.251238 3.527685 4.467745 11.368238 21 C 5.769313 4.326867 3.756205 2.409185 9.955712 22 C 7.077433 5.391930 5.045229 1.301689 8.877472 23 C 9.189603 7.256612 7.183148 2.307332 7.766944 24 C 9.292272 7.565843 7.256872 1.377061 6.865310 25 C 10.617244 8.978936 8.586915 2.459752 5.389527 26 C 11.798403 10.040379 9.745792 3.737216 4.831661 27 C 13.030476 11.342080 10.983456 4.876975 3.509228 28 C 13.200058 11.688754 11.194567 5.074852 2.595162 29 C 12.164457 10.800295 10.209803 4.230235 3.509736 30 C 10.839113 9.426860 8.869269 2.846741 4.832367 31 C 14.557305 13.094537 12.565413 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553542 16.144770 33 H 2.151200 3.228108 2.128582 7.335255 14.519716 34 H 5.849477 4.195947 4.458647 4.070846 11.131290 35 H 7.382858 6.887209 6.571015 5.484868 10.805943 36 H 6.016440 4.872833 4.029796 2.577023 9.736814 37 H 10.051502 8.035476 8.076202 3.350290 7.729567 38 H 11.845685 9.956257 9.789161 4.091148 5.632925 39 H 13.941904 12.180173 11.882249 5.839041 3.492052 40 H 12.477069 11.273029 10.588435 4.863068 3.493075 41 H 10.060456 8.800976 8.150054 2.481220 5.648194 42 H 3.934328 3.308062 2.069320 4.967467 12.172936 43 H 4.156038 2.792294 2.085226 5.151629 12.515855 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054220 3.612494 1.517850 0.000000 15 C 4.643887 4.113328 2.696291 1.578215 0.000000 16 C 5.019893 5.026215 3.890676 2.589577 1.476068 17 C 5.722299 5.709583 4.983858 3.826417 2.448062 18 C 6.285186 5.841629 5.305664 4.376424 2.812231 19 C 5.786293 4.941128 4.521190 3.907066 2.443121 20 C 4.862686 3.895214 3.188227 2.690089 1.466997 21 C 5.469356 4.784979 2.599134 1.466883 1.586772 22 C 6.605691 6.171348 3.887937 2.619228 2.679641 23 C 8.505089 8.404256 6.089243 4.792302 4.887804 24 C 8.790923 8.375331 6.051309 4.834472 4.712224 25 C 10.188133 9.646282 7.337342 6.189695 5.936763 26 C 11.279253 10.864713 8.500976 7.333025 7.178233 27 C 12.568703 12.057450 9.712221 8.584529 8.343519 28 C 12.871411 12.165553 9.908217 8.852391 8.461410 29 C 11.936537 11.098566 8.937190 7.939755 7.445975 30 C 10.573485 9.795280 7.608289 6.570248 6.117016 31 C 14.266340 13.501973 11.270406 10.247479 9.815258 32 H 1.080245 3.137527 4.463126 4.870424 5.410232 33 H 3.151424 1.079549 2.875715 4.061957 4.424706 34 H 5.110417 5.455736 4.160143 2.758200 2.217381 35 H 7.335759 6.888210 6.353199 5.387880 3.813751 36 H 5.941077 4.879928 2.756721 2.175002 2.211920 37 H 9.280155 9.328801 7.030874 5.733099 5.866240 38 H 11.216612 10.978375 8.584913 7.386923 7.378035 39 H 13.423149 12.993615 10.616763 9.475895 9.293473 40 H 12.357265 11.378012 9.332422 8.420142 7.824431 41 H 9.894183 8.989395 6.914581 5.949773 5.387222 42 H 4.146698 2.666767 1.086037 2.177896 2.916764 43 H 3.904404 3.175921 1.092796 2.119448 3.567871 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785157 2.390195 1.354046 0.000000 20 C 2.439447 2.727617 2.345797 1.339294 0.000000 21 C 2.638985 3.742333 4.076682 3.661502 2.644529 22 C 3.097737 4.147755 4.668015 4.602250 3.857234 23 C 4.748945 5.609998 6.343803 6.642705 6.123822 24 C 4.808059 5.544318 5.973684 6.150942 5.718849 25 C 6.038891 6.588622 6.825951 7.026544 6.757707 26 C 7.156936 7.707711 8.054247 8.350401 8.086728 27 C 8.342161 8.780337 8.992496 9.290747 9.130269 28 C 8.568628 8.887036 8.872318 9.091997 9.040942 29 C 7.669892 7.946271 7.782781 7.900535 7.881836 30 C 6.363638 6.745949 6.682946 6.777740 6.652488 31 C 9.923277 10.164550 10.064283 10.287814 10.312224 32 H 5.544275 6.168055 6.856846 6.517155 5.702514 33 H 5.512122 6.110951 5.997902 4.916362 3.919886 34 H 1.082051 2.112315 3.396578 3.867135 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477728 4.396295 4.396014 3.718037 2.708871 37 H 5.580125 6.386602 7.207314 7.611502 7.135604 38 H 7.261635 7.903464 8.429208 8.778353 8.433436 39 H 9.228132 9.676668 9.959600 10.308085 10.138946 40 H 8.126556 8.297878 7.947393 7.989980 8.069342 41 H 5.770562 6.112060 5.894135 5.864714 5.761155 42 H 4.309607 5.251491 5.279614 4.283267 2.976394 43 H 4.675732 5.871781 6.293814 5.559832 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093812 4.721016 3.028237 2.508317 1.400633 27 C 7.279754 5.973820 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208961 4.270172 2.794366 29 C 6.493202 5.522118 4.950431 3.765462 2.422087 30 C 5.133515 4.137287 3.768419 2.486354 1.400079 31 C 8.830034 7.727390 6.620013 5.705345 4.229554 32 H 6.294361 7.318604 9.048277 9.452938 10.877879 33 H 5.002248 6.455609 8.792023 8.602603 9.778923 34 H 2.952359 3.060897 4.297655 4.659867 5.983237 35 H 4.927928 5.331155 6.761851 6.306803 6.970261 36 H 1.085131 2.130473 4.480403 3.914639 4.954086 37 H 4.931762 3.482783 1.080100 2.211423 2.943389 38 H 6.288192 4.840227 2.737288 2.738099 2.162792 39 H 8.220338 6.865030 5.070495 4.653082 3.404440 40 H 6.954325 6.157912 5.889747 4.632840 3.404759 41 H 4.485452 3.744865 4.035461 2.679306 2.147746 42 H 2.758860 4.154228 6.485640 6.219503 7.373703 43 H 3.083527 4.120939 6.096070 6.161580 7.454316 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911980 13.226831 13.596530 12.710795 11.338629 33 H 11.050338 12.174995 12.169228 11.033945 9.785795 34 H 6.956738 8.214973 8.615714 7.862064 6.537127 35 H 8.152232 8.969739 8.756952 7.676654 6.709803 36 H 6.255725 7.326190 7.328991 6.260280 4.972548 37 H 2.922393 4.252341 5.282174 5.303551 4.304217 38 H 1.084250 2.131070 3.384592 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613896 9.736812 9.785093 8.719066 7.450765 43 H 8.520692 9.749976 10.035680 9.154703 7.836404 31 32 33 34 35 31 C 0.000000 32 H 15.003790 0.000000 33 H 13.457997 4.167118 0.000000 34 H 10.001891 5.503546 6.081412 0.000000 35 H 9.858401 7.869088 6.991836 4.191336 0.000000 36 H 8.647187 6.863912 4.862932 3.961905 5.183846 37 H 6.621749 9.745273 9.770392 5.003147 7.565861 38 H 4.582882 11.781525 11.256866 6.902112 8.596862 39 H 2.675766 14.044673 13.147271 9.020520 9.924160 40 H 2.676336 13.172115 11.220128 8.442873 7.762891 41 H 4.595761 10.703347 8.914026 6.100037 5.951126 42 H 11.094117 5.195805 2.573369 4.785754 6.274562 43 H 11.400936 4.810924 3.530600 4.753463 7.328223 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591750 2.279539 0.000000 39 H 8.314764 4.705619 2.453690 0.000000 40 H 6.592313 6.321141 4.956646 4.303347 0.000000 41 H 4.196556 4.776441 4.296376 4.955385 2.475203 42 H 2.491538 7.490833 8.824431 10.690719 8.999653 43 H 3.228689 6.971554 8.520716 10.600022 9.613825 41 42 43 41 H 0.000000 42 H 6.659494 0.000000 43 H 7.239251 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259631 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9808406317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9466895371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000006 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2009 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2632 616. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001267 -0.000000295 -0.000000131 2 9 -0.000000249 -0.000001654 0.000000093 3 9 -0.000001209 0.000001154 0.000000110 4 8 0.000001034 0.000000646 -0.000000105 5 1 0.000001186 0.000000760 -0.000000140 6 7 -0.000000100 0.000002058 -0.000000103 7 7 0.000001003 0.000001449 -0.000000090 8 7 0.000000199 0.000001751 -0.000000108 9 7 0.000000037 -0.000000148 0.000000028 10 7 -0.000000908 -0.000001923 0.000000138 11 6 0.000000502 0.000001534 -0.000000088 12 6 -0.000000270 0.000002051 0.000000161 13 6 0.000000248 0.000001676 -0.000000146 14 6 0.000000354 0.000000882 -0.000000098 15 6 -0.000000309 0.000000260 -0.000000083 16 6 0.000000025 -0.000000507 0.000000028 17 6 -0.000000575 -0.000000906 0.000000050 18 6 -0.000001335 -0.000000996 0.000000110 19 6 -0.000001464 -0.000000045 0.000000131 20 6 -0.000001068 0.000000438 0.000000136 21 6 0.000000039 0.000000543 0.000000056 22 6 0.000000418 0.000000064 0.000000017 23 6 0.000001257 -0.000000689 -0.000000099 24 6 0.000000535 -0.000000544 -0.000000058 25 6 0.000000232 -0.000000868 -0.000000001 26 6 0.000000752 -0.000001210 -0.000000026 27 6 0.000000448 -0.000001415 0.000000022 28 6 -0.000000380 -0.000001415 0.000000116 29 6 -0.000000903 -0.000001111 0.000000144 30 6 -0.000000571 -0.000000816 0.000000044 31 6 -0.000000631 -0.000001743 0.000000023 32 1 0.000000952 0.000001422 -0.000000159 33 1 -0.000000781 0.000002390 -0.000000010 34 1 0.000000564 -0.000000623 -0.000000036 35 1 -0.000001645 -0.000001321 0.000000191 36 1 -0.000000382 0.000000918 0.000000019 37 1 0.000001658 -0.000001049 -0.000000126 38 1 0.000001324 -0.000001288 -0.000000073 39 1 0.000000801 -0.000001769 -0.000000012 40 1 -0.000001456 -0.000001009 0.000000136 41 1 -0.000000918 -0.000000521 0.000000071 42 1 -0.000000331 0.000001860 -0.000000013 43 1 0.000000653 0.000002005 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000059 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 23 66 DE= -1.64D-11 DEPred=-2.42D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00198 0.00273 0.00759 0.01056 Eigenvalues --- 0.01187 0.01457 0.01506 0.01573 0.01796 Eigenvalues --- 0.01856 0.01885 0.01976 0.01983 0.02078 Eigenvalues --- 0.02093 0.02103 0.02151 0.02158 0.02186 Eigenvalues --- 0.02198 0.02212 0.02228 0.02255 0.02368 Eigenvalues --- 0.02439 0.02472 0.02510 0.02545 0.02642 Eigenvalues --- 0.02752 0.03624 0.04110 0.05301 0.05377 Eigenvalues --- 0.05754 0.05833 0.06607 0.07000 0.07342 Eigenvalues --- 0.07534 0.08293 0.09071 0.10248 0.12338 Eigenvalues --- 0.13032 0.14296 0.15725 0.15878 0.15962 Eigenvalues --- 0.15996 0.16001 0.16006 0.16018 0.16101 Eigenvalues --- 0.16695 0.17501 0.17943 0.19949 0.21100 Eigenvalues --- 0.21996 0.22252 0.22804 0.22919 0.23855 Eigenvalues --- 0.24050 0.24287 0.24483 0.24805 0.25005 Eigenvalues --- 0.25012 0.25405 0.25963 0.26668 0.26960 Eigenvalues --- 0.28650 0.29715 0.30553 0.30986 0.31643 Eigenvalues --- 0.32378 0.33275 0.34340 0.34834 0.34984 Eigenvalues --- 0.35043 0.35180 0.35221 0.35352 0.35402 Eigenvalues --- 0.35425 0.35491 0.35644 0.35672 0.35786 Eigenvalues --- 0.35971 0.35982 0.36450 0.40324 0.40564 Eigenvalues --- 0.42023 0.42554 0.43748 0.45799 0.46389 Eigenvalues --- 0.46667 0.47836 0.48504 0.48851 0.49811 Eigenvalues --- 0.50532 0.50868 0.52021 0.52314 0.53611 Eigenvalues --- 0.54722 0.56706 0.57637 0.58260 0.62847 Eigenvalues --- 0.64879 0.66319 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.37793055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47869 0.52131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 0.00000 -0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 0.00000 -0.00000 2.53847 R4 2.55197 0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R12 2.74565 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45984 -0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 -0.00000 0.00000 2.04005 R18 2.86832 -0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 -0.00000 0.00000 2.06508 R21 2.98239 -0.00000 0.00000 -0.00000 -0.00000 2.98239 R22 2.77201 0.00000 -0.00000 0.00000 0.00000 2.77201 R23 2.78936 -0.00000 -0.00000 0.00000 0.00000 2.78936 R24 2.77222 0.00000 -0.00000 0.00000 0.00000 2.77222 R25 2.99856 0.00000 0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 0.00000 0.00000 2.73222 R29 2.55878 0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 -0.00000 0.00000 0.00000 2.79180 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R40 2.04894 0.00000 0.00000 -0.00000 0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 0.00000 -0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 0.00000 0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 -0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 0.00000 -0.00000 2.21302 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 0.00000 0.00000 1.92403 A16 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 0.00000 -0.00000 0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 0.00000 0.00000 -0.00000 0.00000 1.87510 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97560 0.00000 -0.00000 0.00000 0.00000 1.97560 A22 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 -0.00000 0.00000 0.00000 2.00859 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 0.00000 0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 0.00000 -0.00000 0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 0.00000 0.00000 2.09336 A31 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A32 2.08358 0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 0.00000 -0.00000 0.00000 0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04536 0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 0.00000 0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 0.00000 0.00000 2.11430 A41 2.05770 -0.00000 -0.00000 0.00000 0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 0.00000 0.00000 2.10985 A43 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 -0.00000 0.00000 0.00000 0.00000 2.02662 A46 2.12818 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 0.00000 0.00000 1.92587 A48 1.94729 -0.00000 0.00000 -0.00000 0.00000 1.94729 A49 1.99239 0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 0.00000 0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 0.00000 0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 0.00000 0.00000 2.07835 A57 2.20769 0.00000 0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 0.00000 0.00000 2.09725 A68 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 0.00000 -0.00000 2.09558 A72 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14163 A77 3.14138 -0.00000 0.00000 -0.00000 0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 0.00000 0.00000 -0.00000 0.00000 -0.00739 D4 3.12311 -0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84887 0.00000 0.00000 -0.00000 -0.00000 -0.84887 D6 1.67851 -0.00000 0.00000 -0.00000 -0.00000 1.67851 D7 2.90044 -0.00000 0.00000 -0.00000 0.00000 2.90044 D8 -0.00790 0.00000 -0.00000 0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13288 0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 0.00000 0.00000 3.11766 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11938 0.00000 0.00000 -0.00000 -0.00000 -3.11938 D19 0.02052 0.00000 0.00000 -0.00000 -0.00000 0.02052 D20 -0.84136 -0.00000 -0.00001 0.00001 0.00001 -0.84136 D21 -2.99577 -0.00000 -0.00001 0.00001 0.00001 -2.99577 D22 1.21454 -0.00000 -0.00001 0.00001 0.00001 1.21454 D23 2.27155 -0.00000 -0.00001 0.00001 0.00001 2.27156 D24 0.11715 -0.00000 -0.00001 0.00001 0.00001 0.11715 D25 -1.95573 -0.00000 -0.00001 0.00002 0.00001 -1.95572 D26 -0.00346 0.00000 0.00000 -0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 -0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 0.00000 0.00000 -0.00000 -0.00000 1.17822 D31 -1.30601 0.00000 0.00000 -0.00001 -0.00001 -1.30601 D32 -2.61179 0.00000 0.00000 -0.00000 -0.00000 -2.61179 D33 -2.99334 -0.00000 0.00000 -0.00000 -0.00000 -2.99334 D34 0.80562 -0.00000 0.00000 -0.00001 -0.00001 0.80561 D35 -0.50016 0.00000 0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00000 -0.00000 -0.89630 D37 2.90266 -0.00000 0.00000 -0.00001 -0.00001 2.90266 D38 1.59688 0.00000 0.00000 -0.00000 -0.00000 1.59688 D39 -0.03236 -0.00000 -0.00000 0.00000 0.00000 -0.03236 D40 -2.58343 -0.00000 -0.00000 0.00000 0.00000 -2.58343 D41 2.44211 -0.00000 -0.00000 0.00001 0.00000 2.44212 D42 -0.10896 -0.00000 -0.00000 0.00001 0.00000 -0.10895 D43 0.08146 0.00000 -0.00000 -0.00000 -0.00000 0.08145 D44 2.67880 0.00000 0.00000 -0.00000 -0.00000 2.67880 D45 -2.40038 -0.00000 -0.00000 -0.00000 -0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 -0.00000 -0.00000 0.19696 D47 -2.87261 0.00000 0.00000 -0.00001 -0.00000 -2.87261 D48 0.28530 0.00000 0.00000 -0.00000 -0.00000 0.28530 D49 -0.25156 0.00000 0.00000 -0.00001 -0.00000 -0.25156 D50 2.90635 0.00000 0.00000 -0.00001 -0.00000 2.90634 D51 2.31319 -0.00000 0.00000 -0.00001 -0.00000 2.31319 D52 -0.81209 -0.00000 0.00000 -0.00001 -0.00000 -0.81209 D53 0.01598 -0.00000 -0.00000 0.00001 0.00001 0.01598 D54 3.06219 0.00000 -0.00000 0.00001 0.00000 3.06220 D55 -2.55518 -0.00000 -0.00001 0.00001 0.00001 -2.55517 D56 0.49104 -0.00000 -0.00000 0.00001 0.00000 0.49104 D57 1.16963 -0.00000 -0.00001 0.00002 0.00001 1.16965 D58 -2.06733 0.00000 -0.00000 0.00001 0.00001 -2.06733 D59 -0.23756 0.00000 -0.00000 0.00000 0.00000 -0.23756 D60 -2.57425 0.00000 -0.00000 0.00000 0.00000 -2.57425 D61 2.28078 0.00000 -0.00000 0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 0.00000 -0.00000 0.00000 0.00000 3.12858 D64 -0.20734 0.00000 -0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 -0.00000 0.00001 0.00000 0.45756 D69 0.48154 -0.00000 -0.00000 0.00000 0.00000 0.48154 D70 -2.49325 0.00000 -0.00000 0.00001 0.00000 -2.49325 D71 -0.24881 0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 0.00000 0.00000 -0.00001 -0.00000 2.71495 D73 2.79693 0.00000 0.00000 -0.00001 -0.00001 2.79692 D74 -0.24643 0.00000 0.00000 -0.00000 -0.00000 -0.24644 D75 -0.04920 0.00000 0.00000 0.00001 0.00002 -0.04918 D76 3.07538 0.00000 0.00000 0.00001 0.00001 3.07539 D77 1.28783 0.00000 0.00000 0.00001 0.00001 1.28784 D78 -1.87078 0.00000 0.00000 0.00001 0.00001 -1.87077 D79 -2.66727 0.00000 0.00000 0.00001 0.00002 -2.66726 D80 0.45730 0.00000 0.00000 0.00001 0.00001 0.45732 D81 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 0.00000 -0.00000 3.13872 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 -0.00000 0.00000 0.00000 0.00000 0.00941 D85 -2.95247 0.00000 0.00001 0.00002 0.00002 -2.95245 D86 0.18975 0.00000 0.00001 0.00002 0.00002 0.18977 D87 0.19967 0.00000 0.00001 0.00002 0.00003 0.19970 D88 -2.94130 0.00000 0.00001 0.00002 0.00003 -2.94127 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00901 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D94 -0.00642 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 0.00000 -0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 0.00000 0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 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=-1.934991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730813 5.239314 7.315610 2 9 0 -1.079517 8.016989 3.887113 3 9 0 3.945409 9.708240 4.072995 4 8 0 3.113671 5.632043 4.849705 5 1 0 3.280765 5.418308 3.910057 6 7 0 5.201828 7.490044 0.926811 7 7 0 4.345823 6.050951 2.432722 8 7 0 4.955715 7.084428 3.061150 9 7 0 2.068320 7.504058 8.474335 10 7 0 -0.544674 9.412637 15.371739 11 6 0 4.517552 6.343118 1.156027 12 6 0 5.455028 7.929692 2.148922 13 6 0 4.961418 7.152159 4.512498 14 6 0 3.563671 6.915112 5.054699 15 6 0 2.451253 8.030367 4.957255 16 6 0 1.093619 7.559643 4.619576 17 6 0 0.155041 8.435497 4.211406 18 6 0 0.398028 9.853913 4.350963 19 6 0 1.687880 10.265466 4.332417 20 6 0 2.694995 9.394191 4.474913 21 6 0 3.121736 7.536345 6.307899 22 6 0 2.340412 6.870449 7.370297 23 6 0 1.069813 5.464133 8.881119 24 6 0 1.347521 6.719540 9.346848 25 6 0 0.942852 7.281668 10.650168 26 6 0 0.410105 6.470424 11.660038 27 6 0 0.023805 7.013312 12.874789 28 6 0 0.172645 8.387156 13.098260 29 6 0 0.710412 9.207540 12.100509 30 6 0 1.091098 8.653325 10.888496 31 6 0 -0.223957 8.954232 14.355597 32 1 0 4.136220 5.705662 0.371702 33 1 0 5.982340 8.833426 2.414691 34 1 0 0.856503 6.508465 4.717742 35 1 0 -0.441695 10.492497 4.620439 36 1 0 3.768358 8.308188 6.712431 37 1 0 0.512354 4.671921 9.358880 38 1 0 0.303152 5.402210 11.508124 39 1 0 -0.386376 6.377942 13.651275 40 1 0 0.826354 10.271021 12.275768 41 1 0 1.507904 9.282459 10.111314 42 1 0 5.362873 8.117192 4.807492 43 1 0 5.603931 6.360722 4.906206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231446 0.000000 3 F 5.948974 5.305165 0.000000 4 O 2.854334 4.919084 4.232074 0.000000 5 H 3.745956 5.075995 4.344171 0.978030 0.000000 6 N 7.611208 6.963933 4.049377 4.816811 4.108811 7 N 5.598181 5.951040 4.028225 2.745085 1.927979 8 N 5.648439 6.162460 2.988133 2.949826 2.510389 9 N 2.566246 5.587002 5.268176 4.211311 5.162656 10 N 9.353912 11.581473 12.161818 11.763910 12.726303 11 C 6.850165 6.448865 4.490000 4.014943 3.157467 12 C 6.913941 6.762338 3.023945 4.249161 3.759796 13 C 4.685427 6.134487 2.785495 2.416326 2.488728 14 C 3.358481 4.912900 2.985135 1.375060 1.905430 15 C 3.724359 3.689407 2.414472 2.490446 2.933865 16 C 3.613660 2.338417 3.612192 2.801644 3.142028 17 C 4.725963 1.343298 4.000741 4.125563 4.354812 18 C 5.644464 2.402621 3.561236 5.044566 5.308404 19 C 5.844955 3.593387 2.339710 4.875355 5.119630 20 C 5.124667 4.060682 1.350445 3.803882 4.058304 21 C 2.868188 4.872551 3.223408 2.398491 3.203282 22 C 1.742183 5.014284 4.636947 2.912896 3.868623 23 C 1.714141 6.006396 7.028481 4.523035 5.440759 24 C 2.542422 6.114131 6.595065 4.952397 5.915179 25 C 3.988905 7.097154 7.626454 6.409297 7.373401 26 C 4.704673 8.064068 8.974689 7.375146 8.331256 27 C 6.079920 9.110599 10.005658 8.709601 9.670484 28 C 6.765784 9.303234 9.870887 9.180356 10.143843 29 C 6.299468 8.490062 8.669307 8.434098 9.383417 30 C 4.982993 7.357708 7.463980 7.048826 7.997412 31 C 8.196534 10.545121 11.121333 10.608425 11.571307 32 H 7.363513 6.701064 5.454962 4.593858 3.651620 33 H 7.417016 7.259782 2.768458 4.940386 4.604091 34 H 3.020610 2.591093 4.493952 2.424941 2.778101 35 H 6.291238 2.659460 4.490150 6.026377 6.333147 36 H 3.732748 5.618640 2.993011 3.325676 4.054930 37 H 2.445716 6.607857 8.067896 5.293519 6.157180 38 H 4.431921 8.174880 9.332153 7.230933 8.160703 39 H 6.776401 9.925008 11.027179 9.501280 10.452758 40 H 7.123152 8.892837 8.793788 9.049771 9.977880 41 H 4.920637 6.858341 6.525642 6.602162 7.518662 42 H 5.269222 6.508573 2.253913 3.352112 3.524846 43 H 4.697215 6.960622 3.827638 2.595296 2.697695 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172159 6.618129 6.149448 0.000000 10 N 15.664437 14.235029 13.683034 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804112 15.399174 12 C 1.323236 2.200124 1.340129 7.187615 14.595836 13 C 3.609586 2.432506 1.452938 4.918333 12.383453 14 C 4.478120 2.869373 2.437352 3.778472 11.382330 15 C 4.909388 3.725688 3.280601 3.576799 10.924638 16 C 5.524377 4.199442 4.191694 3.976468 11.032977 17 C 6.095285 5.139302 5.118099 4.764533 11.224857 18 C 6.355249 5.807517 5.486909 5.031291 11.069819 19 C 5.625741 5.332509 4.734329 4.992554 11.295053 20 C 4.743313 4.251239 3.527688 4.467740 11.368228 21 C 5.769318 4.326867 3.756206 2.409186 9.955713 22 C 7.077437 5.391929 5.045230 1.301689 8.877472 23 C 9.189606 7.256612 7.183148 2.307332 7.766943 24 C 9.292276 7.565843 7.256873 1.377061 6.865309 25 C 10.617248 8.978936 8.586918 2.459752 5.389526 26 C 11.798406 10.040378 9.745790 3.737215 4.831661 27 C 13.030479 11.342079 10.983456 4.876973 3.509228 28 C 13.200062 11.688754 11.194571 5.074852 2.595162 29 C 12.164462 10.800296 10.209810 4.230237 3.509736 30 C 10.839119 9.426861 8.869275 2.846744 4.832367 31 C 14.557310 13.094537 12.565417 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553543 16.144768 33 H 2.151200 3.228108 2.128582 7.335262 14.519727 34 H 5.849487 4.195949 4.458651 4.070835 11.131269 35 H 7.382884 6.887218 6.571024 5.484839 10.805885 36 H 6.016444 4.872833 4.029796 2.577026 9.736820 37 H 10.051506 8.035476 8.076202 3.350290 7.729564 38 H 11.845686 9.956254 9.789156 4.091144 5.632926 39 H 13.941907 12.180171 11.882247 5.839039 3.492052 40 H 12.477076 11.273031 10.588445 4.863071 3.493075 41 H 10.060463 8.800977 8.150064 2.481224 5.648194 42 H 3.934327 3.308062 2.069320 4.967469 12.172945 43 H 4.156036 2.792297 2.085226 5.151632 12.515866 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054221 3.612498 1.517850 0.000000 15 C 4.643892 4.113336 2.696290 1.578215 0.000000 16 C 5.019903 5.026227 3.890677 2.589577 1.476068 17 C 5.722315 5.709601 4.983860 3.826417 2.448063 18 C 6.285203 5.841649 5.305666 4.376424 2.812231 19 C 5.786305 4.941144 4.521190 3.907065 2.443119 20 C 4.862691 3.895225 3.188227 2.690089 1.466997 21 C 5.469358 4.784983 2.599133 1.466883 1.586771 22 C 6.605693 6.171352 3.887937 2.619228 2.679640 23 C 8.505090 8.404259 6.089242 4.792302 4.887805 24 C 8.790925 8.375335 6.051310 4.834472 4.712220 25 C 10.188134 9.646287 7.337345 6.189696 5.936757 26 C 11.279254 10.864715 8.500972 7.333023 7.178231 27 C 12.568704 12.057453 9.712220 8.584528 8.343516 28 C 12.871412 12.165560 9.908222 8.852392 8.461401 29 C 11.936538 11.098575 8.937201 7.939759 7.445962 30 C 10.573486 9.795289 7.608300 6.570251 6.117003 31 C 14.266341 13.501981 11.270412 10.247480 9.815249 32 H 1.080245 3.137526 4.463126 4.870425 5.410237 33 H 3.151424 1.079549 2.875714 4.061961 4.424716 34 H 5.110424 5.455745 4.160143 2.758199 2.217381 35 H 7.335778 6.888230 6.353199 5.387878 3.813749 36 H 5.941079 4.879931 2.756719 2.175002 2.211921 37 H 9.280157 9.328804 7.030872 5.733099 5.866241 38 H 11.216613 10.978372 8.584903 7.386919 7.378037 39 H 13.423150 12.993616 10.616758 9.475893 9.293472 40 H 12.357266 11.378025 9.332439 8.420147 7.824415 41 H 9.894184 8.989407 6.914598 5.949778 5.387203 42 H 4.146698 2.666766 1.086037 2.177896 2.916761 43 H 3.904405 3.175918 1.092796 2.119448 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785155 2.390194 1.354045 0.000000 20 C 2.439447 2.727618 2.345798 1.339294 0.000000 21 C 2.638983 3.742330 4.076678 3.661499 2.644530 22 C 3.097732 4.147748 4.668007 4.602245 3.857234 23 C 4.748944 5.609993 6.343798 6.642702 6.123824 24 C 4.808049 5.544302 5.973667 6.150931 5.718846 25 C 6.038877 6.588598 6.825925 7.026528 6.757702 26 C 7.156932 7.707703 8.054236 8.350394 8.086727 27 C 8.342153 8.780321 8.992478 9.290736 9.130266 28 C 8.568608 8.887003 8.872281 9.091973 9.040933 29 C 7.669861 7.946222 7.782728 7.900500 7.881823 30 C 6.363608 6.745901 6.682896 6.777707 6.652475 31 C 9.923255 10.164514 10.064243 10.287788 10.312214 32 H 5.544285 6.168072 6.856864 6.517166 5.702518 33 H 5.512135 6.110970 5.997924 4.916382 3.919899 34 H 1.082051 2.112315 3.396578 3.867133 3.430223 35 H 3.310412 2.180517 1.088826 2.160923 3.326602 36 H 3.477728 4.396293 4.396012 3.718036 2.708874 37 H 5.580126 6.386600 7.207311 7.611500 7.135607 38 H 7.261642 7.903472 8.429212 8.778354 8.433439 39 H 9.228130 9.676662 9.959591 10.308079 10.138946 40 H 8.126517 8.297816 7.947325 7.989936 8.069324 41 H 5.770520 6.111996 5.894067 5.864669 5.761135 42 H 4.309605 5.251490 5.279612 4.283264 2.976391 43 H 4.675733 5.871783 6.293815 5.559831 4.224909 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612510 2.217061 1.367506 0.000000 25 C 4.864946 3.588847 2.539505 1.475935 0.000000 26 C 6.093810 4.721014 3.028238 2.508316 1.400633 27 C 7.279752 5.973819 4.409478 3.779536 2.421901 28 C 7.451847 6.309451 5.208959 4.270171 2.794365 29 C 6.493206 5.522120 4.950429 3.765462 2.422087 30 C 5.133518 4.137289 3.768417 2.486354 1.400079 31 C 8.830035 7.727390 6.620012 5.705344 4.229554 32 H 6.294363 7.318606 9.048279 9.452938 10.877879 33 H 5.002254 6.455614 8.792027 8.602608 9.778930 34 H 2.952358 3.060893 4.297655 4.659858 5.983224 35 H 4.927921 5.331142 6.761842 6.306778 6.970224 36 H 1.085131 2.130473 4.480402 3.914641 4.954089 37 H 4.931763 3.482783 1.080100 2.211423 2.943387 38 H 6.288187 4.840224 2.737291 2.738098 2.162792 39 H 8.220336 6.865028 5.070496 4.653082 3.404440 40 H 6.954330 6.157914 5.889745 4.632840 3.404759 41 H 4.485458 3.744867 4.035458 2.679306 2.147746 42 H 2.758858 4.154228 6.485639 6.219505 7.373706 43 H 3.083524 4.120937 6.096066 6.161581 7.454320 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426021 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911981 13.226832 13.596529 12.710792 11.338626 33 H 11.050340 12.174999 12.169238 11.033960 9.785809 34 H 6.956737 8.214967 8.615696 7.862036 6.537099 35 H 8.152214 8.969711 8.756901 7.676583 6.709736 36 H 6.255721 7.326189 7.328997 6.260292 4.972561 37 H 2.922395 4.252342 5.282171 5.303546 4.304213 38 H 1.084250 2.131070 3.384593 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613892 9.736811 9.785100 8.719080 7.450779 43 H 8.520686 9.749974 10.035688 9.154720 7.836420 31 32 33 34 35 31 C 0.000000 32 H 15.003789 0.000000 33 H 13.458007 4.167118 0.000000 34 H 10.001871 5.503553 6.081422 0.000000 35 H 9.858346 7.869108 6.991858 4.191336 0.000000 36 H 8.647193 6.863914 4.862937 3.961905 5.183839 37 H 6.621746 9.745275 9.770395 5.003149 7.565854 38 H 4.582882 11.781528 11.256862 6.902122 8.596862 39 H 2.675765 14.044675 13.147272 9.020521 9.924143 40 H 2.676336 13.172111 11.220148 8.442837 7.762800 41 H 4.595761 10.703343 8.914045 6.099998 5.951037 42 H 11.094125 5.195804 2.573369 4.785752 6.274558 43 H 11.400946 4.810926 3.530595 4.753464 7.328221 36 37 38 39 40 36 H 0.000000 37 H 5.552269 0.000000 38 H 6.591740 2.279548 0.000000 39 H 8.314759 4.705622 2.453690 0.000000 40 H 6.592330 6.321135 4.956646 4.303347 0.000000 41 H 4.196577 4.776435 4.296375 4.955385 2.475203 42 H 2.491536 7.490831 8.824419 10.690713 8.999674 43 H 3.228684 6.971550 8.520700 10.600014 9.613850 41 42 43 41 H 0.000000 42 H 6.659516 0.000000 43 H 7.239276 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259635 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9809586121 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9468075147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000011 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3304 1200. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3304 1200. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001251 -0.000000161 -0.000000172 2 9 -0.000000339 -0.000001701 -0.000000002 3 9 -0.000001224 0.000001190 0.000000211 4 8 0.000000979 0.000000571 -0.000000042 5 1 0.000001217 0.000000718 -0.000000185 6 7 -0.000000150 0.000001924 0.000000064 7 7 0.000000847 0.000001295 -0.000000183 8 7 0.000000234 0.000001871 0.000000043 9 7 0.000000133 -0.000000214 -0.000000081 10 7 -0.000000828 -0.000002025 0.000000007 11 6 0.000000636 0.000001651 -0.000000199 12 6 -0.000000241 0.000002129 -0.000000084 13 6 0.000000196 0.000001585 -0.000000004 14 6 0.000000519 0.000001210 -0.000000067 15 6 -0.000000515 0.000000117 -0.000000155 16 6 0.000000073 -0.000000448 0.000000100 17 6 -0.000000443 -0.000000829 0.000000166 18 6 -0.000001394 -0.000001175 0.000000205 19 6 -0.000001357 0.000000080 0.000000066 20 6 -0.000001044 0.000000324 0.000000045 21 6 -0.000000107 0.000000401 0.000000191 22 6 0.000000545 0.000000088 -0.000000056 23 6 0.000001238 -0.000000721 -0.000000100 24 6 0.000000479 -0.000000511 0.000000017 25 6 0.000000224 -0.000000826 0.000000022 26 6 0.000000632 -0.000001154 -0.000000095 27 6 0.000000346 -0.000001579 -0.000000078 28 6 -0.000000293 -0.000001537 -0.000000083 29 6 -0.000000704 -0.000001047 0.000000062 30 6 -0.000000469 -0.000000897 0.000000052 31 6 -0.000000799 -0.000001467 0.000000504 32 1 0.000000965 0.000001423 -0.000000125 33 1 -0.000000786 0.000002389 0.000000011 34 1 0.000000552 -0.000000594 -0.000000020 35 1 -0.000001660 -0.000001266 0.000000092 36 1 -0.000000442 0.000000966 -0.000000056 37 1 0.000001649 -0.000001077 -0.000000115 38 1 0.000001193 -0.000001274 -0.000000115 39 1 0.000000685 -0.000001748 -0.000000022 40 1 -0.000001337 -0.000001005 0.000000211 41 1 -0.000000831 -0.000000534 0.000000123 42 1 -0.000000313 0.000001879 -0.000000038 43 1 0.000000675 0.000001977 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000115 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 23 67 DE= 4.05D-11 DEPred=-1.93D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00176 0.00392 0.00934 0.01070 Eigenvalues --- 0.01253 0.01482 0.01546 0.01691 0.01809 Eigenvalues --- 0.01859 0.01888 0.01972 0.02080 0.02098 Eigenvalues --- 0.02105 0.02151 0.02157 0.02181 0.02191 Eigenvalues --- 0.02200 0.02212 0.02226 0.02278 0.02387 Eigenvalues --- 0.02440 0.02518 0.02535 0.02582 0.02687 Eigenvalues --- 0.02964 0.03822 0.05025 0.05285 0.05474 Eigenvalues --- 0.05837 0.06486 0.06785 0.06977 0.07635 Eigenvalues --- 0.08034 0.08853 0.09233 0.10593 0.12447 Eigenvalues --- 0.13222 0.15136 0.15819 0.15956 0.15987 Eigenvalues --- 0.16000 0.16007 0.16013 0.16079 0.16179 Eigenvalues --- 0.17046 0.17655 0.18003 0.20532 0.21230 Eigenvalues --- 0.22027 0.22717 0.22905 0.23337 0.23935 Eigenvalues --- 0.24059 0.24397 0.24616 0.24908 0.25008 Eigenvalues --- 0.25084 0.25630 0.26016 0.26979 0.27818 Eigenvalues --- 0.28948 0.30099 0.30782 0.31712 0.32201 Eigenvalues --- 0.33277 0.34344 0.34427 0.34977 0.35052 Eigenvalues --- 0.35166 0.35196 0.35332 0.35377 0.35425 Eigenvalues --- 0.35482 0.35542 0.35698 0.35783 0.35945 Eigenvalues --- 0.35976 0.36107 0.38467 0.40622 0.42013 Eigenvalues --- 0.42491 0.42845 0.44869 0.45995 0.46604 Eigenvalues --- 0.46841 0.47857 0.48670 0.49030 0.49896 Eigenvalues --- 0.51028 0.51196 0.52349 0.53678 0.53976 Eigenvalues --- 0.56615 0.57041 0.58219 0.60378 0.63769 Eigenvalues --- 0.65391 1.04467 1.28934 Eigenvalue 1 is 6.61D-06 Eigenvector: D88 D87 D86 D85 D75 1 -0.42883 -0.42824 -0.40446 -0.40386 -0.20422 D76 D77 D78 D79 D80 1 -0.19223 -0.18017 -0.16817 -0.16053 -0.14853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.12785192D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33121 0.66879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 0.00000 -0.00000 0.00000 0.00000 3.23926 R3 2.53847 0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 0.00000 0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.98239 -0.00000 0.00000 0.00001 0.00001 2.98240 R22 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 -0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 -0.00000 0.00000 2.99856 R26 2.54563 -0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 -0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79180 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64681 -0.00000 0.00000 -0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R41 2.64531 0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 -0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 0.00000 -0.00000 0.00000 1.91046 A6 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 -0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92402 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 -0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 -0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 0.00000 -0.00000 -0.00000 -0.00000 1.97560 A22 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00369 A23 2.00859 -0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 0.00000 0.00000 0.00000 2.11375 A25 2.11353 -0.00000 0.00000 0.00000 0.00001 2.11353 A26 2.02314 0.00000 0.00000 -0.00000 -0.00000 2.02313 A27 2.16536 -0.00000 -0.00000 -0.00000 -0.00000 2.16535 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09765 0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 0.00000 0.00000 -0.00000 0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00000 0.00000 0.00001 2.04537 A38 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 -0.00001 -0.00001 2.11429 A41 2.05770 0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11161 0.00000 0.00000 0.00000 0.00001 2.11162 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02662 -0.00000 -0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 -0.00000 -0.00000 0.00000 0.00000 1.94730 A49 1.99239 0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 0.00000 -0.00000 0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 -0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 0.00000 -0.00000 0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 -0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13183 0.00000 0.00000 0.00000 0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 0.00000 0.00000 -0.00739 D4 3.12311 -0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84887 0.00000 0.00000 0.00001 0.00001 -0.84886 D6 1.67851 0.00000 0.00000 0.00001 0.00001 1.67852 D7 2.90044 0.00000 -0.00000 0.00000 0.00000 2.90044 D8 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 -0.00001 -0.00001 3.11766 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00001 0.00001 -3.11937 D19 0.02052 -0.00000 0.00000 0.00001 0.00001 0.02053 D20 -0.84136 -0.00000 -0.00000 -0.00002 -0.00002 -0.84138 D21 -2.99577 -0.00000 -0.00000 -0.00002 -0.00002 -2.99579 D22 1.21454 -0.00000 -0.00000 -0.00002 -0.00002 1.21452 D23 2.27156 -0.00000 -0.00001 -0.00003 -0.00003 2.27153 D24 0.11715 -0.00000 -0.00001 -0.00003 -0.00004 0.11712 D25 -1.95572 -0.00000 -0.00001 -0.00003 -0.00004 -1.95576 D26 -0.00346 -0.00000 -0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 0.00000 0.00000 -3.13477 D30 1.17822 0.00000 0.00000 0.00000 0.00001 1.17823 D31 -1.30601 0.00000 0.00000 0.00001 0.00001 -1.30600 D32 -2.61179 0.00000 0.00000 0.00001 0.00001 -2.61178 D33 -2.99334 -0.00000 0.00000 0.00000 0.00001 -2.99333 D34 0.80561 0.00000 0.00000 0.00001 0.00001 0.80563 D35 -0.50016 -0.00000 0.00000 0.00001 0.00001 -0.50015 D36 -0.89630 -0.00000 0.00000 0.00000 0.00001 -0.89629 D37 2.90266 0.00000 0.00000 0.00001 0.00001 2.90267 D38 1.59688 -0.00000 0.00000 0.00001 0.00001 1.59689 D39 -0.03236 0.00000 -0.00000 -0.00001 -0.00001 -0.03237 D40 -2.58343 0.00000 -0.00000 -0.00000 -0.00000 -2.58343 D41 2.44212 0.00000 -0.00000 -0.00001 -0.00001 2.44211 D42 -0.10895 0.00000 -0.00000 -0.00000 -0.00001 -0.10896 D43 0.08145 -0.00000 0.00000 0.00001 0.00001 0.08146 D44 2.67880 -0.00000 0.00000 0.00000 0.00001 2.67880 D45 -2.40038 -0.00000 0.00000 0.00000 0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 -0.00000 0.00000 0.19696 D47 -2.87261 0.00000 0.00000 0.00002 0.00002 -2.87259 D48 0.28530 0.00000 0.00000 0.00002 0.00002 0.28532 D49 -0.25156 0.00000 0.00000 0.00001 0.00002 -0.25155 D50 2.90634 -0.00000 0.00000 0.00001 0.00001 2.90636 D51 2.31319 0.00000 0.00000 0.00002 0.00002 2.31321 D52 -0.81209 0.00000 0.00000 0.00002 0.00002 -0.81207 D53 0.01598 -0.00000 -0.00001 -0.00003 -0.00003 0.01595 D54 3.06220 -0.00000 -0.00000 -0.00002 -0.00002 3.06217 D55 -2.55517 -0.00000 -0.00001 -0.00002 -0.00003 -2.55520 D56 0.49104 -0.00000 -0.00000 -0.00001 -0.00002 0.49103 D57 1.16965 -0.00000 -0.00001 -0.00003 -0.00004 1.16961 D58 -2.06733 -0.00000 -0.00000 -0.00002 -0.00003 -2.06736 D59 -0.23756 -0.00000 -0.00000 -0.00001 -0.00001 -0.23757 D60 -2.57425 -0.00000 -0.00000 -0.00001 -0.00001 -2.57426 D61 2.28078 -0.00000 0.00000 0.00000 0.00000 2.28079 D62 -0.05591 -0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00000 3.12857 D64 -0.20734 -0.00000 -0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02950 -0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 -0.00001 -0.00001 -2.85084 D68 0.45756 -0.00000 -0.00000 -0.00001 -0.00001 0.45755 D69 0.48154 -0.00000 -0.00000 -0.00000 -0.00001 0.48154 D70 -2.49325 -0.00000 -0.00000 -0.00001 -0.00001 -2.49326 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 0.00000 0.00000 0.00001 0.00001 2.71496 D73 2.79692 0.00000 0.00000 0.00001 0.00002 2.79694 D74 -0.24644 0.00000 0.00000 0.00001 0.00001 -0.24643 D75 -0.04918 -0.00000 -0.00001 -0.00000 -0.00001 -0.04919 D76 3.07539 -0.00000 -0.00001 0.00000 -0.00001 3.07539 D77 1.28784 -0.00000 -0.00001 0.00000 -0.00001 1.28783 D78 -1.87077 -0.00000 -0.00001 0.00000 -0.00000 -1.87077 D79 -2.66726 -0.00000 -0.00001 -0.00000 -0.00001 -2.66727 D80 0.45732 -0.00000 -0.00001 0.00000 -0.00001 0.45731 D81 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00941 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95245 -0.00000 -0.00002 -0.00000 -0.00002 -2.95247 D86 0.18977 -0.00000 -0.00002 -0.00000 -0.00002 0.18975 D87 0.19970 -0.00000 -0.00002 -0.00000 -0.00002 0.19968 D88 -2.94127 -0.00000 -0.00002 0.00000 -0.00002 -2.94129 D89 -3.13196 -0.00000 -0.00000 0.00000 0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 -0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 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 0.000025 0.000004 NO Predicted change in Energy=-6.353029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730807 5.239315 7.315613 2 9 0 -1.079498 8.016965 3.887060 3 9 0 3.945424 9.708245 4.073046 4 8 0 3.113676 5.632041 4.849713 5 1 0 3.280776 5.418303 3.910066 6 7 0 5.201784 7.490073 0.926817 7 7 0 4.345834 6.050947 2.432727 8 7 0 4.955710 7.084434 3.061156 9 7 0 2.068323 7.504055 8.474342 10 7 0 -0.544666 9.412639 15.371745 11 6 0 4.517540 6.343129 1.156032 12 6 0 5.454990 7.929718 2.148928 13 6 0 4.961421 7.152156 4.512503 14 6 0 3.563676 6.915110 5.054707 15 6 0 2.451253 8.030365 4.957260 16 6 0 1.093626 7.559634 4.619569 17 6 0 0.155053 8.435482 4.211370 18 6 0 0.398033 9.853898 4.350912 19 6 0 1.687884 10.265462 4.332391 20 6 0 2.694997 9.394189 4.474919 21 6 0 3.121735 7.536343 6.307904 22 6 0 2.340412 6.870447 7.370303 23 6 0 1.069809 5.464133 8.881123 24 6 0 1.347522 6.719539 9.346854 25 6 0 0.942856 7.281667 10.650174 26 6 0 0.410086 6.470428 11.660036 27 6 0 0.023788 7.013317 12.874788 28 6 0 0.172652 8.387157 13.098267 29 6 0 0.710442 9.207536 12.100525 30 6 0 1.091126 8.653320 10.888511 31 6 0 -0.223949 8.954234 14.355604 32 1 0 4.136213 5.705670 0.371707 33 1 0 5.982283 8.833463 2.414697 34 1 0 0.856509 6.508458 4.717745 35 1 0 -0.441700 10.492484 4.620354 36 1 0 3.768354 8.308190 6.712435 37 1 0 0.512349 4.671921 9.358883 38 1 0 0.303112 5.402217 11.508116 39 1 0 -0.386412 6.377951 13.651267 40 1 0 0.826403 10.271014 12.275790 41 1 0 1.507950 9.282450 10.111335 42 1 0 5.362881 8.117185 4.807502 43 1 0 5.603934 6.360715 4.906204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231457 0.000000 3 F 5.948959 5.305173 0.000000 4 O 2.854335 4.919072 4.232075 0.000000 5 H 3.745957 5.075979 4.344183 0.978030 0.000000 6 N 7.611196 6.963847 4.049381 4.816803 4.108805 7 N 5.598187 5.951012 4.028251 2.745090 1.927983 8 N 5.648440 6.162425 2.988141 2.949825 2.510387 9 N 2.566246 5.587039 5.268147 4.211310 5.162656 10 N 9.353912 11.581534 12.161781 11.763909 12.726304 11 C 6.850163 6.448805 4.490022 4.014942 3.157466 12 C 6.913931 6.762267 3.023934 4.249154 3.759790 13 C 4.685430 6.134475 2.785492 2.416324 2.488724 14 C 3.358482 4.912897 2.985128 1.375060 1.905431 15 C 3.724357 3.689405 2.414470 2.490447 2.933870 16 C 3.613660 2.338416 3.612197 2.801639 3.142024 17 C 4.725972 1.343298 4.000746 4.125555 4.354801 18 C 5.644477 2.402619 3.561237 5.044561 5.308395 19 C 5.844965 3.593391 2.339709 4.875356 5.119630 20 C 5.124664 4.060682 1.350445 3.803881 4.058308 21 C 2.868187 4.872560 3.223385 2.398489 3.203282 22 C 1.742183 5.014307 4.636924 2.912895 3.868623 23 C 1.714141 6.006424 7.028460 4.523036 5.440761 24 C 2.542422 6.114171 6.595037 4.952397 5.915180 25 C 3.988905 7.097203 7.626422 6.409296 7.373402 26 C 4.704673 8.064105 8.974659 7.375147 8.331258 27 C 6.079920 9.110642 10.005625 8.709602 9.670485 28 C 6.765784 9.303292 9.870851 9.180355 10.143844 29 C 6.299469 8.490132 8.669270 8.434096 9.383417 30 C 4.982993 7.357776 7.463944 7.048824 7.997412 31 C 8.196534 10.545181 11.121295 10.608425 11.571308 32 H 7.363512 6.701003 5.454991 4.593859 3.651621 33 H 7.417003 7.259703 2.768422 4.940376 4.604084 34 H 3.020603 2.591091 4.493960 2.424938 2.778103 35 H 6.291264 2.659455 4.490149 6.026376 6.333139 36 H 3.732750 5.618650 2.992972 3.325675 4.054930 37 H 2.445716 6.607885 8.067877 5.293520 6.157181 38 H 4.431922 8.174901 9.332127 7.230935 8.160705 39 H 6.776401 9.925042 11.027147 9.501281 10.452760 40 H 7.123152 8.892917 8.793748 9.049768 9.977880 41 H 4.920637 6.858421 6.525605 6.602160 7.518662 42 H 5.269225 6.508572 2.253904 3.352111 3.524843 43 H 4.697222 6.960610 3.827632 2.595292 2.697683 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354610 0.000000 9 N 8.172142 6.618133 6.149444 0.000000 10 N 15.664415 14.235033 13.683029 7.618700 0.000000 11 C 1.355069 1.320910 2.090700 7.804106 15.399167 12 C 1.323237 2.200124 1.340129 7.187598 14.595816 13 C 3.609585 2.432505 1.452938 4.918334 12.383453 14 C 4.478108 2.869378 2.437350 3.778470 11.382329 15 C 4.909359 3.725695 3.280595 3.576801 10.924638 16 C 5.524329 4.199437 4.191677 3.976481 11.032993 17 C 6.095209 5.139282 5.118069 4.764566 11.224902 18 C 6.355164 5.807495 5.486877 5.031333 11.069876 19 C 5.625674 5.332501 4.734308 4.992581 11.295085 20 C 4.743276 4.251244 3.527679 4.467741 11.368227 21 C 5.769301 4.326871 3.756202 2.409185 9.955713 22 C 7.077421 5.391934 5.045227 1.301689 8.877472 23 C 9.189593 7.256618 7.183148 2.307332 7.766944 24 C 9.292259 7.565848 7.256871 1.377061 6.865310 25 C 10.617230 8.978941 8.586915 2.459752 5.389527 26 C 11.798391 10.040384 9.745791 3.737216 4.831661 27 C 13.030462 11.342085 10.983455 4.876974 3.509228 28 C 13.200042 11.688758 11.194567 5.074852 2.595162 29 C 12.164439 10.800299 10.209802 4.230236 3.509736 30 C 10.839096 9.426864 8.869267 2.846742 4.832367 31 C 14.557289 13.094541 12.565412 6.476633 1.159973 32 H 2.151206 2.100229 3.131406 8.553540 16.144764 33 H 2.151200 3.228109 2.128583 7.335237 14.519698 34 H 5.849455 4.195952 4.458642 4.070839 11.131275 35 H 7.382791 6.887195 6.570993 5.484902 10.805975 36 H 6.016428 4.872836 4.029793 2.577024 9.736817 37 H 10.051493 8.035481 8.076202 3.350291 7.729566 38 H 11.845675 9.956262 9.789161 4.091147 5.632925 39 H 13.941893 12.180178 11.882249 5.839040 3.492051 40 H 12.477050 11.273032 10.588434 4.863068 3.493076 41 H 10.060437 8.800979 8.150052 2.481221 5.648194 42 H 3.934327 3.308063 2.069320 4.967470 12.172944 43 H 4.156043 2.792286 2.085226 5.151638 12.515873 11 12 13 14 15 11 C 0.000000 12 C 2.093304 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612485 1.517849 0.000000 15 C 4.643882 4.113307 2.696295 1.578219 0.000000 16 C 5.019876 5.026183 3.890673 2.589576 1.476066 17 C 5.722265 5.709535 4.983852 3.826415 2.448061 18 C 6.285149 5.841576 5.305660 4.376425 2.812231 19 C 5.786269 4.941083 4.521190 3.907070 2.443124 20 C 4.862678 3.895185 3.188228 2.690090 1.466996 21 C 5.469353 4.784966 2.599136 1.466882 1.586772 22 C 6.605688 6.171337 3.887939 2.619228 2.679640 23 C 8.505087 8.404247 6.089245 4.792303 4.887805 24 C 8.790920 8.375319 6.051312 4.834472 4.712221 25 C 10.188129 9.646269 7.337346 6.189695 5.936757 26 C 11.279250 10.864702 8.500978 7.333024 7.178229 27 C 12.568700 12.057438 9.712225 8.584528 8.343514 28 C 12.871405 12.165540 9.908222 8.852391 8.461402 29 C 11.936530 11.098551 8.937196 7.939755 7.445965 30 C 10.573479 9.795265 7.608295 6.570247 6.117006 31 C 14.266335 13.501960 11.270412 10.247479 9.815249 32 H 1.080245 3.137527 4.463126 4.870425 5.410231 33 H 3.151425 1.079549 2.875716 4.061944 4.424677 34 H 5.110409 5.455715 4.160142 2.758200 2.217380 35 H 7.335717 6.888155 6.353199 5.387885 3.813753 36 H 5.941074 4.879916 2.756723 2.175000 2.211919 37 H 9.280154 9.328794 7.030875 5.733099 5.866241 38 H 11.216612 10.978366 8.584913 7.386922 7.378035 39 H 13.423146 12.993604 10.616766 9.475895 9.293469 40 H 12.357257 11.377997 9.332431 8.420142 7.824419 41 H 9.894175 8.989379 6.914589 5.949773 5.387210 42 H 4.146699 2.666766 1.086036 2.177897 2.916770 43 H 3.904402 3.175929 1.092796 2.119448 3.567876 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445827 0.000000 19 C 2.785160 2.390197 1.354047 0.000000 20 C 2.439447 2.727617 2.345795 1.339295 0.000000 21 C 2.638985 3.742340 4.076694 3.661513 2.644528 22 C 3.097740 4.147769 4.668034 4.602264 3.857233 23 C 4.748951 5.610016 6.343826 6.642721 6.123823 24 C 4.808061 5.544334 5.973707 6.150956 5.718845 25 C 6.038891 6.588636 6.825974 7.026556 6.757701 26 C 7.156939 7.707730 8.054273 8.350416 8.086724 27 C 8.342162 8.780353 8.992520 9.290760 9.130263 28 C 8.568624 8.887046 8.872336 9.092004 9.040933 29 C 7.669884 7.946275 7.782794 7.900538 7.881825 30 C 6.363631 6.745955 6.682961 6.777746 6.652477 31 C 9.923271 10.164558 10.064299 10.287820 10.312213 32 H 5.544263 6.168024 6.856811 6.517134 5.702510 33 H 5.512084 6.110894 5.997838 4.916303 3.919844 34 H 1.082051 2.112315 3.396577 3.867139 3.430225 35 H 3.310414 2.180515 1.088827 2.160923 3.326601 36 H 3.477729 4.396302 4.396029 3.718048 2.708868 37 H 5.580132 6.386622 7.207339 7.611518 7.135605 38 H 7.261643 7.903488 8.429238 8.778370 8.433434 39 H 9.228134 9.676687 9.959627 10.308099 10.138941 40 H 8.126544 8.297877 7.947401 7.989979 8.069328 41 H 5.770551 6.112060 5.894145 5.864715 5.761141 42 H 4.309608 5.251491 5.279618 4.283273 2.976399 43 H 4.675729 5.871776 6.293813 5.559835 4.224912 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423784 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973820 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493203 5.522118 4.950430 3.765462 2.422087 30 C 5.133515 4.137287 3.768418 2.486354 1.400079 31 C 8.830034 7.727390 6.620012 5.705345 4.229554 32 H 6.294360 7.318603 9.048278 9.452936 10.877876 33 H 5.002231 6.455593 8.792011 8.602587 9.778905 34 H 2.952356 3.060893 4.297654 4.659861 5.983229 35 H 4.927948 5.331184 6.761888 6.306841 6.970300 36 H 1.085131 2.130473 4.480403 3.914640 4.954087 37 H 4.931763 3.482783 1.080100 2.211424 2.943389 38 H 6.288191 4.840227 2.737290 2.738098 2.162792 39 H 8.220338 6.865030 5.070495 4.653082 3.404440 40 H 6.954325 6.157912 5.889746 4.632839 3.404759 41 H 4.485453 3.744865 4.035460 2.679306 2.147746 42 H 2.758862 4.154230 6.485641 6.219506 7.373706 43 H 3.083532 4.120944 6.096074 6.161588 7.454327 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911979 13.226830 13.596526 12.710789 11.338623 33 H 11.050322 12.174979 12.169210 11.033925 9.785775 34 H 6.956734 8.214965 8.615702 7.862048 6.537112 35 H 8.152276 8.969781 8.756988 7.676684 6.709834 36 H 6.255725 7.326191 7.328994 6.260284 4.972552 37 H 2.922394 4.252342 5.282174 5.303549 4.304216 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613897 9.736814 9.785098 8.719074 7.450772 43 H 8.520700 9.749987 10.035695 9.154720 7.836419 31 32 33 34 35 31 C 0.000000 32 H 15.003785 0.000000 33 H 13.457978 4.167118 0.000000 34 H 10.001877 5.503542 6.081385 0.000000 35 H 9.858434 7.869046 6.991769 4.191336 0.000000 36 H 8.647190 6.863911 4.862915 3.961902 5.183869 37 H 6.621749 9.745274 9.770380 5.003147 7.565899 38 H 4.582882 11.781527 11.256852 6.902113 8.596909 39 H 2.675766 14.044672 13.147255 9.020515 9.924204 40 H 2.676336 13.172107 11.220107 8.442853 7.762914 41 H 4.595761 10.703340 8.914005 6.100018 5.951150 42 H 11.094124 5.195806 2.573369 4.785755 6.274570 43 H 11.400952 4.810921 3.530615 4.753461 7.328228 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591748 2.279542 0.000000 39 H 8.314764 4.705620 2.453690 0.000000 40 H 6.592319 6.321140 4.956646 4.303347 0.000000 41 H 4.196562 4.776440 4.296376 4.955385 2.475203 42 H 2.491540 7.490833 8.824430 10.690720 8.999663 43 H 3.228697 6.971557 8.520720 10.600031 9.613846 41 42 43 41 H 0.000000 42 H 6.659504 0.000000 43 H 7.239269 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259635 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9813131973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9471620843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000012 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3328 1223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3240 240. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001261 -0.000000492 -0.000000142 2 9 -0.000000125 -0.000001606 0.000000129 3 9 -0.000001149 0.000001151 -0.000000034 4 8 0.000001233 0.000000527 -0.000000345 5 1 0.000001128 0.000000846 0.000000105 6 7 0.000000295 0.000002212 -0.000000285 7 7 0.000000748 0.000001309 0.000000045 8 7 0.000000170 0.000001642 -0.000000277 9 7 0.000000029 -0.000000012 0.000000174 10 7 -0.000000885 -0.000001850 0.000000225 11 6 0.000000540 0.000001755 0.000000345 12 6 -0.000000293 0.000001928 -0.000000262 13 6 0.000000139 0.000001815 -0.000000155 14 6 -0.000000111 0.000000763 0.000000022 15 6 0.000000196 0.000000295 -0.000000158 16 6 -0.000000237 -0.000000292 -0.000000002 17 6 -0.000000694 -0.000001356 -0.000000004 18 6 -0.000001154 -0.000000450 0.000000083 19 6 -0.000001643 -0.000000279 0.000000114 20 6 -0.000001209 0.000000394 0.000000298 21 6 0.000000204 0.000000641 0.000000049 22 6 0.000000304 0.000000035 0.000000003 23 6 0.000001319 -0.000000636 -0.000000210 24 6 0.000000531 -0.000000585 0.000000007 25 6 0.000000194 -0.000000800 -0.000000054 26 6 0.000000769 -0.000001253 -0.000000157 27 6 0.000000320 -0.000001447 0.000000169 28 6 -0.000000317 -0.000001451 0.000000034 29 6 -0.000000781 -0.000000949 0.000000113 30 6 -0.000000572 -0.000000950 0.000000011 31 6 -0.000000709 -0.000001844 0.000000079 32 1 0.000000961 0.000001443 -0.000000080 33 1 -0.000000754 0.000002295 0.000000060 34 1 0.000000606 -0.000000663 -0.000000083 35 1 -0.000001645 -0.000001415 0.000000272 36 1 -0.000000424 0.000000868 0.000000076 37 1 0.000001673 -0.000000982 -0.000000158 38 1 0.000001299 -0.000001230 -0.000000074 39 1 0.000000790 -0.000001731 -0.000000036 40 1 -0.000001425 -0.000001053 0.000000167 41 1 -0.000000894 -0.000000537 0.000000092 42 1 -0.000000316 0.000001909 0.000000014 43 1 0.000000626 0.000002035 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002295 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000080 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 23 68 DE= -1.86D-11 DEPred=-6.35D-11 R= 2.93D-01 Trust test= 2.93D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00152 0.00226 0.00441 0.01071 Eigenvalues --- 0.01172 0.01331 0.01481 0.01568 0.01782 Eigenvalues --- 0.01823 0.01863 0.01893 0.02022 0.02047 Eigenvalues --- 0.02095 0.02103 0.02151 0.02158 0.02186 Eigenvalues --- 0.02197 0.02212 0.02224 0.02264 0.02349 Eigenvalues --- 0.02434 0.02447 0.02507 0.02567 0.02639 Eigenvalues --- 0.02689 0.03454 0.03833 0.05290 0.05503 Eigenvalues --- 0.05792 0.06018 0.06612 0.07003 0.07500 Eigenvalues --- 0.07756 0.08302 0.09050 0.10351 0.12243 Eigenvalues --- 0.13161 0.13924 0.15582 0.15882 0.15963 Eigenvalues --- 0.15993 0.16000 0.16005 0.16019 0.16094 Eigenvalues --- 0.16687 0.17523 0.17980 0.20093 0.21235 Eigenvalues --- 0.21844 0.22154 0.22596 0.22927 0.23763 Eigenvalues --- 0.24021 0.24267 0.24358 0.24832 0.24987 Eigenvalues --- 0.25012 0.25475 0.25932 0.26276 0.27228 Eigenvalues --- 0.28961 0.29112 0.30500 0.31287 0.32142 Eigenvalues --- 0.32432 0.33227 0.34202 0.34834 0.34955 Eigenvalues --- 0.35020 0.35179 0.35226 0.35346 0.35378 Eigenvalues --- 0.35424 0.35489 0.35638 0.35713 0.35783 Eigenvalues --- 0.35967 0.35983 0.36322 0.40264 0.40575 Eigenvalues --- 0.42069 0.42557 0.43758 0.45452 0.45881 Eigenvalues --- 0.46658 0.47742 0.48232 0.48541 0.49691 Eigenvalues --- 0.50008 0.51373 0.51995 0.52296 0.53792 Eigenvalues --- 0.55051 0.56661 0.57701 0.58222 0.63161 Eigenvalues --- 0.65141 0.66625 1.28074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.67534926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.55182 0.14575 0.30243 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74565 -0.00000 0.00000 -0.00000 0.00000 2.74565 R13 2.45984 0.00000 0.00000 0.00000 0.00000 2.45984 R14 2.60227 -0.00000 0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.98240 -0.00000 -0.00000 -0.00000 -0.00001 2.98240 R22 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78936 R24 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99856 0.00000 0.00000 0.00000 0.00000 2.99857 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 -0.00000 -0.00000 0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 0.00000 -0.00000 0.00000 2.09525 A7 2.27719 0.00000 -0.00000 0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 -0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92402 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 -0.00000 0.00000 -0.00000 1.90534 A21 1.97560 -0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00369 0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 0.00000 -0.00000 0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02313 -0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16535 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 -0.00000 -0.00000 2.04536 A38 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02661 A46 2.12818 0.00000 -0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 0.00000 -0.00000 0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 0.00000 -0.00000 1.94729 A49 1.99239 0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 0.00000 0.00000 2.19504 A51 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 -0.00000 0.00000 0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A60 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 0.00000 -0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 -0.00000 0.00000 -0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 0.00000 0.00000 -0.00739 D4 3.12311 -0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84886 -0.00000 -0.00000 0.00000 -0.00000 -0.84886 D6 1.67852 -0.00000 -0.00000 0.00000 -0.00000 1.67852 D7 2.90044 0.00000 -0.00000 0.00000 0.00000 2.90045 D8 -0.00790 -0.00000 -0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 0.00000 -0.00000 0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 -0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00000 0.00000 3.11766 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 0.00000 -0.00000 0.00000 3.13579 D18 -3.11937 -0.00000 -0.00000 -0.00000 -0.00000 -3.11938 D19 0.02053 -0.00000 -0.00000 -0.00000 -0.00000 0.02052 D20 -0.84138 0.00000 0.00001 -0.00000 0.00001 -0.84137 D21 -2.99579 -0.00000 0.00001 -0.00000 0.00001 -2.99578 D22 1.21452 0.00000 0.00001 -0.00000 0.00001 1.21453 D23 2.27153 0.00000 0.00001 -0.00000 0.00001 2.27154 D24 0.11712 0.00000 0.00001 -0.00000 0.00001 0.11713 D25 -1.95576 0.00000 0.00001 -0.00000 0.00001 -1.95574 D26 -0.00346 0.00000 -0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 -0.00000 0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 -0.00000 -0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 -0.00000 -0.00000 -0.00001 -1.30600 D32 -2.61178 -0.00000 -0.00000 -0.00000 -0.00001 -2.61179 D33 -2.99333 0.00000 -0.00000 -0.00000 -0.00000 -2.99333 D34 0.80563 0.00000 -0.00000 -0.00000 -0.00001 0.80562 D35 -0.50015 -0.00000 -0.00000 -0.00000 -0.00001 -0.50016 D36 -0.89629 0.00000 -0.00000 -0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 -0.00000 -0.00000 -0.00001 2.90266 D38 1.59689 -0.00000 -0.00000 -0.00000 -0.00001 1.59688 D39 -0.03237 0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58343 0.00000 0.00000 -0.00000 -0.00000 -2.58344 D41 2.44211 -0.00000 0.00000 0.00000 0.00001 2.44211 D42 -0.10896 -0.00000 0.00000 -0.00000 -0.00000 -0.10896 D43 0.08146 -0.00000 -0.00000 -0.00000 -0.00000 0.08146 D44 2.67880 -0.00000 -0.00000 0.00000 -0.00000 2.67880 D45 -2.40038 0.00000 -0.00000 0.00000 -0.00000 -2.40038 D46 0.19696 0.00000 0.00000 0.00000 0.00000 0.19696 D47 -2.87259 -0.00000 -0.00001 -0.00001 -0.00002 -2.87260 D48 0.28532 -0.00000 -0.00001 -0.00001 -0.00002 0.28530 D49 -0.25155 0.00000 -0.00001 -0.00000 -0.00001 -0.25156 D50 2.90636 0.00000 -0.00000 -0.00000 -0.00001 2.90635 D51 2.31321 -0.00000 -0.00001 -0.00001 -0.00002 2.31319 D52 -0.81207 -0.00000 -0.00001 -0.00001 -0.00002 -0.81209 D53 0.01595 0.00000 0.00001 0.00001 0.00002 0.01597 D54 3.06217 -0.00000 0.00001 0.00001 0.00002 3.06219 D55 -2.55520 0.00000 0.00001 0.00000 0.00001 -2.55518 D56 0.49103 -0.00000 0.00001 0.00000 0.00001 0.49103 D57 1.16961 0.00000 0.00001 0.00001 0.00002 1.16963 D58 -2.06736 0.00000 0.00001 0.00001 0.00002 -2.06734 D59 -0.23757 0.00000 0.00000 0.00000 0.00001 -0.23756 D60 -2.57426 0.00000 0.00000 0.00000 0.00001 -2.57425 D61 2.28079 -0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12857 0.00000 0.00000 0.00000 0.00000 3.12858 D64 -0.20735 -0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85084 -0.00000 0.00000 0.00000 0.00000 -2.85083 D68 0.45755 0.00000 0.00000 0.00000 0.00001 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49326 0.00000 0.00000 0.00000 0.00001 -2.49325 D71 -0.24881 -0.00000 -0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00000 -0.00001 2.71496 D73 2.79694 -0.00000 -0.00001 -0.00000 -0.00001 2.79693 D74 -0.24643 0.00000 -0.00000 -0.00000 -0.00000 -0.24643 D75 -0.04919 0.00000 0.00000 -0.00000 -0.00000 -0.04919 D76 3.07539 0.00000 -0.00000 -0.00000 -0.00000 3.07538 D77 1.28783 -0.00000 -0.00000 -0.00000 -0.00001 1.28783 D78 -1.87077 -0.00000 -0.00000 -0.00000 -0.00001 -1.87078 D79 -2.66727 0.00000 0.00000 -0.00000 -0.00000 -2.66727 D80 0.45731 -0.00000 -0.00000 -0.00000 -0.00000 0.45731 D81 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95247 0.00000 0.00000 0.00000 0.00000 -2.95246 D86 0.18975 0.00000 0.00000 0.00000 0.00000 0.18976 D87 0.19968 0.00000 0.00000 0.00000 0.00000 0.19968 D88 -2.94129 -0.00000 -0.00000 0.00000 0.00000 -2.94128 D89 -3.13196 -0.00000 -0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D91 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13395 0.00000 0.00000 0.00000 0.00000 3.13396 D94 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 -0.00000 0.00000 -0.00703 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12477 -0.00000 -0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.513001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730800 5.239318 7.315607 2 9 0 -1.079509 8.016971 3.887080 3 9 0 3.945412 9.708246 4.073020 4 8 0 3.113676 5.632042 4.849710 5 1 0 3.280777 5.418304 3.910064 6 7 0 5.201809 7.490058 0.926817 7 7 0 4.345838 6.050945 2.432728 8 7 0 4.955715 7.084432 3.061156 9 7 0 2.068320 7.504057 8.474338 10 7 0 -0.544657 9.412636 15.371748 11 6 0 4.517555 6.343119 1.156033 12 6 0 5.455008 7.929708 2.148927 13 6 0 4.961419 7.152162 4.512503 14 6 0 3.563673 6.915114 5.054703 15 6 0 2.451251 8.030364 4.957253 16 6 0 1.093622 7.559635 4.619566 17 6 0 0.155044 8.435485 4.211383 18 6 0 0.398025 9.853901 4.350936 19 6 0 1.687875 10.265462 4.332403 20 6 0 2.694992 9.394190 4.474914 21 6 0 3.121731 7.536346 6.307900 22 6 0 2.340408 6.870449 7.370298 23 6 0 1.069804 5.464136 8.881117 24 6 0 1.347517 6.719541 9.346850 25 6 0 0.942853 7.281668 10.650171 26 6 0 0.410088 6.470428 11.660034 27 6 0 0.023792 7.013316 12.874787 28 6 0 0.172655 8.387156 13.098266 29 6 0 0.710439 9.207536 12.100523 30 6 0 1.091121 8.653321 10.888508 31 6 0 -0.223944 8.954232 14.355605 32 1 0 4.136231 5.705658 0.371708 33 1 0 5.982305 8.833451 2.414695 34 1 0 0.856507 6.508457 4.717733 35 1 0 -0.441704 10.492484 4.620397 36 1 0 3.768348 8.308195 6.712432 37 1 0 0.512342 4.671925 9.358877 38 1 0 0.303116 5.402216 11.508114 39 1 0 -0.386404 6.377949 13.651267 40 1 0 0.826399 10.271014 12.275788 41 1 0 1.507942 9.282452 10.111331 42 1 0 5.362875 8.117193 4.807499 43 1 0 5.603933 6.360724 4.906210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231443 0.000000 3 F 5.948966 5.305169 0.000000 4 O 2.854334 4.919080 4.232076 0.000000 5 H 3.745956 5.075992 4.344180 0.978030 0.000000 6 N 7.611201 6.963890 4.049381 4.816806 4.108807 7 N 5.598185 5.951033 4.028244 2.745088 1.927982 8 N 5.648441 6.162444 2.988140 2.949826 2.510388 9 N 2.566246 5.587025 5.268162 4.211310 5.162656 10 N 9.353913 11.581517 12.161799 11.763909 12.726305 11 C 6.850163 6.448839 4.490016 4.014942 3.157466 12 C 6.913936 6.762300 3.023940 4.249157 3.759792 13 C 4.685431 6.134482 2.785495 2.416325 2.488725 14 C 3.358482 4.912899 2.985132 1.375060 1.905431 15 C 3.724356 3.689406 2.414471 2.490446 2.933868 16 C 3.613655 2.338416 3.612194 2.801642 3.142028 17 C 4.725960 1.343298 4.000744 4.125561 4.354811 18 C 5.644461 2.402620 3.561236 5.044564 5.308404 19 C 5.844953 3.593389 2.339710 4.875356 5.119634 20 C 5.124662 4.060682 1.350445 3.803883 4.058309 21 C 2.868188 4.872555 3.223397 2.398490 3.203282 22 C 1.742183 5.014295 4.636936 2.912895 3.868623 23 C 1.714141 6.006406 7.028470 4.523035 5.440760 24 C 2.542423 6.114154 6.595051 4.952397 5.915180 25 C 3.988906 7.097184 7.626438 6.409296 7.373402 26 C 4.704674 8.064088 8.974674 7.375146 8.331258 27 C 6.079920 9.110625 10.005642 8.709602 9.670485 28 C 6.765785 9.303274 9.870869 9.180356 10.143844 29 C 6.299469 8.490112 8.669288 8.434096 9.383418 30 C 4.982994 7.357756 7.463961 7.048825 7.997413 31 C 8.196535 10.545164 11.121314 10.608425 11.571309 32 H 7.363511 6.701041 5.454982 4.593859 3.651621 33 H 7.417009 7.259737 2.768436 4.940379 4.604086 34 H 3.020604 2.591092 4.493955 2.424940 2.778102 35 H 6.291239 2.659458 4.490149 6.026376 6.333147 36 H 3.732751 5.618643 2.992991 3.325676 4.054930 37 H 2.445716 6.607865 8.067886 5.293519 6.157181 38 H 4.431922 8.174886 9.332140 7.230934 8.160704 39 H 6.776402 9.925026 11.027163 9.501281 10.452759 40 H 7.123152 8.892897 8.793768 9.049769 9.977881 41 H 4.920637 6.858400 6.525623 6.602160 7.518663 42 H 5.269226 6.508574 2.253910 3.352112 3.524844 43 H 4.697223 6.960617 3.827637 2.595293 2.697687 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172150 6.618133 6.149446 0.000000 10 N 15.664425 14.235032 13.683030 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804110 15.399172 12 C 1.323237 2.200124 1.340129 7.187605 14.595823 13 C 3.609586 2.432505 1.452938 4.918333 12.383450 14 C 4.478113 2.869376 2.437351 3.778471 11.382329 15 C 4.909371 3.725693 3.280597 3.576804 10.924644 16 C 5.524350 4.199443 4.191685 3.976480 11.032995 17 C 6.095248 5.139299 5.118086 4.764553 11.224890 18 C 6.355210 5.807515 5.486896 5.031312 11.069853 19 C 5.625711 5.332512 4.734322 4.992567 11.295072 20 C 4.743295 4.251247 3.527685 4.467741 11.368230 21 C 5.769309 4.326871 3.756205 2.409185 9.955712 22 C 7.077428 5.391933 5.045229 1.301689 8.877472 23 C 9.189599 7.256616 7.183148 2.307332 7.766944 24 C 9.292267 7.565846 7.256872 1.377061 6.865310 25 C 10.617239 8.978940 8.586915 2.459752 5.389527 26 C 11.798398 10.040382 9.745791 3.737215 4.831661 27 C 13.030470 11.342083 10.983455 4.876974 3.509228 28 C 13.200052 11.688757 11.194568 5.074852 2.595162 29 C 12.164450 10.800298 10.209804 4.230236 3.509736 30 C 10.839106 9.426864 8.869269 2.846742 4.832367 31 C 14.557299 13.094540 12.565413 6.476633 1.159973 32 H 2.151206 2.100229 3.131406 8.553543 16.144769 33 H 2.151200 3.228109 2.128582 7.335246 14.519707 34 H 5.849465 4.195950 4.458644 4.070846 11.131287 35 H 7.382841 6.887215 6.571011 5.484868 10.805934 36 H 6.016436 4.872837 4.029796 2.577023 9.736815 37 H 10.051498 8.035479 8.076203 3.350290 7.729567 38 H 11.845680 9.956259 9.789159 4.091146 5.632925 39 H 13.941899 12.180175 11.882248 5.839040 3.492052 40 H 12.477062 11.273032 10.588437 4.863069 3.493076 41 H 10.060449 8.800979 8.150055 2.481221 5.648194 42 H 3.934328 3.308063 2.069320 4.967469 12.172940 43 H 4.156040 2.792289 2.085225 5.151632 12.515863 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054220 3.612490 1.517850 0.000000 15 C 4.643887 4.113318 2.696292 1.578215 0.000000 16 C 5.019890 5.026201 3.890675 2.589576 1.476067 17 C 5.722295 5.709566 4.983857 3.826417 2.448062 18 C 6.285183 5.841613 5.305664 4.376424 2.812230 19 C 5.786294 4.941114 4.521191 3.907067 2.443121 20 C 4.862689 3.895204 3.188228 2.690089 1.466997 21 C 5.469356 4.784974 2.599135 1.466883 1.586773 22 C 6.605690 6.171344 3.887938 2.619228 2.679641 23 C 8.505089 8.404252 6.089244 4.792303 4.887805 24 C 8.790923 8.375326 6.051311 4.834472 4.712223 25 C 10.188132 9.646276 7.337344 6.189695 5.936761 26 C 11.279253 10.864708 8.500975 7.333024 7.178233 27 C 12.568703 12.057444 9.712221 8.584528 8.343518 28 C 12.871410 12.165548 9.908219 8.852391 8.461406 29 C 11.936535 11.098560 8.937194 7.939756 7.445969 30 C 10.573484 9.795274 7.608293 6.570248 6.117010 31 C 14.266339 13.501968 11.270409 10.247479 9.815255 32 H 1.080245 3.137527 4.463125 4.870425 5.410234 33 H 3.151424 1.079549 2.875715 4.061950 4.424691 34 H 5.110413 5.455724 4.160142 2.758199 2.217381 35 H 7.335755 6.888193 6.353199 5.387880 3.813751 36 H 5.941078 4.879923 2.756722 2.175002 2.211920 37 H 9.280155 9.328798 7.030875 5.733100 5.866240 38 H 11.216612 10.978369 8.584910 7.386922 7.378037 39 H 13.423149 12.993609 10.616762 9.475895 9.293474 40 H 12.357263 11.378007 9.332429 8.420143 7.824424 41 H 9.894181 8.989390 6.914587 5.949774 5.387214 42 H 4.146698 2.666766 1.086036 2.177896 2.916766 43 H 3.904402 3.175925 1.092796 2.119448 3.567872 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785158 2.390196 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638986 3.742334 4.076683 3.661504 2.644528 22 C 3.097738 4.147758 4.668017 4.602251 3.857233 23 C 4.748947 5.610001 6.343805 6.642706 6.123821 24 C 4.808060 5.544319 5.973684 6.150941 5.718845 25 C 6.038890 6.588621 6.825949 7.026541 6.757702 26 C 7.156939 7.707717 8.054250 8.350401 8.086725 27 C 8.342163 8.780340 8.992498 9.290746 9.130265 28 C 8.568625 8.887032 8.872312 9.091990 9.040935 29 C 7.669884 7.946260 7.782768 7.900523 7.881827 30 C 6.363630 6.745939 6.682935 6.777730 6.652478 31 C 9.923273 10.164545 10.064276 10.287806 10.312216 32 H 5.544276 6.168055 6.856847 6.517159 5.702520 33 H 5.512103 6.110927 5.997877 4.916338 3.919867 34 H 1.082051 2.112315 3.396578 3.867136 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326601 36 H 3.477728 4.396296 4.396015 3.718038 2.708868 37 H 5.580128 6.386606 7.207317 7.611503 7.135603 38 H 7.261643 7.903476 8.429217 8.778357 8.433435 39 H 9.228136 9.676675 9.959605 10.308085 10.138943 40 H 8.126544 8.297862 7.947375 7.989964 8.069330 41 H 5.770549 6.112043 5.894117 5.864698 5.761143 42 H 4.309607 5.251491 5.279615 4.283269 2.976396 43 H 4.675731 5.871780 6.293814 5.559833 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028238 2.508316 1.400633 27 C 7.279752 5.973819 4.409479 3.779536 2.421901 28 C 7.451845 6.309451 5.208960 4.270172 2.794366 29 C 6.493203 5.522119 4.950430 3.765462 2.422087 30 C 5.133515 4.137287 3.768418 2.486353 1.400079 31 C 8.830034 7.727390 6.620013 5.705345 4.229554 32 H 6.294363 7.318605 9.048278 9.452939 10.877879 33 H 5.002240 6.455602 8.792017 8.602595 9.778914 34 H 2.952360 3.060899 4.297658 4.659868 5.983237 35 H 4.927930 5.331157 6.761854 6.306804 6.970259 36 H 1.085131 2.130473 4.480403 3.914639 4.954086 37 H 4.931762 3.482783 1.080100 2.211423 2.943389 38 H 6.288190 4.840226 2.737291 2.738098 2.162792 39 H 8.220337 6.865029 5.070496 4.653082 3.404440 40 H 6.954325 6.157913 5.889746 4.632839 3.404759 41 H 4.485453 3.744865 4.035459 2.679306 2.147746 42 H 2.758861 4.154229 6.485641 6.219505 7.373704 43 H 3.083529 4.120941 6.096071 6.161583 7.454321 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719864 2.453844 1.435189 2.454105 3.720310 32 H 11.911982 13.226833 13.596530 12.710794 11.338628 33 H 11.050329 12.174986 12.169219 11.033937 9.785787 34 H 6.956743 8.214976 8.615712 7.862057 6.537120 35 H 8.152238 8.969741 8.756946 7.676640 6.709790 36 H 6.255723 7.326188 7.328992 6.260283 4.972551 37 H 2.922395 4.252343 5.282174 5.303549 4.304215 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613894 9.736812 9.785096 8.719071 7.450771 43 H 8.520693 9.749979 10.035686 9.154712 7.836413 31 32 33 34 35 31 C 0.000000 32 H 15.003790 0.000000 33 H 13.457988 4.167118 0.000000 34 H 10.001888 5.503545 6.081396 0.000000 35 H 9.858393 7.869088 6.991810 4.191336 0.000000 36 H 8.647188 6.863914 4.862925 3.961906 5.183847 37 H 6.621749 9.745274 9.770386 5.003151 7.565864 38 H 4.582882 11.781527 11.256857 6.902122 8.596873 39 H 2.675766 14.044675 13.147262 9.020526 9.924166 40 H 2.676336 13.172113 11.220120 8.442863 7.762869 41 H 4.595761 10.703345 8.914018 6.100025 5.951105 42 H 11.094121 5.195805 2.573369 4.785754 6.274564 43 H 11.400943 4.810921 3.530608 4.753462 7.328224 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591746 2.279544 0.000000 39 H 8.314761 4.705622 2.453690 0.000000 40 H 6.592318 6.321139 4.956646 4.303347 0.000000 41 H 4.196561 4.776439 4.296375 4.955385 2.475203 42 H 2.491539 7.490833 8.824427 10.690717 8.999661 43 H 3.228692 6.971555 8.520713 10.600022 9.613838 41 42 43 41 H 0.000000 42 H 6.659503 0.000000 43 H 7.239263 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259632 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9810050590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9468539563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000009 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2857 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1987 744. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001415 -0.000000200 -0.000000068 2 9 -0.000000321 -0.000001648 0.000000041 3 9 -0.000001256 0.000001133 0.000000154 4 8 0.000001090 0.000000654 -0.000000169 5 1 0.000001145 0.000000801 -0.000000080 6 7 -0.000000131 0.000002064 -0.000000015 7 7 0.000000798 0.000001365 -0.000000053 8 7 0.000000285 0.000001717 -0.000000050 9 7 0.000000157 -0.000000102 -0.000000151 10 7 -0.000000948 -0.000001889 0.000000208 11 6 0.000000688 0.000001685 -0.000000151 12 6 -0.000000294 0.000002075 -0.000000179 13 6 0.000000317 0.000001740 -0.000000099 14 6 0.000000333 0.000000625 0.000000094 15 6 -0.000000396 0.000000513 0.000000025 16 6 0.000000027 -0.000000501 0.000000083 17 6 -0.000000424 -0.000001026 0.000000119 18 6 -0.000001417 -0.000000937 0.000000114 19 6 -0.000001436 0.000000094 0.000000105 20 6 -0.000000970 0.000000105 0.000000082 21 6 0.000000046 0.000000622 -0.000000129 22 6 0.000000326 0.000000098 -0.000000033 23 6 0.000001125 -0.000000816 -0.000000093 24 6 0.000000531 -0.000000607 -0.000000027 25 6 0.000000217 -0.000000891 0.000000014 26 6 0.000000641 -0.000001297 0.000000057 27 6 0.000000374 -0.000001472 0.000000034 28 6 -0.000000382 -0.000001355 0.000000133 29 6 -0.000000825 -0.000001074 0.000000144 30 6 -0.000000520 -0.000000665 0.000000118 31 6 -0.000000536 -0.000001853 -0.000000150 32 1 0.000000940 0.000001437 -0.000000077 33 1 -0.000000770 0.000002324 0.000000029 34 1 0.000000586 -0.000000550 0.000000002 35 1 -0.000001685 -0.000001331 0.000000082 36 1 -0.000000415 0.000000841 0.000000013 37 1 0.000001653 -0.000001032 -0.000000110 38 1 0.000001273 -0.000001250 -0.000000095 39 1 0.000000765 -0.000001757 -0.000000069 40 1 -0.000001396 -0.000001042 0.000000140 41 1 -0.000000881 -0.000000535 0.000000113 42 1 -0.000000338 0.000001888 -0.000000013 43 1 0.000000611 0.000002048 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000063 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 69 DE= -2.00D-11 DEPred=-1.51D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00192 0.00247 0.00615 0.00928 Eigenvalues --- 0.01096 0.01428 0.01535 0.01563 0.01784 Eigenvalues --- 0.01857 0.01884 0.01979 0.02023 0.02053 Eigenvalues --- 0.02102 0.02127 0.02151 0.02158 0.02186 Eigenvalues --- 0.02198 0.02212 0.02226 0.02269 0.02350 Eigenvalues --- 0.02379 0.02449 0.02514 0.02543 0.02640 Eigenvalues --- 0.02723 0.03648 0.03866 0.05297 0.05462 Eigenvalues --- 0.05812 0.06076 0.06610 0.07010 0.07506 Eigenvalues --- 0.07608 0.08248 0.08976 0.09659 0.12091 Eigenvalues --- 0.13008 0.14635 0.15603 0.15899 0.15967 Eigenvalues --- 0.16000 0.16005 0.16007 0.16021 0.16098 Eigenvalues --- 0.16530 0.17580 0.17895 0.19751 0.21283 Eigenvalues --- 0.21943 0.22267 0.22642 0.22907 0.23798 Eigenvalues --- 0.24069 0.24239 0.24456 0.24599 0.24997 Eigenvalues --- 0.25009 0.25127 0.25960 0.26450 0.27015 Eigenvalues --- 0.27253 0.29743 0.30164 0.30701 0.31614 Eigenvalues --- 0.32340 0.33291 0.34370 0.34728 0.34981 Eigenvalues --- 0.35059 0.35186 0.35227 0.35348 0.35372 Eigenvalues --- 0.35427 0.35481 0.35655 0.35668 0.35783 Eigenvalues --- 0.35963 0.35976 0.36095 0.40142 0.40727 Eigenvalues --- 0.42084 0.42550 0.43559 0.45810 0.46431 Eigenvalues --- 0.46673 0.47823 0.48307 0.48918 0.49827 Eigenvalues --- 0.50520 0.50867 0.51795 0.52378 0.53693 Eigenvalues --- 0.54601 0.56677 0.57657 0.58229 0.63371 Eigenvalues --- 0.65108 0.65722 1.28224 Eigenvalue 1 is 7.43D-05 Eigenvector: D88 D87 D86 D85 D76 1 -0.42170 -0.40520 -0.39964 -0.38314 -0.17609 D80 D75 D78 D57 D79 1 -0.16358 -0.15414 -0.14646 -0.14455 -0.14163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.38800723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14134 0.85866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 0.00000 0.00000 -0.00000 0.00000 2.53847 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 0.00000 0.00000 -0.00000 0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74565 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45984 -0.00000 -0.00000 0.00000 0.00000 2.45984 R14 2.60227 0.00000 0.00000 -0.00000 0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 -0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 -0.00000 0.00001 -0.00000 0.00000 2.98240 R22 2.77201 -0.00000 -0.00000 0.00000 -0.00000 2.77201 R23 2.78936 -0.00000 -0.00000 0.00000 0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99857 0.00000 -0.00000 0.00000 0.00000 2.99857 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 -0.00000 0.00000 0.00000 2.73222 R29 2.55878 0.00000 0.00000 -0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 -0.00000 0.00000 0.00000 0.00000 2.79180 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 -0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R41 2.64531 -0.00000 0.00000 -0.00000 0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 -0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 -0.00000 -0.00000 0.00000 -0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 0.00000 0.00000 2.09525 A7 2.27719 0.00000 0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 -0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21302 0.00000 -0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 0.00000 0.00000 1.92403 A16 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90543 A18 1.96291 0.00000 0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 0.00000 -0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A23 2.00859 -0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 0.00000 0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 0.00000 -0.00000 0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 0.00000 0.00000 2.16536 A28 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09764 0.00000 -0.00000 0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10706 0.00000 -0.00000 0.00000 -0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A36 2.08462 0.00000 0.00000 -0.00000 0.00000 2.08462 A37 2.04536 -0.00000 0.00000 -0.00000 0.00000 2.04537 A38 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05968 A39 2.16492 0.00000 -0.00000 0.00000 0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 0.00000 -0.00000 2.11429 A41 2.05770 -0.00000 -0.00000 0.00000 0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11162 0.00000 0.00000 -0.00000 0.00000 2.11162 A44 2.19298 0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 -0.00000 -0.00000 0.00000 0.00000 2.02662 A46 2.12818 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 0.00000 0.00000 1.92587 A48 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 0.00000 -0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 -0.00000 0.00000 0.00000 1.93172 A53 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 0.00000 0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 0.00000 0.00000 2.11809 A59 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 0.00000 0.00000 2.09892 A66 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 0.00000 0.00000 2.09354 A70 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 0.00000 0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08011 0.00000 0.00000 -0.00000 0.00000 2.08011 A75 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 -0.00000 0.00000 0.00000 3.14164 A77 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13184 0.00000 0.00000 -0.00000 -0.00000 3.13183 D3 -0.00739 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D4 3.12311 -0.00000 0.00000 -0.00000 -0.00000 3.12311 D5 -0.84886 0.00000 0.00000 -0.00001 -0.00001 -0.84887 D6 1.67852 -0.00000 0.00000 -0.00001 -0.00001 1.67850 D7 2.90045 -0.00000 -0.00000 -0.00001 -0.00001 2.90044 D8 -0.00790 0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D10 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 0.00000 -0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11766 -0.00000 -0.00000 0.00001 0.00000 3.11766 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 -0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11938 0.00000 0.00000 -0.00001 -0.00000 -3.11938 D19 0.02052 0.00000 0.00000 -0.00001 -0.00000 0.02052 D20 -0.84137 -0.00000 -0.00001 0.00003 0.00002 -0.84135 D21 -2.99578 0.00000 -0.00001 0.00003 0.00002 -2.99576 D22 1.21453 -0.00000 -0.00001 0.00003 0.00002 1.21455 D23 2.27154 -0.00000 -0.00001 0.00003 0.00002 2.27156 D24 0.11713 -0.00000 -0.00001 0.00003 0.00002 0.11715 D25 -1.95574 -0.00000 -0.00001 0.00003 0.00002 -1.95572 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 0.00000 0.00000 -3.12992 D28 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 0.00000 0.00000 -0.00001 -0.00001 1.17822 D31 -1.30600 0.00000 0.00000 -0.00001 -0.00001 -1.30601 D32 -2.61179 0.00000 0.00001 -0.00001 -0.00001 -2.61179 D33 -2.99333 -0.00000 0.00000 -0.00001 -0.00001 -2.99334 D34 0.80562 -0.00000 0.00000 -0.00001 -0.00001 0.80561 D35 -0.50016 0.00000 0.00001 -0.00001 -0.00000 -0.50016 D36 -0.89629 -0.00000 0.00000 -0.00001 -0.00001 -0.89630 D37 2.90266 0.00000 0.00000 -0.00001 -0.00001 2.90266 D38 1.59688 0.00000 0.00001 -0.00001 -0.00001 1.59688 D39 -0.03236 0.00000 -0.00000 0.00001 0.00000 -0.03236 D40 -2.58344 0.00000 0.00000 -0.00000 0.00000 -2.58344 D41 2.44211 -0.00000 -0.00001 0.00001 0.00000 2.44212 D42 -0.10896 -0.00000 0.00000 0.00000 0.00000 -0.10896 D43 0.08146 -0.00000 0.00000 -0.00001 -0.00000 0.08145 D44 2.67880 -0.00000 0.00000 -0.00001 -0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 -0.00000 -0.00000 -2.40039 D46 0.19696 -0.00000 -0.00000 -0.00000 -0.00001 0.19696 D47 -2.87260 0.00000 0.00001 -0.00002 -0.00000 -2.87261 D48 0.28530 0.00000 0.00001 -0.00002 -0.00000 0.28530 D49 -0.25156 0.00000 0.00001 -0.00001 -0.00000 -0.25156 D50 2.90635 -0.00000 0.00001 -0.00001 -0.00000 2.90635 D51 2.31319 0.00000 0.00002 -0.00002 -0.00000 2.31319 D52 -0.81209 0.00000 0.00001 -0.00002 -0.00000 -0.81209 D53 0.01597 -0.00000 -0.00002 0.00002 0.00001 0.01598 D54 3.06219 -0.00000 -0.00001 0.00002 0.00001 3.06220 D55 -2.55518 -0.00000 -0.00001 0.00002 0.00001 -2.55518 D56 0.49103 -0.00000 -0.00001 0.00001 0.00000 0.49104 D57 1.16963 -0.00000 -0.00002 0.00003 0.00001 1.16964 D58 -2.06734 -0.00000 -0.00002 0.00002 0.00001 -2.06733 D59 -0.23756 0.00000 -0.00001 0.00001 0.00000 -0.23756 D60 -2.57425 -0.00000 -0.00001 0.00001 0.00000 -2.57425 D61 2.28078 0.00000 0.00000 -0.00000 0.00000 2.28078 D62 -0.05591 0.00000 0.00000 -0.00000 -0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 0.00000 0.00000 3.12858 D64 -0.20734 -0.00000 -0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 -0.00000 -0.00000 0.00000 0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 0.00000 0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 -0.00000 -0.00000 -2.85084 D68 0.45756 -0.00000 -0.00001 0.00000 -0.00000 0.45756 D69 0.48154 -0.00000 -0.00000 0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 -0.00001 0.00001 -0.00000 -2.49325 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71496 0.00000 0.00001 -0.00000 0.00000 2.71496 D73 2.79693 -0.00000 0.00001 -0.00001 -0.00001 2.79693 D74 -0.24643 0.00000 0.00000 -0.00001 -0.00001 -0.24644 D75 -0.04919 -0.00000 0.00000 0.00000 0.00000 -0.04919 D76 3.07538 -0.00000 0.00000 -0.00000 -0.00000 3.07538 D77 1.28783 -0.00000 0.00000 -0.00000 0.00000 1.28783 D78 -1.87078 -0.00000 0.00000 -0.00001 -0.00000 -1.87078 D79 -2.66727 -0.00000 0.00000 0.00000 0.00000 -2.66727 D80 0.45731 -0.00000 0.00000 -0.00001 -0.00000 0.45730 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13872 0.00000 -0.00000 0.00001 0.00001 3.13872 D83 -3.12206 0.00000 -0.00000 0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 -0.00000 0.00000 0.00000 0.00941 D85 -2.95246 -0.00000 -0.00000 -0.00001 -0.00001 -2.95247 D86 0.18976 -0.00000 -0.00000 -0.00001 -0.00001 0.18974 D87 0.19968 -0.00000 -0.00000 -0.00001 -0.00001 0.19967 D88 -2.94128 -0.00000 -0.00000 -0.00001 -0.00002 -2.94130 D89 -3.13196 0.00000 0.00000 -0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00902 0.00000 -0.00000 -0.00000 -0.00000 0.00901 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D94 -0.00642 -0.00000 -0.00000 0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 -0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 0.00000 0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 -0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 -0.00000 0.00000 0.00000 -3.13986 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00445 D105 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.229274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730801 5.239322 7.315606 2 9 0 -1.079517 8.016964 3.887080 3 9 0 3.945398 9.708249 4.073005 4 8 0 3.113679 5.632046 4.849713 5 1 0 3.280773 5.418311 3.910065 6 7 0 5.201838 7.490038 0.926815 7 7 0 4.345835 6.050949 2.432734 8 7 0 4.955719 7.084434 3.061157 9 7 0 2.068311 7.504064 8.474335 10 7 0 -0.544636 9.412628 15.371760 11 6 0 4.517569 6.343109 1.156038 12 6 0 5.455030 7.929694 2.148925 13 6 0 4.961415 7.152176 4.512504 14 6 0 3.563669 6.915120 5.054703 15 6 0 2.451244 8.030368 4.957248 16 6 0 1.093616 7.559634 4.619562 17 6 0 0.155037 8.435481 4.211379 18 6 0 0.398013 9.853899 4.350930 19 6 0 1.687863 10.265464 4.332398 20 6 0 2.694980 9.394192 4.474906 21 6 0 3.121724 7.536354 6.307898 22 6 0 2.340400 6.870456 7.370295 23 6 0 1.069801 5.464140 8.881114 24 6 0 1.347512 6.719545 9.346848 25 6 0 0.942849 7.281669 10.650171 26 6 0 0.410075 6.470428 11.660029 27 6 0 0.023784 7.013314 12.874785 28 6 0 0.172662 8.387151 13.098272 29 6 0 0.710455 9.207532 12.100534 30 6 0 1.091131 8.653320 10.888516 31 6 0 -0.223930 8.954223 14.355615 32 1 0 4.136243 5.705645 0.371717 33 1 0 5.982336 8.833433 2.414691 34 1 0 0.856505 6.508456 4.717731 35 1 0 -0.441719 10.492478 4.620391 36 1 0 3.768339 8.308203 6.712431 37 1 0 0.512343 4.671927 9.358874 38 1 0 0.303092 5.402220 11.508103 39 1 0 -0.386418 6.377946 13.651261 40 1 0 0.826426 10.271007 12.275805 41 1 0 1.507958 9.282451 10.111342 42 1 0 5.362861 8.117213 4.807495 43 1 0 5.603934 6.360746 4.906220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231441 0.000000 3 F 5.948968 5.305166 0.000000 4 O 2.854332 4.919084 4.232075 0.000000 5 H 3.745952 5.075988 4.344174 0.978029 0.000000 6 N 7.611206 6.963924 4.049396 4.816810 4.108810 7 N 5.598176 5.951032 4.028236 2.745082 1.927977 8 N 5.648440 6.162454 2.988142 2.949826 2.510389 9 N 2.566247 5.587021 5.268169 4.211310 5.162654 10 N 9.353914 11.581530 12.161812 11.763908 12.726302 11 C 6.850160 6.448856 4.490016 4.014941 3.157464 12 C 6.913941 6.762330 3.023959 4.249161 3.759794 13 C 4.685430 6.134483 2.785492 2.416326 2.488730 14 C 3.358480 4.912900 2.985133 1.375060 1.905430 15 C 3.724356 3.689406 2.414470 2.490448 2.933863 16 C 3.613656 2.338416 3.612192 2.801645 3.142022 17 C 4.725959 1.343298 4.000740 4.125564 4.354806 18 C 5.644462 2.402620 3.561235 5.044567 5.308399 19 C 5.844954 3.593390 2.339709 4.875359 5.119631 20 C 5.124662 4.060681 1.350445 3.803883 4.058304 21 C 2.868188 4.872553 3.223401 2.398490 3.203280 22 C 1.742183 5.014290 4.636940 2.912895 3.868620 23 C 1.714141 6.006401 7.028473 4.523033 5.440756 24 C 2.542423 6.114150 6.595057 4.952396 5.915177 25 C 3.988906 7.097184 7.626447 6.409295 7.373399 26 C 4.704673 8.064080 8.974682 7.375145 8.331254 27 C 6.079920 9.110622 10.005652 8.709600 9.670482 28 C 6.765786 9.303282 9.870881 9.180355 10.143841 29 C 6.299471 8.490128 8.669302 8.434097 9.383417 30 C 4.982996 7.357769 7.463974 7.048825 7.997411 31 C 8.196535 10.545175 11.121327 10.608424 11.571306 32 H 7.363504 6.701053 5.454978 4.593854 3.651615 33 H 7.417018 7.259774 2.768470 4.940384 4.604090 34 H 3.020604 2.591092 4.493952 2.424942 2.778095 35 H 6.291238 2.659456 4.490149 6.026379 6.333141 36 H 3.732749 5.618642 2.993000 3.325675 4.054929 37 H 2.445715 6.607860 8.067888 5.293516 6.157176 38 H 4.431921 8.174869 9.332147 7.230932 8.160700 39 H 6.776401 9.925019 11.027173 9.501279 10.452755 40 H 7.123155 8.892921 8.793783 9.049770 9.977880 41 H 4.920640 6.858420 6.525637 6.602162 7.518663 42 H 5.269226 6.508568 2.253902 3.352112 3.524847 43 H 4.697222 6.960619 3.827632 2.595297 2.697700 6 7 8 9 10 6 N 0.000000 7 N 2.252001 0.000000 8 N 2.186436 1.354609 0.000000 9 N 8.172163 6.618127 6.149448 0.000000 10 N 15.664441 14.235026 13.683031 7.618699 0.000000 11 C 1.355069 1.320910 2.090698 7.804111 15.399175 12 C 1.323236 2.200124 1.340129 7.187618 14.595837 13 C 3.609587 2.432505 1.452938 4.918331 12.383444 14 C 4.478122 2.869371 2.437354 3.778471 11.382328 15 C 4.909390 3.725687 3.280602 3.576806 10.924651 16 C 5.524373 4.199437 4.191692 3.976480 11.033006 17 C 6.095278 5.139296 5.118095 4.764552 11.224903 18 C 6.355244 5.807512 5.486906 5.031311 11.069869 19 C 5.625745 5.332512 4.734332 4.992567 11.295083 20 C 4.743320 4.251242 3.527692 4.467744 11.368240 21 C 5.769321 4.326866 3.756207 2.409186 9.955712 22 C 7.077439 5.391927 5.045231 1.301689 8.877472 23 C 9.189606 7.256607 7.183148 2.307332 7.766946 24 C 9.292278 7.565839 7.256873 1.377061 6.865310 25 C 10.617252 8.978933 8.586917 2.459752 5.389527 26 C 11.798409 10.040375 9.745792 3.737217 4.831662 27 C 13.030483 11.342077 10.983457 4.876975 3.509229 28 C 13.200067 11.688752 11.194570 5.074852 2.595162 29 C 12.164468 10.800294 10.209806 4.230235 3.509735 30 C 10.839124 9.426859 8.869272 2.846741 4.832366 31 C 14.557316 13.094535 12.565415 6.476633 1.159973 32 H 2.151205 2.100227 3.131403 8.553541 16.144771 33 H 2.151200 3.228107 2.128581 7.335264 14.519726 34 H 5.849483 4.195944 4.458648 4.070846 11.131296 35 H 7.382877 6.887213 6.571021 5.484867 10.805952 36 H 6.016449 4.872833 4.029799 2.577022 9.736811 37 H 10.051503 8.035470 8.076201 3.350290 7.729569 38 H 11.845689 9.956251 9.789161 4.091148 5.632926 39 H 13.941911 12.180168 11.882250 5.839041 3.492054 40 H 12.477082 11.273029 10.588439 4.863068 3.493073 41 H 10.060468 8.800976 8.150058 2.481219 5.648193 42 H 3.934329 3.308062 2.069322 4.967468 12.172934 43 H 4.156037 2.792297 2.085225 5.151626 12.515846 11 12 13 14 15 11 C 0.000000 12 C 2.093301 0.000000 13 C 3.481013 2.536671 0.000000 14 C 4.054221 3.612499 1.517850 0.000000 15 C 4.643892 4.113337 2.696290 1.578216 0.000000 16 C 5.019898 5.026223 3.890675 2.589577 1.476068 17 C 5.722308 5.709594 4.983856 3.826417 2.448062 18 C 6.285198 5.841644 5.305662 4.376425 2.812231 19 C 5.786309 4.941146 4.521189 3.907069 2.443122 20 C 4.862697 3.895230 3.188225 2.690090 1.466996 21 C 5.469357 4.784986 2.599133 1.466883 1.586773 22 C 6.605691 6.171355 3.887938 2.619228 2.679642 23 C 8.505086 8.404259 6.089243 4.792301 4.887805 24 C 8.790923 8.375336 6.051309 4.834471 4.712225 25 C 10.188133 9.646289 7.337342 6.189694 5.936764 26 C 11.279252 10.864719 8.500975 7.333024 7.178235 27 C 12.568703 12.057457 9.712220 8.584528 8.343522 28 C 12.871413 12.165562 9.908216 8.852391 8.461413 29 C 11.936541 11.098576 8.937189 7.939756 7.445978 30 C 10.573489 9.795289 7.608288 6.570248 6.117018 31 C 14.266343 13.501982 11.270404 10.247479 9.815262 32 H 1.080245 3.137524 4.463124 4.870423 5.410235 33 H 3.151422 1.079549 2.875713 4.061962 4.424717 34 H 5.110419 5.455741 4.160142 2.758199 2.217381 35 H 7.335771 6.888225 6.353198 5.387880 3.813751 36 H 5.941081 4.879937 2.756721 2.175002 2.211922 37 H 9.280151 9.328803 7.030873 5.733097 5.866240 38 H 11.216610 10.978379 8.584913 7.386921 7.378037 39 H 13.423148 12.993621 10.616762 9.475894 9.293476 40 H 12.357270 11.378024 9.332421 8.420143 7.824435 41 H 9.894188 8.989406 6.914581 5.949774 5.387225 42 H 4.146697 2.666768 1.086037 2.177896 2.916759 43 H 3.904403 3.175917 1.092796 2.119447 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785159 2.390197 1.354046 0.000000 20 C 2.439445 2.727616 2.345796 1.339295 0.000000 21 C 2.638985 3.742333 4.076682 3.661503 2.644528 22 C 3.097736 4.147754 4.668014 4.602250 3.857233 23 C 4.748946 5.609999 6.343804 6.642706 6.123821 24 C 4.808060 5.544319 5.973685 6.150942 5.718848 25 C 6.038894 6.588624 6.825954 7.026545 6.757707 26 C 7.156939 7.707714 8.054250 8.350402 8.086728 27 C 8.342165 8.780341 8.992501 9.290749 9.130271 28 C 8.568633 8.887042 8.872324 9.091999 9.040944 29 C 7.669897 7.946277 7.782787 7.900537 7.881839 30 C 6.363642 6.745953 6.682951 6.777741 6.652489 31 C 9.923283 10.164557 10.064291 10.287817 10.312227 32 H 5.544279 6.168063 6.856858 6.517170 5.702523 33 H 5.512132 6.110963 5.997919 4.916382 3.919903 34 H 1.082051 2.112315 3.396578 3.867137 3.430222 35 H 3.310412 2.180515 1.088826 2.160924 3.326602 36 H 3.477729 4.396295 4.396016 3.718038 2.708872 37 H 5.580126 6.386604 7.207316 7.611502 7.135603 38 H 7.261637 7.903466 8.429210 8.778353 8.433435 39 H 9.228135 9.676673 9.959606 10.308087 10.138947 40 H 8.126561 8.297885 7.947400 7.989983 8.069345 41 H 5.770566 6.112064 5.894140 5.864715 5.761156 42 H 4.309601 5.251484 5.279606 4.283260 2.976387 43 H 4.675732 5.871781 6.293812 5.559830 4.224906 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889203 2.423782 0.000000 24 C 3.612509 2.217061 1.367507 0.000000 25 C 4.864945 3.588847 2.539506 1.475936 0.000000 26 C 6.093812 4.721015 3.028238 2.508317 1.400633 27 C 7.279754 5.973820 4.409479 3.779537 2.421901 28 C 7.451846 6.309451 5.208961 4.270172 2.794366 29 C 6.493203 5.522119 4.950432 3.765462 2.422087 30 C 5.133516 4.137287 3.768419 2.486354 1.400079 31 C 8.830034 7.727390 6.620014 5.705345 4.229554 32 H 6.294361 7.318602 9.048272 9.452935 10.877877 33 H 5.002256 6.455617 8.792028 8.602610 9.778932 34 H 2.952358 3.060896 4.297656 4.659868 5.983240 35 H 4.927928 5.331154 6.761852 6.306803 6.970263 36 H 1.085131 2.130472 4.480401 3.914638 4.954085 37 H 4.931761 3.482782 1.080100 2.211423 2.943389 38 H 6.288192 4.840227 2.737289 2.738099 2.162792 39 H 8.220338 6.865030 5.070495 4.653083 3.404440 40 H 6.954326 6.157913 5.889748 4.632840 3.404759 41 H 4.485453 3.744865 4.035461 2.679306 2.147746 42 H 2.758859 4.154230 6.485641 6.219504 7.373703 43 H 3.083523 4.120937 6.096068 6.161577 7.454312 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426021 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453843 1.435189 2.454105 3.720310 32 H 11.911977 13.226829 13.596531 12.710797 11.338630 33 H 11.050346 12.175005 12.169239 11.033958 9.785807 34 H 6.956741 8.214977 8.615719 7.862068 6.537130 35 H 8.152235 8.969744 8.756960 7.676661 6.709808 36 H 6.255723 7.326189 7.328990 6.260279 4.972548 37 H 2.922393 4.252342 5.282175 5.303551 4.304217 38 H 1.084250 2.131069 3.384592 3.872637 3.402138 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613896 9.736812 9.785092 8.719065 7.450765 43 H 8.520688 9.749971 10.035674 9.154696 7.836398 31 32 33 34 35 31 C 0.000000 32 H 15.003791 0.000000 33 H 13.458008 4.167116 0.000000 34 H 10.001896 5.503546 6.081418 0.000000 35 H 9.858410 7.869099 6.991854 4.191336 0.000000 36 H 8.647185 6.863913 4.862943 3.961905 5.183847 37 H 6.621750 9.745266 9.770395 5.003149 7.565862 38 H 4.582882 11.781519 11.256872 6.902114 8.596863 39 H 2.675765 14.044669 13.147279 9.020524 9.924165 40 H 2.676336 13.172119 11.220142 8.442878 7.762900 41 H 4.595761 10.703351 8.914040 6.100040 5.951131 42 H 11.094116 5.195803 2.573369 4.785750 6.274555 43 H 11.400929 4.810924 3.530592 4.753464 7.328221 36 37 38 39 40 36 H 0.000000 37 H 5.552268 0.000000 38 H 6.591749 2.279539 0.000000 39 H 8.314762 4.705620 2.453690 0.000000 40 H 6.592312 6.321142 4.956646 4.303347 0.000000 41 H 4.196556 4.776441 4.296375 4.955385 2.475203 42 H 2.491538 7.490833 8.824432 10.690719 8.999652 43 H 3.228683 6.971552 8.520713 10.600017 9.613818 41 42 43 41 H 0.000000 42 H 6.659494 0.000000 43 H 7.239245 1.775679 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259627 0.0643839 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9802880890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9461370128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000003 -0.000005 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1168 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3240 240. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001017 0.000000132 -0.000000175 2 9 -0.000000154 -0.000001608 -0.000000057 3 9 -0.000001061 0.000001200 0.000000108 4 8 0.000000699 0.000000786 0.000000252 5 1 0.000001413 0.000000505 -0.000000511 6 7 -0.000000490 0.000001441 0.000000862 7 7 0.000001377 0.000001451 -0.000000845 8 7 0.000000040 0.000002474 0.000000513 9 7 0.000000085 -0.000000444 -0.000000325 10 7 -0.000000893 -0.000002220 -0.000000192 11 6 -0.000000114 0.000000991 -0.000000984 12 6 0.000000145 0.000002657 0.000000570 13 6 0.000000467 0.000001246 0.000000160 14 6 0.000000666 0.000001610 -0.000000596 15 6 -0.000000560 -0.000000464 0.000000231 16 6 0.000000151 -0.000000590 0.000000144 17 6 -0.000000828 -0.000000762 0.000000110 18 6 -0.000001061 -0.000000997 0.000000448 19 6 -0.000001596 -0.000000921 0.000000073 20 6 -0.000001092 0.000001404 -0.000000274 21 6 -0.000000232 0.000000487 0.000000225 22 6 0.000000970 0.000000243 -0.000000022 23 6 0.000001357 -0.000000814 0.000000172 24 6 0.000000275 -0.000000563 -0.000000053 25 6 0.000000283 -0.000000988 0.000000090 26 6 0.000000687 -0.000001036 0.000000071 27 6 0.000000589 -0.000001535 -0.000000329 28 6 -0.000000390 -0.000001552 0.000000026 29 6 -0.000000872 -0.000001315 -0.000000039 30 6 -0.000000589 -0.000000680 0.000000135 31 6 -0.000000668 -0.000001177 0.000000545 32 1 0.000000942 0.000001359 -0.000000305 33 1 -0.000000759 0.000002560 -0.000000051 34 1 0.000000501 -0.000000666 0.000000012 35 1 -0.000001666 -0.000001173 0.000000095 36 1 -0.000000360 0.000001055 -0.000000069 37 1 0.000001585 -0.000001144 -0.000000009 38 1 0.000001303 -0.000001413 -0.000000105 39 1 0.000000741 -0.000001823 0.000000056 40 1 -0.000001451 -0.000000893 0.000000167 41 1 -0.000000905 -0.000000496 0.000000057 42 1 -0.000000322 0.000001787 -0.000000131 43 1 0.000000771 0.000001887 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001075 RMS 0.000000213 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 25 51 70 DE= 3.09D-11 DEPred=-7.23D-12 R=-4.28D+00 Trust test=-4.28D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00154 0.00376 0.00493 0.01046 Eigenvalues --- 0.01179 0.01363 0.01508 0.01543 0.01807 Eigenvalues --- 0.01862 0.01886 0.01926 0.01983 0.02080 Eigenvalues --- 0.02101 0.02111 0.02151 0.02159 0.02187 Eigenvalues --- 0.02201 0.02212 0.02227 0.02267 0.02366 Eigenvalues --- 0.02449 0.02477 0.02515 0.02554 0.02618 Eigenvalues --- 0.02710 0.03658 0.04355 0.05239 0.05377 Eigenvalues --- 0.05683 0.05908 0.06534 0.06996 0.07183 Eigenvalues --- 0.07580 0.08323 0.09052 0.09827 0.12244 Eigenvalues --- 0.13090 0.13581 0.15197 0.15885 0.15964 Eigenvalues --- 0.15995 0.16001 0.16007 0.16023 0.16077 Eigenvalues --- 0.16680 0.17465 0.17961 0.19577 0.20693 Eigenvalues --- 0.21256 0.22061 0.22612 0.22917 0.23631 Eigenvalues --- 0.24048 0.24225 0.24501 0.24828 0.24887 Eigenvalues --- 0.25010 0.25138 0.25982 0.26528 0.26726 Eigenvalues --- 0.28390 0.29889 0.30082 0.30669 0.31757 Eigenvalues --- 0.32467 0.33084 0.34400 0.34657 0.34972 Eigenvalues --- 0.35002 0.35186 0.35249 0.35357 0.35395 Eigenvalues --- 0.35424 0.35489 0.35692 0.35708 0.35784 Eigenvalues --- 0.35974 0.35981 0.36720 0.39204 0.40587 Eigenvalues --- 0.41640 0.42111 0.42580 0.45805 0.46426 Eigenvalues --- 0.46675 0.47788 0.48251 0.48784 0.49815 Eigenvalues --- 0.50290 0.50906 0.51839 0.52291 0.53479 Eigenvalues --- 0.54679 0.56697 0.57293 0.58330 0.62047 Eigenvalues --- 0.64783 0.67202 1.28295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.24480886D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52576 0.47424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 0.00000 0.00000 3.29225 R2 3.23926 0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50056 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 0.00000 -0.00000 2.45984 R14 2.60227 0.00000 -0.00000 0.00000 0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 -0.00000 -0.00000 0.00000 0.00000 2.98240 R22 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 0.00000 0.00000 -0.00000 0.00000 2.77222 R25 2.99857 -0.00000 -0.00000 0.00000 0.00000 2.99857 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 0.00000 0.00000 2.53090 R32 2.79180 -0.00000 -0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 0.00000 -0.00000 2.64681 R38 2.64577 0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 0.00000 0.00000 2.61819 R40 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R41 2.64531 0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 -0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 -0.00000 0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 -0.00000 0.00000 0.00000 2.21302 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92402 A16 1.89041 0.00000 -0.00000 0.00000 -0.00000 1.89041 A17 1.90543 0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97560 0.00000 -0.00000 -0.00000 -0.00000 1.97560 A22 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00369 A23 2.00859 -0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A25 2.11353 0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 0.00000 0.00000 -0.00000 0.00000 2.08358 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07533 0.00000 0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A37 2.04537 0.00000 -0.00000 0.00000 0.00000 2.04537 A38 2.05968 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05770 0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 0.00000 0.00000 2.11162 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02662 -0.00000 -0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 0.00000 0.00000 0.00000 0.00000 1.94730 A49 1.99239 -0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 0.00000 0.00000 -0.00000 0.00000 2.10227 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 0.00000 0.00000 2.07835 A57 2.20769 0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A60 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 0.00000 0.00000 2.09725 A68 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 0.00000 -0.00000 2.10774 A74 2.08011 0.00000 -0.00000 0.00000 0.00000 2.08011 A75 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A76 3.14164 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13183 -0.00000 0.00000 0.00000 0.00000 3.13184 D3 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 0.00000 0.00000 -0.00000 -0.00000 3.12311 D5 -0.84887 0.00000 0.00001 0.00001 0.00002 -0.84885 D6 1.67850 0.00000 0.00001 0.00001 0.00001 1.67852 D7 2.90044 0.00000 0.00001 0.00001 0.00001 2.90045 D8 -0.00790 -0.00000 -0.00000 -0.00000 -0.00000 -0.00791 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 -0.00001 -0.00001 3.11766 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00551 D15 -3.13695 0.00000 -0.00000 0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 -0.00000 -0.00000 0.00000 -0.00000 3.13579 D18 -3.11938 0.00000 0.00000 0.00001 0.00001 -3.11937 D19 0.02052 0.00000 0.00000 0.00001 0.00001 0.02053 D20 -0.84135 -0.00000 -0.00001 -0.00002 -0.00003 -0.84138 D21 -2.99576 0.00000 -0.00001 -0.00002 -0.00003 -2.99579 D22 1.21455 -0.00000 -0.00001 -0.00002 -0.00003 1.21452 D23 2.27156 -0.00000 -0.00001 -0.00002 -0.00003 2.27153 D24 0.11715 -0.00000 -0.00001 -0.00002 -0.00003 0.11712 D25 -1.95572 -0.00000 -0.00001 -0.00002 -0.00003 -1.95575 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17822 0.00000 0.00000 0.00001 0.00001 1.17823 D31 -1.30601 0.00000 0.00000 0.00001 0.00002 -1.30600 D32 -2.61179 0.00000 0.00000 0.00001 0.00001 -2.61178 D33 -2.99334 -0.00000 0.00000 0.00001 0.00001 -2.99333 D34 0.80561 -0.00000 0.00000 0.00001 0.00001 0.80563 D35 -0.50016 -0.00000 0.00000 0.00001 0.00001 -0.50015 D36 -0.89630 0.00000 0.00000 0.00001 0.00001 -0.89629 D37 2.90266 0.00000 0.00000 0.00001 0.00002 2.90267 D38 1.59688 0.00000 0.00000 0.00001 0.00001 1.59689 D39 -0.03236 0.00000 -0.00000 -0.00000 -0.00000 -0.03236 D40 -2.58344 0.00000 -0.00000 -0.00000 -0.00000 -2.58344 D41 2.44212 0.00000 -0.00000 -0.00001 -0.00001 2.44211 D42 -0.10896 0.00000 -0.00000 -0.00001 -0.00001 -0.10897 D43 0.08145 -0.00000 0.00000 0.00000 0.00000 0.08146 D44 2.67880 0.00000 0.00000 0.00001 0.00001 2.67880 D45 -2.40039 -0.00000 0.00000 -0.00000 0.00000 -2.40039 D46 0.19696 0.00000 0.00000 0.00000 0.00001 0.19696 D47 -2.87261 0.00000 0.00000 0.00001 0.00001 -2.87260 D48 0.28530 0.00000 0.00000 0.00000 0.00000 0.28530 D49 -0.25156 -0.00000 0.00000 0.00001 0.00001 -0.25155 D50 2.90635 -0.00000 0.00000 0.00000 0.00000 2.90635 D51 2.31319 -0.00000 0.00000 0.00001 0.00001 2.31320 D52 -0.81209 -0.00000 0.00000 0.00000 0.00001 -0.81208 D53 0.01598 -0.00000 -0.00000 -0.00001 -0.00002 0.01596 D54 3.06220 -0.00000 -0.00000 -0.00001 -0.00001 3.06218 D55 -2.55518 -0.00000 -0.00000 -0.00001 -0.00002 -2.55519 D56 0.49104 -0.00000 -0.00000 -0.00001 -0.00001 0.49103 D57 1.16964 -0.00000 -0.00000 -0.00002 -0.00002 1.16962 D58 -2.06733 0.00000 -0.00000 -0.00001 -0.00001 -2.06735 D59 -0.23756 0.00000 -0.00000 -0.00000 -0.00000 -0.23756 D60 -2.57425 0.00000 -0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 -0.00000 -0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12858 -0.00000 -0.00000 -0.00000 -0.00001 3.12857 D64 -0.20734 0.00000 -0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02950 -0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 -0.00000 0.00000 0.00000 2.91777 D67 -2.85084 0.00000 0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 0.00000 -0.00000 -0.00000 0.45755 D69 0.48154 0.00000 0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 0.00000 -0.00001 -0.00001 -2.49326 D71 -0.24880 -0.00000 -0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 0.00000 -0.00000 0.00000 0.00000 2.71496 D73 2.79693 0.00000 0.00000 0.00001 0.00001 2.79694 D74 -0.24644 0.00000 0.00000 0.00001 0.00001 -0.24643 D75 -0.04919 0.00000 -0.00000 0.00000 0.00000 -0.04919 D76 3.07538 0.00000 0.00000 0.00001 0.00001 3.07539 D77 1.28783 -0.00000 -0.00000 0.00000 0.00000 1.28783 D78 -1.87078 0.00000 0.00000 0.00001 0.00001 -1.87078 D79 -2.66727 -0.00000 -0.00000 -0.00000 -0.00000 -2.66727 D80 0.45730 0.00000 0.00000 0.00000 0.00000 0.45731 D81 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00000 -0.00001 3.13871 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00941 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95247 0.00000 0.00001 0.00001 0.00002 -2.95246 D86 0.18974 0.00000 0.00001 0.00001 0.00002 0.18976 D87 0.19967 0.00000 0.00001 0.00001 0.00002 0.19969 D88 -2.94130 0.00000 0.00001 0.00002 0.00002 -2.94128 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13196 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00901 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 -0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.450556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730808 5.239314 7.315612 2 9 0 -1.079500 8.016972 3.887078 3 9 0 3.945425 9.708243 4.073039 4 8 0 3.113678 5.632039 4.849712 5 1 0 3.280780 5.418300 3.910067 6 7 0 5.201783 7.490070 0.926813 7 7 0 4.345832 6.050945 2.432726 8 7 0 4.955710 7.084432 3.061153 9 7 0 2.068327 7.504054 8.474342 10 7 0 -0.544674 9.412641 15.371740 11 6 0 4.517535 6.343127 1.156031 12 6 0 5.454991 7.929714 2.148924 13 6 0 4.961423 7.152156 4.512500 14 6 0 3.563678 6.915109 5.054706 15 6 0 2.451258 8.030363 4.957257 16 6 0 1.093629 7.559635 4.619571 17 6 0 0.155054 8.435486 4.211383 18 6 0 0.398036 9.853901 4.350931 19 6 0 1.687888 10.265464 4.332403 20 6 0 2.695001 9.394188 4.474921 21 6 0 3.121740 7.536341 6.307904 22 6 0 2.340416 6.870446 7.370302 23 6 0 1.069809 5.464134 8.881120 24 6 0 1.347523 6.719540 9.346853 25 6 0 0.942855 7.281668 10.650172 26 6 0 0.410093 6.470427 11.660036 27 6 0 0.023792 7.013316 12.874788 28 6 0 0.172648 8.387157 13.098263 29 6 0 0.710429 9.207539 12.100519 30 6 0 1.091115 8.653322 10.888506 31 6 0 -0.223956 8.954234 14.355600 32 1 0 4.136206 5.705668 0.371707 33 1 0 5.982286 8.833458 2.414694 34 1 0 0.856512 6.508458 4.717740 35 1 0 -0.441694 10.492487 4.620383 36 1 0 3.768359 8.308189 6.712434 37 1 0 0.512346 4.671924 9.358879 38 1 0 0.303126 5.402215 11.508119 39 1 0 -0.386402 6.377948 13.651268 40 1 0 0.826383 10.271017 12.275781 41 1 0 1.507933 9.282454 10.111328 42 1 0 5.362883 8.117185 4.807498 43 1 0 5.603936 6.360715 4.906200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231449 0.000000 3 F 5.948961 5.305172 0.000000 4 O 2.854334 4.919076 4.232076 0.000000 5 H 3.745956 5.075989 4.344183 0.978029 0.000000 6 N 7.611197 6.963857 4.049378 4.816803 4.108806 7 N 5.598185 5.951019 4.028248 2.745088 1.927982 8 N 5.648440 6.162430 2.988139 2.949826 2.510387 9 N 2.566246 5.587028 5.268151 4.211310 5.162656 10 N 9.353912 11.581510 12.161785 11.763909 12.726304 11 C 6.850160 6.448812 4.490017 4.014940 3.157465 12 C 6.913932 6.762275 3.023933 4.249154 3.759789 13 C 4.685432 6.134477 2.785491 2.416325 2.488723 14 C 3.358482 4.912897 2.985130 1.375060 1.905431 15 C 3.724357 3.689405 2.414469 2.490446 2.933868 16 C 3.613658 2.338416 3.612195 2.801641 3.142028 17 C 4.725965 1.343299 4.000745 4.125558 4.354809 18 C 5.644468 2.402620 3.561236 5.044562 5.308402 19 C 5.844961 3.593392 2.339709 4.875358 5.119636 20 C 5.124663 4.060682 1.350445 3.803882 4.058310 21 C 2.868187 4.872558 3.223390 2.398489 3.203281 22 C 1.742183 5.014299 4.636927 2.912895 3.868622 23 C 1.714141 6.006410 7.028462 4.523035 5.440759 24 C 2.542423 6.114156 6.595041 4.952397 5.915179 25 C 3.988905 7.097184 7.626426 6.409296 7.373401 26 C 4.704673 8.064091 8.974662 7.375146 8.331257 27 C 6.079919 9.110626 10.005630 8.709602 9.670484 28 C 6.765784 9.303270 9.870856 9.180355 10.143843 29 C 6.299469 8.490106 8.669276 8.434097 9.383418 30 C 4.982994 7.357751 7.463949 7.048825 7.997412 31 C 8.196533 10.545158 11.121301 10.608425 11.571307 32 H 7.363508 6.701011 5.454985 4.593856 3.651620 33 H 7.417003 7.259710 2.768423 4.940375 4.604083 34 H 3.020606 2.591092 4.493956 2.424938 2.778103 35 H 6.291252 2.659457 4.490149 6.026377 6.333146 36 H 3.732751 5.618646 2.992977 3.325675 4.054929 37 H 2.445715 6.607868 8.067878 5.293518 6.157179 38 H 4.431922 8.174893 9.332130 7.230934 8.160703 39 H 6.776400 9.925028 11.027152 9.501280 10.452758 40 H 7.123152 8.892887 8.793754 9.049770 9.977880 41 H 4.920638 6.858392 6.525611 6.602162 7.518664 42 H 5.269226 6.508572 2.253904 3.352112 3.524842 43 H 4.697226 6.960612 3.827632 2.595293 2.697681 6 7 8 9 10 6 N 0.000000 7 N 2.252000 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172143 6.618132 6.149445 0.000000 10 N 15.664417 14.235032 13.683031 7.618700 0.000000 11 C 1.355070 1.320910 2.090699 7.804105 15.399165 12 C 1.323237 2.200125 1.340128 7.187599 14.595818 13 C 3.609586 2.432504 1.452938 4.918335 12.383456 14 C 4.478109 2.869377 2.437350 3.778471 11.382329 15 C 4.909356 3.725689 3.280591 3.576803 10.924640 16 C 5.524330 4.199436 4.191677 3.976479 11.032987 17 C 6.095218 5.139287 5.118073 4.764556 11.224884 18 C 6.355176 5.807502 5.486882 5.031318 11.069853 19 C 5.625683 5.332505 4.734311 4.992572 11.295070 20 C 4.743278 4.251244 3.527679 4.467739 11.368223 21 C 5.769303 4.326870 3.756203 2.409185 9.955713 22 C 7.077422 5.391933 5.045228 1.301689 8.877472 23 C 9.189593 7.256615 7.183148 2.307332 7.766943 24 C 9.292260 7.565846 7.256872 1.377061 6.865309 25 C 10.617231 8.978939 8.586916 2.459752 5.389526 26 C 11.798391 10.040382 9.745791 3.737215 4.831661 27 C 13.030464 11.342083 10.983456 4.876974 3.509228 28 C 13.200044 11.688757 11.194569 5.074852 2.595162 29 C 12.164442 10.800299 10.209806 4.230237 3.509735 30 C 10.839099 9.426864 8.869271 2.846743 4.832366 31 C 14.557291 13.094540 12.565414 6.476633 1.159973 32 H 2.151206 2.100228 3.131405 8.553538 16.144760 33 H 2.151201 3.228108 2.128581 7.335238 14.519701 34 H 5.849449 4.195946 4.458637 4.070843 11.131276 35 H 7.382804 6.887201 6.570997 5.484883 10.805941 36 H 6.016430 4.872835 4.029794 2.577025 9.736819 37 H 10.051492 8.035479 8.076202 3.350290 7.729565 38 H 11.845675 9.956259 9.789159 4.091146 5.632925 39 H 13.941893 12.180175 11.882248 5.839039 3.492053 40 H 12.477053 11.273032 10.588439 4.863070 3.493075 41 H 10.060441 8.800980 8.150058 2.481224 5.648193 42 H 3.934328 3.308063 2.069321 4.967471 12.172948 43 H 4.156043 2.792285 2.085225 5.151639 12.515877 11 12 13 14 15 11 C 0.000000 12 C 2.093304 0.000000 13 C 3.481013 2.536670 0.000000 14 C 4.054217 3.612485 1.517850 0.000000 15 C 4.643876 4.113305 2.696291 1.578216 0.000000 16 C 5.019874 5.026184 3.890673 2.589576 1.476066 17 C 5.722271 5.709542 4.983853 3.826416 2.448061 18 C 6.285157 5.841585 5.305660 4.376424 2.812231 19 C 5.786275 4.941090 4.521190 3.907069 2.443124 20 C 4.862678 3.895188 3.188226 2.690089 1.466996 21 C 5.469351 4.784967 2.599135 1.466882 1.586774 22 C 6.605686 6.171338 3.887939 2.619228 2.679642 23 C 8.505084 8.404247 6.089246 4.792302 4.887804 24 C 8.790918 8.375320 6.051314 4.834472 4.712222 25 C 10.188126 9.646271 7.337348 6.189695 5.936759 26 C 11.279247 10.864703 8.500979 7.333024 7.178231 27 C 12.568697 12.057440 9.712226 8.584528 8.343517 28 C 12.871403 12.165543 9.908225 8.852391 8.461404 29 C 11.936529 11.098555 8.937202 7.939757 7.445967 30 C 10.573478 9.795269 7.608300 6.570249 6.117008 31 C 14.266333 13.501963 11.270415 10.247479 9.815251 32 H 1.080245 3.137527 4.463124 4.870422 5.410224 33 H 3.151425 1.079549 2.875714 4.061944 4.424676 34 H 5.110401 5.455711 4.160139 2.758198 2.217380 35 H 7.335726 6.888164 6.353198 5.387883 3.813753 36 H 5.941073 4.879917 2.756723 2.175001 2.211920 37 H 9.280150 9.328793 7.030877 5.733099 5.866240 38 H 11.216608 10.978365 8.584912 7.386921 7.378037 39 H 13.423143 12.993605 10.616766 9.475894 9.293472 40 H 12.357256 11.378002 9.332437 8.420144 7.824420 41 H 9.894175 8.989385 6.914596 5.949776 5.387211 42 H 4.146698 2.666766 1.086036 2.177897 2.916767 43 H 3.904401 3.175927 1.092796 2.119448 3.567872 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785160 2.390198 1.354047 0.000000 20 C 2.439446 2.727616 2.345795 1.339295 0.000000 21 C 2.638986 3.742337 4.076689 3.661510 2.644528 22 C 3.097739 4.147762 4.668024 4.602258 3.857232 23 C 4.748947 5.610004 6.343811 6.642712 6.123819 24 C 4.808058 5.544321 5.973690 6.150946 5.718842 25 C 6.038887 6.588621 6.825954 7.026545 6.757698 26 C 7.156937 7.707719 8.054257 8.350406 8.086722 27 C 8.342159 8.780340 8.992503 9.290750 9.130261 28 C 8.568619 8.887029 8.872314 9.091991 9.040930 29 C 7.669877 7.946255 7.782768 7.900523 7.881821 30 C 6.363623 6.745934 6.682936 6.777730 6.652473 31 C 9.923265 10.164540 10.064277 10.287806 10.312210 32 H 5.544260 6.168029 6.856820 6.517140 5.702509 33 H 5.512085 6.110901 5.997847 4.916311 3.919847 34 H 1.082051 2.112315 3.396577 3.867139 3.430223 35 H 3.310413 2.180515 1.088827 2.160923 3.326601 36 H 3.477728 4.396298 4.396020 3.718042 2.708866 37 H 5.580126 6.386608 7.207322 7.611508 7.135601 38 H 7.261643 7.903481 8.429226 8.778364 8.433433 39 H 9.228133 9.676676 9.959611 10.308090 10.138940 40 H 8.126535 8.297853 7.947371 7.989961 8.069323 41 H 5.770541 6.112036 5.894115 5.864697 5.761137 42 H 4.309607 5.251490 5.279615 4.283271 2.976397 43 H 4.675729 5.871777 6.293812 5.559834 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889203 2.423783 0.000000 24 C 3.612509 2.217061 1.367507 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093810 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973820 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208959 4.270171 2.794365 29 C 6.493205 5.522120 4.950430 3.765462 2.422087 30 C 5.133517 4.137289 3.768418 2.486354 1.400079 31 C 8.830035 7.727390 6.620011 5.705344 4.229553 32 H 6.294358 7.318600 9.048273 9.452932 10.877873 33 H 5.002232 6.455594 8.792010 8.602588 9.778907 34 H 2.952359 3.060897 4.297656 4.659864 5.983231 35 H 4.927940 5.331170 6.761868 6.306818 6.970272 36 H 1.085131 2.130473 4.480404 3.914641 4.954089 37 H 4.931761 3.482783 1.080100 2.211423 2.943388 38 H 6.288189 4.840225 2.737291 2.738098 2.162792 39 H 8.220336 6.865029 5.070495 4.653082 3.404440 40 H 6.954328 6.157914 5.889745 4.632839 3.404759 41 H 4.485456 3.744868 4.035459 2.679307 2.147746 42 H 2.758862 4.154231 6.485643 6.219507 7.373709 43 H 3.083531 4.120945 6.096077 6.161591 7.454331 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788550 2.426021 1.399189 0.000000 30 C 2.413314 2.788210 2.407790 1.386021 0.000000 31 C 3.719863 2.453843 1.435188 2.454105 3.720309 32 H 11.911975 13.226826 13.596522 12.710786 11.338620 33 H 11.050322 12.174980 12.169213 11.033931 9.785780 34 H 6.956739 8.214970 8.615704 7.862048 6.537112 35 H 8.152253 8.969755 8.756957 7.676648 6.709799 36 H 6.255725 7.326192 7.328997 6.260289 4.972557 37 H 2.922395 4.252342 5.282172 5.303548 4.304214 38 H 1.084250 2.131070 3.384592 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408164 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613898 9.736816 9.785102 8.719080 7.450779 43 H 8.520701 9.749989 10.035699 9.154728 7.836427 31 32 33 34 35 31 C 0.000000 32 H 15.003781 0.000000 33 H 13.457982 4.167118 0.000000 34 H 10.001879 5.503532 6.081382 0.000000 35 H 9.858402 7.869057 6.991778 4.191337 0.000000 36 H 8.647192 6.863909 4.862916 3.961904 5.183858 37 H 6.621747 9.745268 9.770380 5.003147 7.565877 38 H 4.582881 11.781522 11.256850 6.902120 8.596892 39 H 2.675766 14.044668 13.147255 9.020521 9.924182 40 H 2.676336 13.172104 11.220114 8.442851 7.762873 41 H 4.595760 10.703337 8.914012 6.100016 5.951109 42 H 11.094128 5.195805 2.573367 4.785753 6.274567 43 H 11.400957 4.810920 3.530611 4.753459 7.328225 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591747 2.279546 0.000000 39 H 8.314763 4.705621 2.453689 0.000000 40 H 6.592325 6.321137 4.956646 4.303348 0.000000 41 H 4.196570 4.776438 4.296376 4.955385 2.475202 42 H 2.491540 7.490835 8.824428 10.690720 8.999671 43 H 3.228696 6.971561 8.520719 10.600031 9.613855 41 42 43 41 H 0.000000 42 H 6.659513 0.000000 43 H 7.239279 1.775679 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259639 0.0643841 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9816641231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9475129968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000001 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1215 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2701 2500. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001470 -0.000000110 -0.000000295 2 9 -0.000000040 -0.000001471 0.000000172 3 9 -0.000000930 0.000001277 -0.000000037 4 8 0.000001234 0.000000936 0.000000531 5 1 0.000001137 0.000000662 -0.000000747 6 7 -0.000000133 0.000001731 0.000000666 7 7 0.000000493 0.000001490 -0.000000136 8 7 0.000000346 0.000001577 0.000000672 9 7 -0.000000009 -0.000000296 -0.000000180 10 7 -0.000000764 -0.000002113 -0.000000138 11 6 0.000001004 0.000001967 -0.000000483 12 6 -0.000000279 0.000002038 -0.000000952 13 6 0.000000180 0.000001634 -0.000000115 14 6 0.000000207 0.000000487 -0.000000123 15 6 -0.000000410 0.000000486 0.000000554 16 6 0.000000006 -0.000000800 -0.000000089 17 6 -0.000000721 -0.000001083 -0.000000054 18 6 -0.000001008 -0.000000630 0.000000018 19 6 -0.000001690 -0.000000687 0.000000364 20 6 -0.000001369 0.000000735 -0.000000039 21 6 -0.000000022 0.000000770 -0.000000504 22 6 0.000000265 0.000000015 0.000000196 23 6 0.000001197 -0.000000679 -0.000000027 24 6 0.000000505 -0.000000515 -0.000000010 25 6 0.000000223 -0.000001047 0.000000023 26 6 0.000000646 -0.000000960 0.000000083 27 6 0.000000552 -0.000001637 -0.000000441 28 6 -0.000000373 -0.000001259 0.000000249 29 6 -0.000000790 -0.000001480 -0.000000147 30 6 -0.000000542 -0.000000593 0.000000153 31 6 -0.000000848 -0.000001428 0.000000525 32 1 0.000000961 0.000001399 -0.000000161 33 1 -0.000000739 0.000002424 -0.000000067 34 1 0.000000524 -0.000000613 0.000000024 35 1 -0.000001714 -0.000001330 0.000000226 36 1 -0.000000351 0.000000911 0.000000167 37 1 0.000001623 -0.000001045 -0.000000024 38 1 0.000001297 -0.000001371 -0.000000151 39 1 0.000000711 -0.000001753 0.000000108 40 1 -0.000001402 -0.000000917 0.000000254 41 1 -0.000000841 -0.000000584 0.000000037 42 1 -0.000000345 0.000001979 -0.000000015 43 1 0.000000739 0.000001882 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000129 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= -8.64D-12 DEPred=-5.45D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00195 0.00295 0.00748 0.01036 Eigenvalues --- 0.01238 0.01434 0.01543 0.01570 0.01795 Eigenvalues --- 0.01852 0.01887 0.01979 0.02020 0.02092 Eigenvalues --- 0.02104 0.02149 0.02152 0.02158 0.02186 Eigenvalues --- 0.02201 0.02212 0.02230 0.02256 0.02352 Eigenvalues --- 0.02416 0.02450 0.02503 0.02562 0.02640 Eigenvalues --- 0.02770 0.03617 0.04256 0.05324 0.05380 Eigenvalues --- 0.05747 0.05827 0.06598 0.07093 0.07152 Eigenvalues --- 0.07593 0.08302 0.08985 0.10730 0.12292 Eigenvalues --- 0.13088 0.13797 0.15555 0.15883 0.15964 Eigenvalues --- 0.15996 0.15999 0.16006 0.16019 0.16084 Eigenvalues --- 0.16720 0.17613 0.17912 0.19832 0.21181 Eigenvalues --- 0.21884 0.22183 0.22302 0.22914 0.23825 Eigenvalues --- 0.24035 0.24250 0.24410 0.24821 0.24961 Eigenvalues --- 0.25010 0.25251 0.25869 0.26023 0.26896 Eigenvalues --- 0.28863 0.29388 0.30521 0.30995 0.31896 Eigenvalues --- 0.32258 0.33227 0.34220 0.34743 0.34985 Eigenvalues --- 0.35048 0.35164 0.35214 0.35348 0.35391 Eigenvalues --- 0.35425 0.35493 0.35658 0.35683 0.35784 Eigenvalues --- 0.35971 0.35985 0.36413 0.39812 0.40285 Eigenvalues --- 0.41962 0.42456 0.42661 0.45794 0.46046 Eigenvalues --- 0.46637 0.47462 0.48009 0.48792 0.49739 Eigenvalues --- 0.49955 0.50886 0.52140 0.52363 0.53681 Eigenvalues --- 0.54545 0.56667 0.57687 0.58445 0.62183 Eigenvalues --- 0.64588 0.66463 1.28119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.63935925D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64636 0.35364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 -0.00000 -0.00000 2.53847 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 -0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50056 -0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 0.00000 -0.00000 0.00000 0.00000 2.55984 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74565 -0.00000 0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98240 0.00000 -0.00000 0.00000 0.00000 2.98240 R22 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78936 R24 2.77222 0.00000 -0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 -0.00000 -0.00000 -0.00000 2.99856 R26 2.54563 0.00000 -0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73222 -0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R32 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R40 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04894 R41 2.64531 0.00000 0.00000 0.00000 0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 0.00000 -0.00000 1.55426 A2 1.86631 0.00000 -0.00000 0.00000 0.00000 1.86631 A3 1.79427 0.00000 -0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 -0.00000 -0.00000 -0.00000 1.91046 A6 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A7 2.27719 0.00000 -0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 -0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 -0.00000 0.00000 0.00000 2.15904 A11 2.12391 0.00000 -0.00000 0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 0.00000 -0.00000 0.00000 0.00000 2.14412 A15 1.92402 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 -0.00000 0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 -0.00000 0.00000 -0.00000 -0.00000 1.97560 A22 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 0.00000 -0.00000 0.00000 0.00000 2.11375 A25 2.11353 0.00000 -0.00000 -0.00000 -0.00000 2.11353 A26 2.02314 -0.00000 0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 0.00000 0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 0.00000 -0.00000 -0.00000 -0.00000 1.95420 A29 2.07611 -0.00000 -0.00000 0.00000 -0.00000 2.07611 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09765 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 0.00000 -0.00000 0.00000 0.00000 2.08358 A33 2.10184 0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07534 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 -0.00000 -0.00000 2.04537 A38 2.05969 -0.00000 -0.00000 0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02661 A46 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92587 0.00000 0.00000 0.00000 0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A49 1.99239 0.00000 0.00000 -0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 0.00000 -0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 0.00000 -0.00000 0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 -0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A71 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 -0.00000 0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 -0.00000 -0.00000 0.00000 -0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 0.00000 -0.00000 -0.00739 D4 3.12311 0.00000 0.00000 0.00000 0.00000 3.12311 D5 -0.84885 -0.00000 -0.00001 -0.00000 -0.00001 -0.84886 D6 1.67852 0.00000 -0.00001 0.00000 -0.00000 1.67852 D7 2.90045 -0.00000 -0.00001 0.00000 -0.00000 2.90045 D8 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 0.00000 0.00000 3.13457 D10 0.00694 0.00000 -0.00000 0.00000 0.00000 0.00694 D11 -3.13288 -0.00000 -0.00000 0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11766 0.00000 0.00000 0.00000 0.00000 3.11766 D14 0.00551 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11937 -0.00000 -0.00000 0.00000 -0.00000 -3.11937 D19 0.02053 -0.00000 -0.00000 -0.00000 -0.00000 0.02053 D20 -0.84138 0.00000 0.00001 -0.00000 0.00000 -0.84137 D21 -2.99579 -0.00000 0.00001 -0.00000 0.00000 -2.99578 D22 1.21452 0.00000 0.00001 -0.00000 0.00000 1.21453 D23 2.27153 0.00000 0.00001 -0.00000 0.00001 2.27154 D24 0.11712 0.00000 0.00001 -0.00000 0.00001 0.11713 D25 -1.95575 0.00000 0.00001 -0.00001 0.00001 -1.95575 D26 -0.00346 0.00000 -0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 -0.00000 0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 -0.00000 0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 -0.00001 -0.00000 -0.00001 -1.30600 D32 -2.61178 -0.00000 -0.00000 -0.00000 -0.00000 -2.61178 D33 -2.99333 0.00000 -0.00000 0.00000 -0.00000 -2.99333 D34 0.80563 -0.00000 -0.00000 -0.00000 -0.00001 0.80562 D35 -0.50015 0.00000 -0.00000 -0.00000 -0.00000 -0.50016 D36 -0.89629 0.00000 -0.00000 0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 -0.00001 -0.00000 -0.00001 2.90266 D38 1.59689 -0.00000 -0.00000 -0.00000 -0.00000 1.59688 D39 -0.03236 0.00000 0.00000 -0.00000 -0.00000 -0.03236 D40 -2.58344 -0.00000 0.00000 0.00000 0.00000 -2.58343 D41 2.44211 0.00000 0.00000 0.00000 0.00000 2.44211 D42 -0.10897 0.00000 0.00000 0.00000 0.00001 -0.10896 D43 0.08146 0.00000 -0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 -0.00000 -0.00000 -0.00000 2.67880 D45 -2.40039 0.00000 -0.00000 0.00000 0.00000 -2.40038 D46 0.19696 0.00000 -0.00000 0.00000 -0.00000 0.19696 D47 -2.87260 -0.00000 -0.00000 0.00000 -0.00000 -2.87260 D48 0.28530 -0.00000 -0.00000 0.00000 0.00000 0.28531 D49 -0.25155 -0.00000 -0.00000 -0.00000 -0.00000 -0.25156 D50 2.90635 0.00000 -0.00000 0.00000 -0.00000 2.90635 D51 2.31320 0.00000 -0.00000 0.00000 -0.00000 2.31320 D52 -0.81208 0.00000 -0.00000 0.00000 0.00000 -0.81208 D53 0.01596 -0.00000 0.00001 -0.00000 0.00000 0.01597 D54 3.06218 -0.00000 0.00000 -0.00000 0.00000 3.06219 D55 -2.55519 0.00000 0.00001 0.00000 0.00001 -2.55519 D56 0.49103 0.00000 0.00000 0.00000 0.00001 0.49103 D57 1.16962 -0.00000 0.00001 -0.00000 0.00001 1.16962 D58 -2.06735 0.00000 0.00001 -0.00000 0.00000 -2.06734 D59 -0.23756 -0.00000 0.00000 -0.00000 0.00000 -0.23756 D60 -2.57425 -0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 -0.00000 0.00000 0.00000 0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 0.00000 0.00000 -0.05591 D63 3.12857 0.00000 0.00000 0.00000 0.00000 3.12857 D64 -0.20735 -0.00000 0.00000 -0.00000 0.00000 -0.20735 D65 -0.02950 0.00000 0.00000 -0.00000 -0.00000 -0.02950 D66 2.91777 -0.00000 -0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 -0.00000 -0.00000 0.00000 0.00000 -2.85083 D68 0.45755 0.00000 0.00000 0.00000 0.00000 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49326 0.00000 0.00000 0.00000 0.00001 -2.49325 D71 -0.24881 0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00000 -0.00000 2.71496 D73 2.79694 -0.00000 -0.00001 -0.00000 -0.00001 2.79693 D74 -0.24643 -0.00000 -0.00000 0.00000 -0.00000 -0.24643 D75 -0.04919 -0.00000 -0.00000 -0.00000 -0.00000 -0.04919 D76 3.07539 -0.00000 -0.00000 -0.00000 -0.00000 3.07538 D77 1.28783 -0.00000 -0.00000 -0.00000 -0.00000 1.28783 D78 -1.87078 -0.00000 -0.00000 -0.00000 -0.00000 -1.87078 D79 -2.66727 -0.00000 0.00000 -0.00000 0.00000 -2.66727 D80 0.45731 -0.00000 -0.00000 0.00000 -0.00000 0.45731 D81 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D82 3.13871 0.00000 0.00000 -0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 0.00000 -0.00000 -3.12206 D84 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D85 -2.95246 -0.00000 -0.00001 0.00000 -0.00000 -2.95246 D86 0.18976 -0.00000 -0.00001 0.00000 -0.00001 0.18976 D87 0.19969 -0.00000 -0.00001 0.00000 -0.00001 0.19968 D88 -2.94128 -0.00000 -0.00001 0.00000 -0.00001 -2.94128 D89 -3.13196 -0.00000 -0.00000 0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D91 0.00902 0.00000 -0.00000 0.00000 -0.00000 0.00902 D92 -3.12039 0.00000 -0.00000 0.00000 0.00000 -3.12039 D93 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13396 D94 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 -0.00000 -0.00000 -0.00703 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 0.00000 -0.00000 0.00000 -3.14023 D99 3.12477 -0.00000 -0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00445 D105 0.00339 0.00000 -0.00000 0.00000 0.00000 0.00339 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D108 -0.00158 0.00000 -0.00000 0.00000 0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.922760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730801 5.239318 7.315608 2 9 0 -1.079507 8.016970 3.887077 3 9 0 3.945414 9.708246 4.073024 4 8 0 3.113676 5.632043 4.849711 5 1 0 3.280777 5.418304 3.910065 6 7 0 5.201804 7.490059 0.926816 7 7 0 4.345838 6.050944 2.432729 8 7 0 4.955715 7.084432 3.061156 9 7 0 2.068321 7.504057 8.474339 10 7 0 -0.544660 9.412635 15.371748 11 6 0 4.517553 6.343119 1.156033 12 6 0 5.455004 7.929709 2.148926 13 6 0 4.961420 7.152162 4.512503 14 6 0 3.563674 6.915114 5.054704 15 6 0 2.451251 8.030366 4.957255 16 6 0 1.093622 7.559636 4.619568 17 6 0 0.155046 8.435485 4.211381 18 6 0 0.398027 9.853901 4.350930 19 6 0 1.687877 10.265463 4.332399 20 6 0 2.694993 9.394190 4.474914 21 6 0 3.121733 7.536346 6.307901 22 6 0 2.340409 6.870450 7.370299 23 6 0 1.069804 5.464136 8.881117 24 6 0 1.347518 6.719541 9.346851 25 6 0 0.942854 7.281668 10.650172 26 6 0 0.410088 6.470427 11.660034 27 6 0 0.023791 7.013315 12.874787 28 6 0 0.172654 8.387155 13.098267 29 6 0 0.710439 9.207536 12.100524 30 6 0 1.091121 8.653321 10.888509 31 6 0 -0.223945 8.954231 14.355606 32 1 0 4.136228 5.705657 0.371710 33 1 0 5.982300 8.833453 2.414693 34 1 0 0.856507 6.508459 4.717738 35 1 0 -0.441704 10.492485 4.620387 36 1 0 3.768351 8.308194 6.712433 37 1 0 0.512342 4.671926 9.358877 38 1 0 0.303116 5.402216 11.508114 39 1 0 -0.386405 6.377948 13.651267 40 1 0 0.826399 10.271014 12.275789 41 1 0 1.507942 9.282452 10.111332 42 1 0 5.362876 8.117193 4.807498 43 1 0 5.603933 6.360723 4.906209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231444 0.000000 3 F 5.948965 5.305170 0.000000 4 O 2.854334 4.919079 4.232076 0.000000 5 H 3.745956 5.075990 4.344180 0.978030 0.000000 6 N 7.611199 6.963882 4.049382 4.816805 4.108806 7 N 5.598184 5.951031 4.028246 2.745088 1.927981 8 N 5.648440 6.162441 2.988140 2.949826 2.510388 9 N 2.566246 5.587027 5.268160 4.211310 5.162656 10 N 9.353913 11.581520 12.161798 11.763909 12.726305 11 C 6.850162 6.448834 4.490018 4.014941 3.157465 12 C 6.913935 6.762294 3.023939 4.249156 3.759791 13 C 4.685431 6.134481 2.785494 2.416325 2.488725 14 C 3.358482 4.912898 2.985132 1.375060 1.905431 15 C 3.724355 3.689406 2.414471 2.490447 2.933869 16 C 3.613655 2.338416 3.612195 2.801642 3.142028 17 C 4.725961 1.343298 4.000745 4.125560 4.354809 18 C 5.644464 2.402620 3.561237 5.044564 5.308402 19 C 5.844956 3.593389 2.339710 4.875356 5.119634 20 C 5.124662 4.060682 1.350445 3.803882 4.058309 21 C 2.868188 4.872556 3.223395 2.398490 3.203282 22 C 1.742183 5.014297 4.636934 2.912895 3.868623 23 C 1.714141 6.006408 7.028468 4.523035 5.440760 24 C 2.542423 6.114156 6.595049 4.952397 5.915180 25 C 3.988906 7.097187 7.626436 6.409296 7.373402 26 C 4.704673 8.064090 8.974672 7.375146 8.331257 27 C 6.079920 9.110627 10.005640 8.709601 9.670484 28 C 6.765785 9.303277 9.870867 9.180355 10.143844 29 C 6.299469 8.490115 8.669287 8.434096 9.383418 30 C 4.982994 7.357759 7.463960 7.048825 7.997413 31 C 8.196534 10.545166 11.121312 10.608425 11.571308 32 H 7.363509 6.701035 5.454984 4.593858 3.651619 33 H 7.417008 7.259730 2.768434 4.940378 4.604085 34 H 3.020602 2.591092 4.493956 2.424940 2.778103 35 H 6.291244 2.659457 4.490149 6.026377 6.333146 36 H 3.732750 5.618645 2.992988 3.325675 4.054930 37 H 2.445716 6.607867 8.067884 5.293519 6.157180 38 H 4.431922 8.174888 9.332138 7.230934 8.160703 39 H 6.776401 9.925029 11.027162 9.501280 10.452759 40 H 7.123152 8.892901 8.793766 9.049769 9.977881 41 H 4.920637 6.858403 6.525622 6.602161 7.518664 42 H 5.269226 6.508573 2.253908 3.352112 3.524844 43 H 4.697223 6.960615 3.827635 2.595293 2.697687 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354610 0.000000 9 N 8.172149 6.618133 6.149446 0.000000 10 N 15.664425 14.235033 13.683031 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804109 15.399171 12 C 1.323236 2.200125 1.340129 7.187604 14.595824 13 C 3.609586 2.432505 1.452938 4.918333 12.383451 14 C 4.478112 2.869377 2.437351 3.778471 11.382329 15 C 4.909370 3.725695 3.280598 3.576803 10.924643 16 C 5.524347 4.199443 4.191685 3.976479 11.032994 17 C 6.095241 5.139297 5.118084 4.764556 11.224892 18 C 6.355202 5.807512 5.486893 5.031317 11.069860 19 C 5.625704 5.332511 4.734319 4.992571 11.295077 20 C 4.743292 4.251248 3.527685 4.467742 11.368231 21 C 5.769308 4.326871 3.756204 2.409185 9.955713 22 C 7.077427 5.391933 5.045229 1.301689 8.877472 23 C 9.189597 7.256615 7.183148 2.307332 7.766944 24 C 9.292266 7.565846 7.256872 1.377061 6.865310 25 C 10.617237 8.978939 8.586916 2.459752 5.389527 26 C 11.798397 10.040382 9.745791 3.737216 4.831661 27 C 13.030469 11.342083 10.983455 4.876974 3.509228 28 C 13.200051 11.688757 11.194568 5.074852 2.595162 29 C 12.164449 10.800299 10.209804 4.230236 3.509736 30 C 10.839106 9.426864 8.869270 2.846742 4.832367 31 C 14.557299 13.094540 12.565414 6.476634 1.159973 32 H 2.151206 2.100228 3.131405 8.553542 16.144768 33 H 2.151200 3.228109 2.128582 7.335246 14.519708 34 H 5.849464 4.195953 4.458645 4.070842 11.131282 35 H 7.382832 6.887212 6.571009 5.484876 10.805944 36 H 6.016436 4.872837 4.029796 2.577024 9.736816 37 H 10.051497 8.035479 8.076202 3.350290 7.729566 38 H 11.845679 9.956258 9.789159 4.091146 5.632925 39 H 13.941898 12.180175 11.882248 5.839040 3.492052 40 H 12.477062 11.273033 10.588438 4.863069 3.493076 41 H 10.060448 8.800980 8.150056 2.481221 5.648194 42 H 3.934328 3.308063 2.069321 4.967469 12.172942 43 H 4.156041 2.792288 2.085225 5.151633 12.515864 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054219 3.612489 1.517850 0.000000 15 C 4.643887 4.113317 2.696293 1.578217 0.000000 16 C 5.019889 5.026199 3.890675 2.589576 1.476067 17 C 5.722291 5.709561 4.983856 3.826416 2.448062 18 C 6.285178 5.841606 5.305663 4.376424 2.812231 19 C 5.786290 4.941108 4.521191 3.907068 2.443122 20 C 4.862688 3.895201 3.188228 2.690090 1.466997 21 C 5.469355 4.784973 2.599135 1.466883 1.586772 22 C 6.605690 6.171343 3.887938 2.619228 2.679641 23 C 8.505087 8.404251 6.089244 4.792302 4.887804 24 C 8.790922 8.375325 6.051311 4.834472 4.712222 25 C 10.188131 9.646276 7.337345 6.189695 5.936760 26 C 11.279251 10.864707 8.500976 7.333024 7.178232 27 C 12.568701 12.057444 9.712222 8.584528 8.343517 28 C 12.871409 12.165548 9.908220 8.852391 8.461405 29 C 11.936535 11.098560 8.937195 7.939756 7.445968 30 C 10.573483 9.795274 7.608294 6.570248 6.117009 31 C 14.266339 13.501968 11.270410 10.247479 9.815254 32 H 1.080245 3.137527 4.463125 4.870425 5.410235 33 H 3.151424 1.079549 2.875716 4.061949 4.424689 34 H 5.110414 5.455724 4.160142 2.758199 2.217381 35 H 7.335749 6.888186 6.353199 5.387881 3.813751 36 H 5.941078 4.879923 2.756722 2.175002 2.211920 37 H 9.280154 9.328797 7.030875 5.733099 5.866240 38 H 11.216611 10.978369 8.584910 7.386921 7.378036 39 H 13.423147 12.993609 10.616763 9.475894 9.293472 40 H 12.357263 11.378008 9.332430 8.420143 7.824423 41 H 9.894181 8.989390 6.914589 5.949774 5.387213 42 H 4.146699 2.666767 1.086036 2.177897 2.916766 43 H 3.904402 3.175926 1.092796 2.119448 3.567873 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785158 2.390196 1.354046 0.000000 20 C 2.439447 2.727617 2.345796 1.339294 0.000000 21 C 2.638985 3.742336 4.076686 3.661506 2.644528 22 C 3.097737 4.147759 4.668021 4.602254 3.857233 23 C 4.748946 5.610003 6.343809 6.642709 6.123821 24 C 4.808059 5.544322 5.973689 6.150945 5.718846 25 C 6.038889 6.588624 6.825955 7.026545 6.757703 26 C 7.156938 7.707719 8.054256 8.350406 8.086725 27 C 8.342162 8.780342 8.992504 9.290750 9.130266 28 C 8.568624 8.887035 8.872318 9.091995 9.040936 29 C 7.669883 7.946263 7.782775 7.900528 7.881828 30 C 6.363629 6.745942 6.682941 6.777735 6.652480 31 C 9.923271 10.164548 10.064282 10.287811 10.312217 32 H 5.544275 6.168050 6.856842 6.517156 5.702519 33 H 5.512100 6.110921 5.997869 4.916332 3.919863 34 H 1.082051 2.112315 3.396578 3.867136 3.430224 35 H 3.310413 2.180516 1.088827 2.160923 3.326602 36 H 3.477729 4.396298 4.396020 3.718042 2.708870 37 H 5.580127 6.386607 7.207320 7.611506 7.135604 38 H 7.261641 7.903478 8.429222 8.778361 8.433435 39 H 9.228134 9.676677 9.959611 10.308090 10.138944 40 H 8.126543 8.297865 7.947381 7.989970 8.069332 41 H 5.770549 6.112046 5.894123 5.864703 5.761144 42 H 4.309607 5.251491 5.279615 4.283270 2.976396 43 H 4.675731 5.871779 6.293814 5.559833 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493203 5.522119 4.950430 3.765462 2.422087 30 C 5.133516 4.137288 3.768418 2.486354 1.400079 31 C 8.830034 7.727390 6.620012 5.705345 4.229554 32 H 6.294362 7.318604 9.048277 9.452937 10.877878 33 H 5.002239 6.455601 8.792016 8.602594 9.778914 34 H 2.952358 3.060895 4.297654 4.659864 5.983233 35 H 4.927934 5.331163 6.761861 6.306812 6.970269 36 H 1.085131 2.130473 4.480403 3.914640 4.954087 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288190 4.840226 2.737290 2.738098 2.162792 39 H 8.220337 6.865029 5.070495 4.653082 3.404440 40 H 6.954326 6.157913 5.889746 4.632839 3.404759 41 H 4.485454 3.744865 4.035459 2.679306 2.147746 42 H 2.758861 4.154230 6.485642 6.219505 7.373705 43 H 3.083529 4.120941 6.096072 6.161584 7.454321 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911980 13.226831 13.596529 12.710793 11.338627 33 H 11.050328 12.174986 12.169220 11.033937 9.785787 34 H 6.956738 8.214971 8.615707 7.862053 6.537116 35 H 8.152247 8.969751 8.756957 7.676651 6.709801 36 H 6.255723 7.326189 7.328993 6.260284 4.972552 37 H 2.922394 4.252342 5.282173 5.303548 4.304215 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613895 9.736813 9.785097 8.719073 7.450772 43 H 8.520693 9.749979 10.035688 9.154714 7.836414 31 32 33 34 35 31 C 0.000000 32 H 15.003789 0.000000 33 H 13.457988 4.167118 0.000000 34 H 10.001883 5.503546 6.081395 0.000000 35 H 9.858404 7.869082 6.991802 4.191336 0.000000 36 H 8.647189 6.863913 4.862924 3.961904 5.183854 37 H 6.621748 9.745272 9.770386 5.003147 7.565871 38 H 4.582882 11.781525 11.256856 6.902117 8.596882 39 H 2.675765 14.044673 13.147262 9.020521 9.924176 40 H 2.676336 13.172113 11.220121 8.442859 7.762880 41 H 4.595761 10.703345 8.914018 6.100021 5.951115 42 H 11.094122 5.195805 2.573369 4.785754 6.274565 43 H 11.400945 4.810920 3.530609 4.753462 7.328224 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591746 2.279543 0.000000 39 H 8.314762 4.705621 2.453690 0.000000 40 H 6.592319 6.321138 4.956646 4.303347 0.000000 41 H 4.196563 4.776438 4.296375 4.955385 2.475203 42 H 2.491539 7.490834 8.824427 10.690718 8.999663 43 H 3.228692 6.971556 8.520713 10.600023 9.613840 41 42 43 41 H 0.000000 42 H 6.659504 0.000000 43 H 7.239264 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259633 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9810281280 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9468770254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3449 2679. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1269 225. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001311 -0.000000273 -0.000000082 2 9 -0.000000375 -0.000001721 0.000000032 3 9 -0.000001406 0.000001087 0.000000146 4 8 0.000001029 0.000000592 -0.000000196 5 1 0.000001170 0.000000808 -0.000000040 6 7 -0.000000076 0.000002040 -0.000000250 7 7 0.000000944 0.000001528 -0.000000102 8 7 0.000000202 0.000001745 -0.000000201 9 7 0.000000070 -0.000000108 0.000000040 10 7 -0.000000932 -0.000001887 0.000000170 11 6 0.000000467 0.000001499 -0.000000070 12 6 -0.000000236 0.000002026 0.000000328 13 6 0.000000212 0.000001688 -0.000000078 14 6 0.000000418 0.000000921 -0.000000043 15 6 -0.000000236 0.000000259 -0.000000173 16 6 -0.000000001 -0.000000453 0.000000049 17 6 -0.000000442 -0.000000845 0.000000170 18 6 -0.000001362 -0.000001075 0.000000142 19 6 -0.000001408 0.000000082 0.000000126 20 6 -0.000000917 0.000000340 0.000000101 21 6 0.000000027 0.000000496 0.000000088 22 6 0.000000413 0.000000037 -0.000000084 23 6 0.000001220 -0.000000694 -0.000000120 24 6 0.000000530 -0.000000574 -0.000000052 25 6 0.000000232 -0.000000814 0.000000002 26 6 0.000000701 -0.000001244 -0.000000031 27 6 0.000000395 -0.000001370 0.000000087 28 6 -0.000000364 -0.000001452 0.000000063 29 6 -0.000000887 -0.000001060 0.000000224 30 6 -0.000000537 -0.000000850 0.000000053 31 6 -0.000000580 -0.000001807 -0.000000050 32 1 0.000000933 0.000001443 -0.000000152 33 1 -0.000000767 0.000002364 0.000000004 34 1 0.000000571 -0.000000624 -0.000000044 35 1 -0.000001649 -0.000001305 0.000000134 36 1 -0.000000412 0.000000915 -0.000000013 37 1 0.000001671 -0.000001054 -0.000000145 38 1 0.000001293 -0.000001275 -0.000000075 39 1 0.000000787 -0.000001763 -0.000000052 40 1 -0.000001426 -0.000001037 0.000000128 41 1 -0.000000905 -0.000000512 0.000000093 42 1 -0.000000336 0.000001881 -0.000000019 43 1 0.000000655 0.000002045 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000880 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 0.000000054 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 23 72 DE= -1.64D-11 DEPred=-1.92D-11 R= 8.51D-01 Trust test= 8.51D-01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00159 0.00202 0.00393 0.01069 Eigenvalues --- 0.01154 0.01454 0.01473 0.01570 0.01755 Eigenvalues --- 0.01845 0.01854 0.01912 0.01989 0.02053 Eigenvalues --- 0.02098 0.02107 0.02151 0.02158 0.02187 Eigenvalues --- 0.02201 0.02212 0.02228 0.02265 0.02358 Eigenvalues --- 0.02383 0.02458 0.02501 0.02555 0.02658 Eigenvalues --- 0.02767 0.03664 0.03853 0.05300 0.05348 Eigenvalues --- 0.05790 0.05831 0.06609 0.06753 0.07128 Eigenvalues --- 0.07551 0.08252 0.09044 0.10211 0.12213 Eigenvalues --- 0.12945 0.13911 0.15628 0.15877 0.15961 Eigenvalues --- 0.15995 0.15997 0.16005 0.16017 0.16107 Eigenvalues --- 0.16667 0.17550 0.17913 0.19597 0.21031 Eigenvalues --- 0.21914 0.22160 0.22722 0.22759 0.23729 Eigenvalues --- 0.24046 0.24277 0.24367 0.24807 0.24883 Eigenvalues --- 0.25011 0.25160 0.25641 0.26024 0.26935 Eigenvalues --- 0.27261 0.29385 0.30470 0.31011 0.31620 Eigenvalues --- 0.32247 0.33313 0.34261 0.34818 0.34970 Eigenvalues --- 0.35039 0.35152 0.35209 0.35327 0.35376 Eigenvalues --- 0.35425 0.35492 0.35610 0.35698 0.35781 Eigenvalues --- 0.35962 0.35979 0.36110 0.40015 0.40577 Eigenvalues --- 0.42031 0.42555 0.43812 0.45789 0.46252 Eigenvalues --- 0.46654 0.47786 0.48404 0.48813 0.49665 Eigenvalues --- 0.50111 0.50904 0.52160 0.52332 0.53732 Eigenvalues --- 0.54772 0.56680 0.57627 0.58264 0.62124 Eigenvalues --- 0.64368 0.66801 1.27942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.51643180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66934 0.33066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 0.00000 -0.00000 3.23926 R3 2.53847 0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 -0.00000 -0.00000 0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 0.00000 -0.00000 1.84821 R6 2.59849 0.00000 0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 -0.00000 0.00000 2.50055 R9 2.55984 -0.00000 -0.00000 0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R12 2.74565 -0.00000 0.00000 0.00000 0.00000 2.74565 R13 2.45984 0.00000 0.00000 -0.00000 0.00000 2.45984 R14 2.60227 -0.00000 0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 0.00000 0.00000 -0.00000 0.00000 2.19203 R16 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.98240 -0.00000 -0.00000 0.00000 0.00000 2.98240 R22 2.77201 0.00000 -0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 -0.00000 -0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 0.00000 -0.00000 0.00000 2.99857 R26 2.54563 -0.00000 -0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73222 -0.00000 -0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R32 2.79179 -0.00000 -0.00000 0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58421 0.00000 0.00000 -0.00000 0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64681 0.00000 0.00000 -0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R40 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55426 -0.00000 0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 -0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 0.00000 -0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91046 0.00000 0.00000 -0.00000 0.00000 1.91046 A6 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09525 A7 2.27719 -0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 -0.00000 0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21302 -0.00000 0.00000 -0.00000 -0.00000 2.21302 A14 2.14412 0.00000 -0.00000 0.00000 0.00000 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92402 A16 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 0.00000 -0.00000 0.00000 1.87510 A20 1.90534 -0.00000 -0.00000 0.00000 0.00000 1.90534 A21 1.97560 0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00370 0.00000 -0.00000 -0.00000 -0.00000 2.00369 A23 2.00859 -0.00000 -0.00000 0.00000 0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 0.00000 0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 0.00000 -0.00000 -0.00000 2.02314 A27 2.16536 -0.00000 0.00000 -0.00000 -0.00000 2.16536 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A30 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09336 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 0.00000 -0.00000 0.00000 0.00000 2.08358 A33 2.10184 0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 0.00000 0.00000 -0.00000 0.00000 2.07534 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A38 2.05969 0.00000 -0.00000 -0.00000 -0.00000 2.05969 A39 2.16492 -0.00000 -0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11429 A41 2.05770 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02661 -0.00000 -0.00000 0.00000 -0.00000 2.02661 A46 2.12818 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 -0.00000 -0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 0.00000 0.00000 0.00000 0.00000 1.94730 A49 1.99239 0.00000 -0.00000 0.00000 0.00000 1.99239 A50 2.19504 0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 0.00000 -0.00000 0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 -0.00000 0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 0.00000 -0.00000 0.00000 -0.00000 2.20769 A58 2.11809 0.00000 -0.00000 0.00000 -0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 -0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 -0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 -0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 -0.00000 0.00000 2.09725 A68 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A71 2.09558 0.00000 0.00000 -0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 0.00000 0.00000 -0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 -0.00000 0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 3.13184 0.00000 0.00000 0.00000 0.00000 3.13184 D3 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D4 3.12311 -0.00000 -0.00000 -0.00000 -0.00000 3.12311 D5 -0.84886 0.00000 0.00000 -0.00000 -0.00000 -0.84886 D6 1.67852 -0.00000 0.00000 -0.00000 -0.00000 1.67851 D7 2.90045 -0.00000 0.00000 -0.00001 -0.00000 2.90044 D8 -0.00790 -0.00000 -0.00000 0.00000 -0.00000 -0.00790 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D10 0.00694 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13287 D12 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D13 3.11766 -0.00000 -0.00000 -0.00000 -0.00000 3.11766 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11937 0.00000 0.00000 0.00000 0.00000 -3.11937 D19 0.02053 0.00000 0.00000 -0.00000 0.00000 0.02053 D20 -0.84137 -0.00000 -0.00000 0.00001 0.00000 -0.84137 D21 -2.99578 0.00000 -0.00000 0.00001 0.00000 -2.99578 D22 1.21453 0.00000 -0.00000 0.00001 0.00000 1.21453 D23 2.27154 -0.00000 -0.00000 0.00000 0.00000 2.27154 D24 0.11713 0.00000 -0.00000 0.00000 0.00000 0.11713 D25 -1.95575 -0.00000 -0.00000 0.00000 0.00000 -1.95574 D26 -0.00346 -0.00000 -0.00000 0.00000 -0.00000 -0.00346 D27 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D29 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D30 1.17823 0.00000 0.00000 0.00000 0.00000 1.17823 D31 -1.30600 0.00000 0.00000 0.00000 0.00001 -1.30600 D32 -2.61178 0.00000 0.00000 0.00000 0.00000 -2.61178 D33 -2.99333 -0.00000 0.00000 0.00000 0.00000 -2.99333 D34 0.80562 0.00000 0.00000 0.00000 0.00000 0.80563 D35 -0.50016 -0.00000 0.00000 0.00000 0.00000 -0.50015 D36 -0.89629 -0.00000 0.00000 0.00000 0.00000 -0.89629 D37 2.90266 0.00000 0.00000 0.00000 0.00000 2.90267 D38 1.59688 0.00000 0.00000 0.00000 0.00000 1.59689 D39 -0.03236 0.00000 0.00000 -0.00000 0.00000 -0.03236 D40 -2.58343 -0.00000 -0.00000 0.00000 0.00000 -2.58343 D41 2.44211 -0.00000 -0.00000 -0.00000 -0.00000 2.44211 D42 -0.10896 -0.00000 -0.00000 0.00000 -0.00000 -0.10896 D43 0.08146 -0.00000 -0.00000 -0.00000 -0.00000 0.08146 D44 2.67880 0.00000 0.00000 0.00000 0.00000 2.67880 D45 -2.40038 -0.00000 -0.00000 -0.00000 -0.00000 -2.40039 D46 0.19696 -0.00000 0.00000 -0.00000 -0.00000 0.19696 D47 -2.87260 0.00000 0.00000 0.00000 0.00001 -2.87260 D48 0.28531 0.00000 -0.00000 0.00001 0.00000 0.28531 D49 -0.25156 0.00000 0.00000 0.00000 0.00000 -0.25155 D50 2.90635 0.00000 0.00000 0.00000 0.00000 2.90635 D51 2.31320 0.00000 0.00000 0.00001 0.00001 2.31321 D52 -0.81208 -0.00000 -0.00000 0.00001 0.00001 -0.81208 D53 0.01597 -0.00000 -0.00000 -0.00001 -0.00001 0.01596 D54 3.06219 -0.00000 -0.00000 -0.00001 -0.00001 3.06218 D55 -2.55519 -0.00000 -0.00000 -0.00000 -0.00001 -2.55519 D56 0.49103 -0.00000 -0.00000 -0.00000 -0.00001 0.49103 D57 1.16962 0.00000 -0.00000 -0.00001 -0.00001 1.16962 D58 -2.06734 0.00000 -0.00000 -0.00001 -0.00001 -2.06735 D59 -0.23756 0.00000 -0.00000 -0.00000 -0.00000 -0.23756 D60 -2.57425 0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 0.00000 -0.00000 0.00000 -0.00000 2.28078 D62 -0.05591 0.00000 -0.00000 0.00000 0.00000 -0.05591 D63 3.12857 -0.00000 -0.00000 -0.00000 -0.00000 3.12857 D64 -0.20735 0.00000 -0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02950 -0.00000 0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 0.00000 0.00000 -0.00000 -0.00000 2.91776 D67 -2.85083 0.00000 -0.00000 -0.00000 -0.00000 -2.85084 D68 0.45756 -0.00000 -0.00000 -0.00000 -0.00000 0.45755 D69 0.48154 -0.00000 -0.00000 -0.00000 -0.00000 0.48154 D70 -2.49325 -0.00000 -0.00000 -0.00000 -0.00000 -2.49326 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71496 0.00000 0.00000 0.00000 0.00000 2.71496 D73 2.79693 0.00000 0.00000 0.00000 0.00000 2.79694 D74 -0.24643 0.00000 0.00000 0.00000 0.00000 -0.24643 D75 -0.04919 0.00000 0.00000 0.00001 0.00001 -0.04918 D76 3.07538 0.00000 0.00000 0.00001 0.00001 3.07539 D77 1.28783 0.00000 0.00000 0.00001 0.00001 1.28784 D78 -1.87078 0.00000 0.00000 0.00001 0.00001 -1.87077 D79 -2.66727 0.00000 -0.00000 0.00001 0.00001 -2.66726 D80 0.45731 0.00000 0.00000 0.00001 0.00001 0.45731 D81 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D82 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D83 -3.12206 0.00000 0.00000 0.00000 0.00000 -3.12206 D84 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D85 -2.95246 0.00000 0.00000 0.00000 0.00000 -2.95246 D86 0.18976 0.00000 0.00000 0.00000 0.00000 0.18976 D87 0.19968 0.00000 0.00000 0.00000 0.00001 0.19969 D88 -2.94128 0.00000 0.00000 0.00000 0.00001 -2.94128 D89 -3.13196 0.00000 0.00000 0.00000 0.00000 -3.13195 D90 0.02183 0.00000 0.00000 0.00000 0.00000 0.02183 D91 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 0.00000 0.00000 -3.12039 D93 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 -0.00000 0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 0.00000 0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D105 0.00339 0.00000 -0.00000 0.00000 0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 -0.00000 0.00000 0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 -0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.310690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730819 5.239310 7.315616 2 9 0 -1.079501 8.016975 3.887088 3 9 0 3.945426 9.708243 4.073039 4 8 0 3.113677 5.632039 4.849711 5 1 0 3.280772 5.418304 3.910063 6 7 0 5.201785 7.490070 0.926811 7 7 0 4.345820 6.050952 2.432721 8 7 0 4.955708 7.084432 3.061150 9 7 0 2.068329 7.504053 8.474341 10 7 0 -0.544687 9.412645 15.371733 11 6 0 4.517527 6.343133 1.156026 12 6 0 5.454997 7.929710 2.148922 13 6 0 4.961423 7.152154 4.512498 14 6 0 3.563679 6.915108 5.054705 15 6 0 2.451258 8.030364 4.957262 16 6 0 1.093629 7.559636 4.619578 17 6 0 0.155054 8.435487 4.211390 18 6 0 0.398038 9.853903 4.350936 19 6 0 1.687889 10.265464 4.332406 20 6 0 2.695002 9.394188 4.474924 21 6 0 3.121744 7.536339 6.307905 22 6 0 2.340421 6.870443 7.370304 23 6 0 1.069818 5.464130 8.881124 24 6 0 1.347527 6.719537 9.346854 25 6 0 0.942856 7.281666 10.650171 26 6 0 0.410095 6.470426 11.660037 27 6 0 0.023791 7.013317 12.874787 28 6 0 0.172642 8.387160 13.098259 29 6 0 0.710423 9.207540 12.100514 30 6 0 1.091112 8.653322 10.888502 31 6 0 -0.223965 8.954238 14.355594 32 1 0 4.136192 5.705679 0.371701 33 1 0 5.982301 8.833449 2.414691 34 1 0 0.856511 6.508460 4.717752 35 1 0 -0.441692 10.492490 4.620387 36 1 0 3.768365 8.308185 6.712436 37 1 0 0.512357 4.671919 9.358884 38 1 0 0.303133 5.402214 11.508122 39 1 0 -0.386402 6.377950 13.651268 40 1 0 0.826373 10.271019 12.275774 41 1 0 1.507930 9.282453 10.111323 42 1 0 5.362884 8.117182 4.807496 43 1 0 5.603936 6.360711 4.906196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231455 0.000000 3 F 5.948962 5.305172 0.000000 4 O 2.854334 4.919075 4.232075 0.000000 5 H 3.745956 5.075982 4.344180 0.978030 0.000000 6 N 7.611199 6.963865 4.049380 4.816805 4.108807 7 N 5.598183 5.951011 4.028242 2.745087 1.927981 8 N 5.648439 6.162431 2.988138 2.949826 2.510388 9 N 2.566246 5.587021 5.268151 4.211310 5.162655 10 N 9.353912 11.581493 12.161784 11.763909 12.726303 11 C 6.850162 6.448811 4.490014 4.014942 3.157466 12 C 6.913934 6.762285 3.023939 4.249157 3.759792 13 C 4.685429 6.134477 2.785492 2.416325 2.488725 14 C 3.358481 4.912897 2.985130 1.375060 1.905431 15 C 3.724359 3.689405 2.414470 2.490447 2.933867 16 C 3.613661 2.338416 3.612196 2.801641 3.142024 17 C 4.725971 1.343298 4.000746 4.125558 4.354802 18 C 5.644475 2.402619 3.561236 5.044562 5.308396 19 C 5.844965 3.593391 2.339709 4.875357 5.119630 20 C 5.124665 4.060682 1.350445 3.803882 4.058306 21 C 2.868187 4.872558 3.223390 2.398490 3.203281 22 C 1.742183 5.014298 4.636928 2.912895 3.868622 23 C 1.714141 6.006411 7.028463 4.523035 5.440759 24 C 2.542423 6.114151 6.595041 4.952397 5.915179 25 C 3.988906 7.097175 7.626426 6.409296 7.373401 26 C 4.704674 8.064083 8.974662 7.375147 8.331257 27 C 6.079920 9.110615 10.005629 8.709602 9.670484 28 C 6.765784 9.303256 9.870855 9.180356 10.143842 29 C 6.299469 8.490090 8.669273 8.434096 9.383416 30 C 4.982993 7.357737 7.463947 7.048824 7.997410 31 C 8.196534 10.545142 11.121299 10.608425 11.571307 32 H 7.363509 6.701006 5.454980 4.593858 3.651620 33 H 7.417008 7.259726 2.768436 4.940379 4.604087 34 H 3.020605 2.591092 4.493958 2.424939 2.778101 35 H 6.291260 2.659455 4.490149 6.026377 6.333140 36 H 3.732749 5.618647 2.992980 3.325675 4.054930 37 H 2.445716 6.607871 8.067880 5.293519 6.157180 38 H 4.431922 8.174889 9.332130 7.230935 8.160705 39 H 6.776401 9.925019 11.027151 9.501281 10.452759 40 H 7.123152 8.892869 8.793752 9.049769 9.977878 41 H 4.920637 6.858377 6.525609 6.602160 7.518660 42 H 5.269223 6.508572 2.253905 3.352111 3.524844 43 H 4.697220 6.960612 3.827633 2.595292 2.697685 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172145 6.618130 6.149446 0.000000 10 N 15.664418 14.235030 13.683032 7.618700 0.000000 11 C 1.355069 1.320910 2.090699 7.804104 15.399163 12 C 1.323236 2.200124 1.340129 7.187603 14.595823 13 C 3.609586 2.432505 1.452938 4.918337 12.383459 14 C 4.478111 2.869374 2.437350 3.778471 11.382330 15 C 4.909363 3.725686 3.280594 3.576798 10.924633 16 C 5.524339 4.199431 4.191679 3.976472 11.032976 17 C 6.095225 5.139279 5.118074 4.764551 11.224871 18 C 6.355181 5.807492 5.486882 5.031316 11.069842 19 C 5.625687 5.332496 4.734311 4.992570 11.295062 20 C 4.743282 4.251237 3.527679 4.467737 11.368218 21 C 5.769305 4.326868 3.756203 2.409185 9.955713 22 C 7.077425 5.391930 5.045228 1.301689 8.877472 23 C 9.189596 7.256614 7.183148 2.307332 7.766943 24 C 9.292263 7.565844 7.256872 1.377061 6.865310 25 C 10.617233 8.978937 8.586916 2.459752 5.389527 26 C 11.798394 10.040381 9.745792 3.737215 4.831661 27 C 13.030465 11.342081 10.983457 4.876974 3.509228 28 C 13.200045 11.688755 11.194569 5.074852 2.595162 29 C 12.164443 10.800295 10.209805 4.230236 3.509736 30 C 10.839099 9.426860 8.869271 2.846743 4.832367 31 C 14.557293 13.094537 12.565415 6.476634 1.159973 32 H 2.151206 2.100229 3.131405 8.553536 16.144757 33 H 2.151200 3.228108 2.128582 7.335246 14.519710 34 H 5.849461 4.195946 4.458643 4.070832 11.131261 35 H 7.382809 6.887192 6.570997 5.484881 10.805929 36 H 6.016432 4.872834 4.029794 2.577026 9.736821 37 H 10.051496 8.035478 8.076202 3.350290 7.729565 38 H 11.845678 9.956259 9.789160 4.091145 5.632925 39 H 13.941896 12.180175 11.882250 5.839039 3.492052 40 H 12.477054 11.273028 10.588439 4.863070 3.493075 41 H 10.060441 8.800974 8.150056 2.481222 5.648194 42 H 3.934328 3.308063 2.069321 4.967472 12.172951 43 H 4.156041 2.792290 2.085226 5.151642 12.515883 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481014 2.536671 0.000000 14 C 4.054217 3.612489 1.517850 0.000000 15 C 4.643878 4.113314 2.696293 1.578217 0.000000 16 C 5.019876 5.026195 3.890674 2.589576 1.476067 17 C 5.722269 5.709552 4.983853 3.826416 2.448061 18 C 6.285152 5.841594 5.305661 4.376424 2.812231 19 C 5.786270 4.941098 4.521190 3.907069 2.443123 20 C 4.862675 3.895196 3.188227 2.690090 1.466996 21 C 5.469351 4.784971 2.599135 1.466883 1.586773 22 C 6.605686 6.171342 3.887939 2.619228 2.679640 23 C 8.505085 8.404250 6.089245 4.792302 4.887804 24 C 8.790918 8.375324 6.051314 4.834472 4.712219 25 C 10.188126 9.646275 7.337349 6.189695 5.936754 26 C 11.279248 10.864707 8.500980 7.333024 7.178227 27 C 12.568697 12.057444 9.712227 8.584528 8.343511 28 C 12.871403 12.165547 9.908227 8.852391 8.461397 29 C 11.936527 11.098559 8.937203 7.939756 7.445958 30 C 10.573475 9.795273 7.608301 6.570249 6.117000 31 C 14.266331 13.501967 11.270417 10.247480 9.815244 32 H 1.080245 3.137527 4.463125 4.870422 5.410224 33 H 3.151424 1.079549 2.875715 4.061950 4.424689 34 H 5.110407 5.455723 4.160141 2.758199 2.217380 35 H 7.335722 6.888173 6.353199 5.387884 3.813753 36 H 5.941074 4.879921 2.756723 2.175001 2.211920 37 H 9.280152 9.328797 7.030876 5.733099 5.866240 38 H 11.216610 10.978368 8.584912 7.386921 7.378034 39 H 13.423144 12.993609 10.616767 9.475894 9.293467 40 H 12.357253 11.378006 9.332439 8.420144 7.824411 41 H 9.894171 8.989388 6.914596 5.949775 5.387202 42 H 4.146698 2.666767 1.086036 2.177897 2.916767 43 H 3.904403 3.175925 1.092796 2.119448 3.567874 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785160 2.390198 1.354047 0.000000 20 C 2.439447 2.727617 2.345795 1.339295 0.000000 21 C 2.638985 3.742337 4.076690 3.661510 2.644528 22 C 3.097736 4.147761 4.668026 4.602259 3.857232 23 C 4.748946 5.610006 6.343816 6.642714 6.123821 24 C 4.808052 5.544318 5.973690 6.150945 5.718842 25 C 6.038879 6.588614 6.825950 7.026541 6.757696 26 C 7.156931 7.707714 8.054255 8.350404 8.086720 27 C 8.342151 8.780332 8.992498 9.290745 9.130258 28 C 8.568608 8.887018 8.872306 9.091985 9.040925 29 C 7.669865 7.946242 7.782758 7.900515 7.881816 30 C 6.363613 6.745924 6.682928 6.777724 6.652469 31 C 9.923254 10.164528 10.064267 10.287798 10.312205 32 H 5.544259 6.168024 6.856811 6.517132 5.702504 33 H 5.512099 6.110917 5.997863 4.916327 3.919862 34 H 1.082051 2.112315 3.396577 3.867138 3.430225 35 H 3.310413 2.180515 1.088827 2.160923 3.326601 36 H 3.477728 4.396300 4.396024 3.718045 2.708869 37 H 5.580127 6.386611 7.207328 7.611511 7.135603 38 H 7.261638 7.903478 8.429226 8.778363 8.433432 39 H 9.228126 9.676670 9.959607 10.308086 10.138937 40 H 8.126522 8.297839 7.947359 7.989952 8.069317 41 H 5.770529 6.112024 5.894105 5.864689 5.761131 42 H 4.309607 5.251491 5.279616 4.283271 2.976398 43 H 4.675729 5.871777 6.293813 5.559834 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493204 5.522119 4.950430 3.765462 2.422087 30 C 5.133516 4.137288 3.768418 2.486354 1.400079 31 C 8.830035 7.727390 6.620012 5.705345 4.229554 32 H 6.294357 7.318600 9.048274 9.452932 10.877871 33 H 5.002239 6.455601 8.792016 8.602594 9.778914 34 H 2.952356 3.060891 4.297650 4.659854 5.983219 35 H 4.927942 5.331173 6.761874 6.306818 6.970269 36 H 1.085131 2.130473 4.480403 3.914641 4.954090 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288189 4.840225 2.737291 2.738098 2.162792 39 H 8.220337 6.865029 5.070495 4.653082 3.404440 40 H 6.954327 6.157913 5.889746 4.632839 3.404759 41 H 4.485455 3.744866 4.035459 2.679306 2.147746 42 H 2.758861 4.154230 6.485642 6.219508 7.373710 43 H 3.083531 4.120945 6.096075 6.161592 7.454333 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386021 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911975 13.226825 13.596519 12.710781 11.338616 33 H 11.050329 12.174987 12.169221 11.033938 9.785788 34 H 6.956728 8.214957 8.615689 7.862032 6.537097 35 H 8.152251 8.969750 8.756948 7.676637 6.709791 36 H 6.255725 7.326192 7.328998 6.260290 4.972558 37 H 2.922394 4.252342 5.282172 5.303548 4.304214 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613898 9.736817 9.785104 8.719082 7.450780 43 H 8.520703 9.749992 10.035704 9.154732 7.836430 31 32 33 34 35 31 C 0.000000 32 H 15.003778 0.000000 33 H 13.457990 4.167118 0.000000 34 H 10.001863 5.503537 6.081397 0.000000 35 H 9.858391 7.869047 6.991795 4.191336 0.000000 36 H 8.647194 6.863909 4.862923 3.961902 5.183863 37 H 6.621747 9.745270 9.770386 5.003143 7.565884 38 H 4.582882 11.781523 11.256856 6.902111 8.596892 39 H 2.675765 14.044668 13.147262 9.020509 9.924178 40 H 2.676336 13.172098 11.220122 8.442835 7.762859 41 H 4.595761 10.703332 8.914020 6.100000 5.951100 42 H 11.094131 5.195805 2.573369 4.785754 6.274568 43 H 11.400962 4.810923 3.530608 4.753461 7.328226 36 37 38 39 40 36 H 0.000000 37 H 5.552270 0.000000 38 H 6.591746 2.279545 0.000000 39 H 8.314763 4.705621 2.453690 0.000000 40 H 6.592326 6.321137 4.956646 4.303347 0.000000 41 H 4.196570 4.776437 4.296375 4.955385 2.475203 42 H 2.491540 7.490834 8.824428 10.690722 8.999674 43 H 3.228696 6.971558 8.520719 10.600034 9.613860 41 42 43 41 H 0.000000 42 H 6.659513 0.000000 43 H 7.239281 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259640 0.0643841 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9817318063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9475806824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000012 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2315 1640. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2325 1623. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001286 -0.000000270 -0.000000124 2 9 -0.000000261 -0.000001643 0.000000072 3 9 -0.000001205 0.000001131 0.000000023 4 8 0.000001071 0.000000580 -0.000000125 5 1 0.000001153 0.000000785 -0.000000112 6 7 0.000000034 0.000001934 0.000000036 7 7 0.000000709 0.000001313 -0.000000148 8 7 0.000000229 0.000001798 -0.000000013 9 7 0.000000108 -0.000000132 -0.000000005 10 7 -0.000000841 -0.000001965 0.000000145 11 6 0.000000736 0.000001652 -0.000000105 12 6 -0.000000334 0.000002171 -0.000000241 13 6 0.000000168 0.000001678 -0.000000003 14 6 0.000000336 0.000000921 -0.000000049 15 6 -0.000000268 0.000000154 0.000000155 16 6 -0.000000067 -0.000000433 -0.000000025 17 6 -0.000000515 -0.000001096 0.000000012 18 6 -0.000001296 -0.000000652 0.000000150 19 6 -0.000001596 -0.000000327 0.000000140 20 6 -0.000000994 0.000000571 0.000000081 21 6 0.000000029 0.000000619 -0.000000031 22 6 0.000000361 0.000000106 -0.000000060 23 6 0.000001181 -0.000000703 -0.000000098 24 6 0.000000523 -0.000000588 -0.000000007 25 6 0.000000205 -0.000000871 -0.000000012 26 6 0.000000653 -0.000001220 -0.000000067 27 6 0.000000374 -0.000001583 -0.000000003 28 6 -0.000000320 -0.000001448 0.000000028 29 6 -0.000000745 -0.000001012 0.000000049 30 6 -0.000000513 -0.000000812 0.000000066 31 6 -0.000000724 -0.000001642 0.000000205 32 1 0.000001004 0.000001406 -0.000000083 33 1 -0.000000769 0.000002345 0.000000033 34 1 0.000000580 -0.000000628 -0.000000057 35 1 -0.000001639 -0.000001360 0.000000241 36 1 -0.000000396 0.000000889 0.000000016 37 1 0.000001669 -0.000001042 -0.000000124 38 1 0.000001249 -0.000001244 -0.000000087 39 1 0.000000755 -0.000001757 -0.000000026 40 1 -0.000001376 -0.000001021 0.000000177 41 1 -0.000000885 -0.000000535 0.000000116 42 1 -0.000000317 0.000001901 -0.000000020 43 1 0.000000648 0.000002031 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000082 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 23 73 DE= -7.73D-12 DEPred=-8.31D-12 R= 9.30D-01 Trust test= 9.30D-01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00178 0.00303 0.00760 0.00987 Eigenvalues --- 0.01077 0.01492 0.01535 0.01569 0.01797 Eigenvalues --- 0.01844 0.01872 0.01924 0.02035 0.02082 Eigenvalues --- 0.02100 0.02107 0.02152 0.02158 0.02189 Eigenvalues --- 0.02202 0.02212 0.02226 0.02273 0.02372 Eigenvalues --- 0.02406 0.02459 0.02535 0.02557 0.02650 Eigenvalues --- 0.02788 0.03632 0.04745 0.05059 0.05319 Eigenvalues --- 0.05806 0.05856 0.06566 0.06864 0.07234 Eigenvalues --- 0.07580 0.08326 0.09001 0.10013 0.12215 Eigenvalues --- 0.12917 0.13934 0.15740 0.15886 0.15962 Eigenvalues --- 0.15997 0.16000 0.16005 0.16020 0.16084 Eigenvalues --- 0.16596 0.17542 0.17941 0.19182 0.21018 Eigenvalues --- 0.22006 0.22444 0.22790 0.22912 0.23683 Eigenvalues --- 0.23886 0.24098 0.24375 0.24590 0.24898 Eigenvalues --- 0.25012 0.25034 0.25687 0.26004 0.26722 Eigenvalues --- 0.27278 0.29819 0.30300 0.30749 0.31720 Eigenvalues --- 0.32330 0.33271 0.34395 0.34839 0.34978 Eigenvalues --- 0.35031 0.35181 0.35243 0.35356 0.35397 Eigenvalues --- 0.35430 0.35492 0.35653 0.35685 0.35785 Eigenvalues --- 0.35974 0.35978 0.36200 0.40020 0.40497 Eigenvalues --- 0.42048 0.42555 0.43868 0.45819 0.46571 Eigenvalues --- 0.46705 0.47846 0.48516 0.48761 0.49726 Eigenvalues --- 0.50694 0.50938 0.52176 0.52402 0.53552 Eigenvalues --- 0.54616 0.56611 0.57364 0.58303 0.61694 Eigenvalues --- 0.64414 0.66654 1.28343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.72248381D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23020 0.76980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 -0.00000 0.00000 3.29225 R2 3.23926 0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 0.00000 -0.00000 0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R12 2.74565 0.00000 -0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 -0.00000 -0.00000 0.00000 0.00000 2.45984 R14 2.60227 -0.00000 0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 0.00000 -0.00000 0.00000 0.00000 2.98240 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99857 0.00000 -0.00000 0.00000 0.00000 2.99857 R26 2.54563 -0.00000 -0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73222 0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 -0.00000 -0.00000 0.00000 0.00000 2.55878 R30 2.05758 -0.00000 -0.00000 0.00000 0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 0.00000 0.00000 2.53090 R32 2.79179 -0.00000 0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 -0.00000 0.00000 0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 -0.00000 0.00000 2.64577 R39 2.61819 -0.00000 -0.00000 0.00000 -0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R41 2.64531 0.00000 0.00000 -0.00000 0.00000 2.64531 R42 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R44 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 0.00000 0.00000 0.00000 1.86631 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91046 -0.00000 -0.00000 0.00000 0.00000 1.91046 A6 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A7 2.27719 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 0.00000 0.00000 -0.00000 0.00000 1.94927 A9 2.00023 0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21302 0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 0.00000 -0.00000 2.14412 A15 1.92402 0.00000 0.00000 -0.00000 -0.00000 1.92402 A16 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 -0.00000 0.00000 0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 0.00000 0.00000 1.87510 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A23 2.00859 0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 0.00000 0.00000 2.11353 A26 2.02314 0.00000 0.00000 -0.00000 0.00000 2.02314 A27 2.16536 -0.00000 0.00000 -0.00000 0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 0.00000 0.00000 1.95420 A29 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 -0.00000 -0.00000 0.00000 0.00000 2.08358 A33 2.10184 -0.00000 0.00000 -0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07534 0.00000 -0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 0.00000 0.00000 2.04537 A38 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 A39 2.16492 0.00000 0.00000 -0.00000 -0.00000 2.16492 A40 2.11429 0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 0.00000 0.00000 -0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 0.00000 0.00000 2.11162 A44 2.19298 0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02661 -0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 -0.00000 0.00000 -0.00000 0.00000 2.12818 A47 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A48 1.94730 -0.00000 -0.00000 0.00000 -0.00000 1.94730 A49 1.99239 -0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 -0.00000 -0.00000 0.00000 -0.00000 1.93171 A53 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 -0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 0.00000 -0.00000 0.00000 -0.00000 2.07714 A61 2.10744 0.00000 0.00000 -0.00000 0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 0.00000 -0.00000 2.09239 A69 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A70 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A74 2.08011 0.00000 -0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13184 0.00000 -0.00000 0.00000 0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 -0.00000 -0.00000 -0.00739 D4 3.12311 0.00000 0.00000 -0.00000 0.00000 3.12311 D5 -0.84886 -0.00000 0.00000 0.00000 0.00001 -0.84885 D6 1.67851 0.00000 0.00000 0.00000 0.00001 1.67852 D7 2.90044 0.00000 0.00000 0.00000 0.00001 2.90045 D8 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00790 D9 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D10 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13287 -0.00000 -0.00000 0.00000 -0.00000 -3.13287 D12 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D13 3.11766 0.00000 0.00000 -0.00000 -0.00000 3.11765 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13695 -0.00000 -0.00000 0.00000 -0.00000 -3.13695 D16 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 0.00000 0.00000 -0.00000 0.00000 3.13579 D18 -3.11937 -0.00000 -0.00000 0.00000 0.00000 -3.11937 D19 0.02053 -0.00000 -0.00000 0.00000 0.00000 0.02053 D20 -0.84137 -0.00000 -0.00000 -0.00001 -0.00001 -0.84138 D21 -2.99578 -0.00000 -0.00000 -0.00001 -0.00001 -2.99579 D22 1.21453 -0.00000 -0.00000 -0.00001 -0.00001 1.21452 D23 2.27154 -0.00000 -0.00000 -0.00001 -0.00001 2.27153 D24 0.11713 -0.00000 -0.00000 -0.00001 -0.00001 0.11712 D25 -1.95574 0.00000 -0.00000 -0.00001 -0.00001 -1.95576 D26 -0.00346 0.00000 0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 0.00000 -0.00000 -3.13477 D30 1.17823 -0.00000 -0.00000 0.00000 -0.00000 1.17823 D31 -1.30600 -0.00000 -0.00000 0.00000 -0.00000 -1.30600 D32 -2.61178 -0.00000 -0.00000 0.00000 -0.00000 -2.61178 D33 -2.99333 0.00000 -0.00000 0.00000 -0.00000 -2.99333 D34 0.80563 -0.00000 -0.00000 0.00000 -0.00000 0.80562 D35 -0.50015 -0.00000 -0.00000 0.00000 -0.00000 -0.50016 D36 -0.89629 -0.00000 -0.00000 0.00000 -0.00000 -0.89629 D37 2.90267 -0.00000 -0.00000 0.00000 -0.00000 2.90267 D38 1.59689 -0.00000 -0.00000 0.00000 -0.00000 1.59689 D39 -0.03236 0.00000 -0.00000 -0.00000 -0.00000 -0.03236 D40 -2.58343 0.00000 -0.00000 -0.00000 -0.00000 -2.58344 D41 2.44211 0.00000 0.00000 -0.00000 -0.00000 2.44211 D42 -0.10896 0.00000 0.00000 -0.00000 -0.00000 -0.10896 D43 0.08146 -0.00000 0.00000 0.00000 0.00000 0.08146 D44 2.67880 -0.00000 -0.00000 0.00000 0.00000 2.67880 D45 -2.40039 -0.00000 0.00000 -0.00000 0.00000 -2.40038 D46 0.19696 -0.00000 0.00000 -0.00000 0.00000 0.19696 D47 -2.87260 -0.00000 -0.00000 0.00000 -0.00000 -2.87260 D48 0.28531 -0.00000 -0.00000 0.00000 -0.00000 0.28531 D49 -0.25155 -0.00000 -0.00000 0.00000 -0.00000 -0.25155 D50 2.90635 -0.00000 -0.00000 0.00000 -0.00000 2.90635 D51 2.31321 -0.00000 -0.00000 0.00000 -0.00000 2.31320 D52 -0.81208 -0.00000 -0.00000 0.00000 -0.00000 -0.81208 D53 0.01596 0.00000 0.00001 -0.00001 0.00000 0.01596 D54 3.06218 0.00000 0.00000 -0.00000 0.00000 3.06218 D55 -2.55519 0.00000 0.00001 -0.00001 -0.00000 -2.55519 D56 0.49103 0.00000 0.00000 -0.00000 -0.00000 0.49103 D57 1.16962 -0.00000 0.00001 -0.00001 0.00000 1.16962 D58 -2.06735 -0.00000 0.00001 -0.00000 0.00000 -2.06735 D59 -0.23756 -0.00000 0.00000 -0.00000 -0.00000 -0.23756 D60 -2.57425 -0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28078 -0.00000 0.00000 -0.00000 -0.00000 2.28078 D62 -0.05591 -0.00000 -0.00000 -0.00000 -0.00000 -0.05591 D63 3.12857 0.00000 0.00000 -0.00000 -0.00000 3.12857 D64 -0.20735 -0.00000 0.00000 -0.00000 0.00000 -0.20735 D65 -0.02950 0.00000 0.00000 -0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 0.00000 0.00000 0.00000 2.91776 D67 -2.85084 0.00000 0.00000 -0.00000 0.00000 -2.85084 D68 0.45755 0.00000 0.00000 -0.00000 0.00000 0.45755 D69 0.48154 0.00000 0.00000 -0.00000 0.00000 0.48154 D70 -2.49326 0.00000 0.00000 -0.00000 -0.00000 -2.49326 D71 -0.24881 -0.00000 -0.00000 0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 0.00000 0.00000 2.71496 D73 2.79694 -0.00000 -0.00000 0.00000 0.00000 2.79694 D74 -0.24643 -0.00000 -0.00000 0.00000 0.00000 -0.24643 D75 -0.04918 -0.00000 -0.00001 -0.00000 -0.00001 -0.04919 D76 3.07539 -0.00000 -0.00001 0.00000 -0.00001 3.07539 D77 1.28784 -0.00000 -0.00001 -0.00000 -0.00001 1.28783 D78 -1.87077 -0.00000 -0.00001 0.00000 -0.00001 -1.87077 D79 -2.66726 -0.00000 -0.00001 -0.00000 -0.00001 -2.66727 D80 0.45731 -0.00000 -0.00001 -0.00000 -0.00001 0.45731 D81 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D82 3.13871 0.00000 0.00000 -0.00000 0.00000 3.13872 D83 -3.12206 -0.00000 -0.00000 -0.00000 -0.00000 -3.12206 D84 0.00940 0.00000 0.00000 -0.00000 -0.00000 0.00940 D85 -2.95246 -0.00000 -0.00000 -0.00000 -0.00000 -2.95246 D86 0.18976 -0.00000 -0.00000 0.00000 -0.00000 0.18976 D87 0.19969 -0.00000 -0.00000 0.00000 -0.00000 0.19968 D88 -2.94128 -0.00000 -0.00000 0.00000 -0.00000 -2.94128 D89 -3.13195 -0.00000 -0.00000 0.00000 -0.00000 -3.13196 D90 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D91 0.00902 -0.00000 -0.00000 0.00000 -0.00000 0.00902 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D94 -0.00642 0.00000 0.00000 -0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 -0.00000 0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D99 3.12477 -0.00000 0.00000 0.00000 0.00000 3.12477 D100 -0.01062 -0.00000 0.00000 -0.00000 0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00445 D105 0.00339 -0.00000 -0.00000 0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.374426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730807 5.239315 7.315611 2 9 0 -1.079500 8.016969 3.887076 3 9 0 3.945423 9.708245 4.073040 4 8 0 3.113679 5.632040 4.849712 5 1 0 3.280780 5.418302 3.910066 6 7 0 5.201783 7.490070 0.926814 7 7 0 4.345836 6.050944 2.432727 8 7 0 4.955711 7.084433 3.061154 9 7 0 2.068326 7.504054 8.474341 10 7 0 -0.544671 9.412641 15.371741 11 6 0 4.517539 6.343125 1.156031 12 6 0 5.454989 7.929716 2.148924 13 6 0 4.961423 7.152158 4.512501 14 6 0 3.563678 6.915110 5.054706 15 6 0 2.451256 8.030364 4.957259 16 6 0 1.093628 7.559634 4.619571 17 6 0 0.155053 8.435483 4.211381 18 6 0 0.398034 9.853900 4.350928 19 6 0 1.687885 10.265463 4.332401 20 6 0 2.694999 9.394188 4.474921 21 6 0 3.121739 7.536341 6.307904 22 6 0 2.340415 6.870446 7.370302 23 6 0 1.069807 5.464134 8.881119 24 6 0 1.347522 6.719539 9.346852 25 6 0 0.942855 7.281667 10.650172 26 6 0 0.410088 6.470428 11.660035 27 6 0 0.023788 7.013317 12.874786 28 6 0 0.172650 8.387158 13.098264 29 6 0 0.710436 9.207537 12.100521 30 6 0 1.091121 8.653321 10.888507 31 6 0 -0.223953 8.954235 14.355601 32 1 0 4.136212 5.705665 0.371708 33 1 0 5.982282 8.833462 2.414692 34 1 0 0.856512 6.508458 4.717743 35 1 0 -0.441698 10.492485 4.620378 36 1 0 3.768358 8.308189 6.712435 37 1 0 0.512344 4.671924 9.358879 38 1 0 0.303117 5.402216 11.508116 39 1 0 -0.386409 6.377950 13.651266 40 1 0 0.826395 10.271015 12.275785 41 1 0 1.507943 9.282451 10.111330 42 1 0 5.362882 8.117187 4.807498 43 1 0 5.603937 6.360717 4.906202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231447 0.000000 3 F 5.948961 5.305172 0.000000 4 O 2.854335 4.919076 4.232076 0.000000 5 H 3.745957 5.075987 4.344183 0.978030 0.000000 6 N 7.611196 6.963856 4.049380 4.816802 4.108803 7 N 5.598186 5.951022 4.028251 2.745088 1.927981 8 N 5.648440 6.162431 2.988141 2.949825 2.510386 9 N 2.566246 5.587029 5.268150 4.211310 5.162656 10 N 9.353913 11.581514 12.161783 11.763909 12.726304 11 C 6.850161 6.448815 4.490021 4.014940 3.157464 12 C 6.913932 6.762273 3.023934 4.249153 3.759788 13 C 4.685432 6.134477 2.785492 2.416325 2.488723 14 C 3.358482 4.912897 2.985130 1.375060 1.905431 15 C 3.724356 3.689405 2.414470 2.490447 2.933870 16 C 3.613656 2.338416 3.612196 2.801641 3.142028 17 C 4.725964 1.343298 4.000746 4.125558 4.354807 18 C 5.644468 2.402619 3.561236 5.044562 5.308400 19 C 5.844960 3.593391 2.339709 4.875357 5.119635 20 C 5.124662 4.060682 1.350445 3.803882 4.058310 21 C 2.868187 4.872558 3.223389 2.398489 3.203282 22 C 1.742183 5.014300 4.636927 2.912895 3.868623 23 C 1.714141 6.006410 7.028462 4.523036 5.440761 24 C 2.542423 6.114157 6.595040 4.952397 5.915180 25 C 3.988906 7.097187 7.626425 6.409297 7.373402 26 C 4.704673 8.064090 8.974662 7.375147 8.331258 27 C 6.079920 9.110626 10.005628 8.709602 9.670485 28 C 6.765785 9.303273 9.870854 9.180356 10.143844 29 C 6.299469 8.490112 8.669273 8.434096 9.383418 30 C 4.982994 7.357757 7.463947 7.048825 7.997412 31 C 8.196534 10.545162 11.121299 10.608425 11.571308 32 H 7.363508 6.701015 5.454989 4.593856 3.651619 33 H 7.417004 7.259707 2.768421 4.940375 4.604082 34 H 3.020601 2.591092 4.493958 2.424939 2.778104 35 H 6.291252 2.659455 4.490149 6.026377 6.333145 36 H 3.732750 5.618647 2.992978 3.325675 4.054930 37 H 2.445716 6.607868 8.067878 5.293520 6.157181 38 H 4.431922 8.174889 9.332129 7.230935 8.160705 39 H 6.776401 9.925027 11.027151 9.501282 10.452760 40 H 7.123152 8.892896 8.793752 9.049769 9.977880 41 H 4.920637 6.858400 6.525608 6.602160 7.518663 42 H 5.269227 6.508572 2.253904 3.352111 3.524843 43 H 4.697226 6.960612 3.827633 2.595293 2.697682 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186435 1.354610 0.000000 9 N 8.172142 6.618133 6.149445 0.000000 10 N 15.664416 14.235033 13.683030 7.618699 0.000000 11 C 1.355069 1.320910 2.090699 7.804105 15.399166 12 C 1.323237 2.200125 1.340129 7.187599 14.595817 13 C 3.609586 2.432505 1.452938 4.918335 12.383455 14 C 4.478108 2.869378 2.437350 3.778471 11.382329 15 C 4.909358 3.725694 3.280594 3.576801 10.924638 16 C 5.524331 4.199440 4.191679 3.976478 11.032987 17 C 6.095217 5.139290 5.118074 4.764557 11.224887 18 C 6.355175 5.807505 5.486883 5.031321 11.069856 19 C 5.625683 5.332508 4.734313 4.992573 11.295071 20 C 4.743279 4.251248 3.527681 4.467739 11.368223 21 C 5.769302 4.326871 3.756203 2.409185 9.955712 22 C 7.077422 5.391934 5.045228 1.301689 8.877472 23 C 9.189593 7.256616 7.183148 2.307332 7.766944 24 C 9.292260 7.565847 7.256872 1.377061 6.865310 25 C 10.617231 8.978940 8.586915 2.459752 5.389527 26 C 11.798391 10.040383 9.745791 3.737215 4.831661 27 C 13.030463 11.342084 10.983456 4.876974 3.509228 28 C 13.200043 11.688758 11.194568 5.074852 2.595162 29 C 12.164440 10.800299 10.209804 4.230236 3.509736 30 C 10.839097 9.426864 8.869269 2.846742 4.832367 31 C 14.557290 13.094541 12.565413 6.476633 1.159973 32 H 2.151206 2.100229 3.131405 8.553539 16.144762 33 H 2.151200 3.228109 2.128582 7.335239 14.519700 34 H 5.849452 4.195951 4.458641 4.070840 11.131274 35 H 7.382803 6.887204 6.570999 5.484886 10.805947 36 H 6.016431 4.872837 4.029795 2.577024 9.736817 37 H 10.051492 8.035480 8.076203 3.350290 7.729566 38 H 11.845675 9.956260 9.789160 4.091146 5.632925 39 H 13.941893 12.180177 11.882249 5.839040 3.492052 40 H 12.477051 11.273032 10.588436 4.863069 3.493075 41 H 10.060439 8.800979 8.150054 2.481222 5.648194 42 H 3.934328 3.308063 2.069321 4.967471 12.172946 43 H 4.156043 2.792285 2.085225 5.151638 12.515875 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481013 2.536671 0.000000 14 C 4.054218 3.612485 1.517850 0.000000 15 C 4.643881 4.113306 2.696293 1.578218 0.000000 16 C 5.019878 5.026185 3.890673 2.589576 1.476067 17 C 5.722274 5.709541 4.983853 3.826416 2.448061 18 C 6.285159 5.841584 5.305661 4.376424 2.812230 19 C 5.786278 4.941089 4.521190 3.907070 2.443123 20 C 4.862682 3.895188 3.188227 2.690090 1.466996 21 C 5.469352 4.784967 2.599135 1.466882 1.586773 22 C 6.605687 6.171338 3.887939 2.619228 2.679641 23 C 8.505085 8.404247 6.089247 4.792303 4.887803 24 C 8.790919 8.375320 6.051313 4.834472 4.712221 25 C 10.188127 9.646271 7.337347 6.189695 5.936757 26 C 11.279249 10.864703 8.500979 7.333024 7.178229 27 C 12.568698 12.057440 9.712226 8.584528 8.343514 28 C 12.871404 12.165542 9.908224 8.852391 8.461401 29 C 11.936530 11.098553 8.937198 7.939756 7.445964 30 C 10.573478 9.795267 7.608297 6.570248 6.117005 31 C 14.266334 13.501962 11.270413 10.247479 9.815249 32 H 1.080245 3.137527 4.463125 4.870423 5.410229 33 H 3.151424 1.079549 2.875716 4.061944 4.424676 34 H 5.110406 5.455713 4.160141 2.758199 2.217380 35 H 7.335729 6.888163 6.353199 5.387884 3.813753 36 H 5.941075 4.879918 2.756723 2.175001 2.211920 37 H 9.280151 9.328794 7.030878 5.733099 5.866239 38 H 11.216609 10.978366 8.584914 7.386922 7.378035 39 H 13.423145 12.993605 10.616766 9.475895 9.293469 40 H 12.357256 11.378000 9.332433 8.420143 7.824418 41 H 9.894175 8.989382 6.914591 5.949774 5.387209 42 H 4.146699 2.666767 1.086036 2.177897 2.916767 43 H 3.904401 3.175929 1.092796 2.119448 3.567874 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785160 2.390198 1.354047 0.000000 20 C 2.439447 2.727617 2.345795 1.339295 0.000000 21 C 2.638986 3.742338 4.076690 3.661510 2.644528 22 C 3.097738 4.147762 4.668025 4.602258 3.857232 23 C 4.748945 5.610004 6.343812 6.642712 6.123819 24 C 4.808056 5.544322 5.973692 6.150947 5.718842 25 C 6.038886 6.588623 6.825957 7.026545 6.757698 26 C 7.156935 7.707718 8.054258 8.350405 8.086721 27 C 8.342157 8.780340 8.992504 9.290749 9.130260 28 C 8.568618 8.887031 8.872317 9.091992 9.040929 29 C 7.669877 7.946259 7.782773 7.900525 7.881820 30 C 6.363624 6.745939 6.682941 6.777732 6.652473 31 C 9.923265 10.164543 10.064280 10.287807 10.312209 32 H 5.544265 6.168033 6.856823 6.517144 5.702514 33 H 5.512084 6.110898 5.997843 4.916308 3.919845 34 H 1.082051 2.112315 3.396577 3.867139 3.430224 35 H 3.310414 2.180515 1.088827 2.160923 3.326601 36 H 3.477728 4.396299 4.396023 3.718044 2.708868 37 H 5.580125 6.386608 7.207323 7.611508 7.135601 38 H 7.261640 7.903478 8.429225 8.778362 8.433432 39 H 9.228130 9.676675 9.959611 10.308088 10.138938 40 H 8.126537 8.297860 7.947379 7.989965 8.069323 41 H 5.770544 6.112043 5.894123 5.864701 5.761137 42 H 4.309607 5.251490 5.279615 4.283271 2.976397 43 H 4.675729 5.871777 6.293812 5.559834 4.224911 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423783 0.000000 24 C 3.612509 2.217061 1.367507 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093811 4.721015 3.028238 2.508316 1.400633 27 C 7.279753 5.973819 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208960 4.270171 2.794366 29 C 6.493203 5.522119 4.950430 3.765462 2.422087 30 C 5.133516 4.137288 3.768418 2.486354 1.400079 31 C 8.830034 7.727390 6.620012 5.705345 4.229554 32 H 6.294359 7.318601 9.048274 9.452934 10.877874 33 H 5.002232 6.455594 8.792011 8.602588 9.778907 34 H 2.952357 3.060894 4.297651 4.659860 5.983228 35 H 4.927942 5.331173 6.761870 6.306821 6.970277 36 H 1.085131 2.130473 4.480403 3.914640 4.954088 37 H 4.931762 3.482783 1.080100 2.211423 2.943388 38 H 6.288190 4.840226 2.737290 2.738098 2.162792 39 H 8.220337 6.865029 5.070495 4.653082 3.404440 40 H 6.954326 6.157913 5.889746 4.632839 3.404759 41 H 4.485453 3.744866 4.035459 2.679306 2.147746 42 H 2.758862 4.154231 6.485643 6.219507 7.373708 43 H 3.083531 4.120945 6.096077 6.161590 7.454329 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399835 0.000000 29 C 2.788549 2.426020 1.399189 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911977 13.226827 13.596524 12.710787 11.338621 33 H 11.050323 12.174980 12.169212 11.033928 9.785778 34 H 6.956734 8.214966 8.615701 7.862046 6.537110 35 H 8.152255 8.969757 8.756962 7.676656 6.709807 36 H 6.255724 7.326190 7.328994 6.260286 4.972554 37 H 2.922394 4.252342 5.282173 5.303548 4.304215 38 H 1.084250 2.131070 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407997 3.872111 40 H 3.872587 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613898 9.736816 9.785100 8.719076 7.450775 43 H 8.520701 9.749988 10.035697 9.154723 7.836422 31 32 33 34 35 31 C 0.000000 32 H 15.003783 0.000000 33 H 13.457980 4.167118 0.000000 34 H 10.001876 5.503539 6.081382 0.000000 35 H 9.858407 7.869060 6.991775 4.191337 0.000000 36 H 8.647190 6.863911 4.862918 3.961903 5.183862 37 H 6.621748 9.745270 9.770381 5.003143 7.565878 38 H 4.582882 11.781523 11.256852 6.902114 8.596891 39 H 2.675766 14.044669 13.147257 9.020516 9.924182 40 H 2.676336 13.172106 11.220110 8.442851 7.762884 41 H 4.595761 10.703338 8.914008 6.100015 5.951121 42 H 11.094126 5.195806 2.573369 4.785754 6.274567 43 H 11.400954 4.810920 3.530614 4.753461 7.328226 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591747 2.279544 0.000000 39 H 8.314763 4.705621 2.453690 0.000000 40 H 6.592321 6.321138 4.956646 4.303347 0.000000 41 H 4.196564 4.776438 4.296375 4.955385 2.475203 42 H 2.491540 7.490836 8.824430 10.690721 8.999666 43 H 3.228695 6.971561 8.520721 10.600032 9.613849 41 42 43 41 H 0.000000 42 H 6.659507 0.000000 43 H 7.239272 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259637 0.0643841 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9815822543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9474311343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000007 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2141 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2249 2158. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001360 -0.000000290 -0.000000113 2 9 -0.000000262 -0.000001627 0.000000113 3 9 -0.000001240 0.000001171 0.000000033 4 8 0.000001117 0.000000588 -0.000000102 5 1 0.000001114 0.000000779 -0.000000147 6 7 0.000000087 0.000001970 -0.000000096 7 7 0.000000586 0.000001591 -0.000000068 8 7 0.000000248 0.000001653 -0.000000065 9 7 0.000000006 -0.000000089 -0.000000054 10 7 -0.000000909 -0.000001920 0.000000168 11 6 0.000000642 0.000001651 -0.000000057 12 6 -0.000000217 0.000001986 -0.000000083 13 6 0.000000226 0.000001699 -0.000000066 14 6 0.000000271 0.000000857 -0.000000044 15 6 -0.000000222 0.000000239 0.000000125 16 6 -0.000000069 -0.000000449 -0.000000015 17 6 -0.000000491 -0.000001111 0.000000015 18 6 -0.000001295 -0.000000690 0.000000107 19 6 -0.000001561 -0.000000258 0.000000179 20 6 -0.000001023 0.000000481 0.000000050 21 6 0.000000042 0.000000628 -0.000000066 22 6 0.000000354 0.000000061 -0.000000009 23 6 0.000001245 -0.000000714 -0.000000087 24 6 0.000000521 -0.000000589 -0.000000028 25 6 0.000000230 -0.000000869 -0.000000006 26 6 0.000000704 -0.000001223 -0.000000021 27 6 0.000000423 -0.000001451 0.000000018 28 6 -0.000000379 -0.000001399 0.000000125 29 6 -0.000000864 -0.000001095 0.000000122 30 6 -0.000000535 -0.000000789 0.000000067 31 6 -0.000000629 -0.000001758 0.000000003 32 1 0.000000937 0.000001444 -0.000000118 33 1 -0.000000715 0.000002325 0.000000007 34 1 0.000000571 -0.000000613 -0.000000030 35 1 -0.000001649 -0.000001354 0.000000225 36 1 -0.000000394 0.000000888 0.000000042 37 1 0.000001676 -0.000001045 -0.000000115 38 1 0.000001306 -0.000001272 -0.000000083 39 1 0.000000788 -0.000001761 -0.000000024 40 1 -0.000001432 -0.000001022 0.000000146 41 1 -0.000000904 -0.000000533 0.000000083 42 1 -0.000000327 0.000001887 -0.000000008 43 1 0.000000662 0.000002022 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002325 RMS 0.000000877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000072 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 23 74 DE= 5.37D-11 DEPred=-1.37D-11 R=-3.90D+00 Trust test=-3.90D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00189 0.00246 0.00608 0.01056 Eigenvalues --- 0.01159 0.01386 0.01491 0.01555 0.01759 Eigenvalues --- 0.01833 0.01861 0.01925 0.01957 0.02044 Eigenvalues --- 0.02096 0.02107 0.02151 0.02158 0.02186 Eigenvalues --- 0.02200 0.02212 0.02227 0.02257 0.02343 Eigenvalues --- 0.02372 0.02464 0.02497 0.02570 0.02633 Eigenvalues --- 0.02800 0.03522 0.04170 0.05077 0.05366 Eigenvalues --- 0.05777 0.05812 0.06561 0.07056 0.07235 Eigenvalues --- 0.07519 0.08307 0.08848 0.10090 0.12187 Eigenvalues --- 0.12322 0.13336 0.15621 0.15871 0.15963 Eigenvalues --- 0.15996 0.15997 0.16004 0.16015 0.16070 Eigenvalues --- 0.16620 0.17487 0.17711 0.19347 0.21072 Eigenvalues --- 0.21932 0.22174 0.22488 0.22914 0.23771 Eigenvalues --- 0.23963 0.24242 0.24425 0.24861 0.24998 Eigenvalues --- 0.25020 0.25249 0.25592 0.26005 0.26563 Eigenvalues --- 0.27602 0.29479 0.30334 0.30706 0.31765 Eigenvalues --- 0.32265 0.33211 0.34316 0.34763 0.34981 Eigenvalues --- 0.35020 0.35163 0.35221 0.35347 0.35399 Eigenvalues --- 0.35425 0.35496 0.35620 0.35684 0.35782 Eigenvalues --- 0.35974 0.35984 0.36334 0.38465 0.40424 Eigenvalues --- 0.42042 0.42557 0.44013 0.45798 0.46256 Eigenvalues --- 0.46640 0.47798 0.48200 0.48713 0.49770 Eigenvalues --- 0.50157 0.50916 0.51991 0.52181 0.53484 Eigenvalues --- 0.54570 0.56564 0.57243 0.58206 0.61799 Eigenvalues --- 0.64496 0.66709 1.28234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.15965275D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65988 0.34012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 0.00000 0.00000 3.23926 R3 2.53847 -0.00000 -0.00000 -0.00000 -0.00000 2.53846 R4 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55197 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 -0.00000 -0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 -0.00000 -0.00000 2.50055 R9 2.55984 -0.00000 -0.00000 -0.00000 -0.00000 2.55984 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R12 2.74565 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45984 0.00000 -0.00000 -0.00000 -0.00000 2.45984 R14 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 R15 2.19203 0.00000 -0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 0.00000 -0.00000 -0.00000 -0.00000 2.98240 R22 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78936 0.00000 0.00000 0.00001 0.00001 2.78937 R24 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R25 2.99857 -0.00000 -0.00000 -0.00001 -0.00001 2.99855 R26 2.54563 -0.00000 -0.00000 -0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 0.00001 0.00001 2.73223 R29 2.55878 -0.00000 -0.00000 -0.00001 -0.00001 2.55877 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 -0.00000 -0.00001 -0.00001 2.53090 R32 2.79179 0.00000 0.00000 0.00001 0.00001 2.79180 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 -0.00000 -0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 0.00000 0.00000 2.64577 R39 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04893 R41 2.64531 -0.00000 -0.00000 0.00000 0.00000 2.64531 R42 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 -0.00000 -0.00000 1.55426 A2 1.86631 0.00000 -0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 -0.00000 -0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91046 -0.00000 -0.00000 -0.00000 -0.00000 1.91045 A6 2.09525 0.00000 0.00000 0.00000 0.00001 2.09526 A7 2.27719 0.00000 -0.00000 -0.00000 -0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 0.00000 0.00000 0.00000 2.15905 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21302 -0.00000 -0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92402 0.00000 0.00000 0.00000 0.00000 1.92403 A16 1.89041 -0.00000 -0.00000 0.00000 0.00000 1.89041 A17 1.90544 -0.00000 0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 -0.00000 -0.00000 -0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 -0.00000 -0.00000 1.87510 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97560 -0.00000 -0.00000 0.00000 0.00000 1.97560 A22 2.00369 -0.00000 0.00000 0.00001 0.00001 2.00370 A23 2.00859 0.00000 0.00000 0.00000 0.00000 2.00859 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A25 2.11353 0.00000 -0.00000 -0.00001 -0.00001 2.11352 A26 2.02314 -0.00000 -0.00000 -0.00000 -0.00000 2.02313 A27 2.16536 0.00000 -0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 -0.00001 -0.00001 1.95419 A29 2.07611 -0.00000 -0.00000 -0.00001 -0.00001 2.07611 A30 2.09336 0.00000 0.00000 0.00001 0.00001 2.09337 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 -0.00000 0.00000 0.00000 2.10184 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04537 -0.00000 -0.00000 -0.00001 -0.00001 2.04536 A38 2.05969 0.00000 -0.00000 -0.00000 -0.00000 2.05968 A39 2.16492 0.00000 0.00000 0.00001 0.00001 2.16493 A40 2.11429 0.00000 0.00000 0.00001 0.00002 2.11431 A41 2.05770 0.00000 0.00000 0.00001 0.00001 2.05771 A42 2.10985 -0.00000 -0.00000 0.00000 0.00000 2.10985 A43 2.11162 -0.00000 -0.00000 -0.00001 -0.00001 2.11161 A44 2.19298 -0.00000 -0.00000 -0.00001 -0.00001 2.19298 A45 2.02661 0.00000 0.00000 0.00000 0.00000 2.02662 A46 2.12818 -0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 0.00000 0.00000 0.00002 0.00002 1.92588 A48 1.94730 0.00000 0.00000 -0.00001 -0.00001 1.94729 A49 1.99239 0.00000 0.00000 0.00000 0.00000 1.99239 A50 2.19504 -0.00000 -0.00000 -0.00000 -0.00000 2.19504 A51 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 -0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 0.00000 -0.00000 0.00000 0.00000 2.10744 A62 2.10265 -0.00000 -0.00000 -0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 0.00000 0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A66 2.09575 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A67 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A70 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A71 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A72 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 -0.00000 -0.00000 -0.00000 -0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 -0.00000 -0.00000 2.08011 A75 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 A77 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 0.00000 0.00000 0.00638 D2 3.13184 -0.00000 -0.00000 -0.00001 -0.00002 3.13182 D3 -0.00739 0.00000 0.00000 -0.00000 -0.00000 -0.00740 D4 3.12311 0.00000 -0.00000 0.00000 0.00000 3.12311 D5 -0.84885 -0.00000 -0.00000 -0.00005 -0.00005 -0.84891 D6 1.67852 0.00000 -0.00000 -0.00004 -0.00004 1.67848 D7 2.90045 -0.00000 -0.00000 -0.00004 -0.00004 2.90041 D8 -0.00790 -0.00000 0.00000 0.00000 0.00001 -0.00790 D9 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D10 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D11 -3.13287 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00079 D13 3.11765 0.00000 0.00000 0.00002 0.00002 3.11768 D14 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13694 D16 -0.00411 -0.00000 0.00000 -0.00000 0.00000 -0.00411 D17 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D18 -3.11937 -0.00000 -0.00000 -0.00002 -0.00002 -3.11939 D19 0.02053 0.00000 -0.00000 -0.00002 -0.00002 0.02051 D20 -0.84138 0.00000 0.00000 0.00007 0.00007 -0.84131 D21 -2.99579 0.00000 0.00000 0.00007 0.00007 -2.99572 D22 1.21452 0.00000 0.00000 0.00007 0.00007 1.21459 D23 2.27153 0.00000 0.00000 0.00009 0.00009 2.27162 D24 0.11712 0.00000 0.00000 0.00009 0.00010 0.11722 D25 -1.95576 0.00000 0.00000 0.00009 0.00009 -1.95566 D26 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 0.00002 0.00002 -3.12990 D28 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00250 D29 -3.13477 0.00000 0.00000 -0.00001 -0.00001 -3.13478 D30 1.17823 0.00000 0.00000 -0.00001 -0.00001 1.17822 D31 -1.30600 -0.00000 0.00000 -0.00002 -0.00002 -1.30602 D32 -2.61178 -0.00000 0.00000 -0.00001 -0.00001 -2.61179 D33 -2.99333 0.00000 0.00000 -0.00000 -0.00000 -2.99334 D34 0.80562 0.00000 0.00000 -0.00002 -0.00002 0.80560 D35 -0.50016 0.00000 0.00000 -0.00001 -0.00001 -0.50017 D36 -0.89629 0.00000 0.00000 -0.00001 -0.00001 -0.89630 D37 2.90267 0.00000 0.00000 -0.00003 -0.00003 2.90264 D38 1.59689 -0.00000 0.00000 -0.00001 -0.00001 1.59687 D39 -0.03236 0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58344 0.00000 0.00000 0.00002 0.00002 -2.58342 D41 2.44211 -0.00000 0.00000 0.00002 0.00002 2.44213 D42 -0.10896 -0.00000 0.00000 0.00003 0.00003 -0.10893 D43 0.08146 0.00000 -0.00000 -0.00000 -0.00000 0.08145 D44 2.67880 0.00000 -0.00000 -0.00002 -0.00002 2.67878 D45 -2.40038 0.00000 -0.00000 0.00000 0.00000 -2.40038 D46 0.19696 0.00000 -0.00000 -0.00002 -0.00002 0.19694 D47 -2.87260 -0.00000 0.00000 -0.00001 -0.00001 -2.87260 D48 0.28531 -0.00000 0.00000 0.00000 0.00000 0.28531 D49 -0.25155 -0.00000 0.00000 -0.00002 -0.00002 -0.25157 D50 2.90635 0.00000 0.00000 -0.00001 -0.00001 2.90635 D51 2.31320 -0.00000 0.00000 -0.00001 -0.00001 2.31319 D52 -0.81208 0.00000 0.00000 -0.00000 -0.00000 -0.81208 D53 0.01596 -0.00000 -0.00000 0.00003 0.00003 0.01599 D54 3.06218 -0.00000 -0.00000 0.00001 0.00001 3.06220 D55 -2.55519 0.00000 0.00000 0.00004 0.00004 -2.55516 D56 0.49103 0.00000 0.00000 0.00002 0.00002 0.49105 D57 1.16962 0.00000 -0.00000 0.00004 0.00004 1.16966 D58 -2.06735 0.00000 -0.00000 0.00003 0.00003 -2.06732 D59 -0.23756 0.00000 0.00000 0.00001 0.00001 -0.23755 D60 -2.57425 0.00000 0.00000 0.00000 0.00000 -2.57425 D61 2.28078 0.00000 0.00000 0.00001 0.00001 2.28079 D62 -0.05591 0.00000 0.00000 0.00000 0.00000 -0.05591 D63 3.12857 0.00000 0.00000 0.00001 0.00001 3.12858 D64 -0.20735 -0.00000 -0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02950 0.00000 -0.00000 -0.00000 -0.00000 -0.02950 D66 2.91776 -0.00000 -0.00000 -0.00001 -0.00001 2.91775 D67 -2.85084 -0.00000 -0.00000 -0.00000 -0.00000 -2.85084 D68 0.45755 -0.00000 -0.00000 0.00002 0.00002 0.45757 D69 0.48154 0.00000 -0.00000 0.00001 0.00001 0.48154 D70 -2.49326 0.00000 0.00000 0.00002 0.00002 -2.49324 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71496 -0.00000 -0.00000 -0.00002 -0.00002 2.71495 D73 2.79694 -0.00000 -0.00000 -0.00003 -0.00003 2.79691 D74 -0.24643 -0.00000 -0.00000 -0.00002 -0.00002 -0.24645 D75 -0.04919 0.00000 0.00000 0.00000 0.00000 -0.04919 D76 3.07539 0.00000 0.00000 -0.00002 -0.00001 3.07537 D77 1.28783 0.00000 0.00000 0.00000 0.00000 1.28783 D78 -1.87077 0.00000 0.00000 -0.00002 -0.00002 -1.87079 D79 -2.66727 0.00000 0.00000 0.00002 0.00002 -2.66725 D80 0.45731 0.00000 0.00000 0.00000 0.00000 0.45731 D81 0.00725 -0.00000 -0.00000 0.00001 0.00001 0.00726 D82 3.13872 -0.00000 -0.00000 0.00002 0.00002 3.13873 D83 -3.12206 -0.00000 0.00000 -0.00000 -0.00000 -3.12206 D84 0.00940 -0.00000 0.00000 0.00001 0.00001 0.00941 D85 -2.95246 0.00000 0.00000 -0.00003 -0.00003 -2.95249 D86 0.18976 0.00000 0.00000 -0.00004 -0.00004 0.18972 D87 0.19968 0.00000 0.00000 -0.00004 -0.00004 0.19964 D88 -2.94128 0.00000 0.00000 -0.00005 -0.00005 -2.94133 D89 -3.13196 0.00000 0.00000 -0.00001 -0.00001 -3.13196 D90 0.02183 0.00000 0.00000 -0.00001 -0.00001 0.02182 D91 0.00902 0.00000 0.00000 -0.00000 -0.00000 0.00902 D92 -3.12039 0.00000 0.00000 -0.00000 -0.00000 -3.12039 D93 3.13395 -0.00000 -0.00000 0.00001 0.00001 3.13396 D94 -0.00642 -0.00000 -0.00000 0.00001 0.00001 -0.00641 D95 -0.00703 -0.00000 -0.00000 0.00000 0.00000 -0.00703 D96 3.13578 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 -0.00000 0.00000 0.00000 -3.14023 D99 3.12477 0.00000 -0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 0.00000 0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 0.00000 0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D111 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.680108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730795 5.239336 7.315601 2 9 0 -1.079538 8.016946 3.887076 3 9 0 3.945365 9.708252 4.072938 4 8 0 3.113673 5.632053 4.849717 5 1 0 3.280747 5.418322 3.910064 6 7 0 5.201919 7.490008 0.926826 7 7 0 4.345815 6.050973 2.432738 8 7 0 4.955731 7.084436 3.061168 9 7 0 2.068285 7.504083 8.474326 10 7 0 -0.544595 9.412599 15.371790 11 6 0 4.517595 6.343112 1.156043 12 6 0 5.455102 7.929664 2.148935 13 6 0 4.961408 7.152188 4.512515 14 6 0 3.563656 6.915130 5.054700 15 6 0 2.451228 8.030376 4.957239 16 6 0 1.093600 7.559632 4.619558 17 6 0 0.155015 8.435468 4.211366 18 6 0 0.397984 9.853891 4.350905 19 6 0 1.687832 10.265453 4.332365 20 6 0 2.694957 9.394194 4.474872 21 6 0 3.121704 7.536375 6.307888 22 6 0 2.340377 6.870477 7.370287 23 6 0 1.069798 5.464149 8.881112 24 6 0 1.347498 6.719557 9.346842 25 6 0 0.942843 7.281675 10.650171 26 6 0 0.410064 6.470430 11.660023 27 6 0 0.023784 7.013307 12.874786 28 6 0 0.172678 8.387141 13.098287 29 6 0 0.710477 9.207526 12.100554 30 6 0 1.091141 8.653322 10.888529 31 6 0 -0.223900 8.954203 14.355637 32 1 0 4.136256 5.705657 0.371721 33 1 0 5.982442 8.833381 2.414705 34 1 0 0.856493 6.508455 4.717746 35 1 0 -0.441749 10.492466 4.620376 36 1 0 3.768320 8.308220 6.712427 37 1 0 0.512351 4.671932 9.358878 38 1 0 0.303068 5.402224 11.508087 39 1 0 -0.386423 6.377937 13.651258 40 1 0 0.826462 10.270997 12.275837 41 1 0 1.507974 9.282455 10.111360 42 1 0 5.362844 8.117230 4.807504 43 1 0 5.603924 6.360764 4.906246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231431 0.000000 3 F 5.948983 5.305159 0.000000 4 O 2.854323 4.919087 4.232080 0.000000 5 H 3.745940 5.075969 4.344163 0.978030 0.000000 6 N 7.611220 6.964011 4.049390 4.816829 4.108831 7 N 5.598164 5.951017 4.028189 2.745079 1.927981 8 N 5.648434 6.162480 2.988131 2.949831 2.510405 9 N 2.566247 5.587009 5.268207 4.211309 5.162649 10 N 9.353914 11.581566 12.161875 11.763905 12.726298 11 C 6.850163 6.448888 4.489977 4.014951 3.157477 12 C 6.913954 6.762416 3.023982 4.249180 3.759818 13 C 4.685419 6.134493 2.785505 2.416327 2.488746 14 C 3.358472 4.912900 2.985145 1.375059 1.905430 15 C 3.724352 3.689409 2.414478 2.490451 2.933855 16 C 3.613646 2.338417 3.612191 2.801648 3.142006 17 C 4.725952 1.343296 4.000737 4.125566 4.354786 18 C 5.644460 2.402619 3.561234 5.044572 5.308384 19 C 5.844946 3.593383 2.339708 4.875354 5.119609 20 C 5.124665 4.060681 1.350446 3.803884 4.058290 21 C 2.868188 4.872547 3.223425 2.398493 3.203280 22 C 1.742183 5.014276 4.636967 2.912894 3.868616 23 C 1.714142 6.006397 7.028502 4.523025 5.440745 24 C 2.542423 6.114145 6.595095 4.952391 5.915169 25 C 3.988906 7.097190 7.626494 6.409291 7.373393 26 C 4.704671 8.064077 8.974726 7.375137 8.331244 27 C 6.079918 9.110628 10.005701 8.709593 9.670472 28 C 6.765786 9.303306 9.870938 9.180352 10.143836 29 C 6.299472 8.490162 8.669362 8.434097 9.383415 30 C 4.982998 7.357796 7.464030 7.048826 7.997410 31 C 8.196535 10.545205 11.121388 10.608421 11.571301 32 H 7.363502 6.701066 5.454926 4.593860 3.651620 33 H 7.417037 7.259890 2.768541 4.940407 4.604116 34 H 3.020582 2.591095 4.493953 2.424946 2.778084 35 H 6.291228 2.659455 4.490150 6.026378 6.333124 36 H 3.732744 5.618646 2.993048 3.325676 4.054932 37 H 2.445718 6.607862 8.067916 5.293509 6.157166 38 H 4.431915 8.174850 9.332183 7.230920 8.160685 39 H 6.776399 9.925020 11.027221 9.501270 10.452744 40 H 7.123158 8.892970 8.793850 9.049773 9.977883 41 H 4.920643 6.858458 6.525697 6.602166 7.518665 42 H 5.269213 6.508573 2.253926 3.352112 3.524859 43 H 4.697203 6.960625 3.827649 2.595296 2.697726 6 7 8 9 10 6 N 0.000000 7 N 2.252000 0.000000 8 N 2.186438 1.354609 0.000000 9 N 8.172186 6.618115 6.149449 0.000000 10 N 15.664475 14.235017 13.683031 7.618700 0.000000 11 C 1.355068 1.320910 2.090700 7.804117 15.399188 12 C 1.323235 2.200122 1.340131 7.187643 14.595868 13 C 3.609589 2.432509 1.452939 4.918327 12.383432 14 C 4.478140 2.869359 2.437357 3.778471 11.382329 15 C 4.909433 3.725667 3.280613 3.576804 10.924667 16 C 5.524437 4.199421 4.191711 3.976472 11.033026 17 C 6.095354 5.139274 5.118117 4.764547 11.224941 18 C 6.355317 5.807488 5.486926 5.031312 11.069918 19 C 5.625798 5.332475 4.734340 4.992569 11.295131 20 C 4.743355 4.251207 3.527696 4.467758 11.368283 21 C 5.769339 4.326852 3.756208 2.409188 9.955716 22 C 7.077459 5.391915 5.045231 1.301689 8.877472 23 C 9.189624 7.256595 7.183144 2.307333 7.766945 24 C 9.292300 7.565828 7.256872 1.377062 6.865310 25 C 10.617277 8.978922 8.586917 2.459753 5.389527 26 C 11.798430 10.040362 9.745789 3.737219 4.831661 27 C 13.030506 11.342064 10.983454 4.876977 3.509229 28 C 13.200098 11.688742 11.194570 5.074853 2.595161 29 C 12.164502 10.800285 10.209808 4.230235 3.509736 30 C 10.839157 9.426851 8.869275 2.846741 4.832366 31 C 14.557347 13.094524 12.565415 6.476634 1.159973 32 H 2.151205 2.100226 3.131404 8.553540 16.144778 33 H 2.151198 3.228105 2.128581 7.335302 14.519771 34 H 5.849551 4.195941 4.458672 4.070824 11.131296 35 H 7.382957 6.887190 6.571041 5.484854 10.805997 36 H 6.016466 4.872823 4.029800 2.577022 9.736809 37 H 10.051522 8.035460 8.076197 3.350290 7.729565 38 H 11.845702 9.956236 9.789155 4.091150 5.632925 39 H 13.941931 12.180155 11.882246 5.839043 3.492051 40 H 12.477123 11.273023 10.588445 4.863068 3.493074 41 H 10.060506 8.800969 8.150063 2.481217 5.648194 42 H 3.934332 3.308062 2.069322 4.967459 12.172919 43 H 4.156030 2.792320 2.085227 5.151612 12.515813 11 12 13 14 15 11 C 0.000000 12 C 2.093299 0.000000 13 C 3.481017 2.536674 0.000000 14 C 4.054224 3.612522 1.517851 0.000000 15 C 4.643902 4.113389 2.696293 1.578216 0.000000 16 C 5.019920 5.026291 3.890682 2.589577 1.476070 17 C 5.722330 5.709674 4.983866 3.826418 2.448065 18 C 6.285214 5.841726 5.305672 4.376428 2.812235 19 C 5.786306 4.941214 4.521192 3.907064 2.443115 20 C 4.862688 3.895283 3.188229 2.690092 1.466998 21 C 5.469360 4.785009 2.599130 1.466884 1.586766 22 C 6.605696 6.171377 3.887933 2.619226 2.679636 23 C 8.505091 8.404276 6.089232 4.792296 4.887806 24 C 8.790929 8.375359 6.051301 4.834469 4.712227 25 C 10.188141 9.646314 7.337333 6.189694 5.936771 26 C 11.279257 10.864740 8.500965 7.333021 7.178238 27 C 12.568709 12.057480 9.712209 8.584526 8.343528 28 C 12.871424 12.165591 9.908205 8.852392 8.461426 29 C 11.936554 11.098609 8.937179 7.939759 7.445995 30 C 10.573502 9.795322 7.608280 6.570251 6.117033 31 C 14.266354 13.502012 11.270392 10.247480 9.815277 32 H 1.080245 3.137523 4.463127 4.870419 5.410232 33 H 3.151420 1.079549 2.875713 4.061993 4.424790 34 H 5.110453 5.455807 4.160149 2.758197 2.217381 35 H 7.335791 6.888310 6.353204 5.387878 3.813749 36 H 5.941083 4.879959 2.756716 2.175005 2.211925 37 H 9.280158 9.328820 7.030862 5.733092 5.866243 38 H 11.216609 10.978394 8.584901 7.386915 7.378033 39 H 13.423152 12.993641 10.616751 9.475891 9.293481 40 H 12.357288 11.378062 9.332413 8.420149 7.824457 41 H 9.894204 8.989443 6.914573 5.949779 5.387244 42 H 4.146698 2.666774 1.086037 2.177895 2.916757 43 H 3.904414 3.175903 1.092796 2.119446 3.567869 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412401 1.445832 0.000000 19 C 2.785149 2.390191 1.354043 0.000000 20 C 2.439446 2.727618 2.345800 1.339292 0.000000 21 C 2.638978 3.742328 4.076679 3.661495 2.644532 22 C 3.097725 4.147745 4.668010 4.602244 3.857240 23 C 4.748943 5.609999 6.343811 6.642709 6.123834 24 C 4.808057 5.544320 5.973693 6.150950 5.718866 25 C 6.038897 6.588636 6.825974 7.026565 6.757733 26 C 7.156936 7.707718 8.054264 8.350417 8.086751 27 C 8.342169 8.780354 8.992524 9.290774 9.130299 28 C 8.568647 8.887070 8.872362 9.092037 9.040981 29 C 7.669918 7.946313 7.782833 7.900582 7.881880 30 C 6.363660 6.745984 6.682990 6.777779 6.652527 31 C 9.923300 10.164591 10.064335 10.287861 10.312267 32 H 5.544285 6.168065 6.856853 6.517148 5.702499 33 H 5.512221 6.111074 5.998040 4.916495 3.919994 34 H 1.082051 2.112314 3.396579 3.867127 3.430223 35 H 3.310409 2.180517 1.088826 2.160925 3.326605 36 H 3.477731 4.396303 4.396027 3.718049 2.708893 37 H 5.580127 6.386609 7.207327 7.611509 7.135618 38 H 7.261624 7.903457 8.429211 8.778357 8.433449 39 H 9.228136 9.676681 9.959624 10.308108 10.138973 40 H 8.126591 8.297934 7.947460 7.990041 8.069394 41 H 5.770591 6.112104 5.894188 5.864761 5.761199 42 H 4.309603 5.251489 5.279613 4.283262 2.976390 43 H 4.675735 5.871785 6.293818 5.559830 4.224910 21 22 23 24 25 21 C 0.000000 22 C 1.477357 0.000000 23 C 3.889206 2.423783 0.000000 24 C 3.612512 2.217061 1.367506 0.000000 25 C 4.864949 3.588847 2.539506 1.475936 0.000000 26 C 6.093815 4.721016 3.028234 2.508317 1.400633 27 C 7.279757 5.973820 4.409475 3.779536 2.421901 28 C 7.451850 6.309451 5.208961 4.270172 2.794366 29 C 6.493207 5.522119 4.950433 3.765462 2.422087 30 C 5.133520 4.137288 3.768422 2.486355 1.400080 31 C 8.830038 7.727390 6.620013 5.705345 4.229554 32 H 6.294356 7.318600 9.048272 9.452935 10.877879 33 H 5.002291 6.455650 8.792054 8.602644 9.778969 34 H 2.952347 3.060873 4.297638 4.659848 5.983226 35 H 4.927917 5.331138 6.761850 6.306800 6.970272 36 H 1.085131 2.130471 4.480397 3.914636 4.954084 37 H 4.931764 3.482783 1.080099 2.211422 2.943386 38 H 6.288194 4.840226 2.737281 2.738097 2.162791 39 H 8.220342 6.865030 5.070492 4.653083 3.404441 40 H 6.954331 6.157914 5.889751 4.632841 3.404759 41 H 4.485457 3.744866 4.035465 2.679307 2.147746 42 H 2.758850 4.154221 6.485628 6.219492 7.373691 43 H 3.083517 4.120927 6.096045 6.161557 7.454288 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426021 1.399189 0.000000 30 C 2.413315 2.788211 2.407791 1.386020 0.000000 31 C 3.719862 2.453843 1.435188 2.454106 3.720310 32 H 11.911975 13.226830 13.596536 12.710805 11.338638 33 H 11.050377 12.175039 12.169281 11.034005 9.785853 34 H 6.956721 8.214961 8.615714 7.862071 6.537131 35 H 8.152238 8.969758 8.756991 7.676702 6.709839 36 H 6.255723 7.326188 7.328989 6.260277 4.972546 37 H 2.922384 4.252334 5.282171 5.303551 4.304219 38 H 1.084249 2.131069 3.384593 3.872637 3.402139 39 H 2.146617 1.083916 2.157608 3.407997 3.872112 40 H 3.872587 3.408164 2.157029 1.084043 2.147453 41 H 3.392823 3.871483 3.392099 2.144413 1.083305 42 H 8.613884 9.736799 9.785078 8.719050 7.450752 43 H 8.520664 9.749944 10.035644 9.154667 7.836372 31 32 33 34 35 31 C 0.000000 32 H 15.003797 0.000000 33 H 13.458051 4.167115 0.000000 34 H 10.001894 5.503568 6.081499 0.000000 35 H 9.858449 7.869100 6.991979 4.191331 0.000000 36 H 8.647184 6.863910 4.862976 3.961899 5.183849 37 H 6.621746 9.745269 9.770419 5.003135 7.565865 38 H 4.582881 11.781513 11.256896 6.902084 8.596852 39 H 2.675764 14.044668 13.147310 9.020506 9.924175 40 H 2.676336 13.172132 11.220196 8.442889 7.762957 41 H 4.595762 10.703360 8.914091 6.100048 5.951172 42 H 11.094101 5.195803 2.573375 4.785751 6.274557 43 H 11.400897 4.810939 3.530565 4.753466 7.328222 36 37 38 39 40 36 H 0.000000 37 H 5.552264 0.000000 38 H 6.591748 2.279523 0.000000 39 H 8.314762 4.705611 2.453691 0.000000 40 H 6.592311 6.321143 4.956646 4.303346 0.000000 41 H 4.196552 4.776444 4.296375 4.955385 2.475204 42 H 2.491528 7.490819 8.824421 10.690706 8.999638 43 H 3.228670 6.971527 8.520690 10.599990 9.613789 41 42 43 41 H 0.000000 42 H 6.659479 0.000000 43 H 7.239219 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259618 0.0643837 0.0619695 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9786943048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9445432704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000009 -0.000019 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1865 1796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2325 1623. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000738 -0.000000285 0.000000258 2 9 -0.000001234 -0.000002441 -0.000000444 3 9 -0.000001752 0.000000004 0.000000606 4 8 0.000000247 0.000000353 -0.000000610 5 1 0.000001731 0.000001000 0.000000465 6 7 0.000000004 0.000001508 -0.000000456 7 7 0.000001578 0.000001044 -0.000000634 8 7 0.000000158 0.000002991 -0.000002177 9 7 0.000000093 -0.000000670 0.000000420 10 7 -0.000000879 -0.000002179 -0.000000193 11 6 -0.000001312 0.000000148 0.000000243 12 6 0.000000261 0.000003179 0.000003793 13 6 -0.000001145 0.000001231 0.000000048 14 6 0.000001861 0.000002812 -0.000001088 15 6 -0.000000422 -0.000000702 -0.000001144 16 6 -0.000000013 -0.000000261 0.000000271 17 6 0.000000403 0.000000645 0.000000815 18 6 -0.000001462 -0.000002638 0.000000811 19 6 -0.000001894 0.000000774 -0.000000409 20 6 0.000000343 0.000001150 -0.000000150 21 6 -0.000001094 -0.000000901 0.000002282 22 6 0.000001650 0.000000340 -0.000000700 23 6 0.000001583 -0.000000279 -0.000000095 24 6 0.000000355 -0.000000294 -0.000000048 25 6 0.000000367 -0.000000246 0.000000104 26 6 0.000000845 -0.000001021 -0.000000537 27 6 0.000000476 -0.000000563 0.000000368 28 6 -0.000000193 -0.000002317 -0.000000730 29 6 -0.000001146 -0.000000919 0.000000947 30 6 -0.000000584 -0.000002085 -0.000000370 31 6 -0.000000741 -0.000001038 0.000000806 32 1 0.000001048 0.000001354 -0.000000539 33 1 -0.000000604 0.000002671 -0.000000129 34 1 0.000000462 -0.000000830 -0.000000357 35 1 -0.000001378 -0.000000886 -0.000000048 36 1 -0.000000427 0.000001506 -0.000000657 37 1 0.000001582 -0.000001421 -0.000000254 38 1 0.000001171 -0.000001481 -0.000000018 39 1 0.000000739 -0.000001900 -0.000000071 40 1 -0.000001406 -0.000000982 0.000000041 41 1 -0.000000888 -0.000000280 -0.000000001 42 1 -0.000000108 0.000002037 -0.000000327 43 1 0.000000989 0.000001873 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003793 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001840 RMS 0.000000457 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= 1.15D-10 DEPred=-5.68D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00278 0.00725 0.00913 0.01032 Eigenvalues --- 0.01273 0.01449 0.01574 0.01661 0.01805 Eigenvalues --- 0.01855 0.01899 0.02000 0.02045 0.02090 Eigenvalues --- 0.02103 0.02151 0.02160 0.02187 0.02204 Eigenvalues --- 0.02212 0.02223 0.02233 0.02282 0.02372 Eigenvalues --- 0.02480 0.02515 0.02546 0.02633 0.02733 Eigenvalues --- 0.02865 0.03622 0.04653 0.05355 0.05501 Eigenvalues --- 0.05789 0.05854 0.06602 0.07271 0.07404 Eigenvalues --- 0.07794 0.08241 0.09062 0.10115 0.12313 Eigenvalues --- 0.13067 0.14192 0.15562 0.15872 0.15969 Eigenvalues --- 0.15994 0.16001 0.16006 0.16021 0.16100 Eigenvalues --- 0.16696 0.17481 0.18089 0.19966 0.21321 Eigenvalues --- 0.21807 0.22122 0.22732 0.22887 0.23787 Eigenvalues --- 0.24092 0.24302 0.24533 0.24871 0.25011 Eigenvalues --- 0.25110 0.25597 0.25972 0.26721 0.27043 Eigenvalues --- 0.27602 0.29452 0.30831 0.30978 0.31702 Eigenvalues --- 0.32537 0.33254 0.34293 0.34878 0.34981 Eigenvalues --- 0.35056 0.35154 0.35224 0.35336 0.35390 Eigenvalues --- 0.35425 0.35496 0.35663 0.35734 0.35791 Eigenvalues --- 0.35979 0.35982 0.36210 0.40568 0.41219 Eigenvalues --- 0.42219 0.42567 0.44127 0.45811 0.46445 Eigenvalues --- 0.46624 0.47840 0.48583 0.48732 0.49746 Eigenvalues --- 0.50284 0.50846 0.52133 0.52274 0.53663 Eigenvalues --- 0.54710 0.56774 0.57702 0.58197 0.63007 Eigenvalues --- 0.64463 0.66544 1.28032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.68291539D-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= 1.92557888D-03 Quartic linear search produced a step of -0.70233. Iteration 1 RMS(Cart)= 0.00004499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 -0.00000 -0.00000 -0.00000 3.29225 R2 3.23926 -0.00000 -0.00000 0.00000 -0.00000 3.23926 R3 2.53846 0.00000 0.00000 0.00000 0.00000 2.53847 R4 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 0.00000 0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 -0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R10 2.49616 -0.00000 -0.00000 0.00000 -0.00000 2.49616 R11 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45984 0.00000 0.00000 -0.00000 0.00000 2.45984 R14 2.60227 -0.00000 -0.00000 -0.00000 -0.00000 2.60227 R15 2.19203 -0.00000 -0.00000 -0.00000 -0.00000 2.19203 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86832 -0.00000 -0.00000 -0.00000 -0.00000 2.86832 R19 2.05231 0.00000 -0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.98240 -0.00000 0.00000 -0.00000 0.00000 2.98240 R22 2.77201 0.00000 -0.00000 0.00000 -0.00000 2.77201 R23 2.78937 -0.00000 -0.00000 0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 -0.00000 0.00000 -0.00000 2.77222 R25 2.99855 0.00000 0.00001 -0.00000 0.00001 2.99856 R26 2.54563 -0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73223 -0.00000 -0.00001 -0.00000 -0.00001 2.73222 R29 2.55877 0.00000 0.00000 -0.00000 0.00000 2.55878 R30 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 -0.00000 0.00000 2.53090 R32 2.79180 -0.00000 -0.00000 -0.00000 -0.00000 2.79180 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58421 -0.00000 0.00000 0.00000 0.00000 2.58421 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R38 2.64577 -0.00000 -0.00000 -0.00000 -0.00000 2.64577 R39 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R40 2.04893 0.00000 0.00000 0.00000 0.00000 2.04894 R41 2.64531 -0.00000 -0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R43 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R44 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55426 0.00000 0.00000 0.00000 0.00000 1.55426 A2 1.86631 -0.00000 0.00000 -0.00000 -0.00000 1.86631 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91045 0.00000 0.00000 0.00000 0.00000 1.91046 A6 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09526 A7 2.27719 -0.00000 0.00000 -0.00000 -0.00000 2.27718 A8 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A9 2.00023 -0.00000 -0.00000 -0.00000 -0.00000 2.00023 A10 2.15905 0.00000 -0.00000 0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21302 0.00000 -0.00000 -0.00000 -0.00000 2.21302 A14 2.14411 0.00000 0.00000 0.00000 0.00001 2.14412 A15 1.92403 -0.00000 -0.00000 -0.00000 -0.00000 1.92402 A16 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A17 1.90544 0.00000 -0.00000 0.00000 0.00000 1.90544 A18 1.96291 0.00000 0.00000 0.00000 0.00000 1.96291 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90534 -0.00000 -0.00000 0.00000 -0.00000 1.90534 A21 1.97560 0.00000 -0.00000 -0.00000 -0.00000 1.97559 A22 2.00370 0.00000 -0.00001 -0.00000 -0.00001 2.00370 A23 2.00859 -0.00000 -0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 0.00000 0.00000 2.11375 A25 2.11352 -0.00000 0.00001 0.00000 0.00001 2.11353 A26 2.02313 0.00000 0.00000 0.00000 0.00000 2.02314 A27 2.16536 -0.00000 -0.00000 -0.00000 -0.00001 2.16535 A28 1.95419 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 A30 2.09337 -0.00000 -0.00001 0.00000 -0.00001 2.09336 A31 2.09765 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 0.00000 0.00000 0.00000 0.00000 2.08358 A33 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10184 A34 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A35 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A36 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 A37 2.04536 0.00000 0.00001 0.00000 0.00001 2.04536 A38 2.05968 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16493 -0.00000 -0.00001 -0.00000 -0.00001 2.16492 A40 2.11431 -0.00000 -0.00001 0.00000 -0.00001 2.11430 A41 2.05771 -0.00000 -0.00001 -0.00000 -0.00001 2.05770 A42 2.10985 0.00000 -0.00000 0.00000 0.00000 2.10985 A43 2.11161 0.00000 0.00001 -0.00000 0.00001 2.11162 A44 2.19298 0.00000 0.00001 0.00000 0.00001 2.19298 A45 2.02662 -0.00000 -0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 0.00000 0.00000 0.00000 0.00000 2.12818 A47 1.92588 -0.00000 -0.00001 -0.00000 -0.00001 1.92587 A48 1.94729 0.00000 0.00000 0.00000 0.00001 1.94729 A49 1.99239 -0.00000 -0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A52 1.93171 0.00000 -0.00000 -0.00000 -0.00000 1.93171 A53 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99711 -0.00000 -0.00000 -0.00000 -0.00000 1.99711 A56 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 A57 2.20769 0.00000 0.00000 0.00000 0.00000 2.20769 A58 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A59 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A60 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A61 2.10744 -0.00000 -0.00000 0.00000 -0.00000 2.10744 A62 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A63 2.07303 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A64 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A65 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 0.00000 -0.00000 0.00000 2.09575 A67 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A68 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A69 2.09354 -0.00000 -0.00000 0.00000 -0.00000 2.09354 A70 2.08827 -0.00000 -0.00000 0.00000 0.00000 2.08827 A71 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A73 2.10774 0.00000 0.00000 -0.00000 0.00000 2.10774 A74 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 A77 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D2 3.13182 0.00000 0.00001 -0.00000 0.00001 3.13183 D3 -0.00740 0.00000 0.00000 0.00000 0.00001 -0.00739 D4 3.12311 -0.00000 -0.00000 0.00000 0.00000 3.12311 D5 -0.84891 0.00000 0.00004 -0.00002 0.00002 -0.84889 D6 1.67848 -0.00000 0.00003 -0.00002 0.00001 1.67849 D7 2.90041 0.00000 0.00003 -0.00002 0.00001 2.90042 D8 -0.00790 -0.00000 -0.00000 -0.00000 -0.00000 -0.00790 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D10 0.00694 0.00000 0.00000 -0.00000 0.00000 0.00694 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13287 D12 -0.00079 -0.00000 -0.00000 -0.00000 -0.00001 -0.00080 D13 3.11768 -0.00000 -0.00001 0.00000 -0.00001 3.11766 D14 0.00550 0.00000 0.00000 0.00000 0.00001 0.00551 D15 -3.13694 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 0.00000 -0.00000 0.00000 0.00000 -0.00411 D17 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D18 -3.11939 0.00000 0.00001 -0.00000 0.00001 -3.11938 D19 0.02051 0.00000 0.00001 -0.00001 0.00001 0.02051 D20 -0.84131 -0.00000 -0.00005 0.00002 -0.00003 -0.84133 D21 -2.99572 -0.00000 -0.00005 0.00003 -0.00003 -2.99574 D22 1.21459 -0.00000 -0.00005 0.00003 -0.00002 1.21457 D23 2.27162 -0.00000 -0.00007 0.00003 -0.00003 2.27159 D24 0.11722 -0.00000 -0.00007 0.00003 -0.00003 0.11718 D25 -1.95566 -0.00000 -0.00007 0.00003 -0.00003 -1.95569 D26 -0.00346 -0.00000 -0.00000 0.00000 0.00000 -0.00346 D27 -3.12990 -0.00000 -0.00001 -0.00000 -0.00001 -3.12992 D28 -0.00250 0.00000 0.00000 0.00000 0.00001 -0.00249 D29 -3.13478 0.00000 0.00001 0.00000 0.00001 -3.13477 D30 1.17822 0.00000 0.00000 0.00001 0.00001 1.17823 D31 -1.30602 0.00000 0.00002 0.00001 0.00003 -1.30600 D32 -2.61179 0.00000 0.00001 0.00001 0.00002 -2.61178 D33 -2.99334 -0.00000 0.00000 0.00000 0.00001 -2.99333 D34 0.80560 -0.00000 0.00002 0.00001 0.00002 0.80562 D35 -0.50017 -0.00000 0.00001 0.00000 0.00001 -0.50015 D36 -0.89630 0.00000 0.00001 0.00001 0.00001 -0.89629 D37 2.90264 0.00000 0.00002 0.00001 0.00003 2.90267 D38 1.59687 0.00000 0.00001 0.00001 0.00002 1.59689 D39 -0.03236 0.00000 -0.00000 0.00000 -0.00000 -0.03236 D40 -2.58342 0.00000 -0.00001 0.00000 -0.00001 -2.58343 D41 2.44213 -0.00000 -0.00001 -0.00000 -0.00002 2.44211 D42 -0.10893 -0.00000 -0.00002 0.00000 -0.00002 -0.10895 D43 0.08145 -0.00000 0.00000 0.00000 0.00000 0.08146 D44 2.67878 0.00000 0.00002 0.00000 0.00002 2.67880 D45 -2.40038 -0.00000 -0.00000 0.00000 -0.00000 -2.40038 D46 0.19694 0.00000 0.00001 0.00000 0.00001 0.19696 D47 -2.87260 0.00000 0.00001 0.00000 0.00001 -2.87260 D48 0.28531 0.00000 -0.00000 0.00000 0.00000 0.28531 D49 -0.25157 -0.00000 0.00001 -0.00000 0.00001 -0.25156 D50 2.90635 -0.00000 0.00000 -0.00000 0.00000 2.90635 D51 2.31319 -0.00000 0.00001 0.00000 0.00001 2.31320 D52 -0.81208 -0.00000 0.00000 0.00000 0.00000 -0.81208 D53 0.01599 0.00000 -0.00002 -0.00000 -0.00002 0.01597 D54 3.06220 0.00000 -0.00001 -0.00000 -0.00001 3.06218 D55 -2.55516 0.00000 -0.00003 0.00000 -0.00003 -2.55518 D56 0.49105 -0.00000 -0.00002 0.00000 -0.00002 0.49104 D57 1.16966 -0.00000 -0.00003 -0.00000 -0.00003 1.16963 D58 -2.06732 -0.00000 -0.00002 -0.00000 -0.00002 -2.06734 D59 -0.23755 0.00000 -0.00001 0.00000 -0.00001 -0.23756 D60 -2.57425 0.00000 -0.00000 0.00000 -0.00000 -2.57425 D61 2.28079 0.00000 -0.00001 0.00000 -0.00000 2.28079 D62 -0.05591 0.00000 -0.00000 0.00000 0.00000 -0.05590 D63 3.12858 -0.00000 -0.00001 -0.00000 -0.00001 3.12857 D64 -0.20735 0.00000 0.00000 0.00000 0.00000 -0.20734 D65 -0.02950 -0.00000 0.00000 -0.00000 -0.00000 -0.02951 D66 2.91775 0.00000 0.00001 0.00000 0.00001 2.91776 D67 -2.85084 0.00000 0.00000 0.00000 0.00000 -2.85083 D68 0.45757 -0.00000 -0.00001 -0.00000 -0.00001 0.45756 D69 0.48154 0.00000 -0.00000 -0.00000 -0.00000 0.48154 D70 -2.49324 -0.00000 -0.00002 -0.00000 -0.00002 -2.49326 D71 -0.24880 -0.00000 -0.00000 0.00000 -0.00000 -0.24881 D72 2.71495 0.00000 0.00001 0.00000 0.00002 2.71496 D73 2.79691 0.00000 0.00002 -0.00000 0.00002 2.79693 D74 -0.24645 0.00000 0.00001 0.00000 0.00001 -0.24643 D75 -0.04919 -0.00000 -0.00000 0.00001 0.00001 -0.04918 D76 3.07537 0.00000 0.00001 0.00001 0.00002 3.07540 D77 1.28783 0.00000 -0.00000 0.00001 0.00001 1.28784 D78 -1.87079 0.00000 0.00001 0.00001 0.00002 -1.87077 D79 -2.66725 -0.00000 -0.00001 0.00001 -0.00001 -2.66726 D80 0.45731 0.00000 -0.00000 0.00001 0.00001 0.45732 D81 0.00726 -0.00000 -0.00000 -0.00000 -0.00001 0.00725 D82 3.13873 -0.00000 -0.00001 -0.00000 -0.00001 3.13872 D83 -3.12206 0.00000 0.00000 -0.00000 -0.00000 -3.12206 D84 0.00941 -0.00000 -0.00001 -0.00000 -0.00001 0.00940 D85 -2.95249 -0.00000 0.00002 -0.00002 0.00000 -2.95249 D86 0.18972 0.00000 0.00003 -0.00002 0.00001 0.18973 D87 0.19964 0.00000 0.00003 -0.00002 0.00001 0.19965 D88 -2.94133 0.00000 0.00003 -0.00002 0.00002 -2.94131 D89 -3.13196 0.00000 0.00001 0.00000 0.00001 -3.13196 D90 0.02182 0.00000 0.00001 0.00000 0.00001 0.02182 D91 0.00902 -0.00000 0.00000 -0.00000 -0.00000 0.00901 D92 -3.12039 -0.00000 0.00000 -0.00000 -0.00000 -3.12039 D93 3.13396 -0.00000 -0.00001 -0.00000 -0.00001 3.13395 D94 -0.00641 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D95 -0.00703 0.00000 -0.00000 -0.00000 -0.00000 -0.00703 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D99 3.12477 0.00000 0.00000 0.00000 0.00000 3.12478 D100 -0.01062 0.00000 -0.00000 0.00000 0.00000 -0.01062 D101 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D102 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D108 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D112 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.760016D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730834 5.239306 7.315623 2 9 0 -1.079510 8.016955 3.887095 3 9 0 3.945409 9.708235 4.073007 4 8 0 3.113683 5.632038 4.849715 5 1 0 3.280759 5.418312 3.910060 6 7 0 5.201820 7.490068 0.926815 7 7 0 4.345788 6.050983 2.432716 8 7 0 4.955707 7.084441 3.061151 9 7 0 2.068323 7.504056 8.474339 10 7 0 -0.544687 9.412648 15.371733 11 6 0 4.517518 6.343157 1.156022 12 6 0 5.455038 7.929700 2.148928 13 6 0 4.961421 7.152161 4.512499 14 6 0 3.563678 6.915110 5.054705 15 6 0 2.451253 8.030359 4.957260 16 6 0 1.093623 7.559626 4.619581 17 6 0 0.155044 8.435472 4.211393 18 6 0 0.398023 9.853889 4.350934 19 6 0 1.687873 10.265451 4.332397 20 6 0 2.694991 9.394182 4.474910 21 6 0 3.121739 7.536343 6.307903 22 6 0 2.340421 6.870445 7.370304 23 6 0 1.069834 5.464124 8.881131 24 6 0 1.347530 6.719537 9.346856 25 6 0 0.942857 7.281667 10.650173 26 6 0 0.410072 6.470432 11.660030 27 6 0 0.023769 7.013324 12.874779 28 6 0 0.172643 8.387162 13.098260 29 6 0 0.710447 9.207537 12.100522 30 6 0 1.091136 8.653319 10.888512 31 6 0 -0.223965 8.954242 14.355594 32 1 0 4.136167 5.705717 0.371694 33 1 0 5.982372 8.833420 2.414700 34 1 0 0.856508 6.508449 4.717759 35 1 0 -0.441707 10.492475 4.620388 36 1 0 3.768357 8.308192 6.712433 37 1 0 0.512384 4.671908 9.358896 38 1 0 0.303089 5.402222 11.508108 39 1 0 -0.386443 6.377961 13.651254 40 1 0 0.826415 10.271014 12.275789 41 1 0 1.507971 9.282446 10.111339 42 1 0 5.362876 8.117192 4.807496 43 1 0 5.603938 6.360722 4.906199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231460 0.000000 3 F 5.948968 5.305167 0.000000 4 O 2.854332 4.919079 4.232071 0.000000 5 H 3.745953 5.075965 4.344163 0.978030 0.000000 6 N 7.611211 6.963905 4.049366 4.816818 4.108820 7 N 5.598177 5.950977 4.028195 2.745083 1.927980 8 N 5.648439 6.162436 2.988119 2.949828 2.510396 9 N 2.566245 5.587015 5.268167 4.211310 5.162652 10 N 9.353913 11.581490 12.161806 11.763909 12.726300 11 C 6.850166 6.448804 4.489974 4.014948 3.157473 12 C 6.913946 6.762333 3.023946 4.249170 3.759807 13 C 4.685425 6.134480 2.785489 2.416324 2.488733 14 C 3.358479 4.912899 2.985129 1.375060 1.905429 15 C 3.724360 3.689406 2.414472 2.490447 2.933854 16 C 3.613664 2.338417 3.612194 2.801643 3.142007 17 C 4.725974 1.343298 4.000742 4.125560 4.354784 18 C 5.644479 2.402620 3.561236 5.044564 5.308378 19 C 5.844966 3.593388 2.339709 4.875354 5.119611 20 C 5.124669 4.060682 1.350444 3.803881 4.058290 21 C 2.868187 4.872556 3.223399 2.398491 3.203279 22 C 1.742183 5.014296 4.636939 2.912895 3.868619 23 C 1.714142 6.006415 7.028475 4.523034 5.440757 24 C 2.542423 6.114148 6.595056 4.952397 5.915176 25 C 3.988906 7.097171 7.626444 6.409296 7.373397 26 C 4.704674 8.064063 8.974680 7.375148 8.331256 27 C 6.079920 9.110596 10.005648 8.709603 9.670482 28 C 6.765786 9.303253 9.870875 9.180356 10.143839 29 C 6.299469 8.490102 8.669295 8.434095 9.383411 30 C 4.982994 7.357751 7.463968 7.048823 7.997406 31 C 8.196535 10.545139 11.121320 10.608425 11.571304 32 H 7.363512 6.700981 5.454930 4.593862 3.651624 33 H 7.417026 7.259803 2.768484 4.940397 4.604105 34 H 3.020607 2.591092 4.493956 2.424943 2.778087 35 H 6.291264 2.659457 4.490149 6.026378 6.333123 36 H 3.732748 5.618645 2.992997 3.325676 4.054930 37 H 2.445716 6.607880 8.067891 5.293517 6.157177 38 H 4.431922 8.174855 9.332147 7.230938 8.160705 39 H 6.776402 9.924991 11.027170 9.501283 10.452758 40 H 7.123153 8.892892 8.793774 9.049767 9.977872 41 H 4.920638 6.858407 6.525630 6.602157 7.518654 42 H 5.269218 6.508574 2.253909 3.352111 3.524849 43 H 4.697215 6.960615 3.827633 2.595292 2.697701 6 7 8 9 10 6 N 0.000000 7 N 2.251998 0.000000 8 N 2.186434 1.354609 0.000000 9 N 8.172156 6.618118 6.149445 0.000000 10 N 15.664429 14.235017 13.683030 7.618700 0.000000 11 C 1.355069 1.320910 2.090700 7.804102 15.399160 12 C 1.323236 2.200124 1.340129 7.187617 14.595836 13 C 3.609585 2.432507 1.452938 4.918336 12.383457 14 C 4.478121 2.869362 2.437350 3.778471 11.382330 15 C 4.909382 3.725657 3.280592 3.576797 10.924634 16 C 5.524368 4.199400 4.191682 3.976468 11.032975 17 C 6.095260 5.139243 5.118077 4.764545 11.224870 18 C 6.355211 5.807453 5.486881 5.031311 11.069843 19 C 5.625706 5.332452 4.734304 4.992568 11.295068 20 C 4.743292 4.251196 3.527670 4.467742 11.368228 21 C 5.769314 4.326854 3.756202 2.409185 9.955713 22 C 7.077436 5.391919 5.045228 1.301689 8.877472 23 C 9.189609 7.256607 7.183148 2.307332 7.766945 24 C 9.292274 7.565834 7.256872 1.377061 6.865310 25 C 10.617245 8.978926 8.586915 2.459752 5.389527 26 C 11.798407 10.040374 9.745795 3.737218 4.831661 27 C 13.030477 11.342073 10.983459 4.876975 3.509228 28 C 13.200056 11.688743 11.194568 5.074852 2.595162 29 C 12.164451 10.800279 10.209800 4.230234 3.509737 30 C 10.839109 9.426844 8.869265 2.846740 4.832367 31 C 14.557303 13.094525 12.565413 6.476633 1.159973 32 H 2.151206 2.100229 3.131406 8.553529 16.144749 33 H 2.151200 3.228109 2.128583 7.335272 14.519735 34 H 5.849493 4.195924 4.458649 4.070826 11.131257 35 H 7.382840 6.887152 6.570996 5.484873 10.805927 36 H 6.016438 4.872822 4.029793 2.577027 9.736820 37 H 10.051509 8.035472 8.076201 3.350290 7.729568 38 H 11.845693 9.956257 9.789168 4.091150 5.632924 39 H 13.941909 12.180169 11.882254 5.839042 3.492051 40 H 12.477061 11.273009 10.588430 4.863066 3.493077 41 H 10.060448 8.800955 8.150047 2.481216 5.648195 42 H 3.934325 3.308061 2.069320 4.967470 12.172946 43 H 4.156034 2.792310 2.085227 5.151642 12.515880 11 12 13 14 15 11 C 0.000000 12 C 2.093304 0.000000 13 C 3.481016 2.536670 0.000000 14 C 4.054216 3.612503 1.517849 0.000000 15 C 4.643868 4.113343 2.696292 1.578216 0.000000 16 C 5.019869 5.026233 3.890676 2.589577 1.476068 17 C 5.722259 5.709597 4.983855 3.826416 2.448062 18 C 6.285136 5.841638 5.305661 4.376424 2.812231 19 C 5.786245 4.941134 4.521187 3.907066 2.443121 20 C 4.862651 3.895223 3.188224 2.690088 1.466997 21 C 5.469348 4.784986 2.599135 1.466883 1.586770 22 C 6.605686 6.171356 3.887938 2.619228 2.679639 23 C 8.505088 8.404263 6.089242 4.792302 4.887805 24 C 8.790918 8.375338 6.051312 4.834472 4.712219 25 C 10.188125 9.646289 7.337347 6.189695 5.936754 26 C 11.279250 10.864723 8.500984 7.333027 7.178224 27 C 12.568697 12.057459 9.712230 8.584530 8.343509 28 C 12.871400 12.165560 9.908225 8.852391 8.461397 29 C 11.936521 11.098570 8.937195 7.939754 7.445962 30 C 10.573471 9.795284 7.608293 6.570246 6.117004 31 C 14.266328 13.501980 11.270415 10.247480 9.815244 32 H 1.080245 3.137528 4.463128 4.870418 5.410205 33 H 3.151425 1.079550 2.875714 4.061972 4.424740 34 H 5.110409 5.455761 4.160145 2.758201 2.217382 35 H 7.335705 6.888217 6.353198 5.387882 3.813753 36 H 5.941069 4.879931 2.756723 2.175002 2.211919 37 H 9.280157 9.328809 7.030871 5.733098 5.866243 38 H 11.216615 10.978387 8.584922 7.386927 7.378030 39 H 13.423146 12.993625 10.616773 9.475898 9.293463 40 H 12.357245 11.378015 9.332427 8.420140 7.824416 41 H 9.894164 8.989396 6.914582 5.949769 5.387209 42 H 4.146697 2.666765 1.086037 2.177896 2.916766 43 H 3.904413 3.175910 1.092796 2.119448 3.567874 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445828 0.000000 19 C 2.785157 2.390195 1.354045 0.000000 20 C 2.439448 2.727617 2.345797 1.339294 0.000000 21 C 2.638983 3.742334 4.076687 3.661506 2.644530 22 C 3.097734 4.147759 4.668024 4.602257 3.857236 23 C 4.748948 5.610009 6.343821 6.642718 6.123828 24 C 4.808050 5.544315 5.973690 6.150947 5.718849 25 C 6.038877 6.588611 6.825949 7.026543 6.757703 26 C 7.156920 7.707698 8.054242 8.350398 8.086724 27 C 8.342142 8.780319 8.992487 9.290741 9.130263 28 C 8.568607 8.887016 8.872305 9.091988 9.040934 29 C 7.669871 7.946252 7.782770 7.900527 7.881828 30 C 6.363621 6.745935 6.682941 6.777736 6.652481 31 C 9.923253 10.164526 10.064267 10.287803 10.312214 32 H 5.544240 6.167997 6.856778 6.517092 5.702468 33 H 5.512161 6.110991 5.997941 4.916400 3.919922 34 H 1.082051 2.112315 3.396578 3.867136 3.430225 35 H 3.310414 2.180516 1.088827 2.160923 3.326602 36 H 3.477728 4.396298 4.396022 3.718044 2.708873 37 H 5.580131 6.386618 7.207336 7.611518 7.135612 38 H 7.261622 7.903454 8.429206 8.778352 8.433434 39 H 9.228112 9.676649 9.959590 10.308078 10.138940 40 H 8.126534 8.297857 7.947380 7.989970 8.069332 41 H 5.770546 6.112049 5.894133 5.864711 5.761148 42 H 4.309608 5.251491 5.279615 4.283268 2.976395 43 H 4.675731 5.871779 6.293813 5.559831 4.224909 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423784 0.000000 24 C 3.612510 2.217061 1.367507 0.000000 25 C 4.864945 3.588847 2.539506 1.475935 0.000000 26 C 6.093814 4.721017 3.028237 2.508317 1.400633 27 C 7.279755 5.973820 4.409478 3.779536 2.421901 28 C 7.451846 6.309451 5.208961 4.270172 2.794366 29 C 6.493201 5.522117 4.950432 3.765462 2.422087 30 C 5.133513 4.137286 3.768420 2.486354 1.400079 31 C 8.830034 7.727390 6.620014 5.705345 4.229554 32 H 6.294350 7.318596 9.048275 9.452929 10.877866 33 H 5.002265 6.455625 8.792037 8.602618 9.778939 34 H 2.952355 3.060888 4.297649 4.659849 5.983214 35 H 4.927937 5.331170 6.761878 6.306816 6.970266 36 H 1.085131 2.130473 4.480402 3.914642 4.954089 37 H 4.931763 3.482783 1.080100 2.211424 2.943390 38 H 6.288195 4.840229 2.737287 2.738099 2.162792 39 H 8.220340 6.865031 5.070494 4.653083 3.404440 40 H 6.954322 6.157910 5.889749 4.632839 3.404759 41 H 4.485448 3.744862 4.035462 2.679306 2.147746 42 H 2.758859 4.154227 6.485637 6.219505 7.373706 43 H 3.083532 4.120944 6.096070 6.161590 7.454331 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788549 2.426020 1.399188 0.000000 30 C 2.413314 2.788210 2.407791 1.386020 0.000000 31 C 3.719863 2.453844 1.435189 2.454105 3.720310 32 H 11.911973 13.226821 13.596513 12.710772 11.338608 33 H 11.050355 12.175013 12.169246 11.033961 9.785811 34 H 6.956714 8.214945 8.615685 7.862035 6.537102 35 H 8.152233 8.969734 8.756944 7.676648 6.709804 36 H 6.255730 7.326195 7.328996 6.260283 4.972550 37 H 2.922391 4.252341 5.282176 5.303553 4.304220 38 H 1.084250 2.131069 3.384593 3.872637 3.402139 39 H 2.146616 1.083916 2.157608 3.407996 3.872111 40 H 3.872586 3.408163 2.157029 1.084043 2.147453 41 H 3.392823 3.871482 3.392098 2.144413 1.083305 42 H 8.613902 9.736819 9.785100 8.719070 7.450768 43 H 8.520711 9.749997 10.035701 9.154720 7.836418 31 32 33 34 35 31 C 0.000000 32 H 15.003771 0.000000 33 H 13.458014 4.167119 0.000000 34 H 10.001859 5.503529 6.081451 0.000000 35 H 9.858388 7.869014 6.991874 4.191337 0.000000 36 H 8.647192 6.863901 4.862944 3.961902 5.183858 37 H 6.621751 9.745274 9.770404 5.003145 7.565894 38 H 4.582882 11.781525 11.256884 6.902090 8.596865 39 H 2.675766 14.044665 13.147289 9.020492 9.924153 40 H 2.676336 13.172087 11.220144 8.442844 7.762882 41 H 4.595761 10.703321 8.914041 6.100013 5.951130 42 H 11.094126 5.195803 2.573369 4.785756 6.274564 43 H 11.400959 4.810937 3.530583 4.753465 7.328225 36 37 38 39 40 36 H 0.000000 37 H 5.552269 0.000000 38 H 6.591756 2.279534 0.000000 39 H 8.314770 4.705618 2.453690 0.000000 40 H 6.592315 6.321144 4.956646 4.303347 0.000000 41 H 4.196555 4.776445 4.296376 4.955385 2.475203 42 H 2.491537 7.490828 8.824439 10.690727 8.999657 43 H 3.228696 6.971551 8.520735 10.600045 9.613842 41 42 43 41 H 0.000000 42 H 6.659494 0.000000 43 H 7.239261 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259641 0.0643840 0.0619697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9817275434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9475764231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000038 -0.000023 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000032 -0.000011 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3449 2679. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3337 2661. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001250 -0.000000519 -0.000000018 2 9 -0.000000322 -0.000001706 0.000000124 3 9 -0.000001129 0.000001267 0.000000058 4 8 0.000000967 0.000000583 -0.000000500 5 1 0.000001220 0.000000761 0.000000297 6 7 0.000000185 0.000002450 -0.000000696 7 7 0.000000791 0.000001220 0.000000065 8 7 0.000000459 0.000001639 -0.000000286 9 7 0.000000236 0.000000053 0.000000248 10 7 -0.000000911 -0.000001725 0.000000519 11 6 0.000001027 0.000001631 0.000000532 12 6 -0.000000840 0.000001947 -0.000000332 13 6 0.000000068 0.000001847 -0.000000120 14 6 0.000000062 0.000001016 0.000000189 15 6 -0.000000293 0.000000185 -0.000000333 16 6 0.000000033 -0.000000136 0.000000073 17 6 -0.000000450 -0.000001262 -0.000000074 18 6 -0.000001578 -0.000000664 0.000000123 19 6 -0.000001428 0.000000247 -0.000000101 20 6 -0.000001163 -0.000000122 0.000000512 21 6 0.000000307 0.000000465 0.000000147 22 6 0.000000329 0.000000161 -0.000000219 23 6 0.000001074 -0.000000665 -0.000000351 24 6 0.000000636 -0.000000687 0.000000067 25 6 0.000000160 -0.000000793 -0.000000055 26 6 0.000000756 -0.000001453 -0.000000117 27 6 0.000000252 -0.000001282 0.000000388 28 6 -0.000000335 -0.000001379 0.000000132 29 6 -0.000000814 -0.000000840 0.000000342 30 6 -0.000000612 -0.000000855 0.000000023 31 6 -0.000000521 -0.000002168 -0.000000595 32 1 0.000001029 0.000001462 0.000000001 33 1 -0.000000814 0.000002250 0.000000102 34 1 0.000000649 -0.000000592 -0.000000103 35 1 -0.000001573 -0.000001448 0.000000301 36 1 -0.000000453 0.000000830 -0.000000040 37 1 0.000001664 -0.000000963 -0.000000192 38 1 0.000001267 -0.000001162 -0.000000067 39 1 0.000000824 -0.000001743 -0.000000138 40 1 -0.000001379 -0.000001140 0.000000104 41 1 -0.000000903 -0.000000518 0.000000116 42 1 -0.000000231 0.000001761 0.000000031 43 1 0.000000502 0.000002046 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002450 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000776 RMS 0.000000169 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 23 70 75 76 DE= -1.13D-10 DEPred=-1.76D-10 R= 6.43D-01 Trust test= 6.43D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00182 0.00374 0.00958 0.01053 Eigenvalues --- 0.01247 0.01521 0.01567 0.01637 0.01826 Eigenvalues --- 0.01860 0.01921 0.02033 0.02069 0.02096 Eigenvalues --- 0.02120 0.02152 0.02159 0.02187 0.02207 Eigenvalues --- 0.02213 0.02226 0.02253 0.02286 0.02374 Eigenvalues --- 0.02471 0.02495 0.02549 0.02624 0.02694 Eigenvalues --- 0.02988 0.03645 0.04619 0.05342 0.05640 Eigenvalues --- 0.05863 0.06013 0.06613 0.07186 0.07476 Eigenvalues --- 0.07746 0.08280 0.09087 0.10888 0.12442 Eigenvalues --- 0.13359 0.14379 0.15601 0.15881 0.15968 Eigenvalues --- 0.15992 0.16002 0.16006 0.16018 0.16068 Eigenvalues --- 0.16776 0.17547 0.18160 0.19797 0.21299 Eigenvalues --- 0.21735 0.22016 0.22828 0.22897 0.23830 Eigenvalues --- 0.24167 0.24286 0.24550 0.24914 0.25015 Eigenvalues --- 0.25152 0.25791 0.25988 0.26307 0.27299 Eigenvalues --- 0.27686 0.29435 0.30603 0.30785 0.31672 Eigenvalues --- 0.32526 0.33150 0.34202 0.34805 0.34942 Eigenvalues --- 0.34989 0.35210 0.35228 0.35349 0.35395 Eigenvalues --- 0.35426 0.35497 0.35653 0.35769 0.35806 Eigenvalues --- 0.35969 0.35992 0.36213 0.39070 0.40819 Eigenvalues --- 0.42260 0.42561 0.44461 0.45804 0.46188 Eigenvalues --- 0.46667 0.47737 0.48180 0.49071 0.49812 Eigenvalues --- 0.50271 0.50864 0.52221 0.52399 0.53734 Eigenvalues --- 0.54626 0.56888 0.57745 0.58405 0.62976 Eigenvalues --- 0.64550 0.66161 1.28205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.86950329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.13563844D-04 Quartic linear search produced a step of -0.18878. Iteration 1 RMS(Cart)= 0.00004278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00000 0.00000 0.00000 0.00000 3.29225 R2 3.23926 -0.00000 0.00000 -0.00000 -0.00000 3.23926 R3 2.53847 0.00000 -0.00000 0.00000 0.00000 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 -0.00000 -0.00000 -0.00000 2.59849 R7 2.56071 0.00000 -0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 -0.00000 0.00000 0.00000 2.50056 R9 2.55984 -0.00000 -0.00000 0.00000 -0.00000 2.55984 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74565 R13 2.45984 0.00000 -0.00000 0.00000 0.00000 2.45984 R14 2.60227 -0.00000 0.00000 -0.00000 0.00000 2.60227 R15 2.19203 0.00000 0.00000 0.00000 0.00000 2.19203 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R19 2.05231 -0.00000 -0.00000 -0.00000 -0.00000 2.05231 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 -0.00000 -0.00000 -0.00000 -0.00000 2.98240 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99856 0.00000 -0.00000 0.00001 0.00001 2.99857 R26 2.54563 -0.00000 -0.00000 0.00000 -0.00000 2.54563 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73222 0.00000 0.00000 -0.00000 0.00000 2.73222 R29 2.55878 0.00000 -0.00000 0.00000 0.00000 2.55878 R30 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 0.00000 -0.00000 0.00000 0.00000 2.53090 R32 2.79180 -0.00000 0.00000 -0.00000 -0.00000 2.79179 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58421 0.00000 -0.00000 -0.00000 -0.00000 2.58421 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64681 0.00000 0.00000 -0.00000 0.00000 2.64681 R38 2.64577 0.00000 0.00000 -0.00000 0.00000 2.64577 R39 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R40 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R41 2.64531 -0.00000 0.00000 -0.00000 -0.00000 2.64531 R42 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R43 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R44 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55426 -0.00000 -0.00000 0.00000 -0.00000 1.55426 A2 1.86631 0.00000 0.00000 0.00000 0.00001 1.86632 A3 1.79427 -0.00000 -0.00000 -0.00000 -0.00000 1.79427 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91046 0.00000 -0.00000 0.00000 0.00000 1.91046 A6 2.09526 -0.00000 0.00000 -0.00001 -0.00001 2.09525 A7 2.27718 0.00000 0.00000 0.00000 0.00000 2.27719 A8 1.94927 -0.00000 -0.00000 -0.00000 -0.00000 1.94927 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21302 -0.00000 0.00000 0.00000 0.00000 2.21302 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92402 0.00000 0.00000 -0.00000 0.00000 1.92403 A16 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A17 1.90544 -0.00000 -0.00000 -0.00000 -0.00000 1.90544 A18 1.96291 -0.00000 -0.00000 0.00000 0.00000 1.96291 A19 1.87510 -0.00000 -0.00000 0.00000 -0.00000 1.87510 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97559 0.00000 0.00000 0.00000 0.00000 1.97560 A22 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A23 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00859 A24 2.11375 -0.00000 -0.00000 -0.00000 -0.00000 2.11375 A25 2.11353 -0.00000 -0.00000 0.00000 -0.00000 2.11353 A26 2.02314 0.00000 -0.00000 0.00000 0.00000 2.02314 A27 2.16535 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95420 -0.00000 -0.00000 0.00000 0.00000 1.95420 A29 2.07611 0.00000 -0.00000 0.00000 -0.00000 2.07611 A30 2.09336 -0.00000 0.00000 -0.00001 -0.00001 2.09336 A31 2.09764 0.00000 0.00000 -0.00000 0.00000 2.09764 A32 2.08358 -0.00000 -0.00000 -0.00000 -0.00000 2.08358 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07533 0.00000 -0.00000 0.00000 0.00000 2.07534 A36 2.08462 -0.00000 -0.00000 -0.00000 -0.00000 2.08462 A37 2.04536 -0.00000 -0.00000 0.00000 0.00000 2.04536 A38 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 A39 2.16492 0.00000 0.00000 -0.00000 -0.00000 2.16492 A40 2.11430 -0.00000 0.00000 -0.00001 -0.00000 2.11429 A41 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A43 2.11162 0.00000 -0.00000 0.00000 0.00000 2.11162 A44 2.19298 0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02661 -0.00000 0.00000 -0.00000 -0.00000 2.02661 A46 2.12818 0.00000 -0.00000 -0.00000 -0.00000 2.12818 A47 1.92587 0.00000 0.00000 -0.00000 -0.00000 1.92587 A48 1.94729 -0.00000 -0.00000 0.00000 0.00000 1.94730 A49 1.99239 0.00000 0.00000 -0.00000 -0.00000 1.99239 A50 2.19504 0.00000 -0.00000 0.00000 0.00000 2.19504 A51 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A52 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A53 2.10227 -0.00000 0.00000 -0.00000 0.00000 2.10227 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99711 -0.00000 0.00000 0.00000 0.00000 1.99711 A56 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A57 2.20769 0.00000 -0.00000 -0.00000 -0.00000 2.20769 A58 2.11809 0.00000 -0.00000 -0.00000 -0.00000 2.11809 A59 2.08796 -0.00000 0.00000 -0.00000 0.00000 2.08796 A60 2.07714 -0.00000 0.00000 0.00000 0.00000 2.07714 A61 2.10744 -0.00000 0.00000 -0.00000 -0.00000 2.10744 A62 2.10265 0.00000 -0.00000 0.00000 -0.00000 2.10265 A63 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A64 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A65 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A66 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09575 A67 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A68 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A69 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A70 2.08827 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A71 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A72 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10774 0.00000 -0.00000 0.00000 0.00000 2.10774 A74 2.08011 -0.00000 -0.00000 0.00000 0.00000 2.08011 A75 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D2 3.13183 0.00000 -0.00000 0.00001 0.00000 3.13184 D3 -0.00739 -0.00000 -0.00000 -0.00000 -0.00001 -0.00739 D4 3.12311 0.00000 -0.00000 -0.00001 -0.00001 3.12311 D5 -0.84889 0.00000 -0.00000 0.00005 0.00005 -0.84884 D6 1.67849 0.00000 -0.00000 0.00005 0.00005 1.67853 D7 2.90042 0.00000 -0.00000 0.00005 0.00005 2.90047 D8 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D9 3.13457 0.00000 -0.00000 0.00000 -0.00000 3.13457 D10 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00694 D11 -3.13287 -0.00000 -0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11766 0.00000 0.00000 -0.00001 -0.00001 3.11765 D14 0.00551 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D17 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D18 -3.11938 -0.00000 -0.00000 0.00002 0.00001 -3.11937 D19 0.02051 -0.00000 -0.00000 0.00002 0.00002 0.02053 D20 -0.84133 -0.00000 0.00001 -0.00007 -0.00006 -0.84140 D21 -2.99574 -0.00000 0.00000 -0.00007 -0.00007 -2.99581 D22 1.21457 -0.00000 0.00000 -0.00007 -0.00007 1.21450 D23 2.27159 -0.00000 0.00001 -0.00009 -0.00008 2.27151 D24 0.11718 -0.00000 0.00001 -0.00009 -0.00009 0.11710 D25 -1.95569 -0.00000 0.00001 -0.00009 -0.00008 -1.95578 D26 -0.00346 -0.00000 -0.00000 -0.00000 -0.00000 -0.00346 D27 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D29 -3.13477 -0.00000 -0.00000 0.00001 0.00000 -3.13477 D30 1.17823 -0.00000 -0.00000 -0.00002 -0.00002 1.17821 D31 -1.30600 -0.00000 -0.00000 -0.00001 -0.00002 -1.30601 D32 -2.61178 -0.00000 -0.00000 -0.00001 -0.00002 -2.61179 D33 -2.99333 0.00000 -0.00000 -0.00001 -0.00001 -2.99334 D34 0.80562 -0.00000 -0.00000 -0.00001 -0.00001 0.80561 D35 -0.50015 -0.00000 -0.00000 -0.00001 -0.00001 -0.50017 D36 -0.89629 -0.00000 -0.00000 -0.00001 -0.00002 -0.89630 D37 2.90267 -0.00000 -0.00000 -0.00001 -0.00001 2.90266 D38 1.59689 -0.00000 -0.00000 -0.00001 -0.00001 1.59688 D39 -0.03236 -0.00000 0.00000 0.00000 0.00000 -0.03236 D40 -2.58343 -0.00000 0.00000 -0.00001 -0.00001 -2.58344 D41 2.44211 0.00000 0.00000 -0.00000 0.00000 2.44211 D42 -0.10895 0.00000 0.00000 -0.00002 -0.00001 -0.10896 D43 0.08146 -0.00000 -0.00000 -0.00000 -0.00000 0.08145 D44 2.67880 -0.00000 -0.00000 0.00001 0.00000 2.67880 D45 -2.40038 -0.00000 0.00000 -0.00001 -0.00001 -2.40039 D46 0.19696 -0.00000 -0.00000 0.00000 -0.00000 0.19696 D47 -2.87260 -0.00000 -0.00000 -0.00001 -0.00001 -2.87261 D48 0.28531 -0.00000 -0.00000 -0.00002 -0.00002 0.28529 D49 -0.25156 0.00000 -0.00000 -0.00000 -0.00000 -0.25156 D50 2.90635 -0.00000 -0.00000 -0.00001 -0.00001 2.90634 D51 2.31320 0.00000 -0.00000 -0.00001 -0.00001 2.31319 D52 -0.81208 -0.00000 -0.00000 -0.00002 -0.00002 -0.81209 D53 0.01597 0.00000 0.00000 0.00001 0.00001 0.01598 D54 3.06218 0.00000 0.00000 0.00001 0.00001 3.06220 D55 -2.55518 -0.00000 0.00000 -0.00001 -0.00000 -2.55518 D56 0.49104 -0.00000 0.00000 -0.00000 0.00000 0.49104 D57 1.16963 -0.00000 0.00001 0.00000 0.00001 1.16963 D58 -2.06734 -0.00000 0.00000 0.00001 0.00001 -2.06733 D59 -0.23756 -0.00000 0.00000 -0.00000 0.00000 -0.23756 D60 -2.57425 -0.00000 0.00000 0.00000 0.00000 -2.57425 D61 2.28079 -0.00000 0.00000 -0.00001 -0.00001 2.28078 D62 -0.05590 -0.00000 -0.00000 -0.00001 -0.00001 -0.05591 D63 3.12857 0.00000 0.00000 -0.00000 0.00000 3.12857 D64 -0.20734 -0.00000 -0.00000 0.00000 0.00000 -0.20734 D65 -0.02951 0.00000 0.00000 0.00000 0.00000 -0.02950 D66 2.91776 -0.00000 -0.00000 0.00001 0.00001 2.91777 D67 -2.85083 -0.00000 -0.00000 0.00000 0.00000 -2.85083 D68 0.45756 0.00000 0.00000 0.00000 0.00000 0.45756 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49326 0.00000 0.00000 -0.00000 0.00000 -2.49325 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 -0.00000 -0.00000 -0.00000 2.71496 D73 2.79693 0.00000 -0.00000 0.00001 0.00001 2.79693 D74 -0.24643 0.00000 -0.00000 0.00001 0.00000 -0.24643 D75 -0.04918 -0.00000 -0.00000 -0.00001 -0.00001 -0.04919 D76 3.07540 -0.00000 -0.00000 -0.00001 -0.00001 3.07539 D77 1.28784 -0.00000 -0.00000 -0.00001 -0.00001 1.28783 D78 -1.87077 -0.00000 -0.00000 -0.00001 -0.00001 -1.87078 D79 -2.66726 -0.00000 0.00000 -0.00001 -0.00001 -2.66727 D80 0.45732 -0.00000 -0.00000 -0.00001 -0.00001 0.45731 D81 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D82 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D83 -3.12206 0.00000 0.00000 0.00001 0.00001 -3.12206 D84 0.00940 0.00000 0.00000 -0.00000 0.00000 0.00940 D85 -2.95249 0.00000 -0.00000 0.00005 0.00005 -2.95243 D86 0.18973 -0.00000 -0.00000 0.00006 0.00005 0.18979 D87 0.19965 -0.00000 -0.00000 0.00006 0.00006 0.19971 D88 -2.94131 -0.00000 -0.00000 0.00006 0.00006 -2.94125 D89 -3.13196 -0.00000 -0.00000 0.00000 0.00000 -3.13196 D90 0.02182 -0.00000 -0.00000 0.00000 0.00000 0.02183 D91 0.00901 -0.00000 0.00000 0.00000 0.00000 0.00902 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D94 -0.00642 0.00000 0.00000 -0.00000 0.00000 -0.00642 D95 -0.00703 0.00000 0.00000 -0.00000 -0.00000 -0.00703 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D99 3.12478 -0.00000 -0.00000 -0.00000 -0.00000 3.12477 D100 -0.01062 -0.00000 -0.00000 -0.00000 -0.00000 -0.01062 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D105 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D106 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D108 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D111 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.059633D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730796 5.239320 7.315603 2 9 0 -1.079505 8.017002 3.887093 3 9 0 3.945427 9.708245 4.073025 4 8 0 3.113672 5.632044 4.849706 5 1 0 3.280788 5.418300 3.910064 6 7 0 5.201778 7.490048 0.926810 7 7 0 4.345865 6.050914 2.432735 8 7 0 4.955715 7.084422 3.061152 9 7 0 2.068325 7.504055 8.474339 10 7 0 -0.544670 9.412632 15.371742 11 6 0 4.517561 6.343088 1.156037 12 6 0 5.454973 7.929710 2.148916 13 6 0 4.961421 7.152160 4.512499 14 6 0 3.563675 6.915112 5.054702 15 6 0 2.451259 8.030370 4.957254 16 6 0 1.093627 7.559650 4.619570 17 6 0 0.155052 8.435507 4.211396 18 6 0 0.398042 9.853921 4.350955 19 6 0 1.687895 10.265476 4.332419 20 6 0 2.695006 9.394195 4.474922 21 6 0 3.121738 7.536343 6.307901 22 6 0 2.340410 6.870449 7.370297 23 6 0 1.069796 5.464138 8.881111 24 6 0 1.347517 6.719541 9.346847 25 6 0 0.942852 7.281666 10.650168 26 6 0 0.410112 6.470420 11.660040 27 6 0 0.023813 7.013307 12.874793 28 6 0 0.172649 8.387152 13.098262 29 6 0 0.710408 9.207539 12.100510 30 6 0 1.091093 8.653324 10.888496 31 6 0 -0.223952 8.954226 14.355601 32 1 0 4.136250 5.705612 0.371719 33 1 0 5.982246 8.833469 2.414678 34 1 0 0.856508 6.508472 4.717730 35 1 0 -0.441683 10.492509 4.620420 36 1 0 3.768360 8.308187 6.712434 37 1 0 0.512328 4.671931 9.358868 38 1 0 0.303163 5.402206 11.508127 39 1 0 -0.386362 6.377935 13.651280 40 1 0 0.826346 10.271020 12.275768 41 1 0 1.507893 9.282460 10.111312 42 1 0 5.362876 8.117193 4.807490 43 1 0 5.603937 6.360725 4.906209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231442 0.000000 3 F 5.948966 5.305169 0.000000 4 O 2.854335 4.919083 4.232075 0.000000 5 H 3.745959 5.076015 4.344183 0.978029 0.000000 6 N 7.611187 6.963869 4.049381 4.816791 4.108789 7 N 5.598185 5.951075 4.028272 2.745086 1.927976 8 N 5.648438 6.162448 2.988146 2.949821 2.510377 9 N 2.566246 5.587018 5.268162 4.211311 5.162659 10 N 9.353911 11.581493 12.161799 11.763909 12.726306 11 C 6.850155 6.448860 4.490037 4.014931 3.157452 12 C 6.913924 6.762269 3.023923 4.249143 3.759774 13 C 4.685433 6.134482 2.785490 2.416326 2.488720 14 C 3.358482 4.912901 2.985132 1.375060 1.905431 15 C 3.724357 3.689406 2.414470 2.490447 2.933877 16 C 3.613657 2.338417 3.612193 2.801644 3.142046 17 C 4.725959 1.343298 4.000743 4.125563 4.354832 18 C 5.644460 2.402621 3.561237 5.044566 5.308422 19 C 5.844953 3.593390 2.339710 4.875358 5.119649 20 C 5.124662 4.060681 1.350445 3.803883 4.058318 21 C 2.868188 4.872554 3.223397 2.398490 3.203284 22 C 1.742183 5.014291 4.636935 2.912896 3.868625 23 C 1.714141 6.006398 7.028469 4.523036 5.440762 24 C 2.542422 6.114144 6.595051 4.952397 5.915182 25 C 3.988905 7.097171 7.626438 6.409297 7.373404 26 C 4.704673 8.064091 8.974673 7.375145 8.331258 27 C 6.079919 9.110623 10.005642 8.709601 9.670486 28 C 6.765783 9.303254 9.870869 9.180355 10.143846 29 C 6.299468 8.490076 8.669289 8.434098 9.383421 30 C 4.982993 7.357720 7.463962 7.048826 7.997416 31 C 8.196532 10.545141 11.121314 10.608425 11.571310 32 H 7.363502 6.701080 5.455011 4.593848 3.651609 33 H 7.416994 7.259679 2.768389 4.940364 4.604067 34 H 3.020608 2.591093 4.493953 2.424940 2.778117 35 H 6.291238 2.659458 4.490150 6.026378 6.333166 36 H 3.732750 5.618642 2.992991 3.325675 4.054929 37 H 2.445716 6.607855 8.067885 5.293520 6.157183 38 H 4.431922 8.174906 9.332139 7.230932 8.160704 39 H 6.776401 9.925035 11.027163 9.501279 10.452759 40 H 7.123151 8.892847 8.793769 9.049771 9.977885 41 H 4.920636 6.858346 6.525625 6.602164 7.518668 42 H 5.269230 6.508566 2.253895 3.352113 3.524838 43 H 4.697227 6.960620 3.827628 2.595300 2.697682 6 7 8 9 10 6 N 0.000000 7 N 2.252000 0.000000 8 N 2.186435 1.354609 0.000000 9 N 8.172143 6.618141 6.149447 0.000000 10 N 15.664420 14.235041 13.683033 7.618699 0.000000 11 C 1.355070 1.320910 2.090698 7.804110 15.399173 12 C 1.323237 2.200125 1.340129 7.187596 14.595817 13 C 3.609586 2.432503 1.452938 4.918334 12.383454 14 C 4.478105 2.869385 2.437351 3.778471 11.382329 15 C 4.909357 3.725719 3.280598 3.576804 10.924641 16 C 5.524331 4.199474 4.191686 3.976477 11.032985 17 C 6.095231 5.139341 5.118091 4.764546 11.224870 18 C 6.355198 5.807559 5.486903 5.031303 11.069832 19 C 5.625704 5.332555 4.734329 4.992562 11.295058 20 C 4.743288 4.251282 3.527691 4.467739 11.368224 21 C 5.769303 4.326881 3.756205 2.409185 9.955713 22 C 7.077419 5.391939 5.045229 1.301689 8.877471 23 C 9.189586 7.256617 7.183147 2.307332 7.766942 24 C 9.292257 7.565851 7.256872 1.377061 6.865309 25 C 10.617230 8.978946 8.586917 2.459752 5.389526 26 C 11.798387 10.040383 9.745788 3.737214 4.831661 27 C 13.030461 11.342086 10.983454 4.876973 3.509229 28 C 13.200045 11.688765 11.194570 5.074852 2.595162 29 C 12.164447 10.800311 10.209811 4.230238 3.509735 30 C 10.839103 9.426876 8.869277 2.846745 4.832366 31 C 14.557294 13.094548 12.565416 6.476633 1.159973 32 H 2.151206 2.100228 3.131404 8.553546 16.144773 33 H 2.151200 3.228108 2.128582 7.335230 14.519695 34 H 5.849439 4.195971 4.458640 4.070847 11.131281 35 H 7.382830 6.887260 6.571018 5.484859 10.805908 36 H 6.016435 4.872846 4.029798 2.577024 9.736818 37 H 10.051484 8.035479 8.076201 3.350291 7.729563 38 H 11.845666 9.956255 9.789152 4.091142 5.632926 39 H 13.941888 12.180175 11.882244 5.839037 3.492053 40 H 12.477062 11.273048 10.588448 4.863072 3.493074 41 H 10.060448 8.800996 8.150068 2.481228 5.648192 42 H 3.934329 3.308063 2.069321 4.967473 12.172949 43 H 4.156046 2.792276 2.085225 5.151631 12.515865 11 12 13 14 15 11 C 0.000000 12 C 2.093303 0.000000 13 C 3.481012 2.536671 0.000000 14 C 4.054219 3.612479 1.517850 0.000000 15 C 4.643897 4.113295 2.696289 1.578216 0.000000 16 C 5.019901 5.026173 3.890675 2.589577 1.476067 17 C 5.722317 5.709537 4.983856 3.826418 2.448062 18 C 6.285212 5.841585 5.305661 4.376425 2.812230 19 C 5.786323 4.941089 4.521188 3.907068 2.443122 20 C 4.862711 3.895181 3.188224 2.690090 1.466996 21 C 5.469358 4.784963 2.599134 1.466883 1.586774 22 C 6.605689 6.171333 3.887939 2.619228 2.679642 23 C 8.505081 8.404241 6.089247 4.792303 4.887805 24 C 8.790920 8.375316 6.051313 4.834472 4.712223 25 C 10.188131 9.646268 7.337347 6.189695 5.936760 26 C 11.279248 10.864696 8.500972 7.333022 7.178235 27 C 12.568700 12.057435 9.712220 8.584527 8.343520 28 C 12.871410 12.165541 9.908223 8.852391 8.461405 29 C 11.936540 11.098557 8.937204 7.939759 7.445965 30 C 10.573487 9.795271 7.608303 6.570252 6.117005 31 C 14.266341 13.501962 11.270412 10.247479 9.815253 32 H 1.080245 3.137527 4.463123 4.870427 5.410252 33 H 3.151424 1.079549 2.875715 4.061933 4.424650 34 H 5.110413 5.455694 4.160140 2.758199 2.217380 35 H 7.335785 6.888165 6.353197 5.387881 3.813751 36 H 5.941083 4.879919 2.756721 2.175001 2.211921 37 H 9.280145 9.328787 7.030879 5.733099 5.866239 38 H 11.216603 10.978354 8.584901 7.386917 7.378042 39 H 13.423143 12.993597 10.616757 9.475891 9.293477 40 H 12.357270 11.378007 9.332443 8.420148 7.824417 41 H 9.894188 8.989389 6.914604 5.949780 5.387205 42 H 4.146699 2.666767 1.086036 2.177897 2.916758 43 H 3.904397 3.175936 1.092796 2.119448 3.567870 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412400 1.445829 0.000000 19 C 2.785158 2.390197 1.354046 0.000000 20 C 2.439446 2.727617 2.345796 1.339295 0.000000 21 C 2.638985 3.742333 4.076681 3.661503 2.644528 22 C 3.097736 4.147753 4.668012 4.602249 3.857231 23 C 4.748944 5.609994 6.343797 6.642702 6.123819 24 C 4.808056 5.544310 5.973675 6.150936 5.718843 25 C 6.038885 6.588609 6.825936 7.026533 6.757699 26 C 7.156943 7.707718 8.054251 8.350402 8.086725 27 C 8.342164 8.780338 8.992494 9.290744 9.130265 28 C 8.568616 8.887016 8.872294 9.091979 9.040930 29 C 7.669867 7.946231 7.782737 7.900504 7.881819 30 C 6.363613 6.745909 6.682904 6.777710 6.652470 31 C 9.923264 10.164527 10.064257 10.287795 10.312212 32 H 5.544299 6.168093 6.856893 6.517203 5.702552 33 H 5.512056 6.110871 5.997818 4.916281 3.919817 34 H 1.082051 2.112315 3.396578 3.867137 3.430222 35 H 3.310413 2.180516 1.088827 2.160924 3.326602 36 H 3.477728 4.396293 4.396012 3.718036 2.708868 37 H 5.580123 6.386597 7.207307 7.611498 7.135600 38 H 7.261654 7.903490 8.429229 8.778364 8.433438 39 H 9.228142 9.676680 9.959609 10.308089 10.138945 40 H 8.126521 8.297822 7.947332 7.989937 8.069319 41 H 5.770522 6.111998 5.894070 5.864668 5.761130 42 H 4.309600 5.251483 5.279604 4.283258 2.976385 43 H 4.675733 5.871782 6.293812 5.559829 4.224906 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.889204 2.423784 0.000000 24 C 3.612509 2.217061 1.367506 0.000000 25 C 4.864945 3.588847 2.539505 1.475935 0.000000 26 C 6.093808 4.721013 3.028239 2.508316 1.400633 27 C 7.279751 5.973818 4.409479 3.779536 2.421901 28 C 7.451846 6.309450 5.208958 4.270171 2.794365 29 C 6.493207 5.522120 4.950428 3.765462 2.422087 30 C 5.133519 4.137290 3.768416 2.486354 1.400079 31 C 8.830035 7.727390 6.620010 5.705344 4.229553 32 H 6.294368 7.318605 9.048271 9.452937 10.877879 33 H 5.002222 6.455585 8.792002 8.602580 9.778900 34 H 2.952360 3.060900 4.297659 4.659868 5.983236 35 H 4.927928 5.331152 6.761846 6.306793 6.970244 36 H 1.085131 2.130473 4.480404 3.914640 4.954088 37 H 4.931762 3.482783 1.080100 2.211423 2.943387 38 H 6.288185 4.840223 2.737294 2.738098 2.162792 39 H 8.220334 6.865027 5.070496 4.653082 3.404440 40 H 6.954331 6.157915 5.889743 4.632839 3.404759 41 H 4.485461 3.744870 4.035456 2.679307 2.147746 42 H 2.758861 4.154233 6.485647 6.219510 7.373711 43 H 3.083525 4.120941 6.096076 6.161584 7.454322 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408056 1.399836 0.000000 29 C 2.788550 2.426021 1.399189 0.000000 30 C 2.413314 2.788211 2.407790 1.386020 0.000000 31 C 3.719863 2.453843 1.435188 2.454105 3.720309 32 H 11.911978 13.226831 13.596532 12.710800 11.338633 33 H 11.050312 12.174971 12.169207 11.033927 9.785777 34 H 6.956751 8.214981 8.615708 7.862045 6.537108 35 H 8.152238 8.969738 8.756925 7.676601 6.709752 36 H 6.255719 7.326187 7.328996 6.260293 4.972562 37 H 2.922397 4.252343 5.282170 5.303544 4.304210 38 H 1.084250 2.131070 3.384592 3.872638 3.402139 39 H 2.146616 1.083916 2.157608 3.407998 3.872111 40 H 3.872587 3.408164 2.157030 1.084043 2.147453 41 H 3.392824 3.871482 3.392098 2.144412 1.083305 42 H 8.613894 9.736814 9.785103 8.719086 7.450786 43 H 8.520685 9.749973 10.035688 9.154722 7.836423 31 32 33 34 35 31 C 0.000000 32 H 15.003793 0.000000 33 H 13.457976 4.167118 0.000000 34 H 10.001883 5.503553 6.081352 0.000000 35 H 9.858370 7.869136 6.991750 4.191338 0.000000 36 H 8.647191 6.863921 4.862913 3.961906 5.183845 37 H 6.621745 9.745263 9.770372 5.003149 7.565854 38 H 4.582882 11.781520 11.256837 6.902139 8.596888 39 H 2.675765 14.044671 13.147244 9.020537 9.924172 40 H 2.676336 13.172122 11.220114 8.442844 7.762815 41 H 4.595760 10.703354 8.914012 6.100004 5.951047 42 H 11.094129 5.195806 2.573367 4.785748 6.274553 43 H 11.400945 4.810912 3.530624 4.753465 7.328221 36 37 38 39 40 36 H 0.000000 37 H 5.552271 0.000000 38 H 6.591737 2.279555 0.000000 39 H 8.314756 4.705624 2.453690 0.000000 40 H 6.592332 6.321132 4.956647 4.303348 0.000000 41 H 4.196581 4.776432 4.296376 4.955385 2.475202 42 H 2.491540 7.490840 8.824421 10.690715 8.999681 43 H 3.228684 6.971562 8.520698 10.600011 9.613853 41 42 43 41 H 0.000000 42 H 6.659525 0.000000 43 H 7.239282 1.775679 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259635 0.0643841 0.0619696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9813145293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9471634205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000081 0.000056 -0.000036 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1189 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1081 352. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31498362 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 0.000001290 -0.000000062 -0.000000379 2 9 -0.000000207 -0.000001580 0.000000130 3 9 -0.000001329 0.000001529 0.000000017 4 8 0.000001149 0.000000755 0.000000476 5 1 0.000001154 0.000000510 -0.000000691 6 7 -0.000000203 0.000001545 0.000000369 7 7 0.000000659 0.000001803 -0.000000311 8 7 0.000000183 0.000001622 0.000000766 9 7 -0.000000122 -0.000000237 -0.000000212 10 7 -0.000000763 -0.000002148 -0.000000094 11 6 0.000000844 0.000001808 -0.000000666 12 6 -0.000000122 0.000001954 -0.000000382 13 6 0.000000328 0.000001491 0.000000094 14 6 0.000000336 0.000001191 -0.000000198 15 6 -0.000000623 -0.000000005 0.000000451 16 6 0.000000045 -0.000000572 -0.000000054 17 6 -0.000000475 -0.000000954 -0.000000024 18 6 -0.000001139 -0.000000954 0.000000079 19 6 -0.000001559 -0.000000457 0.000000233 20 6 -0.000001061 0.000000764 -0.000000042 21 6 -0.000000021 0.000000624 -0.000000264 22 6 0.000000483 -0.000000097 0.000000200 23 6 0.000001411 -0.000000661 0.000000007 24 6 0.000000440 -0.000000473 -0.000000045 25 6 0.000000220 -0.000000909 0.000000034 26 6 0.000000718 -0.000000944 0.000000002 27 6 0.000000524 -0.000001399 -0.000000339 28 6 -0.000000356 -0.000001422 0.000000219 29 6 -0.000000848 -0.000001474 0.000000077 30 6 -0.000000576 -0.000000816 0.000000065 31 6 -0.000000860 -0.000001343 0.000000429 32 1 0.000000921 0.000001413 -0.000000218 33 1 -0.000000759 0.000002475 -0.000000057 34 1 0.000000497 -0.000000620 0.000000068 35 1 -0.000001690 -0.000001273 0.000000184 36 1 -0.000000363 0.000000991 0.000000104 37 1 0.000001645 -0.000001094 -0.000000025 38 1 0.000001296 -0.000001406 -0.000000178 39 1 0.000000709 -0.000001742 0.000000091 40 1 -0.000001405 -0.000000949 0.000000247 41 1 -0.000000816 -0.000000564 0.000000017 42 1 -0.000000338 0.000001840 0.000000003 43 1 0.000000782 0.000001843 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002475 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000665 RMS 0.000000164 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 24 75 77 DE= -2.77D-11 DEPred=-1.06D-10 R= 2.62D-01 Trust test= 2.62D-01 RLast= 2.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.02746 0.00116 0.00160 0.00358 0.01042 Eigenvalues --- 0.01068 0.01223 0.01475 0.01566 0.01758 Eigenvalues --- 0.01814 0.01847 0.01896 0.02012 0.02070 Eigenvalues --- 0.02102 0.02120 0.02150 0.02163 0.02182 Eigenvalues --- 0.02202 0.02212 0.02223 0.02241 0.02253 Eigenvalues --- 0.02404 0.02483 0.02530 0.02578 0.02644 Eigenvalues --- 0.02721 0.03069 0.04478 0.04889 0.05233 Eigenvalues --- 0.05746 0.05826 0.06315 0.06604 0.07152 Eigenvalues --- 0.07460 0.08207 0.09010 0.10057 0.11782 Eigenvalues --- 0.12988 0.14026 0.14782 0.15809 0.15929 Eigenvalues --- 0.15971 0.15982 0.16001 0.16005 0.16043 Eigenvalues --- 0.16519 0.16793 0.17734 0.19433 0.20193 Eigenvalues --- 0.21258 0.22028 0.22409 0.22922 0.23255 Eigenvalues --- 0.23938 0.24039 0.24322 0.24789 0.24911 Eigenvalues --- 0.25015 0.25204 0.25632 0.26006 0.27189 Eigenvalues --- 0.27764 0.29337 0.30379 0.30878 0.31420 Eigenvalues --- 0.32084 0.32441 0.33659 0.34609 0.34801 Eigenvalues --- 0.34991 0.35123 0.35171 0.35236 0.35366 Eigenvalues --- 0.35421 0.35436 0.35516 0.35730 0.35793 Eigenvalues --- 0.35870 0.35989 0.36174 0.37125 0.40511 Eigenvalues --- 0.42108 0.42557 0.44046 0.45522 0.45827 Eigenvalues --- 0.46624 0.47513 0.48048 0.48494 0.49617 Eigenvalues --- 0.49996 0.50601 0.51989 0.52314 0.53582 Eigenvalues --- 0.54272 0.56852 0.57509 0.57962 0.62685 Eigenvalues --- 0.64634 0.66455 1.27980 Use linear search instead of GDIIS. RFO step: Lambda=-2.74597137D-02 EMin=-2.74597108D-02 I= 1 Eig= -2.75D-02 Dot1= 9.42D-08 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.42D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.06D-08. Quartic linear search produced a step of -0.42124. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04097969 RMS(Int)= 0.00038348 Iteration 2 RMS(Cart)= 0.00068232 RMS(Int)= 0.00002618 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00000 -0.00000 -0.00052 -0.00052 3.29173 R2 3.23926 0.00000 0.00000 0.00258 0.00258 3.24184 R3 2.53847 -0.00000 -0.00000 -0.00244 -0.00244 2.53603 R4 2.55197 0.00000 -0.00000 0.00487 0.00487 2.55684 R5 1.84821 0.00000 0.00000 0.00973 0.00973 1.85794 R6 2.59849 0.00000 0.00000 0.00422 0.00422 2.60270 R7 2.56071 -0.00000 -0.00000 -0.00437 -0.00437 2.55634 R8 2.50056 -0.00000 -0.00000 -0.00329 -0.00329 2.49726 R9 2.55984 0.00000 0.00000 0.00100 0.00100 2.56084 R10 2.49616 0.00000 0.00000 0.00185 0.00185 2.49800 R11 2.53248 0.00000 0.00000 0.00230 0.00230 2.53478 R12 2.74565 0.00000 0.00000 -0.00452 -0.00452 2.74114 R13 2.45984 -0.00000 -0.00000 -0.00350 -0.00350 2.45634 R14 2.60227 -0.00000 -0.00000 -0.00600 -0.00600 2.59627 R15 2.19203 -0.00000 -0.00000 -0.00262 -0.00262 2.18941 R16 2.04137 0.00000 0.00000 0.00178 0.00178 2.04314 R17 2.04005 0.00000 0.00000 0.00203 0.00203 2.04208 R18 2.86832 0.00000 -0.00000 -0.00073 -0.00073 2.86759 R19 2.05231 -0.00000 0.00000 0.00110 0.00111 2.05342 R20 2.06508 0.00000 0.00000 0.00685 0.00685 2.07194 R21 2.98240 0.00000 0.00000 -0.00507 -0.00510 2.97730 R22 2.77201 -0.00000 0.00000 0.00123 0.00131 2.77332 R23 2.78936 0.00000 0.00000 -0.00024 -0.00023 2.78913 R24 2.77222 0.00000 0.00000 0.00909 0.00910 2.78133 R25 2.99857 -0.00000 -0.00000 0.01746 0.01741 3.01598 R26 2.54563 -0.00000 0.00000 -0.00120 -0.00121 2.54442 R27 2.04478 0.00000 0.00000 0.00238 0.00238 2.04716 R28 2.73222 -0.00000 -0.00000 -0.00644 -0.00645 2.72577 R29 2.55878 -0.00000 -0.00000 -0.00158 -0.00159 2.55719 R30 2.05758 0.00000 0.00000 0.00143 0.00143 2.05901 R31 2.53090 -0.00000 -0.00000 -0.00158 -0.00158 2.52932 R32 2.79179 -0.00000 0.00000 -0.00938 -0.00938 2.78241 R33 2.05060 0.00000 0.00000 0.00280 0.00280 2.05340 R34 2.58421 -0.00000 0.00000 0.00017 0.00017 2.58438 R35 2.04109 0.00000 0.00000 0.00370 0.00370 2.04479 R36 2.78911 -0.00000 0.00000 -0.00176 -0.00176 2.78735 R37 2.64681 -0.00000 -0.00000 -0.00481 -0.00481 2.64200 R38 2.64577 -0.00000 -0.00000 -0.00673 -0.00673 2.63903 R39 2.61819 -0.00000 -0.00000 0.00323 0.00323 2.62142 R40 2.04893 0.00000 0.00000 0.00457 0.00457 2.05350 R41 2.64531 -0.00000 0.00000 -0.00508 -0.00508 2.64023 R42 2.04830 0.00000 0.00000 0.00255 0.00255 2.05085 R43 2.64408 -0.00000 -0.00000 -0.00329 -0.00329 2.64080 R44 2.71211 0.00000 0.00000 0.00727 0.00727 2.71938 R45 2.61920 0.00000 -0.00000 0.00388 0.00388 2.62308 R46 2.04854 0.00000 0.00000 0.00150 0.00150 2.05005 R47 2.04715 0.00000 0.00000 0.00314 0.00314 2.05029 A1 1.55426 -0.00000 0.00000 -0.00498 -0.00498 1.54929 A2 1.86632 0.00000 -0.00000 0.01536 0.01535 1.88167 A3 1.79427 0.00000 0.00000 -0.00241 -0.00241 1.79185 A4 1.79374 0.00000 0.00000 0.00022 0.00022 1.79396 A5 1.91046 -0.00000 -0.00000 -0.00521 -0.00521 1.90525 A6 2.09525 0.00000 0.00000 -0.00006 -0.00006 2.09519 A7 2.27719 -0.00000 -0.00000 0.00521 0.00521 2.28240 A8 1.94927 0.00000 0.00000 0.00303 0.00304 1.95230 A9 2.00023 -0.00000 -0.00000 0.00233 0.00232 2.00255 A10 2.15904 0.00000 0.00000 -0.00733 -0.00733 2.15171 A11 2.12391 0.00000 0.00000 0.00501 0.00501 2.12892 A12 1.92605 0.00000 -0.00000 0.00506 0.00506 1.93110 A13 2.21302 -0.00000 -0.00000 -0.00742 -0.00742 2.20560 A14 2.14412 0.00000 0.00000 0.00235 0.00235 2.14646 A15 1.92403 0.00000 -0.00000 0.00361 0.00362 1.92764 A16 1.89041 -0.00000 -0.00000 -0.00365 -0.00366 1.88675 A17 1.90544 -0.00000 0.00000 -0.00674 -0.00674 1.89870 A18 1.96291 0.00000 -0.00000 0.00232 0.00232 1.96524 A19 1.87510 -0.00000 0.00000 0.00208 0.00208 1.87718 A20 1.90534 0.00000 0.00000 0.00212 0.00210 1.90744 A21 1.97560 -0.00000 -0.00000 -0.01004 -0.01011 1.96548 A22 2.00370 -0.00000 -0.00000 -0.00019 -0.00019 2.00351 A23 2.00859 0.00000 0.00000 -0.00162 -0.00167 2.00692 A24 2.11375 0.00000 0.00000 0.01441 0.01448 2.12823 A25 2.11353 0.00000 0.00000 -0.00180 -0.00193 2.11160 A26 2.02314 -0.00000 -0.00000 -0.00871 -0.00874 2.01440 A27 2.16536 0.00000 -0.00000 0.01474 0.01475 2.18011 A28 1.95420 -0.00000 -0.00000 0.00178 0.00171 1.95591 A29 2.07611 -0.00000 0.00000 -0.00021 -0.00028 2.07583 A30 2.09336 0.00000 0.00000 -0.00776 -0.00766 2.08570 A31 2.09764 0.00000 -0.00000 -0.00075 -0.00074 2.09691 A32 2.08358 0.00000 0.00000 0.00213 0.00212 2.08570 A33 2.10185 -0.00000 -0.00000 -0.00133 -0.00134 2.10050 A34 2.10706 0.00000 0.00000 -0.00262 -0.00262 2.10444 A35 2.07534 -0.00000 -0.00000 0.00319 0.00318 2.07851 A36 2.08462 0.00000 0.00000 -0.00150 -0.00150 2.08312 A37 2.04536 0.00000 -0.00000 0.00848 0.00847 2.05384 A38 2.05969 0.00000 0.00000 0.00126 0.00127 2.06095 A39 2.16492 -0.00000 0.00000 -0.00933 -0.00933 2.15559 A40 2.11429 0.00000 0.00000 -0.00499 -0.00497 2.10932 A41 2.05770 0.00000 0.00000 0.00571 0.00569 2.06340 A42 2.10985 -0.00000 0.00000 -0.00527 -0.00529 2.10455 A43 2.11162 -0.00000 -0.00000 0.00029 0.00029 2.11191 A44 2.19298 -0.00000 -0.00000 0.00704 0.00701 2.19999 A45 2.02661 0.00000 0.00000 -0.00009 -0.00015 2.02646 A46 2.12818 -0.00000 0.00000 -0.00520 -0.00515 2.12304 A47 1.92587 0.00000 0.00000 -0.00327 -0.00328 1.92259 A48 1.94730 0.00000 -0.00000 0.00157 0.00149 1.94879 A49 1.99239 0.00000 0.00000 0.00230 0.00228 1.99467 A50 2.19504 -0.00000 -0.00000 0.00375 0.00373 2.19877 A51 2.09564 0.00000 0.00000 -0.00587 -0.00590 2.08974 A52 1.93171 0.00000 -0.00000 0.00395 0.00394 1.93566 A53 2.10227 0.00000 -0.00000 -0.00040 -0.00039 2.10187 A54 2.24914 -0.00000 0.00000 -0.00355 -0.00355 2.24559 A55 1.99711 -0.00000 -0.00000 -0.00427 -0.00427 1.99284 A56 2.07835 0.00000 -0.00000 -0.00101 -0.00101 2.07734 A57 2.20769 -0.00000 0.00000 0.00527 0.00528 2.21297 A58 2.11809 -0.00000 0.00000 0.00418 0.00418 2.12227 A59 2.08796 0.00000 -0.00000 -0.00160 -0.00160 2.08636 A60 2.07714 -0.00000 -0.00000 -0.00258 -0.00259 2.07455 A61 2.10744 0.00000 0.00000 0.00114 0.00114 2.10858 A62 2.10265 -0.00000 0.00000 -0.00386 -0.00386 2.09879 A63 2.07303 0.00000 -0.00000 0.00276 0.00275 2.07578 A64 2.08850 0.00000 0.00000 0.00418 0.00417 2.09267 A65 2.09892 0.00000 0.00000 0.00206 0.00206 2.10098 A66 2.09575 -0.00000 -0.00000 -0.00625 -0.00625 2.08950 A67 2.09725 -0.00000 -0.00000 -0.00785 -0.00785 2.08940 A68 2.09239 0.00000 0.00000 0.00361 0.00361 2.09600 A69 2.09354 0.00000 0.00000 0.00424 0.00424 2.09778 A70 2.08826 0.00000 0.00000 0.00528 0.00527 2.09354 A71 2.09558 -0.00000 -0.00000 -0.00638 -0.00638 2.08920 A72 2.09934 -0.00000 -0.00000 0.00111 0.00111 2.10045 A73 2.10774 -0.00000 -0.00000 -0.00019 -0.00020 2.10754 A74 2.08011 -0.00000 -0.00000 -0.00435 -0.00436 2.07575 A75 2.09533 0.00000 0.00000 0.00455 0.00454 2.09986 A76 3.14163 -0.00000 -0.00000 -0.01654 -0.01654 3.12509 A77 3.14138 0.00000 0.00000 0.01780 0.01780 3.15918 D1 0.00638 -0.00000 -0.00000 -0.00395 -0.00395 0.00243 D2 3.13184 -0.00000 -0.00000 0.00864 0.00869 3.14052 D3 -0.00739 0.00000 0.00000 0.00231 0.00231 -0.00508 D4 3.12311 0.00000 0.00000 0.00231 0.00232 3.12542 D5 -0.84884 -0.00000 -0.00002 0.00748 0.00747 -0.84136 D6 1.67853 0.00000 -0.00002 0.01873 0.01872 1.69726 D7 2.90047 -0.00000 -0.00002 0.02744 0.02739 2.92785 D8 -0.00791 0.00000 0.00000 0.00063 0.00063 -0.00727 D9 3.13457 -0.00000 0.00000 -0.00323 -0.00322 3.13135 D10 0.00694 0.00000 -0.00000 0.00375 0.00376 0.01071 D11 -3.13288 0.00000 0.00000 0.00926 0.00924 -3.12363 D12 -0.00080 0.00000 -0.00000 0.00665 0.00663 0.00583 D13 3.11765 0.00000 0.00001 0.00441 0.00441 3.12206 D14 0.00550 -0.00000 0.00000 -0.00452 -0.00453 0.00098 D15 -3.13695 -0.00000 0.00000 -0.00075 -0.00073 -3.13768 D16 -0.00411 -0.00000 0.00000 -0.00682 -0.00682 -0.01094 D17 3.13579 -0.00000 -0.00000 -0.01208 -0.01210 3.12370 D18 -3.11937 -0.00000 -0.00001 -0.00416 -0.00417 -3.12354 D19 0.02053 -0.00000 -0.00001 -0.00943 -0.00944 0.01109 D20 -0.84140 0.00000 0.00003 -0.00112 -0.00109 -0.84249 D21 -2.99581 0.00000 0.00003 -0.00390 -0.00386 -2.99967 D22 1.21450 0.00000 0.00003 -0.00051 -0.00049 1.21401 D23 2.27151 0.00000 0.00004 -0.00407 -0.00403 2.26747 D24 0.11710 0.00000 0.00004 -0.00685 -0.00681 0.11029 D25 -1.95578 0.00000 0.00004 -0.00346 -0.00343 -1.95921 D26 -0.00346 0.00000 0.00000 0.00439 0.00441 0.00095 D27 -3.12992 0.00000 0.00000 -0.00751 -0.00747 -3.13739 D28 -0.00249 -0.00000 0.00000 -0.00257 -0.00256 -0.00506 D29 -3.13477 -0.00000 -0.00000 -0.00267 -0.00267 -3.13744 D30 1.17821 0.00000 0.00001 0.01338 0.01335 1.19157 D31 -1.30601 0.00000 0.00001 0.00784 0.00784 -1.29817 D32 -2.61179 -0.00000 0.00001 -0.00812 -0.00807 -2.61986 D33 -2.99334 0.00000 0.00001 0.01283 0.01280 -2.98054 D34 0.80561 0.00000 0.00000 0.00730 0.00730 0.81291 D35 -0.50017 -0.00000 0.00001 -0.00866 -0.00862 -0.50878 D36 -0.89630 0.00000 0.00001 0.01823 0.01820 -0.87810 D37 2.90266 0.00000 0.00001 0.01269 0.01269 2.91535 D38 1.59688 -0.00000 0.00001 -0.00327 -0.00322 1.59366 D39 -0.03236 -0.00000 -0.00000 -0.00339 -0.00341 -0.03577 D40 -2.58344 -0.00000 0.00000 -0.01820 -0.01825 -2.60168 D41 2.44211 0.00000 -0.00000 -0.00106 -0.00106 2.44105 D42 -0.10896 0.00000 0.00000 -0.01587 -0.01590 -0.12486 D43 0.08145 0.00000 0.00000 -0.01538 -0.01541 0.06605 D44 2.67880 0.00000 -0.00000 0.00328 0.00327 2.68207 D45 -2.40039 0.00000 0.00000 0.00938 0.00937 -2.39102 D46 0.19696 0.00000 0.00000 0.02803 0.02805 0.22501 D47 -2.87261 -0.00000 0.00001 -0.00848 -0.00845 -2.88106 D48 0.28529 -0.00000 0.00001 -0.01167 -0.01165 0.27364 D49 -0.25156 0.00000 0.00000 0.00949 0.00948 -0.24208 D50 2.90634 0.00000 0.00000 0.00630 0.00628 2.91262 D51 2.31319 0.00000 0.00001 -0.00314 -0.00309 2.31010 D52 -0.81209 0.00000 0.00001 -0.00633 -0.00629 -0.81838 D53 0.01598 -0.00000 -0.00000 -0.00659 -0.00648 0.00950 D54 3.06220 -0.00000 -0.00001 0.00169 0.00183 3.06403 D55 -2.55518 -0.00000 0.00000 -0.01759 -0.01764 -2.57282 D56 0.49104 -0.00000 -0.00000 -0.00931 -0.00933 0.48171 D57 1.16963 0.00000 -0.00000 -0.00766 -0.00774 1.16189 D58 -2.06733 0.00000 -0.00000 0.00062 0.00057 -2.06676 D59 -0.23756 -0.00000 -0.00000 -0.01902 -0.01903 -0.25659 D60 -2.57425 -0.00000 -0.00000 -0.01177 -0.01180 -2.58605 D61 2.28078 -0.00000 0.00000 -0.02924 -0.02920 2.25158 D62 -0.05591 -0.00000 0.00000 -0.02199 -0.02197 -0.07788 D63 3.12857 0.00000 -0.00000 0.00080 0.00080 3.12937 D64 -0.20734 -0.00000 -0.00000 -0.00439 -0.00437 -0.21171 D65 -0.02950 -0.00000 -0.00000 0.00406 0.00406 -0.02544 D66 2.91777 -0.00000 -0.00000 -0.00112 -0.00110 2.91666 D67 -2.85083 -0.00000 -0.00000 -0.00412 -0.00412 -2.85495 D68 0.45756 -0.00000 -0.00000 -0.00575 -0.00576 0.45180 D69 0.48154 0.00000 -0.00000 0.00161 0.00161 0.48315 D70 -2.49325 0.00000 -0.00000 -0.00002 -0.00004 -2.49329 D71 -0.24881 0.00000 0.00000 -0.00074 -0.00076 -0.24957 D72 2.71496 0.00000 0.00000 0.00225 0.00222 2.71718 D73 2.79693 0.00000 -0.00000 0.01413 0.01411 2.81104 D74 -0.24643 -0.00000 -0.00000 0.00499 0.00499 -0.24144 D75 -0.04919 -0.00000 0.00000 -0.01552 -0.01548 -0.06467 D76 3.07539 0.00000 0.00000 -0.00217 -0.00213 3.07325 D77 1.28783 -0.00000 0.00000 -0.02362 -0.02364 1.26419 D78 -1.87078 -0.00000 0.00000 -0.01027 -0.01029 -1.88107 D79 -2.66727 -0.00000 0.00001 -0.03293 -0.03293 -2.70020 D80 0.45731 0.00000 0.00001 -0.01958 -0.01959 0.43772 D81 0.00725 -0.00000 -0.00000 -0.00041 -0.00042 0.00683 D82 3.13872 -0.00000 0.00000 -0.00034 -0.00035 3.13837 D83 -3.12206 -0.00000 -0.00000 -0.00045 -0.00046 -3.12252 D84 0.00940 0.00000 -0.00000 -0.00038 -0.00038 0.00902 D85 -2.95243 -0.00000 -0.00002 -0.01699 -0.01701 -2.96944 D86 0.18979 -0.00000 -0.00002 -0.01865 -0.01867 0.17112 D87 0.19971 -0.00000 -0.00003 -0.01704 -0.01707 0.18264 D88 -2.94125 -0.00000 -0.00002 -0.01871 -0.01873 -2.95999 D89 -3.13196 0.00000 -0.00000 0.00291 0.00290 -3.12906 D90 0.02183 -0.00000 -0.00000 -0.00140 -0.00140 0.02043 D91 0.00902 0.00000 -0.00000 0.00456 0.00455 0.01356 D92 -3.12039 0.00000 -0.00000 0.00025 0.00025 -3.12014 D93 3.13395 0.00000 0.00000 0.00448 0.00446 3.13841 D94 -0.00642 -0.00000 -0.00000 -0.00451 -0.00450 -0.01092 D95 -0.00703 0.00000 0.00000 0.00286 0.00284 -0.00419 D96 3.13578 -0.00000 0.00000 -0.00613 -0.00612 3.12967 D97 -0.00483 -0.00000 0.00000 -0.00740 -0.00742 -0.01225 D98 -3.14023 -0.00000 -0.00000 -0.00491 -0.00492 3.13804 D99 3.12477 -0.00000 0.00000 -0.00322 -0.00322 3.12155 D100 -0.01062 -0.00000 0.00000 -0.00073 -0.00072 -0.01134 D101 -0.00144 0.00000 -0.00000 0.00290 0.00289 0.00146 D102 -3.13986 0.00000 -0.00000 0.00401 0.00401 -3.13585 D103 3.13397 -0.00000 0.00000 0.00044 0.00044 3.13441 D104 -0.00446 0.00000 0.00000 0.00155 0.00156 -0.00290 D105 0.00339 0.00000 0.00000 0.00440 0.00440 0.00779 D106 -3.14000 0.00000 0.00000 0.00360 0.00360 -3.13640 D107 -3.14137 0.00000 0.00000 0.00329 0.00328 -3.13809 D108 -0.00158 0.00000 0.00000 0.00249 0.00249 0.00090 D109 0.00090 -0.00000 -0.00000 -0.00729 -0.00730 -0.00640 D110 3.14126 0.00000 0.00000 0.00177 0.00178 -3.14015 D111 -3.13889 -0.00000 -0.00000 -0.00648 -0.00649 3.13781 D112 0.00147 0.00000 -0.00000 0.00258 0.00259 0.00406 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.204616 0.000006 NO RMS Displacement 0.041026 0.000004 NO Predicted change in Energy=-2.144925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.687213 5.239687 7.294088 2 9 0 -1.086817 7.953894 3.867863 3 9 0 3.903078 9.765754 4.123737 4 8 0 3.115246 5.629601 4.837032 5 1 0 3.298425 5.400049 3.898741 6 7 0 5.249153 7.514621 0.941601 7 7 0 4.363505 6.070964 2.426659 8 7 0 4.971604 7.095159 3.072906 9 7 0 2.065071 7.490089 8.468508 10 7 0 -0.479759 9.425765 15.388298 11 6 0 4.558282 6.371173 1.154134 12 6 0 5.483315 7.944111 2.169222 13 6 0 4.958966 7.149016 4.522399 14 6 0 3.554847 6.917489 5.049226 15 6 0 2.435570 8.022053 4.952209 16 6 0 1.088675 7.530074 4.602576 17 6 0 0.136565 8.393410 4.201248 18 6 0 0.352176 9.810161 4.365208 19 6 0 1.629847 10.255938 4.362546 20 6 0 2.654044 9.405054 4.498543 21 6 0 3.111211 7.524212 6.309724 22 6 0 2.327746 6.858067 7.363460 23 6 0 1.032437 5.471315 8.862712 24 6 0 1.332044 6.718439 9.337298 25 6 0 0.940935 7.284702 10.641908 26 6 0 0.375975 6.491475 11.645032 27 6 0 0.000477 7.043972 12.860788 28 6 0 0.199774 8.406351 13.097913 29 6 0 0.775516 9.205075 12.106235 30 6 0 1.137769 8.645035 10.888910 31 6 0 -0.181722 8.982379 14.360241 32 1 0 4.186906 5.745028 0.354768 33 1 0 6.004215 8.850586 2.442559 34 1 0 0.869559 6.472220 4.683192 35 1 0 -0.500734 10.430519 4.638863 36 1 0 3.750872 8.302479 6.716979 37 1 0 0.459746 4.686385 9.338900 38 1 0 0.231118 5.426557 11.484380 39 1 0 -0.440478 6.422257 13.633332 40 1 0 0.934624 10.261919 12.292346 41 1 0 1.586429 9.259413 10.115347 42 1 0 5.366741 8.108684 4.828181 43 1 0 5.594832 6.344867 4.911188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.176985 0.000000 3 F 5.953694 5.314825 0.000000 4 O 2.868525 4.898873 4.270508 0.000000 5 H 3.761662 5.074783 4.413118 0.983177 0.000000 6 N 7.629995 6.992888 4.123774 4.825064 4.125704 7 N 5.616531 5.943779 4.091888 2.750063 1.936891 8 N 5.661128 6.170401 3.062364 2.950604 2.520898 9 N 2.566388 5.596021 5.237744 4.213301 5.174186 10 N 9.366710 11.629933 12.091948 11.775574 12.747195 11 C 6.871850 6.460378 4.557523 4.024428 3.172253 12 C 6.927377 6.786171 3.104136 4.252284 3.773226 13 C 4.693843 6.134145 2.849763 2.409756 2.491031 14 C 3.367859 4.900490 3.015031 1.377291 1.921456 15 C 3.712949 3.686144 2.424963 2.489790 2.954525 16 C 3.584460 2.334993 3.626075 2.788146 3.148870 17 C 4.681467 1.342007 4.009483 4.112834 4.364525 18 C 5.590160 2.400788 3.559380 5.033314 5.324195 19 C 5.810335 3.595050 2.337710 4.882063 5.155475 20 C 5.108827 4.061732 1.353023 3.818551 4.100616 21 C 2.866321 4.875525 3.229567 2.399665 3.218689 22 C 1.741909 5.007921 4.629484 2.917555 3.882307 23 C 1.715507 5.966820 7.010040 4.535333 5.457177 24 C 2.547069 6.106713 6.563350 4.961630 5.931501 25 C 3.993360 7.102625 7.577365 6.415885 7.387827 26 C 4.713495 8.047533 8.929235 7.388863 8.350865 27 C 6.090047 9.104002 9.948591 8.722551 9.690058 28 C 6.776771 9.330266 9.802973 9.189803 10.161902 29 C 6.301766 8.538414 8.591640 8.432062 9.391818 30 C 4.982071 7.397402 7.393951 7.044749 8.003801 31 C 8.211649 10.581444 11.049221 10.620858 11.592562 32 H 7.393104 6.710669 5.518326 4.610039 3.669898 33 H 7.430506 7.288229 2.842300 4.945137 4.620386 34 H 3.000746 2.586025 4.512494 2.403494 2.768448 35 H 6.227524 2.659249 4.483394 6.013601 6.347205 36 H 3.737972 5.625141 2.981484 3.329040 4.070783 37 H 2.448280 6.557493 8.053226 5.311135 6.177600 38 H 4.440010 8.132387 9.300054 7.248908 8.182359 39 H 6.790549 9.905961 10.976241 9.520839 10.477909 40 H 7.125433 8.965775 8.705405 9.044070 9.983884 41 H 4.912011 6.919658 6.443806 6.585851 7.514773 42 H 5.277383 6.526453 2.320438 3.348905 3.532492 43 H 4.708410 6.951398 3.896740 2.581754 2.681645 6 7 8 9 10 6 N 0.000000 7 N 2.252535 0.000000 8 N 2.189851 1.355137 0.000000 9 N 8.172718 6.618206 6.141370 0.000000 10 N 15.658224 14.237837 13.668137 7.622762 0.000000 11 C 1.352755 1.321886 2.092051 7.808210 15.405318 12 C 1.321495 2.197483 1.341348 7.181332 14.577295 13 C 3.611093 2.430822 1.450548 4.905378 12.362487 14 C 4.483283 2.872001 2.438157 3.773432 11.378309 15 C 4.925314 3.728550 3.289739 3.575557 10.926184 16 C 5.541891 4.193820 4.195972 3.987528 11.062795 17 C 6.126673 5.139060 5.131882 4.769134 11.251476 18 C 6.400857 5.816384 5.511841 5.015358 11.061120 19 C 5.684810 5.360462 4.777137 4.969735 11.256413 20 C 4.791677 4.281486 3.569194 4.446864 11.331721 21 C 5.778203 4.331093 3.757943 2.399150 9.946431 22 C 7.085616 5.397763 5.045300 1.299839 8.881058 23 C 9.203249 7.271751 7.188584 2.301559 7.778669 24 C 9.298676 7.574028 7.254717 1.373888 6.872180 25 C 10.616476 8.982064 8.577413 2.455511 5.397290 26 C 11.805004 10.052643 9.745028 3.733708 4.832637 27 C 13.032158 11.351379 10.978039 4.873776 3.505977 28 C 13.193459 11.690439 11.179909 5.074472 2.597467 29 C 12.145786 10.788443 10.181352 4.223409 3.520846 30 C 10.822674 9.414930 8.842529 2.837629 4.844629 31 C 14.550210 13.097550 12.550788 6.479778 1.158585 32 H 2.145739 2.104793 3.134785 8.566224 16.165785 33 H 2.146578 3.227767 2.131935 7.326655 14.490166 34 H 5.853798 4.178589 4.450601 4.098040 11.186751 35 H 7.431918 6.896404 6.597221 5.467693 10.796311 36 H 6.018352 4.874611 4.028285 2.563154 9.713484 37 H 10.072337 8.058255 8.088370 3.345953 7.742068 38 H 11.861319 9.976683 9.798436 4.088647 5.633790 39 H 13.951531 12.197999 11.885538 5.838959 3.478866 40 H 12.449989 11.254027 10.551002 4.856202 3.504933 41 H 10.030826 8.774639 8.107982 2.464079 5.665759 42 H 3.933477 3.305464 2.065032 4.953349 12.142172 43 H 4.152763 2.786409 2.081016 5.140552 12.496497 11 12 13 14 15 11 C 0.000000 12 C 2.088115 0.000000 13 C 3.480057 2.538614 0.000000 14 C 4.059198 3.614881 1.517466 0.000000 15 C 4.653675 4.127935 2.704526 1.575517 0.000000 16 C 5.027224 5.040387 3.889831 2.580070 1.475944 17 C 5.738112 5.737485 4.990712 3.818646 2.446890 18 C 6.311019 5.884988 5.322491 4.369500 2.807566 19 C 5.827610 5.000443 4.556484 3.914383 2.446862 20 C 4.900575 3.945234 3.225359 2.702347 1.471814 21 C 5.477556 4.790298 2.597980 1.467576 1.595989 22 C 6.615745 6.173914 3.883246 2.620112 2.679668 23 C 8.524288 8.409984 6.088565 4.795481 4.875148 24 C 8.803032 8.373568 6.043444 4.834049 4.705972 25 C 10.194979 9.636101 7.321979 6.184292 5.928768 26 C 11.294472 10.862138 8.495179 7.334260 7.167878 27 C 12.580620 12.049122 9.701875 8.583125 8.332583 28 C 12.876040 12.147665 9.887884 8.846162 8.455706 29 C 11.928488 11.067865 8.901865 7.922064 7.438777 30 C 10.565805 9.767703 7.574436 6.551991 6.108749 31 C 14.271906 13.483011 11.250379 10.243081 9.812415 32 H 1.081186 3.131914 4.465020 4.879764 5.421115 33 H 3.146148 1.080622 2.883334 4.065831 4.440725 34 H 5.105991 5.456488 4.148152 2.746456 2.219627 35 H 7.363102 6.934709 6.371039 5.381218 3.810613 36 H 5.943661 4.879742 2.757925 2.176700 2.218799 37 H 9.307358 9.340948 7.036065 5.740973 5.854367 38 H 11.239690 10.986166 8.590029 7.394678 7.366510 39 H 13.443236 12.993582 10.615615 9.481284 9.284013 40 H 12.342146 11.337569 9.287496 8.397236 7.819683 41 H 9.873053 8.947438 6.863589 5.918180 5.376810 42 H 4.143811 2.666596 1.086621 2.179626 2.935073 43 H 3.897509 3.176223 1.096421 2.123321 3.577090 16 17 18 19 20 16 C 0.000000 17 C 1.346450 0.000000 18 C 2.407814 1.442413 0.000000 19 C 2.789411 2.392681 1.353206 0.000000 20 C 2.444740 2.729379 2.341043 1.338461 0.000000 21 C 2.646703 3.748292 4.076637 3.667188 2.650838 22 C 3.099898 4.142239 4.648360 4.586728 3.847254 23 C 4.731850 5.574089 6.286165 6.595529 6.095069 24 C 4.809945 5.532965 5.936376 6.111525 5.690266 25 C 6.046120 6.584706 6.791284 6.980919 6.720979 26 C 7.154217 7.686651 8.000630 8.293249 8.046791 27 C 8.343772 8.765109 8.941497 9.229934 9.085332 28 C 8.586545 8.896900 8.846132 9.042827 8.998334 29 C 7.694712 7.972195 7.776171 7.861228 7.838739 30 C 6.384633 6.766872 6.673332 6.740221 6.611619 31 C 9.946613 10.181028 10.043453 10.240001 10.270019 32 H 5.552413 6.181795 6.878523 6.553559 5.737275 33 H 5.529191 6.142582 6.046727 4.979604 3.969654 34 H 1.083313 2.111995 3.392735 3.872645 3.438023 35 H 3.307585 2.178869 1.089581 2.155506 3.320224 36 H 3.486345 4.404587 4.399438 3.722647 2.709273 37 H 5.560115 6.343654 7.141586 7.559970 7.107027 38 H 7.247028 7.864807 8.361414 8.717792 8.396483 39 H 9.226057 9.653116 9.899713 10.243575 10.095420 40 H 8.162063 8.342308 7.961334 7.960220 8.027078 41 H 5.799053 6.150499 5.906843 5.838635 5.719221 42 H 4.322908 5.275306 5.315565 4.334961 3.024560 43 H 4.669626 5.873093 6.308074 5.596301 4.264183 21 22 23 24 25 21 C 0.000000 22 C 1.472388 0.000000 23 C 3.879875 2.418400 0.000000 24 C 3.602903 2.215165 1.367594 0.000000 25 C 4.851318 3.585176 2.542103 1.475001 0.000000 26 C 6.083878 4.719710 3.035288 2.508230 1.398087 27 C 7.267994 5.972550 4.418462 3.780744 2.421950 28 C 7.438693 6.309469 5.219645 4.274730 2.799889 29 C 6.471500 5.514688 4.952516 3.762990 2.420629 30 C 5.110740 4.127723 3.766839 2.481334 1.396516 31 C 8.819324 7.730787 6.635102 5.713744 4.238922 32 H 6.307465 7.336013 9.078033 9.475421 10.896429 33 H 5.008363 6.457695 8.795249 8.597247 9.763100 34 H 2.962651 3.075553 4.300782 4.683505 6.014277 35 H 4.927934 5.309062 6.692175 6.262100 6.929006 36 H 1.086611 2.128274 4.473203 3.902048 4.933222 37 H 4.925387 3.479654 1.082057 2.211368 2.946290 38 H 6.282688 4.840150 2.741763 2.736962 2.160163 39 H 8.213649 6.867626 5.082577 4.656766 3.405985 40 H 6.929960 6.149872 5.892525 4.631038 3.404087 41 H 4.451814 3.726781 4.028112 2.669573 2.143224 42 H 2.761159 4.150563 6.482233 6.208357 7.352968 43 H 3.084661 4.117143 6.098613 6.156409 7.441989 26 27 28 29 30 26 C 0.000000 27 C 1.387196 0.000000 28 C 2.410116 1.397149 0.000000 29 C 2.781361 2.416693 1.397450 0.000000 30 C 2.406215 2.783009 2.411742 1.388075 0.000000 31 C 3.726659 2.457434 1.439034 2.458951 3.728940 32 H 11.939449 13.251942 13.614977 12.716386 11.343519 33 H 11.042101 12.159285 12.141889 10.993252 9.750148 34 H 6.979342 8.243500 8.660082 7.910684 6.580578 35 H 8.085239 8.906175 8.726024 7.674123 6.703412 36 H 6.241423 7.307235 7.303246 6.221856 4.934638 37 H 2.929780 4.262961 5.294895 5.308146 4.305015 38 H 1.086666 2.136287 3.388752 3.867851 3.396352 39 H 2.150517 1.085263 2.152492 3.399227 3.868263 40 H 3.866181 3.398668 2.152227 1.084838 2.150631 41 H 3.386239 3.867928 3.397974 2.150388 1.084968 42 H 8.601894 9.718703 9.755749 8.674762 7.409745 43 H 8.520717 9.745856 10.018925 9.120050 7.803163 31 32 33 34 35 31 C 0.000000 32 H 15.023935 0.000000 33 H 13.428117 4.160044 0.000000 34 H 10.052431 5.501713 6.086194 0.000000 35 H 9.833822 7.891847 7.045161 4.189009 0.000000 36 H 8.622471 6.870838 4.862987 3.973425 5.188763 37 H 6.639346 9.784021 9.779633 5.003276 7.483845 38 H 4.591828 11.816004 11.260868 6.910658 8.510955 39 H 2.673870 14.078053 13.140177 9.045646 9.847348 40 H 2.675750 13.171386 11.167404 8.500900 7.788740 41 H 4.606759 10.694965 8.863162 6.147411 5.976588 42 H 11.063858 5.195219 2.578368 4.787869 6.313004 43 H 11.384624 4.806560 3.541235 4.732485 7.343203 36 37 38 39 40 36 H 0.000000 37 H 5.548163 0.000000 38 H 6.586935 2.281055 0.000000 39 H 8.302926 4.718665 2.461799 0.000000 40 H 6.546401 6.327317 4.952622 4.293269 0.000000 41 H 4.141188 4.773349 4.289744 4.953183 2.483786 42 H 2.493221 7.492484 8.824592 10.681691 8.943928 43 H 3.239340 6.980280 8.533440 10.606921 9.567776 41 42 43 41 H 0.000000 42 H 6.600687 0.000000 43 H 7.186456 1.780440 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3234197 0.0643529 0.0622074 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.6383331532 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.6042236253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.88D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.021379 -0.015401 0.011468 Rot= 0.999999 0.000288 -0.000387 -0.001275 Ang= 0.16 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= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 790. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2108 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 790. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1239 330. Error on total polarization charges = 0.00999 SCF Done: E(RwB97XD) = -1754.31435602 A.U. after 13 cycles NFock= 13 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 0.000102333 0.000588491 0.001580085 2 9 -0.001049612 0.000079748 -0.000495175 3 9 -0.000823988 -0.003422696 0.000648173 4 8 -0.000188886 -0.001481041 -0.002858379 5 1 -0.000585223 0.003427642 0.004536249 6 7 -0.000068364 0.000583217 0.000048028 7 7 0.000783851 -0.000907338 -0.000808140 8 7 -0.001416949 0.000582420 -0.004395795 9 7 0.001116467 0.002262533 0.000771502 10 7 -0.001196325 0.001893199 0.002311477 11 6 -0.001872226 -0.002464097 -0.000512742 12 6 0.001682066 0.003129129 0.002840192 13 6 0.001636105 0.000883885 0.000557065 14 6 0.001715399 -0.002934336 -0.000176949 15 6 0.001545788 0.002133591 0.000332202 16 6 0.000706638 -0.000659904 0.000199252 17 6 0.000255361 -0.001054412 0.000289973 18 6 -0.002464090 0.002706145 0.000174135 19 6 0.000519041 0.000473397 0.000003278 20 6 0.002874023 -0.002547310 0.000007828 21 6 0.000002977 0.001673487 -0.003936715 22 6 -0.000323239 -0.000705438 -0.000899203 23 6 -0.001825747 -0.002141529 0.001382349 24 6 -0.000590559 -0.002016190 -0.000428918 25 6 0.000018446 -0.001022995 -0.000566503 26 6 -0.001725307 -0.002659813 0.001761233 27 6 -0.000903949 -0.003756543 0.001024476 28 6 -0.000386977 0.001891696 0.000419835 29 6 0.000859578 0.002778095 -0.001496571 30 6 0.001060797 0.003712044 0.001321039 31 6 0.002288454 -0.003715251 -0.004408607 32 1 -0.000060615 -0.000251590 0.001068958 33 1 -0.000027342 -0.000854924 0.000525565 34 1 0.000437152 0.000999790 -0.000054971 35 1 -0.000153221 -0.000671839 -0.000092742 36 1 -0.000581974 -0.000754640 -0.000608703 37 1 0.000741768 0.000816512 -0.000726237 38 1 -0.000070974 0.001564235 0.000801491 39 1 0.000416405 -0.000146182 -0.001029539 40 1 0.000097670 -0.000331503 -0.000737223 41 1 -0.000736443 0.000008935 0.001207847 42 1 -0.000180871 0.000184906 0.000309176 43 1 -0.001627438 0.002126474 0.000111701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004536249 RMS 0.001625834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005238766 RMS 0.001254506 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 -- RFO/linear search Update second derivatives 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 75 78 57 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00223 0.00335 0.00669 0.01018 Eigenvalues --- 0.01170 0.01488 0.01561 0.01614 0.01796 Eigenvalues --- 0.01830 0.01901 0.02013 0.02080 0.02096 Eigenvalues --- 0.02105 0.02147 0.02152 0.02161 0.02197 Eigenvalues --- 0.02208 0.02212 0.02234 0.02264 0.02372 Eigenvalues --- 0.02460 0.02483 0.02543 0.02594 0.02660 Eigenvalues --- 0.02771 0.03560 0.04504 0.05239 0.05523 Eigenvalues --- 0.05645 0.05879 0.06610 0.07027 0.07476 Eigenvalues --- 0.07690 0.08321 0.09167 0.10489 0.12378 Eigenvalues --- 0.13003 0.14354 0.15616 0.15860 0.15962 Eigenvalues --- 0.15984 0.15997 0.16003 0.16027 0.16083 Eigenvalues --- 0.16762 0.17490 0.18050 0.19140 0.21025 Eigenvalues --- 0.21719 0.22139 0.22761 0.22899 0.23788 Eigenvalues --- 0.24071 0.24228 0.24277 0.24926 0.24942 Eigenvalues --- 0.25018 0.25362 0.25958 0.26010 0.27448 Eigenvalues --- 0.28981 0.29269 0.30214 0.31479 0.31911 Eigenvalues --- 0.32137 0.33238 0.34225 0.34742 0.34972 Eigenvalues --- 0.35009 0.35159 0.35233 0.35367 0.35397 Eigenvalues --- 0.35425 0.35493 0.35653 0.35763 0.35816 Eigenvalues --- 0.35973 0.36035 0.36548 0.40442 0.41179 Eigenvalues --- 0.42061 0.42458 0.42736 0.45812 0.46041 Eigenvalues --- 0.46653 0.47388 0.48002 0.48911 0.49794 Eigenvalues --- 0.50056 0.50597 0.51847 0.52498 0.53672 Eigenvalues --- 0.54464 0.56930 0.57923 0.58002 0.63577 Eigenvalues --- 0.65080 0.67796 1.28234 RFO step: Lambda=-1.21725703D-03 EMin= 1.34075007D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.02883666 RMS(Int)= 0.00018154 Iteration 2 RMS(Cart)= 0.00033532 RMS(Int)= 0.00001597 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29173 0.00041 0.00000 0.00045 0.00045 3.29219 R2 3.24184 -0.00067 0.00000 -0.00213 -0.00213 3.23971 R3 2.53603 0.00105 0.00000 0.00193 0.00193 2.53796 R4 2.55684 -0.00185 0.00000 -0.00392 -0.00392 2.55292 R5 1.85794 -0.00524 0.00000 -0.00795 -0.00795 1.84999 R6 2.60270 -0.00183 0.00000 -0.00326 -0.00326 2.59944 R7 2.55634 0.00256 0.00000 0.00358 0.00358 2.55991 R8 2.49726 0.00157 0.00000 0.00267 0.00267 2.49993 R9 2.56084 0.00057 0.00000 -0.00079 -0.00079 2.56005 R10 2.49800 -0.00151 0.00000 -0.00151 -0.00151 2.49649 R11 2.53478 -0.00134 0.00000 -0.00186 -0.00186 2.53292 R12 2.74114 0.00123 0.00000 0.00363 0.00363 2.74477 R13 2.45634 0.00214 0.00000 0.00286 0.00286 2.45920 R14 2.59627 0.00306 0.00000 0.00489 0.00489 2.60116 R15 2.18941 0.00308 0.00000 0.00214 0.00214 2.19155 R16 2.04314 -0.00062 0.00000 -0.00145 -0.00145 2.04170 R17 2.04208 -0.00060 0.00000 -0.00165 -0.00165 2.04043 R18 2.86759 -0.00051 0.00000 0.00058 0.00058 2.86817 R19 2.05342 0.00018 0.00000 -0.00088 -0.00088 2.05253 R20 2.07194 -0.00246 0.00000 -0.00559 -0.00559 2.06634 R21 2.97730 -0.00264 0.00000 0.00359 0.00358 2.98087 R22 2.77332 -0.00094 0.00000 -0.00108 -0.00103 2.77229 R23 2.78913 -0.00034 0.00000 0.00014 0.00015 2.78928 R24 2.78133 -0.00513 0.00000 -0.00743 -0.00743 2.77390 R25 3.01598 -0.00060 0.00000 -0.01361 -0.01364 3.00235 R26 2.54442 0.00141 0.00000 0.00101 0.00100 2.54543 R27 2.04716 -0.00107 0.00000 -0.00194 -0.00194 2.04522 R28 2.72577 0.00169 0.00000 0.00527 0.00526 2.73103 R29 2.55719 0.00205 0.00000 0.00133 0.00133 2.55852 R30 2.05901 -0.00029 0.00000 -0.00115 -0.00115 2.05786 R31 2.52932 0.00178 0.00000 0.00127 0.00127 2.53060 R32 2.78241 0.00264 0.00000 0.00749 0.00749 2.78990 R33 2.05340 -0.00111 0.00000 -0.00229 -0.00229 2.05111 R34 2.58438 0.00000 0.00000 -0.00012 -0.00012 2.58426 R35 2.04479 -0.00130 0.00000 -0.00302 -0.00302 2.04178 R36 2.78735 0.00070 0.00000 0.00147 0.00147 2.78882 R37 2.64200 0.00242 0.00000 0.00394 0.00394 2.64595 R38 2.63903 0.00355 0.00000 0.00550 0.00550 2.64454 R39 2.62142 -0.00204 0.00000 -0.00265 -0.00265 2.61877 R40 2.05350 -0.00164 0.00000 -0.00373 -0.00373 2.04977 R41 2.64023 0.00258 0.00000 0.00415 0.00415 2.64438 R42 2.05085 -0.00082 0.00000 -0.00207 -0.00207 2.04878 R43 2.64080 0.00166 0.00000 0.00267 0.00267 2.64347 R44 2.71938 -0.00286 0.00000 -0.00591 -0.00591 2.71347 R45 2.62308 -0.00226 0.00000 -0.00316 -0.00316 2.61992 R46 2.05005 -0.00043 0.00000 -0.00122 -0.00122 2.04882 R47 2.05029 -0.00116 0.00000 -0.00257 -0.00257 2.04772 A1 1.54929 0.00202 0.00000 0.00406 0.00407 1.55335 A2 1.88167 -0.00413 0.00000 -0.01247 -0.01247 1.86920 A3 1.79185 0.00089 0.00000 0.00195 0.00194 1.79380 A4 1.79396 -0.00000 0.00000 -0.00017 -0.00018 1.79378 A5 1.90525 0.00201 0.00000 0.00423 0.00422 1.90947 A6 2.09519 -0.00046 0.00000 -0.00007 -0.00007 2.09512 A7 2.28240 -0.00155 0.00000 -0.00411 -0.00411 2.27829 A8 1.95230 -0.00074 0.00000 -0.00239 -0.00239 1.94992 A9 2.00255 -0.00094 0.00000 -0.00187 -0.00187 2.00068 A10 2.15171 0.00139 0.00000 0.00592 0.00592 2.15763 A11 2.12892 -0.00045 0.00000 -0.00405 -0.00405 2.12487 A12 1.93110 -0.00195 0.00000 -0.00408 -0.00409 1.92701 A13 2.20560 0.00168 0.00000 0.00604 0.00604 2.21164 A14 2.14646 0.00027 0.00000 -0.00193 -0.00193 2.14453 A15 1.92764 -0.00131 0.00000 -0.00303 -0.00303 1.92461 A16 1.88675 0.00059 0.00000 0.00309 0.00308 1.88983 A17 1.89870 0.00105 0.00000 0.00537 0.00537 1.90407 A18 1.96524 -0.00014 0.00000 -0.00180 -0.00180 1.96344 A19 1.87718 0.00011 0.00000 -0.00174 -0.00174 1.87545 A20 1.90744 -0.00025 0.00000 -0.00165 -0.00167 1.90577 A21 1.96548 0.00209 0.00000 0.00813 0.00808 1.97356 A22 2.00351 0.00073 0.00000 0.00008 0.00007 2.00358 A23 2.00692 -0.00076 0.00000 0.00104 0.00101 2.00792 A24 2.12823 -0.00313 0.00000 -0.01148 -0.01144 2.11679 A25 2.11160 -0.00048 0.00000 0.00178 0.00170 2.11330 A26 2.01440 0.00193 0.00000 0.00732 0.00730 2.02170 A27 2.18011 -0.00296 0.00000 -0.01179 -0.01178 2.16832 A28 1.95591 0.00071 0.00000 -0.00132 -0.00136 1.95454 A29 2.07583 0.00021 0.00000 0.00053 0.00049 2.07632 A30 2.08570 -0.00051 0.00000 0.00546 0.00552 2.09122 A31 2.09691 -0.00012 0.00000 0.00059 0.00060 2.09751 A32 2.08570 -0.00017 0.00000 -0.00171 -0.00171 2.08399 A33 2.10050 0.00029 0.00000 0.00109 0.00109 2.10159 A34 2.10444 0.00061 0.00000 0.00212 0.00212 2.10656 A35 2.07851 -0.00056 0.00000 -0.00255 -0.00255 2.07596 A36 2.08312 0.00001 0.00000 0.00116 0.00116 2.08428 A37 2.05384 -0.00147 0.00000 -0.00684 -0.00685 2.04699 A38 2.06095 0.00010 0.00000 -0.00102 -0.00102 2.05993 A39 2.15559 0.00134 0.00000 0.00754 0.00754 2.16313 A40 2.10932 -0.00037 0.00000 0.00393 0.00394 2.11326 A41 2.06340 -0.00445 0.00000 -0.00474 -0.00475 2.05865 A42 2.10455 0.00325 0.00000 0.00442 0.00441 2.10897 A43 2.11191 0.00117 0.00000 -0.00018 -0.00018 2.11173 A44 2.19999 0.00174 0.00000 -0.00536 -0.00538 2.19461 A45 2.02646 -0.00193 0.00000 0.00013 0.00009 2.02656 A46 2.12304 0.00201 0.00000 0.00453 0.00457 2.12760 A47 1.92259 -0.00168 0.00000 0.00228 0.00227 1.92486 A48 1.94879 0.00015 0.00000 -0.00122 -0.00127 1.94751 A49 1.99467 -0.00126 0.00000 -0.00192 -0.00192 1.99275 A50 2.19877 -0.00056 0.00000 -0.00288 -0.00289 2.19587 A51 2.08974 0.00182 0.00000 0.00477 0.00475 2.09449 A52 1.93566 -0.00105 0.00000 -0.00317 -0.00317 1.93248 A53 2.10187 0.00032 0.00000 0.00021 0.00021 2.10208 A54 2.24559 0.00074 0.00000 0.00297 0.00297 2.24856 A55 1.99284 0.00104 0.00000 0.00341 0.00341 1.99624 A56 2.07734 0.00031 0.00000 0.00077 0.00077 2.07811 A57 2.21297 -0.00134 0.00000 -0.00418 -0.00417 2.20879 A58 2.12227 -0.00107 0.00000 -0.00334 -0.00334 2.11893 A59 2.08636 0.00035 0.00000 0.00130 0.00130 2.08766 A60 2.07455 0.00071 0.00000 0.00204 0.00204 2.07659 A61 2.10858 -0.00040 0.00000 -0.00088 -0.00088 2.10770 A62 2.09879 0.00085 0.00000 0.00321 0.00321 2.10200 A63 2.07578 -0.00045 0.00000 -0.00235 -0.00235 2.07343 A64 2.09267 -0.00106 0.00000 -0.00338 -0.00338 2.08929 A65 2.10098 -0.00025 0.00000 -0.00170 -0.00169 2.09929 A66 2.08950 0.00132 0.00000 0.00509 0.00509 2.09459 A67 2.08940 0.00216 0.00000 0.00635 0.00635 2.09574 A68 2.09600 -0.00123 0.00000 -0.00292 -0.00292 2.09308 A69 2.09778 -0.00094 0.00000 -0.00343 -0.00343 2.09435 A70 2.09354 -0.00127 0.00000 -0.00426 -0.00426 2.08928 A71 2.08920 0.00133 0.00000 0.00519 0.00519 2.09439 A72 2.10045 -0.00006 0.00000 -0.00093 -0.00093 2.09952 A73 2.10754 -0.00014 0.00000 0.00020 0.00019 2.10773 A74 2.07575 0.00087 0.00000 0.00356 0.00355 2.07931 A75 2.09986 -0.00073 0.00000 -0.00371 -0.00371 2.09615 A76 3.12509 0.00142 0.00000 0.01329 0.01329 3.13838 A77 3.15918 -0.00117 0.00000 -0.01422 -0.01422 3.14496 D1 0.00243 0.00021 0.00000 0.00325 0.00325 0.00568 D2 3.14052 -0.00006 0.00000 -0.00636 -0.00633 3.13420 D3 -0.00508 -0.00015 0.00000 -0.00201 -0.00201 -0.00709 D4 3.12542 -0.00004 0.00000 -0.00136 -0.00136 3.12406 D5 -0.84136 0.00055 0.00000 -0.00558 -0.00557 -0.84693 D6 1.69726 -0.00106 0.00000 -0.01444 -0.01443 1.68283 D7 2.92785 -0.00044 0.00000 -0.02121 -0.02123 2.90663 D8 -0.00727 -0.00000 0.00000 -0.00045 -0.00045 -0.00772 D9 3.13135 0.00018 0.00000 0.00247 0.00248 3.13382 D10 0.01071 -0.00023 0.00000 -0.00298 -0.00298 0.00773 D11 -3.12363 -0.00018 0.00000 -0.00719 -0.00720 -3.13084 D12 0.00583 -0.00033 0.00000 -0.00515 -0.00516 0.00067 D13 3.12206 -0.00023 0.00000 -0.00352 -0.00353 3.11853 D14 0.00098 0.00022 0.00000 0.00350 0.00350 0.00448 D15 -3.13768 0.00003 0.00000 0.00061 0.00061 -3.13707 D16 -0.01094 0.00037 0.00000 0.00534 0.00534 -0.00559 D17 3.12370 0.00033 0.00000 0.00942 0.00942 3.13311 D18 -3.12354 0.00023 0.00000 0.00339 0.00339 -3.12015 D19 0.01109 0.00018 0.00000 0.00747 0.00746 0.01855 D20 -0.84249 -0.00051 0.00000 0.00018 0.00018 -0.84231 D21 -2.99967 0.00011 0.00000 0.00230 0.00231 -2.99736 D22 1.21401 -0.00051 0.00000 -0.00047 -0.00047 1.21354 D23 2.26747 -0.00032 0.00000 0.00236 0.00236 2.26983 D24 0.11029 0.00030 0.00000 0.00448 0.00449 0.11477 D25 -1.95921 -0.00032 0.00000 0.00171 0.00170 -1.95751 D26 0.00095 -0.00021 0.00000 -0.00352 -0.00352 -0.00257 D27 -3.13739 0.00005 0.00000 0.00544 0.00547 -3.13192 D28 -0.00506 0.00009 0.00000 0.00190 0.00191 -0.00315 D29 -3.13744 0.00008 0.00000 0.00179 0.00179 -3.13565 D30 1.19157 -0.00016 0.00000 -0.00993 -0.00996 1.18161 D31 -1.29817 -0.00012 0.00000 -0.00560 -0.00561 -1.30378 D32 -2.61986 0.00086 0.00000 0.00667 0.00669 -2.61317 D33 -2.98054 -0.00043 0.00000 -0.00936 -0.00938 -2.98992 D34 0.81291 -0.00039 0.00000 -0.00502 -0.00503 0.80788 D35 -0.50878 0.00059 0.00000 0.00725 0.00727 -0.50151 D36 -0.87810 -0.00075 0.00000 -0.01368 -0.01370 -0.89180 D37 2.91535 -0.00071 0.00000 -0.00934 -0.00935 2.90600 D38 1.59366 0.00027 0.00000 0.00293 0.00295 1.59661 D39 -0.03577 -0.00020 0.00000 0.00230 0.00229 -0.03348 D40 -2.60168 0.00004 0.00000 0.01358 0.01355 -2.58813 D41 2.44105 0.00018 0.00000 0.00048 0.00048 2.44153 D42 -0.12486 0.00042 0.00000 0.01176 0.01174 -0.11312 D43 0.06605 0.00026 0.00000 0.01259 0.01257 0.07861 D44 2.68207 0.00010 0.00000 -0.00222 -0.00222 2.67985 D45 -2.39102 -0.00179 0.00000 -0.00689 -0.00689 -2.39790 D46 0.22501 -0.00195 0.00000 -0.02169 -0.02168 0.20333 D47 -2.88106 0.00099 0.00000 0.00611 0.00613 -2.87492 D48 0.27364 0.00086 0.00000 0.00849 0.00850 0.28214 D49 -0.24208 -0.00050 0.00000 -0.00767 -0.00767 -0.24975 D50 2.91262 -0.00063 0.00000 -0.00529 -0.00531 2.90731 D51 2.31010 -0.00003 0.00000 0.00158 0.00161 2.31171 D52 -0.81838 -0.00015 0.00000 0.00395 0.00397 -0.81441 D53 0.00950 0.00071 0.00000 0.00543 0.00549 0.01499 D54 3.06403 0.00060 0.00000 -0.00082 -0.00073 3.06329 D55 -2.57282 0.00054 0.00000 0.01379 0.01376 -2.55906 D56 0.48171 0.00043 0.00000 0.00755 0.00754 0.48925 D57 1.16189 -0.00022 0.00000 0.00636 0.00631 1.16820 D58 -2.06676 -0.00032 0.00000 0.00011 0.00008 -2.06668 D59 -0.25659 0.00124 0.00000 0.01549 0.01548 -0.24111 D60 -2.58605 0.00081 0.00000 0.00978 0.00976 -2.57629 D61 2.25158 0.00219 0.00000 0.02298 0.02300 2.27458 D62 -0.07788 0.00175 0.00000 0.01728 0.01728 -0.06059 D63 3.12937 -0.00020 0.00000 -0.00049 -0.00049 3.12888 D64 -0.21171 0.00012 0.00000 0.00344 0.00346 -0.20825 D65 -0.02544 -0.00008 0.00000 -0.00291 -0.00291 -0.02835 D66 2.91666 0.00024 0.00000 0.00103 0.00104 2.91771 D67 -2.85495 0.00006 0.00000 0.00331 0.00331 -2.85164 D68 0.45180 0.00009 0.00000 0.00466 0.00465 0.45645 D69 0.48315 -0.00039 0.00000 -0.00109 -0.00110 0.48205 D70 -2.49329 -0.00036 0.00000 0.00026 0.00024 -2.49305 D71 -0.24957 -0.00024 0.00000 0.00039 0.00038 -0.24920 D72 2.71718 -0.00042 0.00000 -0.00202 -0.00204 2.71514 D73 2.81104 -0.00035 0.00000 -0.01075 -0.01076 2.80028 D74 -0.24144 0.00014 0.00000 -0.00390 -0.00389 -0.24533 D75 -0.06467 -0.00035 0.00000 0.00798 0.00801 -0.05666 D76 3.07325 -0.00064 0.00000 -0.00211 -0.00209 3.07116 D77 1.26419 0.00065 0.00000 0.01457 0.01455 1.27874 D78 -1.88107 0.00036 0.00000 0.00447 0.00445 -1.87662 D79 -2.70020 0.00036 0.00000 0.02182 0.02182 -2.67838 D80 0.43772 0.00007 0.00000 0.01173 0.01172 0.44944 D81 0.00683 0.00006 0.00000 0.00055 0.00055 0.00737 D82 3.13837 0.00008 0.00000 0.00071 0.00071 3.13908 D83 -3.12252 -0.00005 0.00000 -0.00015 -0.00015 -3.12267 D84 0.00902 -0.00003 0.00000 0.00001 0.00001 0.00904 D85 -2.96944 0.00001 0.00000 0.00818 0.00818 -2.96126 D86 0.17112 0.00007 0.00000 0.00946 0.00946 0.18058 D87 0.18264 -0.00002 0.00000 0.00800 0.00800 0.19064 D88 -2.95999 0.00004 0.00000 0.00928 0.00928 -2.95071 D89 -3.12906 -0.00006 0.00000 -0.00240 -0.00241 -3.13147 D90 0.02043 0.00004 0.00000 0.00068 0.00068 0.02111 D91 0.01356 -0.00012 0.00000 -0.00368 -0.00368 0.00988 D92 -3.12014 -0.00002 0.00000 -0.00059 -0.00059 -3.12073 D93 3.13841 -0.00013 0.00000 -0.00332 -0.00333 3.13508 D94 -0.01092 0.00011 0.00000 0.00365 0.00366 -0.00726 D95 -0.00419 -0.00007 0.00000 -0.00207 -0.00208 -0.00627 D96 3.12967 0.00017 0.00000 0.00490 0.00490 3.13457 D97 -0.01225 0.00021 0.00000 0.00585 0.00584 -0.00641 D98 3.13804 0.00010 0.00000 0.00374 0.00374 -3.14140 D99 3.12155 0.00011 0.00000 0.00283 0.00282 3.12437 D100 -0.01134 0.00000 0.00000 0.00072 0.00072 -0.01062 D101 0.00146 -0.00006 0.00000 -0.00221 -0.00222 -0.00076 D102 -3.13585 -0.00008 0.00000 -0.00311 -0.00311 -3.13896 D103 3.13441 0.00003 0.00000 -0.00015 -0.00015 3.13425 D104 -0.00290 0.00001 0.00000 -0.00105 -0.00105 -0.00395 D105 0.00779 -0.00013 0.00000 -0.00348 -0.00348 0.00431 D106 -3.13640 -0.00008 0.00000 -0.00280 -0.00279 -3.13920 D107 -3.13809 -0.00012 0.00000 -0.00259 -0.00259 -3.14067 D108 0.00090 -0.00006 0.00000 -0.00190 -0.00190 -0.00100 D109 -0.00640 0.00022 0.00000 0.00567 0.00566 -0.00074 D110 -3.14015 -0.00004 0.00000 -0.00143 -0.00142 -3.14157 D111 3.13781 0.00016 0.00000 0.00497 0.00496 -3.14041 D112 0.00406 -0.00009 0.00000 -0.00213 -0.00212 0.00194 Item Value Threshold Converged? Maximum Force 0.005239 0.000002 NO RMS Force 0.001255 0.000001 NO Maximum Displacement 0.130992 0.000006 NO RMS Displacement 0.028872 0.000004 NO Predicted change in Energy=-3.465305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.717092 5.241910 7.309655 2 9 0 -1.081771 7.998011 3.876969 3 9 0 3.933900 9.720727 4.082290 4 8 0 3.115699 5.631881 4.848684 5 1 0 3.287907 5.414026 3.909926 6 7 0 5.213557 7.495570 0.931399 7 7 0 4.353263 6.054932 2.433562 8 7 0 4.960224 7.088289 3.065252 9 7 0 2.066370 7.502348 8.473276 10 7 0 -0.523826 9.413489 15.379407 11 6 0 4.530131 6.348037 1.157599 12 6 0 5.461000 7.934680 2.154527 13 6 0 4.960768 7.154277 4.516220 14 6 0 3.561436 6.916935 5.053962 15 6 0 2.446135 8.027935 4.953937 16 6 0 1.091745 7.550808 4.612445 17 6 0 0.149615 8.422649 4.204226 18 6 0 0.384888 9.841245 4.348534 19 6 0 1.671837 10.261523 4.334317 20 6 0 2.683448 9.395753 4.477032 21 6 0 3.116712 7.535737 6.307551 22 6 0 2.335178 6.869675 7.368295 23 6 0 1.058306 5.467629 8.876229 24 6 0 1.342480 6.720570 9.344765 25 6 0 0.942345 7.282857 10.649240 26 6 0 0.396593 6.476026 11.655055 27 6 0 0.014358 7.020186 12.870872 28 6 0 0.181981 8.390298 13.100779 29 6 0 0.733945 9.205543 12.107031 30 6 0 1.108782 8.650803 10.893000 31 6 0 -0.209465 8.958487 14.360046 32 1 0 4.152678 5.711440 0.370466 33 1 0 5.984749 8.840321 2.421653 34 1 0 0.859733 6.497924 4.707022 35 1 0 -0.458711 10.475024 4.617839 36 1 0 3.759989 8.310616 6.712336 37 1 0 0.497349 4.676986 9.353309 38 1 0 0.275051 5.409588 11.498561 39 1 0 -0.407236 6.388145 13.644309 40 1 0 0.865306 10.266535 12.287327 41 1 0 1.537000 9.276395 10.118745 42 1 0 5.362064 8.118890 4.813228 43 1 0 5.602395 6.361300 4.910123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.216613 0.000000 3 F 5.948943 5.307246 0.000000 4 O 2.857369 4.915440 4.239750 0.000000 5 H 3.749032 5.076628 4.358290 0.978971 0.000000 6 N 7.614880 6.968499 4.064106 4.818658 4.112491 7 N 5.602382 5.949670 4.041315 2.746516 1.930128 8 N 5.651723 6.163779 3.002905 2.950258 2.512623 9 N 2.566240 5.593077 5.262095 4.211580 5.165018 10 N 9.356531 11.602627 12.148686 11.766173 12.730829 11 C 6.854524 6.450646 4.503815 4.017164 3.160823 12 C 6.916878 6.765993 3.039453 4.249918 3.762639 13 C 4.688482 6.134558 2.798110 2.415057 2.488881 14 C 3.360872 4.910540 2.990673 1.375567 1.908500 15 C 3.720597 3.688750 2.416352 2.490074 2.937867 16 C 3.605136 2.337753 3.614894 2.799014 3.143644 17 C 4.713573 1.343028 4.002585 4.123271 4.357443 18 C 5.629999 2.402285 3.561025 5.042443 5.312266 19 C 5.835340 3.593746 2.339424 4.876771 5.127380 20 C 5.119766 4.060866 1.350947 3.806796 4.067079 21 C 2.867889 4.873262 3.223936 2.398533 3.206177 22 C 1.742150 5.013785 4.634894 2.913724 3.871295 23 C 1.714381 5.997946 7.024225 4.525590 5.444094 24 C 2.543313 6.116015 6.588630 4.954219 5.918548 25 C 3.989802 7.104375 7.616918 6.410587 7.376485 26 C 4.706301 8.062296 8.965903 7.377860 8.335141 27 C 6.081834 9.113064 9.994744 8.712130 9.674422 28 C 6.768015 9.318241 9.857995 9.182191 10.147746 29 C 6.300141 8.514040 8.654571 8.433707 9.385673 30 C 4.983067 7.378980 7.450624 7.048075 7.999290 31 C 8.199548 10.563065 11.107689 10.610798 11.575830 32 H 7.369184 6.702494 5.468079 4.597400 3.655689 33 H 7.419839 7.263823 2.781872 4.941256 4.607322 34 H 3.014354 2.590113 4.497472 2.420636 2.776009 35 H 6.274190 2.659452 4.488965 6.023764 6.336560 36 H 3.734591 5.619579 2.989281 3.326248 4.057905 37 H 2.446106 6.596448 8.064295 5.297096 6.161239 38 H 4.433343 8.162693 9.325995 7.234608 8.164846 39 H 6.778972 9.922076 11.017430 9.505052 10.457590 40 H 7.123877 8.925886 8.777062 9.048630 9.979815 41 H 4.919400 6.888541 6.510096 6.599115 7.518844 42 H 5.272094 6.512618 2.267114 3.351511 3.526240 43 H 4.701741 6.958757 3.841216 2.592197 2.693432 6 7 8 9 10 6 N 0.000000 7 N 2.252119 0.000000 8 N 2.187095 1.354718 0.000000 9 N 8.172193 6.618386 6.147566 0.000000 10 N 15.663361 14.235898 13.679173 7.619463 0.000000 11 C 1.354648 1.321088 2.090954 7.805234 15.401275 12 C 1.322908 2.199635 1.340363 7.185890 14.591178 13 C 3.609892 2.432095 1.452468 4.914976 12.377142 14 C 4.478822 2.869936 2.437404 3.777518 11.381430 15 C 4.911501 3.725878 3.281875 3.578577 10.928442 16 C 5.526526 4.197937 4.191999 3.982243 11.045683 17 C 6.100359 5.139260 5.120521 4.769244 11.239215 18 C 6.363572 5.809586 5.491747 5.031036 11.076502 19 C 5.636854 5.338382 4.742724 4.989958 11.293099 20 C 4.752226 4.257362 3.535706 4.464945 11.364361 21 C 5.770735 4.327774 3.756494 2.407218 9.953795 22 C 7.078873 5.393335 5.045279 1.301352 8.878221 23 C 9.192333 7.260139 7.184633 2.306218 7.769444 24 C 9.293577 7.567867 7.256416 1.376476 6.866718 25 C 10.617199 8.979951 8.584758 2.458948 5.391079 26 C 11.799975 10.043331 9.746093 3.737006 4.831837 27 C 13.031066 11.344393 10.982551 4.876688 3.508601 28 C 13.198905 11.689441 11.191006 5.074756 2.595617 29 C 12.160825 10.798232 10.202841 4.228522 3.511933 30 C 10.835923 9.424823 8.862770 2.844466 4.834764 31 C 14.556025 13.095424 12.561676 6.477177 1.159718 32 H 2.150171 2.101092 3.132046 8.556609 16.150639 33 H 2.150337 3.228046 2.129199 7.332531 14.511838 34 H 5.848624 4.191612 4.456227 4.080381 11.149644 35 H 7.391997 6.889367 6.576120 5.484271 10.813992 36 H 6.016343 4.873191 4.029376 2.573433 9.730648 37 H 10.055626 8.040504 8.079066 3.349471 7.732471 38 H 11.849265 9.961048 9.792323 4.091554 5.632974 39 H 13.944094 12.184179 11.883445 5.839499 3.489536 40 H 12.471673 11.269434 10.579049 4.861098 3.495473 41 H 10.054638 8.796090 8.139904 2.476903 5.651580 42 H 3.934358 3.307629 2.068583 4.963635 12.164038 43 H 4.155479 2.790618 2.084334 5.147963 12.508091 11 12 13 14 15 11 C 0.000000 12 C 2.092323 0.000000 13 C 3.480776 2.537096 0.000000 14 C 4.055078 3.612599 1.517771 0.000000 15 C 4.645135 4.115192 2.697824 1.577409 0.000000 16 C 5.020470 5.027833 3.890480 2.587683 1.476022 17 C 5.724935 5.714035 4.985309 3.824886 2.447830 18 C 6.290279 5.849408 5.309105 4.374892 2.811290 19 C 5.794546 4.952115 4.528260 3.908291 2.443846 20 C 4.870056 3.904300 3.195612 2.692257 1.467884 21 C 5.470867 4.785650 2.599023 1.467031 1.588774 22 C 6.607773 6.171578 3.887037 2.619557 2.680112 23 C 8.509167 8.405435 6.089636 4.793315 4.885244 24 C 8.793724 8.374711 6.049377 4.834595 4.712391 25 C 10.190060 9.643820 7.333361 6.188753 5.937423 26 C 11.282691 10.864434 8.500276 7.333830 7.177328 27 C 12.571585 12.055798 9.710055 8.584667 8.343079 28 C 12.873103 12.161252 9.902485 8.851145 8.463376 29 C 11.935930 11.091099 8.927157 7.935881 7.448832 30 C 10.572908 9.788542 7.598731 6.566291 6.119554 31 C 14.268245 13.497298 11.264431 10.246503 9.817995 32 H 1.080419 3.136459 4.463414 4.872158 5.411714 33 H 3.150433 1.079748 2.877237 4.062131 4.426536 34 H 5.108100 5.454461 4.157606 2.755927 2.217785 35 H 7.341242 6.896683 6.356764 5.386259 3.813049 36 H 5.941375 4.879384 2.757157 2.175310 2.213162 37 H 9.285764 9.331285 7.032533 5.735014 5.863540 38 H 11.221492 10.980944 8.587955 7.389538 7.375734 39 H 13.427476 12.993962 10.617176 9.477554 9.292642 40 H 12.355421 11.368008 9.319285 8.414898 7.828727 41 H 9.891221 8.979240 6.900280 5.942846 5.390772 42 H 4.146282 2.666911 1.086154 2.178281 2.920738 43 H 3.902737 3.176292 1.093462 2.120126 3.569533 16 17 18 19 20 16 C 0.000000 17 C 1.346981 0.000000 18 C 2.411514 1.445197 0.000000 19 C 2.786007 2.390720 1.353910 0.000000 20 C 2.440426 2.727942 2.344857 1.339135 0.000000 21 C 2.640852 3.743562 4.076270 3.662134 2.645406 22 C 3.099157 4.147258 4.663992 4.598878 3.855096 23 C 4.745588 5.602273 6.331037 6.632254 6.117530 24 C 4.811134 5.544830 5.968075 6.144217 5.713985 25 C 6.044585 6.592856 6.823123 7.020175 6.752179 26 C 7.157985 7.704881 8.044258 8.339631 8.079513 27 C 8.345294 8.780430 8.984760 9.280424 9.122714 28 C 8.578124 8.896670 8.874019 9.086913 9.035335 29 C 7.683422 7.962957 7.792319 7.899988 7.877412 30 C 6.376178 6.761047 6.691129 6.777003 6.648246 31 C 9.934306 10.176283 10.067914 10.283601 10.306994 32 H 5.544995 6.170323 6.861236 6.524565 5.709350 33 H 5.513973 6.115620 6.006094 4.927404 3.928316 34 H 1.082284 2.112259 3.395849 3.868216 3.431653 35 H 3.309831 2.180225 1.088972 2.159908 3.325330 36 H 3.479421 4.397496 4.395645 3.717713 2.707960 37 H 5.575657 6.376830 7.192357 7.599787 7.129086 38 H 7.257438 7.893136 8.412761 8.764626 8.425661 39 H 9.228937 9.672871 9.948004 10.295705 10.130992 40 H 8.144339 8.321578 7.964679 7.993803 8.066264 41 H 5.787507 6.134758 5.911155 5.869264 5.758257 42 H 4.312615 5.256689 5.287223 4.293950 2.986367 43 H 4.674345 5.871990 6.296649 5.567098 4.232697 21 22 23 24 25 21 C 0.000000 22 C 1.476351 0.000000 23 C 3.887443 2.422808 0.000000 24 C 3.610688 2.216780 1.367531 0.000000 25 C 4.862312 3.588217 2.540091 1.475781 0.000000 26 C 6.092441 4.721164 3.029291 2.508376 1.400174 27 C 7.277883 5.973878 4.411058 3.779830 2.421943 28 C 7.449219 6.309510 5.211215 4.271111 2.795465 29 C 6.488436 5.520493 4.951291 3.765039 2.421840 30 C 5.128499 4.135216 3.768622 2.485448 1.399428 31 C 8.827817 7.728061 6.623110 5.707001 4.231370 32 H 6.296845 7.322187 9.054423 9.457991 10.882498 33 H 5.002777 6.455392 8.792408 8.600784 9.774697 34 H 2.955115 3.065536 4.299212 4.668113 5.994406 35 H 4.927290 5.326290 6.746052 6.299527 6.966397 36 H 1.085400 2.129948 4.479296 3.911813 4.949204 37 H 4.930534 3.482209 1.080461 2.211460 2.944151 38 H 6.288254 4.840978 2.737423 2.738050 2.162352 39 H 8.219683 6.865934 5.072450 4.653825 3.404749 40 H 6.948656 6.155978 5.890869 4.632520 3.404645 41 H 4.477788 3.740905 4.034810 2.677523 2.146913 42 H 2.759469 4.153426 6.485329 6.216685 7.368303 43 H 3.083947 4.120165 6.097326 6.159708 7.450019 26 27 28 29 30 26 C 0.000000 27 C 1.385794 0.000000 28 C 2.408446 1.399343 0.000000 29 C 2.787176 2.424261 1.398865 0.000000 30 C 2.411970 2.787231 2.408549 1.386401 0.000000 31 C 3.721141 2.454536 1.435905 2.455023 3.721942 32 H 11.917832 13.232485 13.601602 12.713907 11.341467 33 H 11.048669 12.171468 12.162169 11.023197 9.776231 34 H 6.963487 8.224103 8.631082 7.880809 6.554635 35 H 8.139161 8.959478 8.758814 7.689083 6.720302 36 H 6.253689 7.322741 7.322615 6.249846 4.962114 37 H 2.923138 4.254071 5.285043 5.305355 4.305314 38 H 1.084691 2.131954 3.385321 3.871704 3.401072 39 H 2.147322 1.084168 2.156668 3.406354 3.871386 40 H 3.871359 3.406379 2.156131 1.084190 2.148027 41 H 3.391585 3.870804 3.393194 2.145506 1.083608 42 H 8.611940 9.732972 9.777035 8.706311 7.438882 43 H 8.521013 9.748529 10.029185 9.142593 7.824909 31 32 33 34 35 31 C 0.000000 32 H 15.009329 0.000000 33 H 13.450185 4.165784 0.000000 34 H 10.018904 5.501614 6.080750 0.000000 35 H 9.862687 7.873806 7.000976 4.190892 0.000000 36 H 8.640821 6.865073 4.862109 3.964671 5.183532 37 H 6.625576 9.753102 9.772041 5.003511 7.546918 38 H 4.584489 11.788198 11.258811 6.902995 8.575627 39 H 2.675453 14.051535 13.146050 9.027312 9.908702 40 H 2.676245 13.174494 11.205994 8.465430 7.785726 41 H 4.597808 10.704187 8.900441 6.120894 5.973235 42 H 11.085513 5.195822 2.574457 4.786417 6.282592 43 H 11.394040 4.809624 3.533302 4.748974 7.331110 36 37 38 39 40 36 H 0.000000 37 H 5.551831 0.000000 38 H 6.593080 2.277768 0.000000 39 H 8.313477 4.707337 2.455061 0.000000 40 H 6.579160 6.323521 4.955854 4.301473 0.000000 41 H 4.180674 4.777169 4.295184 4.954961 2.476752 42 H 2.491990 7.491628 8.826760 10.689634 8.983060 43 H 3.231449 6.974261 8.526070 10.601999 9.597605 41 42 43 41 H 0.000000 42 H 6.642247 0.000000 43 H 7.221840 1.776590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253418 0.0643463 0.0620188 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.6235287508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.5893869340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.015900 0.010273 -0.007870 Rot= 1.000000 -0.000186 0.000255 0.000917 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3340 1231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3254 242. Error on total polarization charges = 0.01000 SCF Done: E(RwB97XD) = -1754.31495894 A.U. after 12 cycles NFock= 12 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 0.000038098 0.000108742 0.000293144 2 9 -0.000206687 0.000011966 -0.000106980 3 9 -0.000167501 -0.000679417 0.000129817 4 8 -0.000020390 -0.000255286 -0.000559881 5 1 -0.000121111 0.000652173 0.000846565 6 7 -0.000023694 0.000103297 0.000021152 7 7 0.000176215 -0.000184249 -0.000138434 8 7 -0.000294524 0.000108594 -0.000846160 9 7 0.000220764 0.000416463 0.000145094 10 7 -0.000235745 0.000357141 0.000406950 11 6 -0.000363417 -0.000446791 -0.000093418 12 6 0.000318619 0.000597730 0.000533407 13 6 0.000289302 0.000201480 0.000083460 14 6 0.000341485 -0.000647336 0.000016982 15 6 0.000286314 0.000442536 0.000108068 16 6 0.000125404 -0.000135922 0.000019884 17 6 0.000061729 -0.000191007 0.000087799 18 6 -0.000445027 0.000506759 0.000014104 19 6 0.000086350 0.000098998 0.000005139 20 6 0.000569298 -0.000507486 -0.000001361 21 6 -0.000029730 0.000355192 -0.000783308 22 6 -0.000083994 -0.000138752 -0.000171547 23 6 -0.000333357 -0.000404888 0.000260506 24 6 -0.000104634 -0.000369087 -0.000092111 25 6 0.000009744 -0.000180680 -0.000100653 26 6 -0.000317122 -0.000498632 0.000320355 27 6 -0.000141257 -0.000696383 0.000202399 28 6 -0.000082661 0.000355699 0.000070065 29 6 0.000133376 0.000517415 -0.000273904 30 6 0.000196678 0.000677682 0.000244968 31 6 0.000452110 -0.000707334 -0.000802304 32 1 -0.000005209 -0.000048388 0.000201758 33 1 0.000007716 -0.000162324 0.000098067 34 1 0.000078703 0.000189953 -0.000011085 35 1 -0.000031258 -0.000129102 -0.000016394 36 1 -0.000101005 -0.000154868 -0.000096138 37 1 0.000137348 0.000152862 -0.000138925 38 1 -0.000019936 0.000292121 0.000149417 39 1 0.000080570 -0.000026727 -0.000192505 40 1 0.000014811 -0.000062385 -0.000139410 41 1 -0.000149319 0.000003671 0.000228211 42 1 -0.000047089 0.000067934 0.000047913 43 1 -0.000299969 0.000408634 0.000029295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846565 RMS 0.000309755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012175 RMS 0.000243022 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 Update second derivatives 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 75 78 79 57 DE= 2.47D-05 DEPred=-3.47D-05 R=-7.12D-01 Trust test=-7.12D-01 RLast= 3.60D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.05438296 RMS(Int)= 0.00073147 Iteration 2 RMS(Cart)= 0.00111288 RMS(Int)= 0.00003542 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29219 0.00007 0.00000 0.00340 0.00342 3.29561 R2 3.23971 -0.00013 0.00000 -0.00627 -0.00628 3.23343 R3 2.53796 0.00021 0.00000 0.01042 0.01042 2.54838 R4 2.55292 -0.00036 0.00000 -0.01756 -0.01756 2.53536 R5 1.84999 -0.00098 0.00000 -0.04833 -0.04833 1.80166 R6 2.59944 -0.00037 0.00000 -0.01808 -0.01808 2.58137 R7 2.55991 0.00047 0.00000 0.02343 0.02340 2.58331 R8 2.49993 0.00029 0.00000 0.01436 0.01435 2.51428 R9 2.56005 0.00010 0.00000 0.00489 0.00493 2.56497 R10 2.49649 -0.00029 0.00000 -0.01412 -0.01413 2.48236 R11 2.53292 -0.00026 0.00000 -0.01278 -0.01276 2.52016 R12 2.74477 0.00022 0.00000 0.01110 0.01110 2.75587 R13 2.45920 0.00039 0.00000 0.01918 0.01920 2.47839 R14 2.60116 0.00056 0.00000 0.02772 0.02771 2.62887 R15 2.19155 0.00056 0.00000 0.02776 0.02776 2.21931 R16 2.04170 -0.00012 0.00000 -0.00572 -0.00572 2.03598 R17 2.04043 -0.00011 0.00000 -0.00541 -0.00541 2.03502 R18 2.86817 -0.00010 0.00000 -0.00513 -0.00513 2.86304 R19 2.05253 0.00005 0.00000 0.00270 0.00270 2.05523 R20 2.06634 -0.00046 0.00000 -0.02276 -0.02276 2.04358 R21 2.98087 -0.00053 0.00000 -0.02636 -0.02645 2.95442 R22 2.77229 -0.00018 0.00000 -0.00897 -0.00891 2.76337 R23 2.78928 -0.00006 0.00000 -0.00307 -0.00311 2.78617 R24 2.77390 -0.00101 0.00000 -0.05000 -0.05003 2.72387 R25 3.00235 -0.00012 0.00000 -0.00602 -0.00598 2.99637 R26 2.54543 0.00026 0.00000 0.01280 0.01279 2.55822 R27 2.04522 -0.00020 0.00000 -0.01004 -0.01004 2.03518 R28 2.73103 0.00032 0.00000 0.01574 0.01577 2.74680 R29 2.55852 0.00038 0.00000 0.01880 0.01883 2.57735 R30 2.05786 -0.00006 0.00000 -0.00274 -0.00274 2.05512 R31 2.53060 0.00034 0.00000 0.01659 0.01659 2.54719 R32 2.78990 0.00048 0.00000 0.02365 0.02365 2.81355 R33 2.05111 -0.00021 0.00000 -0.01021 -0.01021 2.04090 R34 2.58426 0.00001 0.00000 0.00025 0.00023 2.58448 R35 2.04178 -0.00024 0.00000 -0.01207 -0.01207 2.02971 R36 2.78882 0.00013 0.00000 0.00653 0.00653 2.79535 R37 2.64595 0.00045 0.00000 0.02211 0.02211 2.66806 R38 2.64454 0.00065 0.00000 0.03219 0.03218 2.67672 R39 2.61877 -0.00038 0.00000 -0.01873 -0.01873 2.60004 R40 2.04977 -0.00031 0.00000 -0.01519 -0.01519 2.03458 R41 2.64438 0.00047 0.00000 0.02315 0.02316 2.66753 R42 2.04878 -0.00015 0.00000 -0.00760 -0.00760 2.04119 R43 2.64347 0.00030 0.00000 0.01470 0.01470 2.65818 R44 2.71347 -0.00054 0.00000 -0.02685 -0.02685 2.68662 R45 2.61992 -0.00042 0.00000 -0.02080 -0.02080 2.59912 R46 2.04882 -0.00008 0.00000 -0.00403 -0.00403 2.04479 R47 2.04772 -0.00022 0.00000 -0.01084 -0.01084 2.03689 A1 1.55335 0.00037 0.00000 0.01819 0.01821 1.57156 A2 1.86920 -0.00079 0.00000 -0.03899 -0.03899 1.83021 A3 1.79380 0.00017 0.00000 0.00852 0.00845 1.80225 A4 1.79378 -0.00000 0.00000 -0.00023 -0.00019 1.79359 A5 1.90947 0.00039 0.00000 0.01922 0.01927 1.92874 A6 2.09512 -0.00011 0.00000 -0.00523 -0.00526 2.08986 A7 2.27829 -0.00028 0.00000 -0.01395 -0.01398 2.26431 A8 1.94992 -0.00015 0.00000 -0.00722 -0.00720 1.94271 A9 2.00068 -0.00018 0.00000 -0.00887 -0.00890 1.99178 A10 2.15763 0.00026 0.00000 0.01308 0.01310 2.17073 A11 2.12487 -0.00009 0.00000 -0.00421 -0.00420 2.12068 A12 1.92701 -0.00038 0.00000 -0.01863 -0.01862 1.90839 A13 2.21164 0.00032 0.00000 0.01579 0.01579 2.22743 A14 2.14453 0.00006 0.00000 0.00283 0.00283 2.14736 A15 1.92461 -0.00027 0.00000 -0.01321 -0.01320 1.91141 A16 1.88983 0.00012 0.00000 0.00590 0.00585 1.89569 A17 1.90407 0.00020 0.00000 0.00985 0.00985 1.91391 A18 1.96344 -0.00003 0.00000 -0.00167 -0.00167 1.96177 A19 1.87545 0.00004 0.00000 0.00181 0.00185 1.87730 A20 1.90577 -0.00005 0.00000 -0.00227 -0.00230 1.90347 A21 1.97356 0.00042 0.00000 0.02087 0.02091 1.99448 A22 2.00358 0.00016 0.00000 0.00800 0.00801 2.01160 A23 2.00792 -0.00014 0.00000 -0.00678 -0.00680 2.00112 A24 2.11679 -0.00066 0.00000 -0.03243 -0.03242 2.08437 A25 2.11330 -0.00011 0.00000 -0.00539 -0.00551 2.10779 A26 2.02170 0.00039 0.00000 0.01946 0.01944 2.04114 A27 2.16832 -0.00061 0.00000 -0.03015 -0.03009 2.13823 A28 1.95454 0.00015 0.00000 0.00728 0.00728 1.96182 A29 2.07632 0.00005 0.00000 0.00244 0.00243 2.07874 A30 2.09122 -0.00011 0.00000 -0.00541 -0.00545 2.08577 A31 2.09751 -0.00005 0.00000 -0.00226 -0.00231 2.09520 A32 2.08399 -0.00001 0.00000 -0.00068 -0.00066 2.08333 A33 2.10159 0.00006 0.00000 0.00296 0.00298 2.10457 A34 2.10656 0.00011 0.00000 0.00555 0.00554 2.11210 A35 2.07596 -0.00011 0.00000 -0.00542 -0.00543 2.07054 A36 2.08428 0.00001 0.00000 0.00059 0.00060 2.08488 A37 2.04699 -0.00027 0.00000 -0.01324 -0.01319 2.03380 A38 2.05993 0.00002 0.00000 0.00074 0.00072 2.06065 A39 2.16313 0.00025 0.00000 0.01230 0.01227 2.17540 A40 2.11326 -0.00009 0.00000 -0.00456 -0.00453 2.10874 A41 2.05865 -0.00089 0.00000 -0.04411 -0.04409 2.01456 A42 2.10897 0.00065 0.00000 0.03218 0.03219 2.14116 A43 2.11173 0.00024 0.00000 0.01168 0.01164 2.12337 A44 2.19461 0.00035 0.00000 0.01709 0.01698 2.21158 A45 2.02656 -0.00039 0.00000 -0.01905 -0.01909 2.00747 A46 2.12760 0.00041 0.00000 0.02042 0.02028 2.14789 A47 1.92486 -0.00034 0.00000 -0.01669 -0.01677 1.90810 A48 1.94751 0.00003 0.00000 0.00140 0.00153 1.94904 A49 1.99275 -0.00022 0.00000 -0.01088 -0.01084 1.98191 A50 2.19587 -0.00012 0.00000 -0.00596 -0.00598 2.18989 A51 2.09449 0.00034 0.00000 0.01681 0.01679 2.11128 A52 1.93248 -0.00020 0.00000 -0.00966 -0.00970 1.92278 A53 2.10208 0.00006 0.00000 0.00278 0.00280 2.10489 A54 2.24856 0.00014 0.00000 0.00689 0.00691 2.25547 A55 1.99624 0.00019 0.00000 0.00956 0.00952 2.00577 A56 2.07811 0.00006 0.00000 0.00301 0.00302 2.08113 A57 2.20879 -0.00025 0.00000 -0.01256 -0.01254 2.19625 A58 2.11893 -0.00020 0.00000 -0.01008 -0.01008 2.10885 A59 2.08766 0.00008 0.00000 0.00372 0.00372 2.09139 A60 2.07659 0.00013 0.00000 0.00636 0.00635 2.08294 A61 2.10770 -0.00007 0.00000 -0.00358 -0.00358 2.10412 A62 2.10200 0.00016 0.00000 0.00779 0.00779 2.10979 A63 2.07343 -0.00009 0.00000 -0.00422 -0.00422 2.06921 A64 2.08929 -0.00020 0.00000 -0.00982 -0.00981 2.07948 A65 2.09929 -0.00005 0.00000 -0.00232 -0.00232 2.09696 A66 2.09459 0.00025 0.00000 0.01214 0.01214 2.10673 A67 2.09574 0.00040 0.00000 0.01994 0.01995 2.11569 A68 2.09308 -0.00023 0.00000 -0.01137 -0.01137 2.08171 A69 2.09435 -0.00017 0.00000 -0.00857 -0.00857 2.08578 A70 2.08928 -0.00024 0.00000 -0.01163 -0.01164 2.07764 A71 2.09439 0.00025 0.00000 0.01226 0.01226 2.10665 A72 2.09952 -0.00001 0.00000 -0.00063 -0.00063 2.09889 A73 2.10773 -0.00003 0.00000 -0.00125 -0.00126 2.10647 A74 2.07931 0.00017 0.00000 0.00832 0.00832 2.08763 A75 2.09615 -0.00014 0.00000 -0.00707 -0.00706 2.08909 A76 3.13838 0.00028 0.00000 0.01388 0.01388 3.15227 A77 3.14496 -0.00023 0.00000 -0.01141 -0.01141 3.13355 D1 0.00568 0.00004 0.00000 0.00216 0.00216 0.00784 D2 3.13420 -0.00001 0.00000 -0.00056 -0.00053 3.13367 D3 -0.00709 -0.00003 0.00000 -0.00141 -0.00141 -0.00850 D4 3.12406 -0.00001 0.00000 -0.00049 -0.00050 3.12356 D5 -0.84693 0.00011 0.00000 0.00539 0.00538 -0.84156 D6 1.68283 -0.00024 0.00000 -0.01173 -0.01171 1.67112 D7 2.90663 -0.00010 0.00000 -0.00506 -0.00507 2.90156 D8 -0.00772 -0.00001 0.00000 -0.00026 -0.00025 -0.00797 D9 3.13382 0.00004 0.00000 0.00198 0.00199 3.13581 D10 0.00773 -0.00005 0.00000 -0.00226 -0.00224 0.00549 D11 -3.13084 -0.00004 0.00000 -0.00189 -0.00189 -3.13273 D12 0.00067 -0.00008 0.00000 -0.00374 -0.00377 -0.00310 D13 3.11853 -0.00005 0.00000 -0.00257 -0.00259 3.11594 D14 0.00448 0.00005 0.00000 0.00246 0.00243 0.00691 D15 -3.13707 0.00001 0.00000 0.00027 0.00027 -3.13680 D16 -0.00559 0.00008 0.00000 0.00393 0.00392 -0.00167 D17 3.13311 0.00007 0.00000 0.00361 0.00362 3.13673 D18 -3.12015 0.00005 0.00000 0.00237 0.00235 -3.11780 D19 0.01855 0.00004 0.00000 0.00205 0.00205 0.02060 D20 -0.84231 -0.00011 0.00000 -0.00536 -0.00535 -0.84766 D21 -2.99736 0.00003 0.00000 0.00127 0.00130 -2.99606 D22 1.21354 -0.00010 0.00000 -0.00498 -0.00501 1.20852 D23 2.26983 -0.00007 0.00000 -0.00337 -0.00336 2.26647 D24 0.11477 0.00007 0.00000 0.00327 0.00329 0.11807 D25 -1.95751 -0.00006 0.00000 -0.00299 -0.00302 -1.96053 D26 -0.00257 -0.00005 0.00000 -0.00224 -0.00222 -0.00479 D27 -3.13192 0.00001 0.00000 0.00048 0.00051 -3.13141 D28 -0.00315 0.00002 0.00000 0.00114 0.00115 -0.00200 D29 -3.13565 0.00002 0.00000 0.00092 0.00091 -3.13474 D30 1.18161 -0.00006 0.00000 -0.00272 -0.00279 1.17882 D31 -1.30378 -0.00004 0.00000 -0.00195 -0.00188 -1.30565 D32 -2.61317 0.00018 0.00000 0.00874 0.00871 -2.60446 D33 -2.98992 -0.00011 0.00000 -0.00563 -0.00568 -2.99560 D34 0.80788 -0.00010 0.00000 -0.00486 -0.00476 0.80312 D35 -0.50151 0.00012 0.00000 0.00583 0.00582 -0.49569 D36 -0.89180 -0.00017 0.00000 -0.00825 -0.00831 -0.90011 D37 2.90600 -0.00015 0.00000 -0.00748 -0.00740 2.89860 D38 1.59661 0.00007 0.00000 0.00321 0.00319 1.59980 D39 -0.03348 -0.00004 0.00000 -0.00192 -0.00200 -0.03549 D40 -2.58813 0.00002 0.00000 0.00082 0.00085 -2.58728 D41 2.44153 0.00003 0.00000 0.00137 0.00132 2.44286 D42 -0.11312 0.00008 0.00000 0.00412 0.00418 -0.10894 D43 0.07861 0.00005 0.00000 0.00258 0.00258 0.08119 D44 2.67985 0.00001 0.00000 0.00061 0.00048 2.68033 D45 -2.39790 -0.00038 0.00000 -0.01863 -0.01854 -2.41645 D46 0.20333 -0.00042 0.00000 -0.02060 -0.02064 0.18269 D47 -2.87492 0.00021 0.00000 0.01050 0.01051 -2.86441 D48 0.28214 0.00019 0.00000 0.00926 0.00926 0.29141 D49 -0.24975 -0.00010 0.00000 -0.00516 -0.00515 -0.25490 D50 2.90731 -0.00013 0.00000 -0.00640 -0.00639 2.90092 D51 2.31171 -0.00000 0.00000 -0.00001 -0.00001 2.31170 D52 -0.81441 -0.00003 0.00000 -0.00126 -0.00126 -0.81567 D53 0.01499 0.00015 0.00000 0.00731 0.00729 0.02228 D54 3.06329 0.00012 0.00000 0.00595 0.00595 3.06925 D55 -2.55906 0.00012 0.00000 0.00581 0.00577 -2.55329 D56 0.48925 0.00009 0.00000 0.00445 0.00443 0.49368 D57 1.16820 -0.00005 0.00000 -0.00235 -0.00233 1.16587 D58 -2.06668 -0.00008 0.00000 -0.00371 -0.00367 -2.07035 D59 -0.24111 0.00026 0.00000 0.01283 0.01279 -0.22832 D60 -2.57629 0.00017 0.00000 0.00823 0.00837 -2.56792 D61 2.27458 0.00046 0.00000 0.02287 0.02277 2.29736 D62 -0.06059 0.00037 0.00000 0.01827 0.01835 -0.04225 D63 3.12888 -0.00004 0.00000 -0.00208 -0.00209 3.12679 D64 -0.20825 0.00003 0.00000 0.00160 0.00161 -0.20664 D65 -0.02835 -0.00002 0.00000 -0.00086 -0.00086 -0.02921 D66 2.91771 0.00006 0.00000 0.00282 0.00284 2.92055 D67 -2.85164 0.00002 0.00000 0.00110 0.00110 -2.85053 D68 0.45645 0.00002 0.00000 0.00114 0.00113 0.45757 D69 0.48205 -0.00008 0.00000 -0.00374 -0.00373 0.47833 D70 -2.49305 -0.00007 0.00000 -0.00370 -0.00370 -2.49675 D71 -0.24920 -0.00005 0.00000 -0.00238 -0.00239 -0.25159 D72 2.71514 -0.00008 0.00000 -0.00384 -0.00385 2.71128 D73 2.80028 -0.00008 0.00000 -0.00410 -0.00415 2.79614 D74 -0.24533 0.00003 0.00000 0.00140 0.00143 -0.24390 D75 -0.05666 -0.00007 0.00000 -0.00332 -0.00341 -0.06007 D76 3.07116 -0.00013 0.00000 -0.00639 -0.00648 3.06468 D77 1.27874 0.00014 0.00000 0.00667 0.00676 1.28551 D78 -1.87662 0.00007 0.00000 0.00361 0.00369 -1.87293 D79 -2.67838 0.00009 0.00000 0.00421 0.00423 -2.67416 D80 0.44944 0.00002 0.00000 0.00115 0.00115 0.45059 D81 0.00737 0.00001 0.00000 0.00046 0.00044 0.00782 D82 3.13908 0.00002 0.00000 0.00081 0.00080 3.13988 D83 -3.12267 -0.00001 0.00000 -0.00051 -0.00052 -3.12318 D84 0.00904 -0.00000 0.00000 -0.00016 -0.00016 0.00888 D85 -2.96126 0.00001 0.00000 0.00049 0.00050 -2.96076 D86 0.18058 0.00002 0.00000 0.00108 0.00108 0.18166 D87 0.19064 0.00000 0.00000 0.00010 0.00010 0.19074 D88 -2.95071 0.00001 0.00000 0.00068 0.00068 -2.95003 D89 -3.13147 -0.00002 0.00000 -0.00087 -0.00088 -3.13235 D90 0.02111 0.00001 0.00000 0.00034 0.00034 0.02144 D91 0.00988 -0.00003 0.00000 -0.00145 -0.00146 0.00842 D92 -3.12073 -0.00000 0.00000 -0.00024 -0.00024 -3.12097 D93 3.13508 -0.00003 0.00000 -0.00133 -0.00135 3.13374 D94 -0.00726 0.00003 0.00000 0.00134 0.00133 -0.00593 D95 -0.00627 -0.00002 0.00000 -0.00076 -0.00078 -0.00705 D96 3.13457 0.00004 0.00000 0.00191 0.00191 3.13647 D97 -0.00641 0.00004 0.00000 0.00221 0.00220 -0.00421 D98 -3.14140 0.00002 0.00000 0.00112 0.00112 -3.14029 D99 3.12437 0.00002 0.00000 0.00109 0.00109 3.12546 D100 -0.01062 0.00000 0.00000 0.00001 0.00000 -0.01062 D101 -0.00076 -0.00001 0.00000 -0.00070 -0.00071 -0.00147 D102 -3.13896 -0.00002 0.00000 -0.00093 -0.00094 -3.13990 D103 3.13425 0.00001 0.00000 0.00033 0.00032 3.13458 D104 -0.00395 0.00000 0.00000 0.00010 0.00009 -0.00385 D105 0.00431 -0.00003 0.00000 -0.00149 -0.00149 0.00282 D106 -3.13920 -0.00002 0.00000 -0.00091 -0.00092 -3.14011 D107 -3.14067 -0.00003 0.00000 -0.00126 -0.00126 3.14125 D108 -0.00100 -0.00001 0.00000 -0.00068 -0.00069 -0.00169 D109 -0.00074 0.00005 0.00000 0.00225 0.00224 0.00150 D110 -3.14157 -0.00001 0.00000 -0.00045 -0.00045 3.14116 D111 -3.14041 0.00003 0.00000 0.00166 0.00165 -3.13876 D112 0.00194 -0.00002 0.00000 -0.00104 -0.00104 0.00090 Item Value Threshold Converged? Maximum Force 0.001012 0.000002 NO RMS Force 0.000243 0.000001 NO Maximum Displacement 0.312865 0.000006 NO RMS Displacement 0.054389 0.000004 NO Predicted change in Energy=-6.793796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733031 5.250918 7.356524 2 9 0 -1.062135 8.052154 3.823190 3 9 0 4.013223 9.555166 4.055042 4 8 0 3.138283 5.627629 4.865043 5 1 0 3.315638 5.438562 3.947566 6 7 0 5.128237 7.501042 0.918081 7 7 0 4.344988 6.040826 2.440024 8 7 0 4.931613 7.104300 3.046014 9 7 0 2.070082 7.528069 8.492533 10 7 0 -0.570741 9.375263 15.402674 11 6 0 4.480801 6.322469 1.164169 12 6 0 5.391668 7.964843 2.136982 13 6 0 4.957615 7.183661 4.501962 14 6 0 3.571340 6.910099 5.048591 15 6 0 2.467359 8.010574 4.928447 16 6 0 1.106182 7.557218 4.588657 17 6 0 0.183439 8.448021 4.155462 18 6 0 0.454000 9.871366 4.272383 19 6 0 1.765568 10.245219 4.259147 20 6 0 2.744819 9.335446 4.433076 21 6 0 3.121044 7.533937 6.292144 22 6 0 2.342785 6.884599 7.382741 23 6 0 1.072173 5.471094 8.919376 24 6 0 1.347846 6.730921 9.374685 25 6 0 0.938462 7.288038 10.682418 26 6 0 0.399670 6.455074 11.687040 27 6 0 0.010652 6.980951 12.897482 28 6 0 0.161591 8.365758 13.125812 29 6 0 0.702325 9.212376 12.141182 30 6 0 1.085684 8.673997 10.934993 31 6 0 -0.237565 8.911698 14.376351 32 1 0 4.106574 5.662730 0.399006 33 1 0 5.890420 8.883061 2.397378 34 1 0 0.852573 6.516618 4.701374 35 1 0 -0.374366 10.531010 4.520138 36 1 0 3.765148 8.313466 6.671432 37 1 0 0.523857 4.680890 9.397458 38 1 0 0.294343 5.395370 11.528557 39 1 0 -0.399620 6.337398 13.661837 40 1 0 0.815523 10.272566 12.325669 41 1 0 1.500936 9.313114 10.172821 42 1 0 5.330552 8.163976 4.789600 43 1 0 5.619382 6.424508 4.895937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.305122 0.000000 3 F 5.884353 5.298308 0.000000 4 O 2.885155 4.960573 4.104531 0.000000 5 H 3.763090 5.100121 4.176674 0.953396 0.000000 6 N 7.618663 6.860328 3.911931 4.800844 4.088657 7 N 5.623010 5.932585 3.881873 2.739997 1.922229 8 N 5.678595 6.117798 2.805053 2.950501 2.489750 9 N 2.567009 5.646964 5.251309 4.232188 5.155014 10 N 9.330495 11.665185 12.239847 11.783179 12.720891 11 C 6.858842 6.386418 4.361892 3.997702 3.144232 12 C 6.927815 6.671019 2.847488 4.240593 3.737674 13 C 4.720377 6.119837 2.591457 2.421371 2.459434 14 C 3.385087 4.926965 2.859857 1.366001 1.855549 15 C 3.748399 3.698736 2.353359 2.476406 2.880443 16 C 3.656917 2.352127 3.567552 2.815872 3.127522 17 C 4.782206 1.348543 3.987870 4.145988 4.348648 18 C 5.700560 2.410388 3.579845 5.056276 5.286230 19 C 5.876890 3.604927 2.360040 4.855265 5.060015 20 C 5.123830 4.063459 1.341654 3.753574 3.968282 21 C 2.876049 4.885004 3.144198 2.381371 3.150478 22 C 1.743961 5.062318 4.582126 2.924311 3.851998 23 C 1.711058 6.098217 6.999369 4.553124 5.454639 24 C 2.532144 6.194575 6.586289 4.975921 5.915743 25 C 3.980298 7.185768 7.649585 6.437238 7.377653 26 C 4.688412 8.156449 8.995317 7.397588 8.332804 27 C 6.054901 9.200061 10.041709 8.725460 9.664517 28 C 6.742132 9.388004 9.926159 9.197737 10.136897 29 C 6.296702 8.581866 8.744439 8.469150 9.391827 30 C 4.994194 7.455036 7.528657 7.094915 8.016537 31 C 8.158586 10.620166 11.180907 10.613503 11.551947 32 H 7.362768 6.644542 5.341009 4.569935 3.642542 33 H 7.420880 7.145724 2.592960 4.925593 4.571341 34 H 3.070346 2.606757 4.431730 2.457958 2.792333 35 H 6.353391 2.665238 4.518797 6.041590 6.314824 36 H 3.738723 5.611010 2.906692 3.296927 3.985797 37 H 2.439764 6.704718 8.029673 5.317361 6.170043 38 H 4.415490 8.262640 9.326705 7.248749 8.160975 39 H 6.744303 10.008910 11.050689 9.508108 10.439258 40 H 7.123986 8.985988 8.896248 9.090193 9.990534 41 H 4.948417 6.962554 6.617960 6.666049 7.553747 42 H 5.293124 6.466290 2.051912 3.353326 3.492389 43 H 4.747159 6.960078 3.617716 2.606113 2.679315 6 7 8 9 10 6 N 0.000000 7 N 2.249894 0.000000 8 N 2.173514 1.357325 0.000000 9 N 8.168560 6.634753 6.167050 0.000000 10 N 15.677835 14.258793 13.715693 7.624705 0.000000 11 C 1.367029 1.313611 2.087063 7.808326 15.413392 12 C 1.330499 2.211158 1.333613 7.184478 14.612262 13 C 3.601951 2.435770 1.458341 4.937724 12.417381 14 C 4.453567 2.856360 2.428656 3.807413 11.421073 15 C 4.839725 3.687499 3.230702 3.618473 10.990990 16 C 5.445476 4.172041 4.149555 4.021219 11.093256 17 C 5.985686 5.104489 5.057828 4.818290 11.310541 18 C 6.222401 5.759372 5.404596 5.090425 11.188369 19 C 5.477296 5.257332 4.621786 5.039562 11.418991 20 C 4.626112 4.169811 3.418190 4.494560 11.459782 21 C 5.736764 4.308858 3.741672 2.438496 10.001075 22 C 7.066157 5.399187 5.055442 1.311510 8.888834 23 C 9.197449 7.281340 7.215194 2.325761 7.744343 24 C 9.295085 7.586081 7.282505 1.391137 6.856397 25 C 10.627411 9.005388 8.619378 2.476646 5.377269 26 C 11.807788 10.062029 9.778922 3.761179 4.824432 27 C 13.037110 11.359082 11.012833 4.893278 3.513792 28 C 13.207725 11.708637 11.222598 5.080486 2.596057 29 C 12.185046 10.836983 10.249533 4.245031 3.504934 30 C 10.865385 9.472125 8.915779 2.871899 4.816191 31 C 14.557019 13.104106 12.584261 6.469852 1.174410 32 H 2.166247 2.089390 3.124975 8.551723 16.148382 33 H 2.163150 3.235503 2.122269 7.319965 14.530196 34 H 5.793419 4.187725 4.441189 4.108315 11.167610 35 H 7.241144 6.838197 6.486047 5.547333 10.945497 36 H 5.968174 4.837967 3.995795 2.608928 9.806219 37 H 10.052532 8.053344 8.101979 3.363945 7.700513 38 H 11.848316 9.971248 9.817243 4.113284 5.621095 39 H 13.939677 12.187221 11.904028 5.851396 3.505484 40 H 12.506555 11.317718 10.634477 4.878434 3.492111 41 H 10.104015 8.865249 8.212172 2.516680 5.625574 42 H 3.933074 3.316567 2.078980 4.974611 12.203681 43 H 4.150119 2.793350 2.087428 5.172125 12.546558 11 12 13 14 15 11 C 0.000000 12 C 2.115050 0.000000 13 C 3.479924 2.528197 0.000000 14 C 4.032513 3.592150 1.515057 0.000000 15 C 4.590581 4.043013 2.658393 1.563411 0.000000 16 C 4.963846 4.954014 3.870478 2.589846 1.474378 17 C 5.650940 5.606547 4.950902 3.826324 2.450542 18 C 6.202482 5.707480 5.249668 4.369142 2.818968 19 C 5.686769 4.780408 4.429589 3.873894 2.436003 20 C 4.772569 3.762500 3.087295 2.635204 1.441410 21 C 5.441757 4.754660 2.588521 1.462315 1.585609 22 C 6.599828 6.162840 3.902007 2.637850 2.703127 23 C 8.513919 8.418889 6.127242 4.826961 4.931837 24 C 8.797432 8.382088 6.081023 4.867352 4.760236 25 C 10.201840 9.659896 7.373094 6.230160 5.997313 26 C 11.287338 10.881316 8.539967 7.371264 7.236953 27 C 12.573244 12.071112 9.746707 8.619084 8.402443 28 C 12.880664 12.176568 9.938309 8.887453 8.522881 29 C 11.963413 11.118916 8.976684 7.989779 7.522181 30 C 10.607804 9.820865 7.654857 6.628691 6.199012 31 C 14.266353 13.505071 11.290684 10.272354 9.868714 32 H 1.077393 3.157809 4.457775 4.843661 5.358660 33 H 3.172454 1.076886 2.861356 4.037281 4.345675 34 H 5.070853 5.410808 4.163663 2.768949 2.211561 35 H 7.248931 6.746243 6.295642 5.381343 3.820303 36 H 5.899676 4.829942 2.721220 2.154209 2.194082 37 H 9.281122 9.337796 7.063140 5.759268 5.902207 38 H 11.216349 10.990296 8.620739 7.417755 7.424469 39 H 13.416797 13.000380 10.645160 9.501817 9.342975 40 H 12.394217 11.405088 9.375961 8.476826 7.909745 41 H 9.948837 9.029415 6.974370 6.026506 5.489447 42 H 4.154152 2.660784 1.087582 2.175802 2.870660 43 H 3.902931 3.168015 1.081418 2.110350 3.528726 16 17 18 19 20 16 C 0.000000 17 C 1.353751 0.000000 18 C 2.425005 1.453542 0.000000 19 C 2.787242 2.396624 1.363874 0.000000 20 C 2.423104 2.724934 2.358153 1.347913 0.000000 21 C 2.638575 3.745729 4.081193 3.649855 2.615935 22 C 3.128659 4.185976 4.707719 4.624261 3.856009 23 C 4.807099 5.687426 6.429547 6.707518 6.152873 24 C 4.862842 5.616455 6.057627 6.220411 5.758002 25 C 6.102009 6.672089 6.927975 7.119511 6.819757 26 C 7.218097 7.793796 8.164015 8.450116 8.149617 27 C 8.400527 8.865950 9.107327 9.399788 9.201385 28 C 8.627225 8.970754 8.985297 9.204502 9.120144 29 C 7.742305 8.038980 7.900249 8.020207 7.975075 30 C 6.443881 6.843037 6.798757 6.891872 6.742787 31 C 9.971922 10.240059 10.172974 10.399453 10.389557 32 H 5.490411 6.104081 6.786528 6.432745 5.622895 33 H 5.426646 5.987466 5.834985 4.726104 3.774059 34 H 1.076973 2.115674 3.405470 3.864142 3.405639 35 H 3.322674 2.187003 1.087522 2.174652 3.341597 36 H 3.461209 4.379138 4.375636 3.680912 2.663786 37 H 5.633554 6.464184 7.294677 7.675014 7.158397 38 H 7.314020 7.980822 8.527139 8.861708 8.477906 39 H 9.277823 9.755299 10.068736 10.410076 10.200285 40 H 8.204813 8.395283 8.071374 8.122322 8.178839 41 H 5.867017 6.220353 6.018545 5.992527 5.873024 42 H 4.272451 5.193803 5.192635 4.161979 2.861026 43 H 4.663306 5.847425 6.241059 5.463992 4.117148 21 22 23 24 25 21 C 0.000000 22 C 1.488867 0.000000 23 C 3.918614 2.444115 0.000000 24 C 3.645699 2.231897 1.367650 0.000000 25 C 4.909036 3.608706 2.535248 1.479236 0.000000 26 C 6.137973 4.742065 3.013376 2.514381 1.411875 27 C 7.321941 5.988364 4.385410 3.776335 2.421083 28 C 7.493284 6.319360 5.186747 4.260381 2.781220 29 C 6.548175 5.545486 4.951163 3.771978 2.426279 30 C 5.196005 4.171420 3.784373 2.505760 1.416457 31 C 8.861877 7.725148 6.582685 5.682075 4.202910 32 H 6.261132 7.305920 9.046603 9.450631 10.882423 33 H 4.965761 6.436878 8.797356 8.599389 9.783040 34 H 2.951516 3.089640 4.351194 4.704366 6.031199 35 H 4.933593 5.373428 6.859192 6.401040 7.086189 36 H 1.079998 2.137928 4.514914 3.956687 5.012950 37 H 4.952598 3.496272 1.074074 2.209548 2.936024 38 H 6.323269 4.858160 2.723707 2.744583 2.170953 39 H 8.254644 6.873665 5.040594 4.646307 3.401635 40 H 7.015621 6.184124 5.892608 4.640573 3.409222 41 H 4.566165 3.793539 4.063998 2.707060 2.162637 42 H 2.745272 4.157876 6.514634 6.240080 7.401556 43 H 3.069515 4.139077 6.146070 6.196700 7.492667 26 27 28 29 30 26 C 0.000000 27 C 1.375883 0.000000 28 C 2.403635 1.411598 0.000000 29 C 2.810794 2.455537 1.406646 0.000000 30 C 2.441272 2.805969 2.397633 1.375394 0.000000 31 C 3.697765 2.444678 1.421697 2.443314 3.694649 32 H 11.907504 13.218404 13.595619 12.730577 11.366641 33 H 11.060798 12.183673 12.173182 11.043843 9.798982 34 H 7.000603 8.252311 8.652626 7.914571 6.600503 35 H 8.281115 9.106649 8.890061 7.808864 6.835979 36 H 6.319524 7.391586 7.392386 6.333015 5.048511 37 H 2.899195 4.219458 5.254533 5.300400 4.315619 38 H 1.076654 2.113884 3.375212 3.887326 3.424608 39 H 2.133668 1.080149 2.171756 3.433974 3.886065 40 H 3.892817 3.436498 2.168818 1.082059 2.135975 41 H 3.416729 3.883776 3.378089 2.126587 1.077874 42 H 8.649197 9.769270 9.810775 8.750165 7.486313 43 H 8.565360 9.787350 10.064133 9.189300 7.879392 31 32 33 34 35 31 C 0.000000 32 H 14.993116 0.000000 33 H 13.455437 4.188810 0.000000 34 H 10.026465 5.461504 6.023981 0.000000 35 H 9.989285 7.795044 6.816846 4.201615 0.000000 36 H 8.703181 6.818087 4.807157 3.948783 5.165380 37 H 6.577908 9.735092 9.770330 5.052837 7.669352 38 H 4.556031 11.767392 11.263148 6.941128 8.714351 39 H 2.676530 14.023682 13.150400 9.049310 10.057717 40 H 2.676985 13.203292 11.236381 8.499318 7.899933 41 H 4.566529 10.753702 8.939240 6.178794 6.078886 42 H 11.111652 5.199199 2.559933 4.772198 6.182358 43 H 11.417889 4.805339 3.515784 4.771667 7.275273 36 37 38 39 40 36 H 0.000000 37 H 5.579677 0.000000 38 H 6.644806 2.259368 0.000000 39 H 8.373524 4.667093 2.433081 0.000000 40 H 6.671488 6.318728 4.969312 4.329834 0.000000 41 H 4.287852 4.797225 4.317709 4.963893 2.454607 42 H 2.452372 7.514556 8.856756 10.718575 9.034599 43 H 3.187276 7.019136 8.567778 10.633766 9.648084 41 42 43 41 H 0.000000 42 H 6.705635 0.000000 43 H 7.290483 1.766488 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3308319 0.0639468 0.0615597 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.1798048826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2866.1456111625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.16D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.045277 0.015680 -0.012551 Rot= 0.999997 -0.000332 0.000450 0.002213 Ang= -0.26 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3344 3235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3258 346. Error on total polarization charges = 0.01000 SCF Done: E(RwB97XD) = -1754.30799484 A.U. after 14 cycles NFock= 14 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 0.001206334 -0.001687139 -0.004695621 2 9 0.004695776 0.000476704 0.001440962 3 9 0.001497232 0.016584420 -0.004653787 4 8 -0.003581050 0.001074316 0.016977890 5 1 0.002092357 -0.010955244 -0.023766583 6 7 -0.001287794 -0.002695743 0.000685227 7 7 0.001022790 0.002304258 0.007101006 8 7 0.000515684 -0.003710523 0.013109047 9 7 -0.002661597 -0.009551496 -0.002836504 10 7 0.009263671 -0.013130135 -0.027865433 11 6 0.007415753 0.013335228 -0.002863462 12 6 -0.004949677 -0.010222671 -0.013295611 13 6 -0.000612611 0.000470683 -0.003257796 14 6 0.001299082 0.002750541 0.006887713 15 6 -0.011762317 -0.010025602 0.005575548 16 6 -0.005010458 0.006275630 -0.002408346 17 6 0.001174628 0.000551272 0.001601603 18 6 0.010509322 -0.006189933 -0.000332498 19 6 -0.000924964 -0.004416707 0.000321477 20 6 -0.010121435 0.011989344 -0.003267631 21 6 -0.002172314 0.000281905 0.008269572 22 6 -0.002324432 0.002655318 0.005426770 23 6 0.004811103 0.006998830 -0.004157994 24 6 0.003776680 0.007476305 -0.002065218 25 6 -0.000194448 0.005367000 0.003707772 26 6 0.006090691 0.008840024 -0.011589772 27 6 0.001567103 0.014814719 0.002394598 28 6 0.001454419 -0.006487146 -0.005837234 29 6 -0.004698031 -0.006234660 0.009260604 30 6 -0.000396323 -0.017822725 -0.007107839 31 6 -0.012002155 0.017194465 0.035817978 32 1 -0.000155859 -0.000080407 -0.002508239 33 1 0.000873166 0.001308697 -0.000896151 34 1 -0.001245208 -0.003686171 0.000490927 35 1 0.000182224 0.000942654 -0.000268287 36 1 0.001267140 0.002538902 0.003397889 37 1 -0.002152727 -0.003004151 0.001884670 38 1 0.000040577 -0.005067235 -0.002035974 39 1 -0.001082827 -0.000126857 0.002769917 40 1 -0.000434014 0.000980113 0.001542601 41 1 0.001696806 0.000816932 -0.003925374 42 1 0.000548206 -0.004564012 -0.000442988 43 1 0.004769501 -0.006369703 0.001414570 ------------------------------------------------------------------- Cartesian Forces: Max 0.035817978 RMS 0.007596872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032162096 RMS 0.005734167 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 57 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03642223 RMS(Int)= 0.00036126 Iteration 2 RMS(Cart)= 0.00054454 RMS(Int)= 0.00002263 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29561 -0.00214 0.00000 -0.00333 -0.00331 3.29229 R2 3.23343 0.00052 0.00000 0.00081 0.00080 3.23424 R3 2.54838 -0.00483 0.00000 -0.00751 -0.00751 2.54087 R4 2.53536 0.00544 0.00000 0.00846 0.00846 2.54382 R5 1.80166 0.02543 0.00000 0.03954 0.03954 1.84120 R6 2.58137 0.01066 0.00000 0.01658 0.01658 2.59794 R7 2.58331 -0.01078 0.00000 -0.01676 -0.01677 2.56654 R8 2.51428 -0.00613 0.00000 -0.00954 -0.00955 2.50473 R9 2.56497 -0.00531 0.00000 -0.00825 -0.00824 2.55674 R10 2.48236 0.00837 0.00000 0.01301 0.01301 2.49538 R11 2.52016 0.00660 0.00000 0.01026 0.01027 2.53043 R12 2.75587 -0.00140 0.00000 -0.00218 -0.00218 2.75369 R13 2.47839 -0.01085 0.00000 -0.01687 -0.01686 2.46154 R14 2.62887 -0.01267 0.00000 -0.01969 -0.01970 2.60917 R15 2.21931 -0.03216 0.00000 -0.05000 -0.05000 2.16931 R16 2.03598 0.00189 0.00000 0.00293 0.00293 2.03891 R17 2.03502 0.00130 0.00000 0.00202 0.00202 2.03704 R18 2.86304 0.00594 0.00000 0.00923 0.00923 2.87228 R19 2.05523 -0.00404 0.00000 -0.00629 -0.00629 2.04895 R20 2.04358 0.00791 0.00000 0.01229 0.01229 2.05587 R21 2.95442 0.01786 0.00000 0.02776 0.02770 2.98212 R22 2.76337 0.00263 0.00000 0.00409 0.00412 2.76750 R23 2.78617 0.00062 0.00000 0.00097 0.00095 2.78712 R24 2.72387 0.02578 0.00000 0.04008 0.04007 2.76394 R25 2.99637 -0.00068 0.00000 -0.00106 -0.00104 2.99533 R26 2.55822 -0.00839 0.00000 -0.01304 -0.01304 2.54518 R27 2.03518 0.00391 0.00000 0.00607 0.00607 2.04126 R28 2.74680 -0.00590 0.00000 -0.00917 -0.00915 2.73765 R29 2.57735 -0.01018 0.00000 -0.01582 -0.01581 2.56154 R30 2.05512 0.00037 0.00000 0.00058 0.00058 2.05570 R31 2.54719 -0.00930 0.00000 -0.01446 -0.01446 2.53273 R32 2.81355 -0.00979 0.00000 -0.01522 -0.01522 2.79834 R33 2.04090 0.00378 0.00000 0.00588 0.00588 2.04678 R34 2.58448 -0.00012 0.00000 -0.00018 -0.00020 2.58429 R35 2.02971 0.00415 0.00000 0.00645 0.00645 2.03615 R36 2.79535 -0.00321 0.00000 -0.00500 -0.00500 2.79036 R37 2.66806 -0.00976 0.00000 -0.01518 -0.01518 2.65288 R38 2.67672 -0.01436 0.00000 -0.02233 -0.02233 2.65439 R39 2.60004 0.00977 0.00000 0.01519 0.01519 2.61524 R40 2.03458 0.00528 0.00000 0.00821 0.00821 2.04279 R41 2.66753 -0.01006 0.00000 -0.01565 -0.01564 2.65189 R42 2.04119 0.00245 0.00000 0.00380 0.00380 2.04499 R43 2.65818 -0.00634 0.00000 -0.00986 -0.00986 2.64831 R44 2.68662 0.00933 0.00000 0.01450 0.01450 2.70112 R45 2.59912 0.01048 0.00000 0.01630 0.01629 2.61541 R46 2.04479 0.00118 0.00000 0.00183 0.00183 2.04663 R47 2.03689 0.00391 0.00000 0.00609 0.00609 2.04297 A1 1.57156 -0.00748 0.00000 -0.01163 -0.01162 1.55995 A2 1.83021 0.01173 0.00000 0.01823 0.01823 1.84845 A3 1.80225 -0.00375 0.00000 -0.00583 -0.00587 1.79638 A4 1.79359 -0.00034 0.00000 -0.00053 -0.00051 1.79309 A5 1.92874 -0.00728 0.00000 -0.01132 -0.01130 1.91744 A6 2.08986 0.00157 0.00000 0.00243 0.00242 2.09229 A7 2.26431 0.00572 0.00000 0.00890 0.00889 2.27320 A8 1.94271 0.00090 0.00000 0.00139 0.00140 1.94411 A9 1.99178 0.00385 0.00000 0.00599 0.00598 1.99776 A10 2.17073 -0.00362 0.00000 -0.00563 -0.00562 2.16511 A11 2.12068 -0.00024 0.00000 -0.00037 -0.00036 2.12031 A12 1.90839 0.00752 0.00000 0.01169 0.01169 1.92009 A13 2.22743 -0.00503 0.00000 -0.00782 -0.00782 2.21961 A14 2.14736 -0.00249 0.00000 -0.00387 -0.00387 2.14349 A15 1.91141 0.00484 0.00000 0.00752 0.00752 1.91893 A16 1.89569 -0.00126 0.00000 -0.00196 -0.00197 1.89372 A17 1.91391 -0.00262 0.00000 -0.00407 -0.00406 1.90985 A18 1.96177 0.00049 0.00000 0.00077 0.00076 1.96253 A19 1.87730 -0.00186 0.00000 -0.00290 -0.00289 1.87441 A20 1.90347 0.00030 0.00000 0.00046 0.00046 1.90393 A21 1.99448 -0.00782 0.00000 -0.01215 -0.01212 1.98236 A22 2.01160 -0.00478 0.00000 -0.00743 -0.00745 2.00415 A23 2.00112 0.00224 0.00000 0.00348 0.00347 2.00460 A24 2.08437 0.01416 0.00000 0.02201 0.02202 2.10639 A25 2.10779 0.00390 0.00000 0.00607 0.00602 2.11381 A26 2.04114 -0.00838 0.00000 -0.01303 -0.01305 2.02809 A27 2.13823 0.01461 0.00000 0.02271 0.02274 2.16097 A28 1.96182 -0.00502 0.00000 -0.00780 -0.00779 1.95403 A29 2.07874 -0.00131 0.00000 -0.00204 -0.00201 2.07673 A30 2.08577 0.00471 0.00000 0.00732 0.00726 2.09304 A31 2.09520 0.00135 0.00000 0.00210 0.00208 2.09728 A32 2.08333 -0.00038 0.00000 -0.00058 -0.00057 2.08276 A33 2.10457 -0.00099 0.00000 -0.00153 -0.00152 2.10304 A34 2.11210 -0.00205 0.00000 -0.00319 -0.00319 2.10891 A35 2.07054 0.00062 0.00000 0.00096 0.00096 2.07149 A36 2.08488 0.00127 0.00000 0.00197 0.00199 2.08687 A37 2.03380 0.00445 0.00000 0.00692 0.00695 2.04075 A38 2.06065 -0.00150 0.00000 -0.00233 -0.00234 2.05831 A39 2.17540 -0.00284 0.00000 -0.00442 -0.00443 2.17097 A40 2.10874 0.00271 0.00000 0.00421 0.00422 2.11296 A41 2.01456 0.02313 0.00000 0.03596 0.03598 2.05054 A42 2.14116 -0.01832 0.00000 -0.02848 -0.02847 2.11269 A43 2.12337 -0.00472 0.00000 -0.00734 -0.00737 2.11600 A44 2.21158 -0.01153 0.00000 -0.01792 -0.01801 2.19357 A45 2.00747 0.00976 0.00000 0.01518 0.01515 2.02262 A46 2.14789 -0.01057 0.00000 -0.01643 -0.01651 2.13138 A47 1.90810 0.00756 0.00000 0.01176 0.01169 1.91979 A48 1.94904 0.00083 0.00000 0.00130 0.00139 1.95043 A49 1.98191 0.00594 0.00000 0.00924 0.00926 1.99117 A50 2.18989 -0.00124 0.00000 -0.00192 -0.00193 2.18796 A51 2.11128 -0.00471 0.00000 -0.00732 -0.00733 2.10395 A52 1.92278 0.00232 0.00000 0.00361 0.00359 1.92637 A53 2.10489 -0.00109 0.00000 -0.00170 -0.00169 2.10319 A54 2.25547 -0.00123 0.00000 -0.00191 -0.00190 2.25357 A55 2.00577 -0.00168 0.00000 -0.00261 -0.00263 2.00314 A56 2.08113 -0.00176 0.00000 -0.00274 -0.00273 2.07840 A57 2.19625 0.00344 0.00000 0.00535 0.00536 2.20161 A58 2.10885 0.00271 0.00000 0.00421 0.00422 2.11307 A59 2.09139 -0.00112 0.00000 -0.00174 -0.00174 2.08964 A60 2.08294 -0.00159 0.00000 -0.00247 -0.00247 2.08047 A61 2.10412 0.00128 0.00000 0.00198 0.00199 2.10610 A62 2.10979 -0.00204 0.00000 -0.00318 -0.00318 2.10662 A63 2.06921 0.00077 0.00000 0.00119 0.00119 2.07040 A64 2.07948 0.00244 0.00000 0.00379 0.00380 2.08327 A65 2.09696 0.00051 0.00000 0.00080 0.00079 2.09776 A66 2.10673 -0.00295 0.00000 -0.00459 -0.00459 2.10214 A67 2.11569 -0.00576 0.00000 -0.00895 -0.00895 2.10674 A68 2.08171 0.00306 0.00000 0.00476 0.00476 2.08647 A69 2.08578 0.00270 0.00000 0.00420 0.00420 2.08997 A70 2.07764 0.00292 0.00000 0.00454 0.00454 2.08218 A71 2.10665 -0.00295 0.00000 -0.00459 -0.00459 2.10206 A72 2.09889 0.00004 0.00000 0.00006 0.00006 2.09895 A73 2.10647 0.00071 0.00000 0.00111 0.00111 2.10757 A74 2.08763 -0.00230 0.00000 -0.00357 -0.00357 2.08406 A75 2.08909 0.00159 0.00000 0.00247 0.00247 2.09155 A76 3.15227 -0.00095 0.00000 -0.00148 -0.00148 3.15079 A77 3.13355 0.00051 0.00000 0.00079 0.00079 3.13434 D1 0.00784 -0.00013 0.00000 -0.00019 -0.00019 0.00764 D2 3.13367 -0.00011 0.00000 -0.00016 -0.00016 3.13351 D3 -0.00850 0.00009 0.00000 0.00014 0.00014 -0.00836 D4 3.12356 0.00003 0.00000 0.00005 0.00005 3.12361 D5 -0.84156 -0.00298 0.00000 -0.00463 -0.00465 -0.84620 D6 1.67112 0.00457 0.00000 0.00710 0.00710 1.67822 D7 2.90156 -0.00193 0.00000 -0.00301 -0.00300 2.89856 D8 -0.00797 -0.00008 0.00000 -0.00012 -0.00012 -0.00809 D9 3.13581 -0.00004 0.00000 -0.00007 -0.00007 3.13574 D10 0.00549 0.00005 0.00000 0.00008 0.00008 0.00556 D11 -3.13273 -0.00016 0.00000 -0.00024 -0.00024 -3.13297 D12 -0.00310 -0.00005 0.00000 -0.00007 -0.00007 -0.00317 D13 3.11594 0.00030 0.00000 0.00046 0.00046 3.11640 D14 0.00691 0.00011 0.00000 0.00017 0.00017 0.00708 D15 -3.13680 0.00007 0.00000 0.00011 0.00011 -3.13669 D16 -0.00167 0.00001 0.00000 0.00002 0.00002 -0.00165 D17 3.13673 0.00020 0.00000 0.00031 0.00031 3.13704 D18 -3.11780 -0.00028 0.00000 -0.00043 -0.00043 -3.11823 D19 0.02060 -0.00009 0.00000 -0.00014 -0.00014 0.02046 D20 -0.84766 0.00161 0.00000 0.00251 0.00251 -0.84515 D21 -2.99606 -0.00125 0.00000 -0.00194 -0.00194 -2.99800 D22 1.20852 0.00067 0.00000 0.00104 0.00103 1.20955 D23 2.26647 0.00183 0.00000 0.00284 0.00284 2.26931 D24 0.11807 -0.00104 0.00000 -0.00161 -0.00161 0.11646 D25 -1.96053 0.00088 0.00000 0.00137 0.00136 -1.95917 D26 -0.00479 0.00013 0.00000 0.00020 0.00020 -0.00459 D27 -3.13141 0.00008 0.00000 0.00012 0.00012 -3.13129 D28 -0.00200 -0.00009 0.00000 -0.00014 -0.00014 -0.00214 D29 -3.13474 -0.00006 0.00000 -0.00010 -0.00010 -3.13484 D30 1.17882 -0.00026 0.00000 -0.00041 -0.00042 1.17840 D31 -1.30565 -0.00037 0.00000 -0.00057 -0.00052 -1.30618 D32 -2.60446 -0.00237 0.00000 -0.00369 -0.00373 -2.60819 D33 -2.99560 0.00181 0.00000 0.00282 0.00281 -2.99278 D34 0.80312 0.00171 0.00000 0.00266 0.00271 0.80583 D35 -0.49569 -0.00029 0.00000 -0.00046 -0.00049 -0.49618 D36 -0.90011 0.00125 0.00000 0.00195 0.00194 -0.89817 D37 2.89860 0.00115 0.00000 0.00179 0.00184 2.90044 D38 1.59980 -0.00086 0.00000 -0.00133 -0.00137 1.59843 D39 -0.03549 0.00032 0.00000 0.00050 0.00048 -0.03501 D40 -2.58728 0.00012 0.00000 0.00019 0.00023 -2.58705 D41 2.44286 -0.00057 0.00000 -0.00088 -0.00090 2.44195 D42 -0.10894 -0.00077 0.00000 -0.00119 -0.00115 -0.11009 D43 0.08119 0.00190 0.00000 0.00295 0.00297 0.08417 D44 2.68033 0.00094 0.00000 0.00146 0.00137 2.68170 D45 -2.41645 0.00743 0.00000 0.01156 0.01160 -2.40485 D46 0.18269 0.00647 0.00000 0.01006 0.01000 0.19268 D47 -2.86441 -0.00505 0.00000 -0.00786 -0.00787 -2.87228 D48 0.29141 -0.00442 0.00000 -0.00686 -0.00687 0.28454 D49 -0.25490 0.00182 0.00000 0.00283 0.00284 -0.25206 D50 2.90092 0.00246 0.00000 0.00383 0.00383 2.90476 D51 2.31170 0.00071 0.00000 0.00110 0.00109 2.31278 D52 -0.81567 0.00135 0.00000 0.00209 0.00208 -0.81359 D53 0.02228 -0.00270 0.00000 -0.00419 -0.00423 0.01805 D54 3.06925 -0.00260 0.00000 -0.00405 -0.00408 3.06517 D55 -2.55329 -0.00150 0.00000 -0.00232 -0.00233 -2.55562 D56 0.49368 -0.00140 0.00000 -0.00218 -0.00218 0.49149 D57 1.16587 0.00184 0.00000 0.00286 0.00288 1.16875 D58 -2.07035 0.00193 0.00000 0.00301 0.00303 -2.06732 D59 -0.22832 -0.00266 0.00000 -0.00413 -0.00415 -0.23247 D60 -2.56792 -0.00163 0.00000 -0.00253 -0.00245 -2.57037 D61 2.29736 -0.00723 0.00000 -0.01124 -0.01130 2.28606 D62 -0.04225 -0.00620 0.00000 -0.00964 -0.00960 -0.05184 D63 3.12679 0.00063 0.00000 0.00098 0.00098 3.12777 D64 -0.20664 -0.00027 0.00000 -0.00042 -0.00042 -0.20706 D65 -0.02921 -0.00001 0.00000 -0.00002 -0.00002 -0.02923 D66 2.92055 -0.00091 0.00000 -0.00141 -0.00142 2.91913 D67 -2.85053 0.00046 0.00000 0.00071 0.00071 -2.84982 D68 0.45757 0.00002 0.00000 0.00004 0.00004 0.45761 D69 0.47833 0.00163 0.00000 0.00254 0.00254 0.48087 D70 -2.49675 0.00120 0.00000 0.00186 0.00187 -2.49489 D71 -0.25159 0.00149 0.00000 0.00231 0.00232 -0.24927 D72 2.71128 0.00216 0.00000 0.00336 0.00337 2.71465 D73 2.79614 0.00140 0.00000 0.00218 0.00215 2.79829 D74 -0.24390 -0.00102 0.00000 -0.00158 -0.00157 -0.24546 D75 -0.06007 0.00137 0.00000 0.00213 0.00206 -0.05801 D76 3.06468 0.00148 0.00000 0.00230 0.00224 3.06691 D77 1.28551 -0.00158 0.00000 -0.00246 -0.00238 1.28313 D78 -1.87293 -0.00147 0.00000 -0.00228 -0.00220 -1.87514 D79 -2.67416 -0.00017 0.00000 -0.00026 -0.00027 -2.67442 D80 0.45059 -0.00005 0.00000 -0.00008 -0.00009 0.45050 D81 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D82 3.13988 -0.00006 0.00000 -0.00009 -0.00009 3.13979 D83 -3.12318 0.00006 0.00000 0.00010 0.00010 -3.12308 D84 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D85 -2.96076 0.00002 0.00000 0.00003 0.00003 -2.96072 D86 0.18166 0.00001 0.00000 0.00001 0.00001 0.18167 D87 0.19074 0.00008 0.00000 0.00013 0.00013 0.19087 D88 -2.95003 0.00007 0.00000 0.00011 0.00011 -2.94992 D89 -3.13235 0.00002 0.00000 0.00003 0.00003 -3.13232 D90 0.02144 0.00000 0.00000 0.00001 0.00001 0.02145 D91 0.00842 0.00003 0.00000 0.00005 0.00005 0.00847 D92 -3.12097 0.00002 0.00000 0.00003 0.00003 -3.12094 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D94 -0.00593 -0.00000 0.00000 -0.00000 -0.00000 -0.00593 D95 -0.00705 -0.00001 0.00000 -0.00002 -0.00002 -0.00707 D96 3.13647 -0.00002 0.00000 -0.00002 -0.00002 3.13645 D97 -0.00421 -0.00002 0.00000 -0.00003 -0.00003 -0.00424 D98 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D99 3.12546 -0.00002 0.00000 -0.00004 -0.00004 3.12542 D100 -0.01062 -0.00001 0.00000 -0.00001 -0.00001 -0.01063 D101 -0.00147 -0.00002 0.00000 -0.00002 -0.00002 -0.00149 D102 -3.13990 -0.00002 0.00000 -0.00003 -0.00003 -3.13993 D103 3.13458 -0.00002 0.00000 -0.00003 -0.00003 3.13455 D104 -0.00385 -0.00002 0.00000 -0.00004 -0.00004 -0.00389 D105 0.00282 0.00003 0.00000 0.00005 0.00005 0.00287 D106 -3.14011 0.00001 0.00000 0.00001 0.00001 -3.14010 D107 3.14125 0.00003 0.00000 0.00005 0.00005 3.14130 D108 -0.00169 0.00001 0.00000 0.00002 0.00002 -0.00167 D109 0.00150 -0.00002 0.00000 -0.00003 -0.00003 0.00147 D110 3.14116 -0.00002 0.00000 -0.00003 -0.00003 3.14113 D111 -3.13876 0.00001 0.00000 0.00001 0.00001 -3.13875 D112 0.00090 0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.032162 0.000002 NO RMS Force 0.005734 0.000001 NO Maximum Displacement 0.241137 0.000006 NO RMS Displacement 0.036568 0.000004 NO Predicted change in Energy=-6.146744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.738601 5.260906 7.323514 2 9 0 -1.074737 8.026286 3.879486 3 9 0 3.955107 9.682770 4.052943 4 8 0 3.121405 5.635115 4.871327 5 1 0 3.293093 5.426491 3.935219 6 7 0 5.174063 7.469056 0.919155 7 7 0 4.346571 6.035164 2.446523 8 7 0 4.950016 7.081767 3.055618 9 7 0 2.073306 7.526216 8.481374 10 7 0 -0.556627 9.374721 15.367251 11 6 0 4.502070 6.314766 1.165370 12 6 0 5.435391 7.925278 2.135863 13 6 0 4.966370 7.164132 4.510384 14 6 0 3.569988 6.920987 5.059227 15 6 0 2.456537 8.033883 4.949737 16 6 0 1.098064 7.565426 4.617509 17 6 0 0.163216 8.440974 4.200997 18 6 0 0.409944 9.863115 4.325011 19 6 0 1.703995 10.265960 4.301483 20 6 0 2.704633 9.387543 4.454472 21 6 0 3.125476 7.552333 6.303639 22 6 0 2.345784 6.893036 7.376123 23 6 0 1.075164 5.477166 8.886286 24 6 0 1.351940 6.733060 9.351377 25 6 0 0.943681 7.287644 10.657549 26 6 0 0.402474 6.463871 11.657182 27 6 0 0.012454 6.994240 12.874489 28 6 0 0.167053 8.369479 13.107127 29 6 0 0.711852 9.205015 12.122712 30 6 0 1.096006 8.661098 10.909419 31 6 0 -0.232577 8.921068 14.363766 32 1 0 4.119299 5.662599 0.395769 33 1 0 5.954557 8.834292 2.393065 34 1 0 0.858463 6.517690 4.725413 35 1 0 -0.428680 10.504934 4.586059 36 1 0 3.769451 8.329982 6.695661 37 1 0 0.521522 4.683445 9.360064 38 1 0 0.292124 5.400621 11.496304 39 1 0 -0.402710 6.351887 13.640056 40 1 0 0.830481 10.265565 12.307404 41 1 0 1.516874 9.297736 10.143699 42 1 0 5.360399 8.133112 4.795740 43 1 0 5.612905 6.385568 4.909637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.236748 0.000000 3 F 5.929790 5.298430 0.000000 4 O 2.839965 4.930421 4.212876 0.000000 5 H 3.731541 5.083304 4.309064 0.974319 0.000000 6 N 7.595665 6.936971 4.025793 4.816265 4.099605 7 N 5.584444 5.950506 4.004854 2.746041 1.922632 8 N 5.643018 6.153740 2.957992 2.955236 2.501805 9 N 2.565988 5.598002 5.272846 4.207994 5.154051 10 N 9.321655 11.578233 12.184589 11.733585 12.692526 11 C 6.831552 6.434011 4.469977 4.012764 3.150035 12 C 6.904843 6.740340 2.992526 4.252310 3.751141 13 C 4.685559 6.134844 2.752352 2.423235 2.479932 14 C 3.352140 4.918023 2.964519 1.374773 1.890392 15 C 3.720168 3.689904 2.401829 2.490439 2.920199 16 C 3.611587 2.340542 3.600635 2.807924 3.139859 17 C 4.727027 1.344568 3.992795 4.131957 4.353605 18 C 5.651254 2.403479 3.560158 5.052373 5.305480 19 C 5.846745 3.593825 2.338672 4.876321 5.106843 20 C 5.117983 4.057988 1.346132 3.798445 4.038049 21 C 2.866043 4.872672 3.208221 2.393169 3.186959 22 C 1.742207 5.021025 4.627749 2.908257 3.858492 23 C 1.711484 6.015658 7.024414 4.509097 5.425389 24 C 2.535542 6.123952 6.599293 4.940378 5.899996 25 C 3.981879 7.110678 7.643699 6.399508 7.360254 26 C 4.691806 8.069439 8.989270 7.357123 8.310267 27 C 6.066082 9.119056 10.029576 8.692721 9.650439 28 C 6.751531 9.317145 9.902138 9.166971 10.127052 29 C 6.296230 8.516577 8.710231 8.434022 9.379503 30 C 4.983266 7.384786 7.498635 7.051054 7.995581 31 C 8.176031 10.556041 11.154818 10.590236 11.549762 32 H 7.336397 6.685904 5.437247 4.585538 3.642262 33 H 7.406260 7.230027 2.733662 4.939966 4.590722 34 H 3.017329 2.593977 4.478745 2.433339 2.782543 35 H 6.300048 2.657129 4.491966 6.033211 6.329753 36 H 3.733334 5.611527 2.974637 3.318203 4.034503 37 H 2.441778 6.615086 8.059050 5.273882 6.136992 38 H 4.418597 8.171802 9.335838 7.207645 8.134893 39 H 6.758266 9.925924 11.045275 9.477540 10.425890 40 H 7.121128 8.926032 8.845285 9.054538 9.978706 41 H 4.929361 6.897347 6.571951 6.617191 7.529057 42 H 5.268455 6.500916 2.219918 3.355413 3.512840 43 H 4.701265 6.962595 3.788636 2.602349 2.692739 6 7 8 9 10 6 N 0.000000 7 N 2.252475 0.000000 8 N 2.182811 1.352967 0.000000 9 N 8.173439 6.618941 6.157257 0.000000 10 N 15.659498 14.217566 13.680536 7.599265 0.000000 11 C 1.358154 1.320496 2.088536 7.803231 15.383341 12 C 1.325447 2.203309 1.339048 7.192244 14.597082 13 C 3.610130 2.432743 1.457188 4.926427 12.379894 14 C 4.473660 2.866004 2.438191 3.783840 11.371242 15 C 4.893830 3.719299 3.272865 3.588461 10.927104 16 C 5.504624 4.196150 4.184610 3.985233 11.025811 17 C 6.068253 5.134837 5.106151 4.775652 11.228326 18 C 6.326785 5.803357 5.473528 5.050071 11.095217 19 C 5.595015 5.322003 4.714649 5.011395 11.329428 20 C 4.719867 4.238663 3.509293 4.480965 11.389677 21 C 5.761624 4.320904 3.754999 2.418734 9.951284 22 C 7.072722 5.388881 5.048208 1.302590 8.856686 23 C 9.178441 7.244585 7.182334 2.314919 7.736704 24 C 9.287232 7.558563 7.259775 1.380714 6.841911 25 C 10.619104 8.976040 8.595491 2.463475 5.365455 26 C 11.793375 10.028755 9.749299 3.742461 4.812228 27 C 13.030644 11.333440 10.990787 4.881554 3.493481 28 C 13.207103 11.686139 11.205702 5.073705 2.577283 29 C 12.183783 10.811464 10.231442 4.234533 3.487818 30 C 10.856191 9.438341 8.889874 2.852801 4.807570 31 C 14.563573 13.088839 12.574439 6.470336 1.147951 32 H 2.156327 2.096676 3.127127 8.546119 16.117984 33 H 2.155331 3.228559 2.125893 7.337757 14.526428 34 H 5.832419 4.194409 4.455020 4.074335 11.109177 35 H 7.352107 6.881822 6.556729 5.505105 10.841027 36 H 6.006842 4.863582 4.025132 2.590698 9.746944 37 H 10.032682 8.015933 8.069049 3.355812 7.697842 38 H 11.831646 9.936786 9.786082 4.096409 5.612315 39 H 13.934482 12.163517 11.883381 5.841379 3.484885 40 H 12.505175 11.291419 10.616152 4.866946 3.475678 41 H 10.090159 8.825988 8.181557 2.492233 5.620573 42 H 3.937462 3.308784 2.074070 4.975660 12.178244 43 H 4.158182 2.791651 2.088421 5.156272 12.504394 11 12 13 14 15 11 C 0.000000 12 C 2.099213 0.000000 13 C 3.482257 2.537257 0.000000 14 C 4.049494 3.610316 1.519944 0.000000 15 C 4.632602 4.099177 2.692352 1.578068 0.000000 16 C 5.006863 5.010036 3.890540 2.592455 1.474882 17 C 5.706263 5.685644 4.979591 3.827926 2.446560 18 C 6.270535 5.814009 5.299046 4.379620 2.815122 19 C 5.768567 4.908362 4.506447 3.904479 2.443097 20 C 4.846744 3.869264 3.172087 2.682996 1.462612 21 C 5.461537 4.779660 2.599107 1.464497 1.585061 22 C 6.599804 6.170212 3.892740 2.620585 2.683495 23 C 8.488687 8.400777 6.093921 4.791154 4.892997 24 C 8.781172 8.376133 6.056826 4.835039 4.720880 25 C 10.183815 9.654075 7.347443 6.194605 5.951867 26 C 11.265302 10.868371 8.508598 7.333152 7.188458 27 C 12.558734 12.066199 9.722572 8.587185 8.357996 28 C 12.869334 12.178725 9.919188 8.857019 8.479232 29 C 11.949168 11.121452 8.956208 7.954781 7.474426 30 C 10.585510 9.815649 7.626812 6.585842 6.145099 31 C 14.262095 13.514403 11.278520 10.248623 9.830685 32 H 1.078945 3.143206 4.461186 4.861391 5.396887 33 H 3.156733 1.077957 2.872105 4.056516 4.406060 34 H 5.098133 5.443836 4.164016 2.761603 2.214273 35 H 7.319216 6.858966 6.346121 5.390540 3.816128 36 H 5.931437 4.871437 2.750865 2.168633 2.204466 37 H 9.255214 9.319049 7.030639 5.726861 5.866916 38 H 11.193190 10.974741 8.588459 7.381861 7.380806 39 H 13.404329 12.996363 10.622508 9.472953 9.301938 40 H 12.378784 11.407997 9.355105 8.439620 7.858736 41 H 9.920680 9.020191 6.941579 5.976292 5.427479 42 H 4.150024 2.669039 1.084255 2.178128 2.909635 43 H 3.906213 3.177427 1.087922 2.117206 3.561069 16 17 18 19 20 16 C 0.000000 17 C 1.346851 0.000000 18 C 2.416286 1.448703 0.000000 19 C 2.785661 2.390538 1.355509 0.000000 20 C 2.434698 2.723792 2.347025 1.340260 0.000000 21 C 2.636968 3.739755 4.077841 3.659646 2.639038 22 C 3.101429 4.152245 4.677406 4.608896 3.858417 23 C 4.752243 5.618518 6.362727 6.659460 6.130840 24 C 4.813189 5.554858 5.995744 6.173067 5.731992 25 C 6.048395 6.605026 6.857037 7.060313 6.781496 26 C 7.159208 7.717570 8.081809 8.381894 8.107208 27 C 8.347605 8.794614 9.026739 9.330696 9.158188 28 C 8.578280 8.906418 8.911537 9.137734 9.074371 29 C 7.691910 7.977364 7.831244 7.954972 7.925049 30 C 6.386597 6.776539 6.728294 6.827155 6.691916 31 C 9.929647 10.181799 10.103310 10.334824 10.345961 32 H 5.529169 6.152213 6.844165 6.502248 5.687668 33 H 5.490327 6.079715 5.961009 4.874322 3.888122 34 H 1.080187 2.111256 3.399024 3.865769 3.423129 35 H 3.312498 2.181409 1.087828 2.164808 3.329193 36 H 3.469808 4.386411 4.388253 3.707588 2.697258 37 H 5.579430 6.392447 7.224485 7.625743 7.138581 38 H 7.256290 7.904548 8.447199 8.799452 8.444119 39 H 9.226665 9.684028 9.987952 10.342491 10.160992 40 H 8.154559 8.335960 8.003588 8.053434 8.121078 41 H 5.806468 6.154847 5.949964 5.924859 5.812584 42 H 4.303665 5.240153 5.265121 4.261763 2.956883 43 H 4.675596 5.867365 6.285374 5.541379 4.204412 21 22 23 24 25 21 C 0.000000 22 C 1.480815 0.000000 23 C 3.896174 2.428942 0.000000 24 C 3.620131 2.216968 1.367547 0.000000 25 C 4.877174 3.590176 2.536236 1.476592 0.000000 26 C 6.104090 4.721028 3.017277 2.508124 1.403842 27 C 7.292355 5.973835 4.397343 3.778195 2.422415 28 C 7.463742 6.306438 5.196694 4.264679 2.788180 29 C 6.512952 5.526761 4.950081 3.768365 2.424202 30 C 5.153767 4.143932 3.772389 2.492053 1.404641 31 C 8.838304 7.719328 6.601018 5.694043 4.217547 32 H 6.281855 7.306481 9.021642 9.434356 10.864136 33 H 4.993967 6.451557 8.788669 8.603335 9.787885 34 H 2.949683 3.062559 4.294475 4.657192 5.982501 35 H 4.929499 5.341153 6.784686 6.332922 7.006948 36 H 1.083109 2.134168 4.494062 3.930312 4.976746 37 H 4.934858 3.485146 1.077486 2.211467 2.939989 38 H 6.294563 4.839496 2.726023 2.738488 2.165385 39 H 8.228742 6.861773 5.054461 4.649394 3.403493 40 H 6.976663 6.163411 5.890050 4.635581 3.406296 41 H 4.514431 3.758876 4.046350 2.689338 2.152454 42 H 2.757888 4.157411 6.492292 6.227496 7.388031 43 H 3.080891 4.124943 6.101642 6.164871 7.460153 26 27 28 29 30 26 C 0.000000 27 C 1.383923 0.000000 28 C 2.406055 1.403319 0.000000 29 C 2.797553 2.437592 1.401428 0.000000 30 C 2.422383 2.795354 2.403730 1.384016 0.000000 31 C 3.710351 2.447582 1.429370 2.448448 3.710153 32 H 11.885969 13.204465 13.584037 12.715368 11.343197 33 H 11.057504 12.188299 12.186155 11.058455 9.806314 34 H 6.946959 8.206720 8.611637 7.871673 6.549240 35 H 8.186684 9.012083 8.804752 7.732512 6.760864 36 H 6.279777 7.353717 7.354300 6.290268 5.001270 37 H 2.908752 4.236756 5.268109 5.302173 4.307232 38 H 1.080999 2.125377 3.380016 3.878398 3.409013 39 H 2.143047 1.082161 2.163174 3.418322 3.877498 40 H 3.880574 3.419404 2.162137 1.083029 2.144571 41 H 3.400486 3.876415 3.386087 2.138493 1.081094 42 H 8.628254 9.755190 9.803359 8.743139 7.472675 43 H 8.525497 9.755737 10.039524 9.165045 7.847152 31 32 33 34 35 31 C 0.000000 32 H 14.988709 0.000000 33 H 13.475379 4.173368 0.000000 34 H 9.993220 5.487263 6.064377 0.000000 35 H 9.907101 7.854353 6.953128 4.192169 0.000000 36 H 8.669801 6.850253 4.851943 3.954761 5.177369 37 H 6.600238 9.708827 9.761479 4.995795 7.588395 38 H 4.570689 11.744692 11.257096 6.885749 8.621199 39 H 2.674583 14.011953 13.155683 9.004938 9.961092 40 H 2.677011 13.186762 11.251614 8.457774 7.827002 41 H 4.583822 10.724223 8.943161 6.125355 6.010813 42 H 11.110777 5.196490 2.572456 4.783510 6.259628 43 H 11.400833 4.809215 3.527905 4.759844 7.319470 36 37 38 39 40 36 H 0.000000 37 H 5.562852 0.000000 38 H 6.612045 2.265058 0.000000 39 H 8.339330 4.685748 2.446093 0.000000 40 H 6.623873 6.319995 4.961390 4.314348 0.000000 41 H 4.230794 4.785027 4.303145 4.958563 2.467681 42 H 2.485874 7.493196 8.834674 10.705518 9.027325 43 H 3.220086 6.973214 8.524378 10.602310 9.625639 41 42 43 41 H 0.000000 42 H 6.688026 0.000000 43 H 7.256280 1.769362 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278974 0.0643248 0.0618810 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3755302394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2865.3413493744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.035240 -0.008209 0.007038 Rot= 0.999999 0.000188 -0.000280 -0.001605 Ang= 0.19 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1795. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1200 251. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1795. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2627 617. Error on total polarization charges = 0.00999 SCF Done: E(RwB97XD) = -1754.31415934 A.U. after 14 cycles NFock= 14 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 0.000343330 -0.001276896 -0.001970041 2 9 0.000925740 -0.000159007 0.000318850 3 9 0.002521812 0.002715701 -0.001400030 4 8 0.000978692 0.002107959 0.000842772 5 1 -0.000250450 -0.003113002 -0.003588087 6 7 -0.000447716 -0.000965157 0.000492416 7 7 -0.000212256 0.000413676 -0.000190664 8 7 0.001272054 0.000473841 0.006167272 9 7 -0.001359285 -0.002636317 0.000348854 10 7 -0.008509215 0.011701290 0.026997791 11 6 0.002001149 0.003145920 0.000633823 12 6 -0.002241214 -0.003721948 -0.003195125 13 6 -0.003400719 -0.000464647 -0.002571965 14 6 0.000202118 0.000693476 0.000901594 15 6 -0.001620483 -0.001783095 0.000769698 16 6 -0.000198477 0.000574525 -0.000291563 17 6 -0.001250780 0.001868927 -0.000256036 18 6 0.002313160 -0.002832506 -0.000396438 19 6 -0.001133748 -0.000126859 0.000374469 20 6 -0.002341077 0.001394075 0.000093986 21 6 -0.001045545 0.000328179 0.002914483 22 6 0.000347145 -0.000081064 -0.000701229 23 6 0.001993062 0.003064231 -0.001455364 24 6 0.000459093 0.002476990 0.000950278 25 6 -0.000104528 0.001376645 0.001155123 26 6 0.001469599 0.003823637 -0.001938906 27 6 0.001441882 0.004768527 -0.001567069 28 6 0.000658112 -0.002582023 -0.002176891 29 6 -0.001238719 -0.003681302 0.001613347 30 6 -0.000615454 -0.004841299 -0.000880037 31 6 0.007050287 -0.009304114 -0.022944128 32 1 -0.000061104 -0.000036524 -0.001161597 33 1 0.000555202 0.000927803 -0.000286618 34 1 -0.000472992 -0.001322604 0.000137360 35 1 -0.000174593 0.000657798 0.000090147 36 1 0.000708172 0.000831271 0.001287114 37 1 -0.000943685 -0.001148038 0.000923609 38 1 0.000017159 -0.002123281 -0.000874210 39 1 -0.000483387 -0.000070896 0.001249466 40 1 -0.000190522 0.000490340 0.000710663 41 1 0.000693423 0.000299819 -0.001595523 42 1 0.000336046 0.000728297 0.000006237 43 1 0.002008715 -0.002592349 0.000462169 ------------------------------------------------------------------- Cartesian Forces: Max 0.026997791 RMS 0.003909503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030626744 RMS 0.002335502 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 57 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00956385 RMS(Int)= 0.00001569 Iteration 2 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29229 -0.00027 0.00000 -0.00043 -0.00043 3.29186 R2 3.23424 0.00161 0.00000 0.00263 0.00263 3.23686 R3 2.54087 -0.00088 0.00000 -0.00144 -0.00144 2.53943 R4 2.54382 0.00336 0.00000 0.00548 0.00548 2.54930 R5 1.84120 0.00407 0.00000 0.00664 0.00664 1.84784 R6 2.59794 0.00108 0.00000 0.00176 0.00176 2.59971 R7 2.56654 -0.00315 0.00000 -0.00514 -0.00514 2.56140 R8 2.50473 -0.00175 0.00000 -0.00286 -0.00286 2.50188 R9 2.55674 -0.00003 0.00000 -0.00005 -0.00005 2.55669 R10 2.49538 0.00104 0.00000 0.00170 0.00170 2.49708 R11 2.53043 0.00099 0.00000 0.00161 0.00161 2.53204 R12 2.75369 -0.00248 0.00000 -0.00404 -0.00404 2.74964 R13 2.46154 -0.00087 0.00000 -0.00142 -0.00142 2.46012 R14 2.60917 -0.00339 0.00000 -0.00553 -0.00553 2.60364 R15 2.16931 0.03063 0.00000 0.05000 0.05000 2.21931 R16 2.03891 0.00087 0.00000 0.00143 0.00143 2.04034 R17 2.03704 0.00098 0.00000 0.00160 0.00160 2.03864 R18 2.87228 -0.00064 0.00000 -0.00105 -0.00105 2.87123 R19 2.04895 0.00077 0.00000 0.00126 0.00126 2.05021 R20 2.05587 0.00322 0.00000 0.00526 0.00526 2.06113 R21 2.98212 0.00188 0.00000 0.00307 0.00307 2.98519 R22 2.76750 0.00158 0.00000 0.00257 0.00257 2.77007 R23 2.78712 0.00072 0.00000 0.00117 0.00117 2.78830 R24 2.76394 0.00390 0.00000 0.00636 0.00636 2.77030 R25 2.99533 0.00039 0.00000 0.00063 0.00064 2.99597 R26 2.54518 -0.00024 0.00000 -0.00039 -0.00039 2.54479 R27 2.04126 0.00140 0.00000 0.00229 0.00229 2.04355 R28 2.73765 -0.00170 0.00000 -0.00278 -0.00278 2.73488 R29 2.56154 -0.00144 0.00000 -0.00234 -0.00234 2.55920 R30 2.05570 0.00054 0.00000 0.00089 0.00089 2.05658 R31 2.53273 -0.00067 0.00000 -0.00110 -0.00110 2.53163 R32 2.79834 -0.00222 0.00000 -0.00363 -0.00363 2.79471 R33 2.04678 0.00148 0.00000 0.00242 0.00242 2.04920 R34 2.58429 0.00007 0.00000 0.00011 0.00011 2.58440 R35 2.03615 0.00174 0.00000 0.00284 0.00284 2.03899 R36 2.79036 -0.00032 0.00000 -0.00053 -0.00053 2.78983 R37 2.65288 -0.00295 0.00000 -0.00482 -0.00482 2.64806 R38 2.65439 -0.00439 0.00000 -0.00716 -0.00716 2.64722 R39 2.61524 0.00197 0.00000 0.00321 0.00321 2.61845 R40 2.04279 0.00222 0.00000 0.00362 0.00362 2.04641 R41 2.65189 -0.00331 0.00000 -0.00540 -0.00540 2.64649 R42 2.04499 0.00111 0.00000 0.00181 0.00181 2.04680 R43 2.64831 -0.00226 0.00000 -0.00369 -0.00369 2.64463 R44 2.70112 0.00490 0.00000 0.00800 0.00800 2.70911 R45 2.61541 0.00231 0.00000 0.00376 0.00376 2.61917 R46 2.04663 0.00058 0.00000 0.00095 0.00095 2.04758 R47 2.04297 0.00158 0.00000 0.00257 0.00257 2.04555 A1 1.55995 -0.00223 0.00000 -0.00365 -0.00364 1.55630 A2 1.84845 0.00454 0.00000 0.00741 0.00741 1.85585 A3 1.79638 -0.00062 0.00000 -0.00101 -0.00101 1.79537 A4 1.79309 0.00017 0.00000 0.00028 0.00028 1.79337 A5 1.91744 -0.00241 0.00000 -0.00394 -0.00394 1.91350 A6 2.09229 0.00080 0.00000 0.00130 0.00130 2.09359 A7 2.27320 0.00161 0.00000 0.00263 0.00263 2.27583 A8 1.94411 0.00145 0.00000 0.00236 0.00236 1.94647 A9 1.99776 0.00085 0.00000 0.00138 0.00138 1.99914 A10 2.16511 -0.00121 0.00000 -0.00197 -0.00197 2.16314 A11 2.12031 0.00036 0.00000 0.00059 0.00059 2.12090 A12 1.92009 0.00201 0.00000 0.00328 0.00328 1.92336 A13 2.21961 -0.00155 0.00000 -0.00253 -0.00253 2.21708 A14 2.14349 -0.00046 0.00000 -0.00075 -0.00075 2.14274 A15 1.91893 0.00108 0.00000 0.00176 0.00177 1.92069 A16 1.89372 -0.00043 0.00000 -0.00070 -0.00070 1.89302 A17 1.90985 -0.00079 0.00000 -0.00130 -0.00130 1.90855 A18 1.96253 -0.00004 0.00000 -0.00007 -0.00007 1.96247 A19 1.87441 -0.00011 0.00000 -0.00017 -0.00017 1.87424 A20 1.90393 0.00026 0.00000 0.00042 0.00042 1.90435 A21 1.98236 -0.00163 0.00000 -0.00267 -0.00267 1.97969 A22 2.00415 -0.00051 0.00000 -0.00083 -0.00083 2.00332 A23 2.00460 0.00105 0.00000 0.00171 0.00171 2.00631 A24 2.10639 0.00219 0.00000 0.00357 0.00357 2.10996 A25 2.11381 0.00026 0.00000 0.00042 0.00042 2.11423 A26 2.02809 -0.00124 0.00000 -0.00202 -0.00202 2.02607 A27 2.16097 0.00159 0.00000 0.00260 0.00260 2.16357 A28 1.95403 -0.00030 0.00000 -0.00049 -0.00049 1.95355 A29 2.07673 0.00002 0.00000 0.00003 0.00003 2.07677 A30 2.09304 0.00002 0.00000 0.00004 0.00003 2.09307 A31 2.09728 0.00004 0.00000 0.00006 0.00006 2.09734 A32 2.08276 0.00015 0.00000 0.00024 0.00024 2.08299 A33 2.10304 -0.00018 0.00000 -0.00030 -0.00030 2.10275 A34 2.10891 -0.00048 0.00000 -0.00078 -0.00078 2.10813 A35 2.07149 0.00069 0.00000 0.00112 0.00112 2.07262 A36 2.08687 -0.00025 0.00000 -0.00041 -0.00041 2.08646 A37 2.04075 0.00137 0.00000 0.00223 0.00223 2.04298 A38 2.05831 -0.00027 0.00000 -0.00044 -0.00044 2.05787 A39 2.17097 -0.00107 0.00000 -0.00175 -0.00175 2.16922 A40 2.11296 0.00050 0.00000 0.00082 0.00082 2.11378 A41 2.05054 0.00337 0.00000 0.00551 0.00551 2.05605 A42 2.11269 -0.00199 0.00000 -0.00325 -0.00325 2.10944 A43 2.11600 -0.00138 0.00000 -0.00225 -0.00225 2.11375 A44 2.19357 -0.00102 0.00000 -0.00167 -0.00167 2.19190 A45 2.02262 0.00151 0.00000 0.00247 0.00247 2.02509 A46 2.13138 -0.00121 0.00000 -0.00197 -0.00197 2.12941 A47 1.91979 0.00147 0.00000 0.00240 0.00239 1.92219 A48 1.95043 -0.00056 0.00000 -0.00091 -0.00090 1.94952 A49 1.99117 0.00082 0.00000 0.00134 0.00134 1.99251 A50 2.18796 0.00145 0.00000 0.00237 0.00237 2.19034 A51 2.10395 -0.00227 0.00000 -0.00371 -0.00371 2.10023 A52 1.92637 0.00164 0.00000 0.00268 0.00268 1.92905 A53 2.10319 -0.00060 0.00000 -0.00099 -0.00099 2.10221 A54 2.25357 -0.00104 0.00000 -0.00169 -0.00169 2.25188 A55 2.00314 -0.00168 0.00000 -0.00274 -0.00274 2.00040 A56 2.07840 -0.00013 0.00000 -0.00021 -0.00021 2.07819 A57 2.20161 0.00181 0.00000 0.00295 0.00295 2.20456 A58 2.11307 0.00144 0.00000 0.00235 0.00235 2.11542 A59 2.08964 -0.00043 0.00000 -0.00071 -0.00071 2.08894 A60 2.08047 -0.00101 0.00000 -0.00165 -0.00165 2.07882 A61 2.10610 0.00050 0.00000 0.00081 0.00081 2.10692 A62 2.10662 -0.00086 0.00000 -0.00140 -0.00140 2.10521 A63 2.07040 0.00036 0.00000 0.00059 0.00059 2.07100 A64 2.08327 0.00137 0.00000 0.00224 0.00224 2.08552 A65 2.09776 0.00008 0.00000 0.00013 0.00013 2.09789 A66 2.10214 -0.00146 0.00000 -0.00238 -0.00238 2.09976 A67 2.10674 -0.00268 0.00000 -0.00437 -0.00437 2.10237 A68 2.08647 0.00161 0.00000 0.00263 0.00263 2.08909 A69 2.08997 0.00107 0.00000 0.00174 0.00174 2.09172 A70 2.08218 0.00157 0.00000 0.00256 0.00256 2.08473 A71 2.10206 -0.00146 0.00000 -0.00239 -0.00239 2.09967 A72 2.09895 -0.00010 0.00000 -0.00016 -0.00016 2.09878 A73 2.10757 0.00025 0.00000 0.00041 0.00041 2.10798 A74 2.08406 -0.00094 0.00000 -0.00153 -0.00153 2.08253 A75 2.09155 0.00069 0.00000 0.00112 0.00112 2.09267 A76 3.15079 -0.00085 0.00000 -0.00139 -0.00139 3.14940 A77 3.13434 0.00048 0.00000 0.00078 0.00078 3.13512 D1 0.00764 -0.00007 0.00000 -0.00011 -0.00011 0.00753 D2 3.13351 -0.00009 0.00000 -0.00014 -0.00014 3.13337 D3 -0.00836 0.00004 0.00000 0.00007 0.00007 -0.00829 D4 3.12361 0.00000 0.00000 0.00001 0.00001 3.12362 D5 -0.84620 -0.00043 0.00000 -0.00070 -0.00070 -0.84690 D6 1.67822 0.00045 0.00000 0.00074 0.00074 1.67896 D7 2.89856 -0.00004 0.00000 -0.00007 -0.00007 2.89849 D8 -0.00809 -0.00000 0.00000 -0.00001 -0.00001 -0.00810 D9 3.13574 -0.00006 0.00000 -0.00009 -0.00009 3.13565 D10 0.00556 0.00007 0.00000 0.00012 0.00012 0.00568 D11 -3.13297 -0.00004 0.00000 -0.00006 -0.00006 -3.13303 D12 -0.00317 0.00010 0.00000 0.00017 0.00017 -0.00300 D13 3.11640 0.00010 0.00000 0.00016 0.00016 3.11656 D14 0.00708 -0.00005 0.00000 -0.00009 -0.00009 0.00699 D15 -3.13669 -0.00000 0.00000 -0.00001 -0.00001 -3.13669 D16 -0.00165 -0.00011 0.00000 -0.00018 -0.00018 -0.00183 D17 3.13704 -0.00001 0.00000 -0.00002 -0.00002 3.13702 D18 -3.11823 -0.00008 0.00000 -0.00014 -0.00014 -3.11837 D19 0.02046 0.00002 0.00000 0.00003 0.00003 0.02048 D20 -0.84515 0.00027 0.00000 0.00044 0.00044 -0.84471 D21 -2.99800 -0.00009 0.00000 -0.00015 -0.00015 -2.99815 D22 1.20955 0.00030 0.00000 0.00050 0.00050 1.21005 D23 2.26931 0.00020 0.00000 0.00033 0.00033 2.26964 D24 0.11646 -0.00016 0.00000 -0.00026 -0.00026 0.11620 D25 -1.95917 0.00024 0.00000 0.00039 0.00039 -1.95878 D26 -0.00459 0.00006 0.00000 0.00010 0.00010 -0.00449 D27 -3.13129 0.00004 0.00000 0.00007 0.00007 -3.13122 D28 -0.00214 -0.00003 0.00000 -0.00005 -0.00005 -0.00219 D29 -3.13484 -0.00003 0.00000 -0.00005 -0.00005 -3.13489 D30 1.17840 -0.00016 0.00000 -0.00026 -0.00027 1.17813 D31 -1.30618 0.00006 0.00000 0.00010 0.00010 -1.30607 D32 -2.60819 -0.00034 0.00000 -0.00055 -0.00055 -2.60874 D33 -2.99278 0.00002 0.00000 0.00004 0.00004 -2.99275 D34 0.80583 0.00025 0.00000 0.00041 0.00041 0.80624 D35 -0.49618 -0.00015 0.00000 -0.00025 -0.00025 -0.49643 D36 -0.89817 0.00025 0.00000 0.00041 0.00041 -0.89776 D37 2.90044 0.00048 0.00000 0.00078 0.00078 2.90122 D38 1.59843 0.00007 0.00000 0.00012 0.00012 1.59855 D39 -0.03501 0.00045 0.00000 0.00074 0.00074 -0.03426 D40 -2.58705 0.00052 0.00000 0.00084 0.00084 -2.58620 D41 2.44195 -0.00015 0.00000 -0.00024 -0.00024 2.44171 D42 -0.11009 -0.00009 0.00000 -0.00014 -0.00014 -0.11023 D43 0.08417 0.00020 0.00000 0.00032 0.00032 0.08449 D44 2.68170 -0.00002 0.00000 -0.00003 -0.00003 2.68167 D45 -2.40485 0.00129 0.00000 0.00211 0.00211 -2.40275 D46 0.19268 0.00107 0.00000 0.00175 0.00175 0.19444 D47 -2.87228 -0.00045 0.00000 -0.00073 -0.00073 -2.87301 D48 0.28454 -0.00032 0.00000 -0.00051 -0.00052 0.28402 D49 -0.25206 0.00018 0.00000 0.00030 0.00030 -0.25176 D50 2.90476 0.00031 0.00000 0.00051 0.00051 2.90527 D51 2.31278 -0.00023 0.00000 -0.00037 -0.00037 2.31241 D52 -0.81359 -0.00010 0.00000 -0.00016 -0.00016 -0.81375 D53 0.01805 -0.00051 0.00000 -0.00084 -0.00084 0.01721 D54 3.06517 -0.00058 0.00000 -0.00095 -0.00095 3.06421 D55 -2.55562 -0.00014 0.00000 -0.00024 -0.00024 -2.55586 D56 0.49149 -0.00021 0.00000 -0.00035 -0.00035 0.49114 D57 1.16875 0.00027 0.00000 0.00045 0.00044 1.16920 D58 -2.06732 0.00020 0.00000 0.00033 0.00033 -2.06699 D59 -0.23247 -0.00078 0.00000 -0.00127 -0.00127 -0.23374 D60 -2.57037 -0.00034 0.00000 -0.00055 -0.00055 -2.57092 D61 2.28606 -0.00133 0.00000 -0.00217 -0.00217 2.28389 D62 -0.05184 -0.00089 0.00000 -0.00145 -0.00144 -0.05329 D63 3.12777 0.00011 0.00000 0.00018 0.00018 3.12794 D64 -0.20706 -0.00003 0.00000 -0.00006 -0.00006 -0.20712 D65 -0.02923 -0.00002 0.00000 -0.00004 -0.00004 -0.02926 D66 2.91913 -0.00016 0.00000 -0.00027 -0.00027 2.91886 D67 -2.84982 0.00000 0.00000 0.00000 0.00000 -2.84982 D68 0.45761 -0.00005 0.00000 -0.00008 -0.00008 0.45753 D69 0.48087 0.00027 0.00000 0.00044 0.00044 0.48130 D70 -2.49489 0.00021 0.00000 0.00035 0.00035 -2.49454 D71 -0.24927 0.00020 0.00000 0.00033 0.00033 -0.24895 D72 2.71465 0.00036 0.00000 0.00059 0.00059 2.71525 D73 2.79829 -0.00003 0.00000 -0.00005 -0.00005 2.79824 D74 -0.24546 -0.00025 0.00000 -0.00041 -0.00041 -0.24587 D75 -0.05801 0.00036 0.00000 0.00059 0.00059 -0.05742 D76 3.06691 0.00037 0.00000 0.00060 0.00060 3.06751 D77 1.28313 -0.00034 0.00000 -0.00055 -0.00055 1.28258 D78 -1.87514 -0.00033 0.00000 -0.00053 -0.00053 -1.87567 D79 -2.67442 0.00001 0.00000 0.00002 0.00002 -2.67441 D80 0.45050 0.00002 0.00000 0.00004 0.00004 0.45053 D81 0.00782 -0.00001 0.00000 -0.00002 -0.00002 0.00780 D82 3.13979 -0.00003 0.00000 -0.00004 -0.00004 3.13975 D83 -3.12308 0.00002 0.00000 0.00004 0.00004 -3.12305 D84 0.00888 0.00001 0.00000 0.00002 0.00002 0.00890 D85 -2.96072 0.00003 0.00000 0.00005 0.00005 -2.96067 D86 0.18167 0.00002 0.00000 0.00003 0.00003 0.18171 D87 0.19087 0.00005 0.00000 0.00009 0.00009 0.19096 D88 -2.94992 0.00004 0.00000 0.00007 0.00007 -2.94985 D89 -3.13232 0.00000 0.00000 0.00001 0.00001 -3.13232 D90 0.02145 -0.00000 0.00000 -0.00001 -0.00001 0.02145 D91 0.00847 0.00002 0.00000 0.00003 0.00003 0.00850 D92 -3.12094 0.00001 0.00000 0.00001 0.00001 -3.12093 D93 3.13374 0.00001 0.00000 0.00002 0.00002 3.13376 D94 -0.00593 0.00000 0.00000 0.00000 0.00000 -0.00593 D95 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D96 3.13645 -0.00001 0.00000 -0.00002 -0.00002 3.13643 D97 -0.00424 -0.00001 0.00000 -0.00002 -0.00002 -0.00426 D98 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D99 3.12542 -0.00002 0.00000 -0.00002 -0.00002 3.12540 D100 -0.01063 -0.00000 0.00000 -0.00001 -0.00001 -0.01063 D101 -0.00149 -0.00001 0.00000 -0.00001 -0.00001 -0.00150 D102 -3.13993 -0.00001 0.00000 -0.00002 -0.00002 -3.13995 D103 3.13455 -0.00002 0.00000 -0.00002 -0.00002 3.13452 D104 -0.00389 -0.00002 0.00000 -0.00004 -0.00004 -0.00393 D105 0.00287 0.00002 0.00000 0.00004 0.00004 0.00291 D106 -3.14010 0.00001 0.00000 0.00001 0.00001 -3.14009 D107 3.14130 0.00003 0.00000 0.00005 0.00005 3.14135 D108 -0.00167 0.00001 0.00000 0.00002 0.00002 -0.00165 D109 0.00147 -0.00002 0.00000 -0.00003 -0.00003 0.00144 D110 3.14113 -0.00001 0.00000 -0.00002 -0.00002 3.14111 D111 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D112 0.00091 0.00001 0.00000 0.00002 0.00002 0.00092 Item Value Threshold Converged? Maximum Force 0.030627 0.000002 NO RMS Force 0.002336 0.000001 NO Maximum Displacement 0.048156 0.000006 NO RMS Displacement 0.009571 0.000004 NO Predicted change in Energy=-5.770682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734615 5.253394 7.316184 2 9 0 -1.077323 8.019627 3.882065 3 9 0 3.947711 9.701274 4.059966 4 8 0 3.119188 5.633392 4.863826 5 1 0 3.289943 5.421556 3.924608 6 7 0 5.185656 7.475699 0.922826 7 7 0 4.349374 6.040517 2.443371 8 7 0 4.953634 7.082559 3.059378 9 7 0 2.071079 7.516890 8.477723 10 7 0 -0.555140 9.400204 15.388288 11 6 0 4.510760 6.325056 1.163106 12 6 0 5.443601 7.926048 2.140798 13 6 0 4.965590 7.159984 4.512315 14 6 0 3.568281 6.919113 5.058253 15 6 0 2.453167 8.033044 4.952824 16 6 0 1.095447 7.562268 4.618051 17 6 0 0.158518 8.436958 4.205101 18 6 0 0.401662 9.857653 4.335455 19 6 0 1.692676 10.266148 4.313967 20 6 0 2.697616 9.392764 4.462420 21 6 0 3.122976 7.547753 6.305353 22 6 0 2.342867 6.884753 7.372588 23 6 0 1.072094 5.472840 8.880424 24 6 0 1.350081 6.727907 9.347190 25 6 0 0.944060 7.284944 10.652700 26 6 0 0.402460 6.467746 11.653938 27 6 0 0.014619 7.003116 12.871687 28 6 0 0.171707 8.375399 13.102890 29 6 0 0.717400 9.203272 12.115279 30 6 0 1.099561 8.654792 10.901138 31 6 0 -0.226217 8.933613 14.361963 32 1 0 4.128883 5.677175 0.388399 33 1 0 5.965342 8.833774 2.400870 34 1 0 0.857999 6.512355 4.721597 35 1 0 -0.439109 10.496195 4.599578 36 1 0 3.766614 8.324673 6.702880 37 1 0 0.516385 4.679090 9.355144 38 1 0 0.289082 5.402552 11.495166 39 1 0 -0.401934 6.363516 13.640156 40 1 0 0.839094 10.264441 12.297354 41 1 0 1.522041 9.288410 10.131884 42 1 0 5.362150 8.127525 4.801562 43 1 0 5.610786 6.376009 4.910736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229934 0.000000 3 F 5.940066 5.301939 0.000000 4 O 2.841743 4.926325 4.228510 0.000000 5 H 3.734984 5.081811 4.332085 0.977835 0.000000 6 N 7.597588 6.948227 4.040710 4.816208 4.101698 7 N 5.585770 5.952794 4.021921 2.745488 1.923426 8 N 5.641659 6.158518 2.978375 2.953186 2.505079 9 N 2.566281 5.593322 5.273506 4.207892 5.158188 10 N 9.359374 11.600509 12.194145 11.766642 12.729110 11 C 6.834896 6.441350 4.484157 4.013751 3.151603 12 C 6.905381 6.750054 3.012029 4.251358 3.754025 13 C 4.683584 6.136205 2.774680 2.421413 2.485019 14 C 3.351895 4.916928 2.980094 1.375705 1.898762 15 C 3.718634 3.689318 2.411192 2.491954 2.928701 16 C 3.608235 2.339184 3.608630 2.806510 3.143139 17 C 4.722076 1.343808 3.997192 4.130311 4.356277 18 C 5.644530 2.402354 3.560170 5.050595 5.309418 19 C 5.843181 3.592533 2.338543 4.878495 5.115949 20 C 5.119153 4.058631 1.349031 3.804172 4.050997 21 C 2.865905 4.872115 3.218633 2.396412 3.196331 22 C 1.741978 5.016910 4.634844 2.909032 3.863478 23 C 1.712874 6.007471 7.027491 4.511034 5.429695 24 C 2.539102 6.117877 6.598736 4.942495 5.905422 25 C 3.985538 7.104030 7.637061 6.400771 7.364957 26 C 4.697382 8.062264 8.982923 7.360868 8.317127 27 C 6.073181 9.112570 10.019765 8.697145 9.658121 28 C 6.758370 9.311834 9.888914 9.169974 10.133580 29 C 6.298220 8.509280 8.693157 8.431856 9.381174 30 C 4.982439 7.376289 7.483897 7.046764 7.995220 31 C 8.187300 10.554052 11.141909 10.597066 11.560117 32 H 7.342091 6.693083 5.450376 4.588119 3.643341 33 H 7.408001 7.242645 2.752452 4.940565 4.595951 34 H 3.014186 2.592712 4.489240 2.430181 2.781975 35 H 6.292217 2.656225 4.490798 6.031431 6.333512 36 H 3.733352 5.613713 2.985434 3.323293 4.046491 37 H 2.443617 6.607093 8.064443 5.277993 6.142849 38 H 4.424444 8.165503 9.335243 7.213699 8.143639 39 H 6.766819 9.920644 11.038119 9.484480 10.435953 40 H 7.122122 8.917900 8.822427 9.050016 9.978130 41 H 4.924908 6.886708 6.551528 6.607759 7.523849 42 H 5.267159 6.505685 2.242161 3.354914 3.519283 43 H 4.697994 6.963508 3.814054 2.600335 2.696245 6 7 8 9 10 6 N 0.000000 7 N 2.251927 0.000000 8 N 2.184777 1.352940 0.000000 9 N 8.171828 6.616926 6.152742 0.000000 10 N 15.681519 14.244740 13.701097 7.628879 0.000000 11 C 1.355433 1.321396 2.089449 7.802316 15.410245 12 C 1.323936 2.200934 1.339900 7.190128 14.616909 13 C 3.610061 2.431760 1.455048 4.922402 12.400960 14 C 4.475204 2.866992 2.437502 3.780440 11.395965 15 C 4.900818 3.723321 3.277330 3.582920 10.946138 16 C 5.512893 4.199166 4.188697 3.981330 11.049907 17 C 6.080252 5.139056 5.112750 4.770714 11.247258 18 C 6.340847 5.808178 5.481784 5.042273 11.103596 19 C 5.611360 5.330397 4.726846 5.003846 11.333274 20 C 4.732252 4.247637 3.520679 4.475948 11.399783 21 C 5.764671 4.323275 3.755537 2.413842 9.972954 22 C 7.073196 5.388505 5.045692 1.301840 8.886921 23 C 9.179117 7.245582 7.179283 2.310471 7.773311 24 C 9.286589 7.558503 7.255890 1.377789 6.875020 25 C 10.615930 8.974287 8.589306 2.460588 5.398862 26 C 11.792019 10.029715 9.744621 3.738092 4.843725 27 C 13.028363 11.334305 10.985517 4.878515 3.521922 28 C 13.202390 11.684602 11.198678 5.073147 2.607983 29 C 12.174597 10.804631 10.220197 4.231801 3.517204 30 C 10.846803 9.430245 8.878005 2.848088 4.840267 31 C 14.561054 13.090411 12.570031 6.473713 1.174410 32 H 2.153385 2.098462 3.128809 8.547296 16.149231 33 H 2.153345 3.227297 2.126955 7.336731 14.543402 34 H 5.838434 4.195550 4.456717 4.072976 11.140687 35 H 7.367488 6.887079 6.565576 5.497028 10.844857 36 H 6.011943 4.868304 4.028271 2.584071 9.760668 37 H 10.036289 8.019843 8.068612 3.352618 7.735368 38 H 11.834219 9.941224 9.784834 4.092785 5.643610 39 H 13.935157 12.167466 11.880740 5.839244 3.507265 40 H 12.491981 11.281160 10.601604 4.863785 3.499237 41 H 10.075453 8.812256 8.164676 2.485151 5.653048 42 H 3.937083 3.307927 2.072207 4.971739 12.194785 43 H 4.158544 2.791345 2.087723 5.153109 12.527708 11 12 13 14 15 11 C 0.000000 12 C 2.095053 0.000000 13 C 3.481548 2.537606 0.000000 14 C 4.051338 3.611411 1.519388 0.000000 15 C 4.638198 4.106293 2.696025 1.579694 0.000000 16 C 5.013153 5.017526 3.892431 2.592746 1.475502 17 C 5.714532 5.696884 4.983271 3.828603 2.446968 18 C 6.279150 5.828273 5.304540 4.380060 2.814075 19 C 5.779423 4.926274 4.516588 3.908260 2.444021 20 C 4.856315 3.883506 3.183002 2.689242 1.465978 21 C 5.464763 4.782460 2.600110 1.465859 1.585397 22 C 6.600810 6.170128 3.890449 2.618963 2.680670 23 C 8.491624 8.399456 6.089838 4.788699 4.887539 24 C 8.782449 8.374039 6.052653 4.832385 4.714937 25 C 10.183080 9.649319 7.341161 6.190170 5.943537 26 C 11.267477 10.864603 8.503183 7.330021 7.180563 27 C 12.560490 12.061411 9.716780 8.584015 8.349590 28 C 12.868167 12.172192 9.912443 8.852890 8.470292 29 C 11.942520 11.111190 8.945792 7.946478 7.462109 30 C 10.577958 9.805372 7.615621 6.576204 6.131986 31 C 14.263708 13.509956 11.274582 10.247705 9.824562 32 H 1.079699 3.139556 4.461556 4.864588 5.402973 33 H 3.153020 1.078804 2.873896 4.058758 4.414636 34 H 5.103000 5.448560 4.163596 2.761234 2.215970 35 H 7.328638 6.874411 6.352062 5.391202 3.815384 36 H 5.936439 4.876862 2.755470 2.172494 2.207461 37 H 9.261410 9.320246 7.028744 5.726696 5.863493 38 H 11.199332 10.974575 8.585947 7.381527 7.375973 39 H 13.409430 12.994115 10.618952 9.472083 9.295626 40 H 12.368160 11.394087 9.341973 8.428776 7.843882 41 H 9.907214 9.005117 6.925878 5.961745 5.409769 42 H 4.148749 2.669624 1.084923 2.178099 2.914445 43 H 3.906070 3.178542 1.090703 2.118620 3.566243 16 17 18 19 20 16 C 0.000000 17 C 1.346643 0.000000 18 C 2.414537 1.447234 0.000000 19 C 2.785698 2.389860 1.354269 0.000000 20 C 2.437597 2.725215 2.345985 1.339680 0.000000 21 C 2.637816 3.740289 4.076970 3.660744 2.642234 22 C 3.098800 4.148939 4.672321 4.605620 3.858114 23 C 4.747007 5.610638 6.350811 6.649319 6.125919 24 C 4.808924 5.548131 5.984337 6.161968 5.725233 25 C 6.042915 6.596647 6.842559 7.044681 6.770335 26 C 7.154154 7.708598 8.065461 8.364669 8.095764 27 C 8.342862 8.785575 9.009187 9.311166 9.144652 28 C 8.573621 8.898012 8.894823 9.117754 9.059414 29 C 7.684025 7.966837 7.813678 7.933557 7.907175 30 C 6.377367 6.765347 6.711343 6.807280 6.674988 31 C 9.928304 10.176273 10.088555 10.316008 10.332501 32 H 5.535816 6.160147 6.851848 6.511825 5.696645 33 H 5.499863 6.093597 5.978753 4.895642 3.903907 34 H 1.081398 2.111904 3.398289 3.867016 3.427553 35 H 3.311061 2.180189 1.088298 2.163100 3.327974 36 H 3.473170 4.389746 4.390630 3.711798 2.702450 37 H 5.575669 6.385341 7.213041 7.616583 7.135491 38 H 7.253227 7.897449 8.433389 8.786025 8.436962 39 H 9.223749 9.676442 9.971571 10.324520 10.149601 40 H 8.144886 8.323908 7.984276 8.028890 8.099391 41 H 5.793437 6.140922 5.931094 5.901969 5.791001 42 H 4.307893 5.246838 5.274186 4.275102 2.969106 43 H 4.677730 5.871342 6.291881 5.553458 4.217624 21 22 23 24 25 21 C 0.000000 22 C 1.478895 0.000000 23 C 3.891320 2.425269 0.000000 24 C 3.614979 2.215688 1.367604 0.000000 25 C 4.869925 3.588307 2.537928 1.476313 0.000000 26 C 6.097129 4.719007 3.021693 2.507341 1.401293 27 C 7.285277 5.972841 4.403428 3.779058 2.422229 28 C 7.456641 6.306530 5.202381 4.267093 2.790888 29 C 6.502521 5.523657 4.950376 3.766966 2.422910 30 C 5.142080 4.138781 3.769463 2.488051 1.400851 31 C 8.834403 7.723301 6.611342 5.700685 4.224487 32 H 6.286592 7.309377 9.027745 9.438522 10.866641 33 H 4.997787 6.452828 8.787739 8.601550 9.782885 34 H 2.951347 3.061252 4.292116 4.656685 5.981829 35 H 4.928633 5.335867 6.770780 6.319890 6.990392 36 H 1.084390 2.132823 4.487213 3.921947 4.964769 37 H 4.932015 3.483032 1.078987 2.211960 2.942284 38 H 6.290230 4.838450 2.730371 2.737898 2.163826 39 H 8.223548 6.862071 5.061730 4.651010 3.403766 40 H 6.964237 6.159297 5.889749 4.633752 3.404895 41 H 4.498358 3.750338 4.040690 2.683560 2.149229 42 H 2.758880 4.155806 6.487606 6.222408 7.380059 43 H 3.083364 4.122964 6.097036 6.161133 7.454840 26 27 28 29 30 26 C 0.000000 27 C 1.385624 0.000000 28 C 2.406626 1.400462 0.000000 29 C 2.791975 2.430379 1.399475 0.000000 30 C 2.415745 2.790734 2.405553 1.386008 0.000000 31 C 3.716065 2.450662 1.433601 2.451677 3.716550 32 H 11.892165 13.210517 13.586682 12.711856 11.338459 33 H 11.052738 12.181971 12.178241 11.047496 9.796041 34 H 6.947435 8.208294 8.613245 7.869392 6.544853 35 H 8.167046 8.990843 8.785055 7.713295 6.742991 36 H 6.267271 7.340175 7.340713 6.274050 4.984729 37 H 2.914915 4.244873 5.275141 5.303488 4.305392 38 H 1.082913 2.128836 3.381771 3.874722 3.403940 39 H 2.145455 1.083120 2.159952 3.412092 3.873842 40 H 3.875503 3.412603 2.159345 1.083531 2.146680 41 H 3.395034 3.873165 3.388786 2.142090 1.082457 42 H 8.620235 9.746143 9.793579 8.730486 7.460060 43 H 8.520906 9.751261 10.034567 9.156641 7.837660 31 32 33 34 35 31 C 0.000000 32 H 14.994391 0.000000 33 H 13.468969 4.169740 0.000000 34 H 9.998733 5.492978 6.071220 0.000000 35 H 9.888941 7.862793 6.972442 4.191462 0.000000 36 H 8.658815 6.856613 4.858073 3.958538 5.179526 37 H 6.612161 9.718478 9.762912 4.994729 7.574106 38 H 4.577385 11.754988 11.256084 6.887420 8.603754 39 H 2.675309 14.021712 13.151651 9.008345 9.940446 40 H 2.677424 13.179110 11.236798 8.454029 7.806617 41 H 4.590845 10.713176 8.928505 6.117078 5.992601 42 H 11.103193 5.196264 2.574092 4.785660 6.269450 43 H 11.399019 4.809983 3.530686 4.758503 7.326252 36 37 38 39 40 36 H 0.000000 37 H 5.557767 0.000000 38 H 6.602880 2.270409 0.000000 39 H 8.327589 4.694884 2.449885 0.000000 40 H 6.605394 6.321147 4.958224 4.308188 0.000000 41 H 4.210103 4.781266 4.298676 4.956274 2.471501 42 H 2.489902 7.490544 8.829826 10.698464 9.011734 43 H 3.226459 6.970309 8.521905 10.599798 9.615148 41 42 43 41 H 0.000000 42 H 6.671314 0.000000 43 H 7.242948 1.772440 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267986 0.0643192 0.0618978 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0986432075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.0644839179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.003988 -0.002106 0.002284 Rot= 1.000000 0.000056 -0.000051 -0.000217 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2871 1785. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3217 973. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31442902 A.U. after 12 cycles NFock= 12 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 0.000014872 -0.000590798 -0.000663902 2 9 0.000321070 -0.000191219 0.000139125 3 9 0.000914224 0.000724738 -0.000455000 4 8 0.001099410 0.001522189 -0.000994875 5 1 -0.000365580 -0.001302901 -0.000426805 6 7 0.000095353 -0.000012381 -0.000100503 7 7 -0.000438843 -0.000072800 -0.000828734 8 7 0.001128733 0.000621099 0.002995737 9 7 -0.000412597 -0.000863520 -0.000115656 10 7 0.009405047 -0.013497604 -0.028807126 11 6 0.000405807 0.000410471 0.000850867 12 6 -0.000993261 -0.001409123 -0.000773155 13 6 -0.002084320 -0.000551098 -0.001114261 14 6 -0.000315889 0.000367757 0.000376588 15 6 -0.000283833 -0.000457732 0.000028946 16 6 0.000216856 -0.000075936 -0.000087593 17 6 -0.000864717 0.001112817 -0.000285960 18 6 0.000706337 -0.001649588 -0.000240833 19 6 -0.000291028 0.000049731 0.000275443 20 6 -0.000747641 0.000456265 0.000111233 21 6 -0.000323594 0.000274436 0.001404014 22 6 0.000467447 -0.000064602 -0.000797904 23 6 0.000899932 0.001271429 -0.000666658 24 6 -0.000186873 0.000794258 0.001009729 25 6 0.000054400 -0.000059382 -0.000100327 26 6 0.000128041 0.001449180 0.000410227 27 6 0.000787605 0.000794086 -0.001686315 28 6 -0.000273683 -0.000283380 0.001104983 29 6 0.000013446 -0.001537011 -0.000570508 30 6 -0.000351013 -0.000650730 0.000375590 31 6 -0.009724441 0.014236999 0.029348772 32 1 0.000017008 0.000079818 -0.000588874 33 1 0.000258609 0.000470210 -0.000223509 34 1 -0.000208855 -0.000464025 0.000047597 35 1 -0.000039624 0.000430956 0.000090754 36 1 0.000305208 0.000193605 0.000628940 37 1 -0.000405870 -0.000435193 0.000442608 38 1 0.000027179 -0.000841672 -0.000408409 39 1 -0.000203567 0.000032399 0.000581099 40 1 -0.000108159 0.000214100 0.000375792 41 1 0.000277392 0.000046065 -0.000654602 42 1 0.000180026 0.000595837 -0.000041712 43 1 0.000899388 -0.001137750 0.000035177 ------------------------------------------------------------------- Cartesian Forces: Max 0.029348772 RMS 0.004244048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033170971 RMS 0.002205532 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 57 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00531238 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29186 0.00004 0.00000 0.00006 0.00006 3.29192 R2 3.23686 0.00084 0.00000 0.00126 0.00126 3.23812 R3 2.53943 -0.00027 0.00000 -0.00041 -0.00041 2.53902 R4 2.54930 0.00115 0.00000 0.00173 0.00173 2.55103 R5 1.84784 0.00063 0.00000 0.00095 0.00095 1.84879 R6 2.59971 -0.00024 0.00000 -0.00036 -0.00036 2.59934 R7 2.56140 -0.00067 0.00000 -0.00101 -0.00101 2.56039 R8 2.50188 -0.00046 0.00000 -0.00069 -0.00069 2.50119 R9 2.55669 0.00072 0.00000 0.00109 0.00109 2.55777 R10 2.49708 -0.00001 0.00000 -0.00002 -0.00002 2.49705 R11 2.53204 0.00026 0.00000 0.00039 0.00039 2.53243 R12 2.74964 -0.00134 0.00000 -0.00202 -0.00202 2.74763 R13 2.46012 -0.00008 0.00000 -0.00012 -0.00012 2.46000 R14 2.60364 -0.00081 0.00000 -0.00123 -0.00123 2.60242 R15 2.21931 -0.03317 0.00000 -0.05000 -0.05000 2.16931 R16 2.04034 0.00037 0.00000 0.00056 0.00056 2.04089 R17 2.03864 0.00047 0.00000 0.00070 0.00070 2.03934 R18 2.87123 -0.00073 0.00000 -0.00110 -0.00110 2.87013 R19 2.05021 0.00058 0.00000 0.00088 0.00088 2.05109 R20 2.06113 0.00136 0.00000 0.00206 0.00206 2.06319 R21 2.98519 0.00019 0.00000 0.00029 0.00029 2.98548 R22 2.77007 0.00079 0.00000 0.00120 0.00120 2.77127 R23 2.78830 0.00036 0.00000 0.00054 0.00054 2.78884 R24 2.77030 0.00095 0.00000 0.00143 0.00143 2.77173 R25 2.99597 0.00029 0.00000 0.00044 0.00044 2.99640 R26 2.54479 0.00020 0.00000 0.00030 0.00030 2.54508 R27 2.04355 0.00050 0.00000 0.00075 0.00075 2.04430 R28 2.73488 -0.00079 0.00000 -0.00119 -0.00119 2.73368 R29 2.55920 -0.00021 0.00000 -0.00032 -0.00032 2.55888 R30 2.05658 0.00031 0.00000 0.00046 0.00046 2.05704 R31 2.53163 -0.00023 0.00000 -0.00034 -0.00034 2.53129 R32 2.79471 -0.00082 0.00000 -0.00124 -0.00124 2.79346 R33 2.04920 0.00055 0.00000 0.00083 0.00083 2.05003 R34 2.58440 -0.00001 0.00000 -0.00002 -0.00002 2.58437 R35 2.03899 0.00072 0.00000 0.00109 0.00109 2.04008 R36 2.78983 -0.00007 0.00000 -0.00010 -0.00010 2.78973 R37 2.64806 -0.00056 0.00000 -0.00084 -0.00084 2.64722 R38 2.64722 -0.00086 0.00000 -0.00130 -0.00130 2.64593 R39 2.61845 0.00009 0.00000 0.00013 0.00013 2.61858 R40 2.04641 0.00088 0.00000 0.00133 0.00133 2.04774 R41 2.64649 -0.00046 0.00000 -0.00070 -0.00070 2.64579 R42 2.04680 0.00047 0.00000 0.00071 0.00071 2.04751 R43 2.64463 -0.00023 0.00000 -0.00035 -0.00035 2.64428 R44 2.70911 0.00085 0.00000 0.00129 0.00129 2.71040 R45 2.61917 0.00023 0.00000 0.00035 0.00035 2.61952 R46 2.04758 0.00026 0.00000 0.00039 0.00039 2.04797 R47 2.04555 0.00060 0.00000 0.00091 0.00091 2.04645 A1 1.55630 -0.00071 0.00000 -0.00106 -0.00106 1.55524 A2 1.85585 0.00235 0.00000 0.00355 0.00355 1.85940 A3 1.79537 -0.00016 0.00000 -0.00024 -0.00024 1.79513 A4 1.79337 0.00014 0.00000 0.00021 0.00021 1.79358 A5 1.91350 -0.00095 0.00000 -0.00143 -0.00143 1.91207 A6 2.09359 0.00036 0.00000 0.00055 0.00055 2.09414 A7 2.27583 0.00059 0.00000 0.00088 0.00088 2.27672 A8 1.94647 0.00086 0.00000 0.00130 0.00130 1.94776 A9 1.99914 0.00025 0.00000 0.00038 0.00038 1.99952 A10 2.16314 -0.00060 0.00000 -0.00091 -0.00091 2.16224 A11 2.12090 0.00035 0.00000 0.00052 0.00052 2.12143 A12 1.92336 0.00072 0.00000 0.00108 0.00108 1.92444 A13 2.21708 -0.00071 0.00000 -0.00107 -0.00107 2.21601 A14 2.14274 -0.00001 0.00000 -0.00001 -0.00001 2.14273 A15 1.92069 0.00062 0.00000 0.00094 0.00094 1.92163 A16 1.89302 -0.00028 0.00000 -0.00042 -0.00042 1.89259 A17 1.90855 -0.00049 0.00000 -0.00074 -0.00074 1.90782 A18 1.96247 -0.00006 0.00000 -0.00009 -0.00009 1.96238 A19 1.87424 0.00002 0.00000 0.00003 0.00003 1.87427 A20 1.90435 0.00017 0.00000 0.00026 0.00026 1.90461 A21 1.97969 -0.00077 0.00000 -0.00116 -0.00116 1.97854 A22 2.00332 -0.00013 0.00000 -0.00019 -0.00019 2.00313 A23 2.00631 0.00058 0.00000 0.00087 0.00087 2.00718 A24 2.10996 0.00081 0.00000 0.00123 0.00123 2.11119 A25 2.11423 0.00001 0.00000 0.00002 0.00002 2.11425 A26 2.02607 -0.00048 0.00000 -0.00072 -0.00072 2.02535 A27 2.16357 0.00039 0.00000 0.00059 0.00059 2.16416 A28 1.95355 0.00006 0.00000 0.00009 0.00009 1.95364 A29 2.07677 0.00005 0.00000 0.00007 0.00007 2.07684 A30 2.09307 -0.00019 0.00000 -0.00028 -0.00028 2.09279 A31 2.09734 0.00005 0.00000 0.00007 0.00007 2.09741 A32 2.08299 0.00008 0.00000 0.00012 0.00012 2.08311 A33 2.10275 -0.00012 0.00000 -0.00019 -0.00019 2.10256 A34 2.10813 -0.00020 0.00000 -0.00031 -0.00031 2.10783 A35 2.07262 0.00053 0.00000 0.00080 0.00080 2.07341 A36 2.08646 -0.00034 0.00000 -0.00052 -0.00052 2.08594 A37 2.04298 0.00062 0.00000 0.00093 0.00093 2.04391 A38 2.05787 0.00002 0.00000 0.00003 0.00003 2.05790 A39 2.16922 -0.00063 0.00000 -0.00095 -0.00095 2.16827 A40 2.11378 0.00019 0.00000 0.00028 0.00028 2.11406 A41 2.05605 0.00093 0.00000 0.00141 0.00141 2.05745 A42 2.10944 -0.00035 0.00000 -0.00052 -0.00052 2.10892 A43 2.11375 -0.00059 0.00000 -0.00089 -0.00089 2.11286 A44 2.19190 -0.00007 0.00000 -0.00010 -0.00010 2.19180 A45 2.02509 0.00056 0.00000 0.00084 0.00084 2.02593 A46 2.12941 -0.00026 0.00000 -0.00040 -0.00040 2.12902 A47 1.92219 0.00067 0.00000 0.00101 0.00101 1.92319 A48 1.94952 -0.00048 0.00000 -0.00073 -0.00073 1.94880 A49 1.99251 0.00002 0.00000 0.00002 0.00002 1.99254 A50 2.19034 0.00122 0.00000 0.00183 0.00183 2.19217 A51 2.10023 -0.00123 0.00000 -0.00186 -0.00186 2.09837 A52 1.92905 0.00076 0.00000 0.00114 0.00114 1.93019 A53 2.10221 -0.00021 0.00000 -0.00032 -0.00032 2.10189 A54 2.25188 -0.00054 0.00000 -0.00082 -0.00082 2.25106 A55 2.00040 -0.00092 0.00000 -0.00139 -0.00139 1.99901 A56 2.07819 0.00003 0.00000 0.00005 0.00005 2.07824 A57 2.20456 0.00089 0.00000 0.00134 0.00134 2.20590 A58 2.11542 0.00071 0.00000 0.00107 0.00107 2.11650 A59 2.08894 -0.00029 0.00000 -0.00043 -0.00043 2.08851 A60 2.07882 -0.00043 0.00000 -0.00064 -0.00064 2.07818 A61 2.10692 0.00020 0.00000 0.00030 0.00030 2.10721 A62 2.10521 -0.00041 0.00000 -0.00062 -0.00062 2.10459 A63 2.07100 0.00021 0.00000 0.00032 0.00032 2.07132 A64 2.08552 0.00065 0.00000 0.00098 0.00098 2.08650 A65 2.09789 0.00008 0.00000 0.00013 0.00013 2.09802 A66 2.09976 -0.00073 0.00000 -0.00110 -0.00110 2.09866 A67 2.10237 -0.00122 0.00000 -0.00184 -0.00184 2.10053 A68 2.08909 0.00083 0.00000 0.00125 0.00125 2.09034 A69 2.09172 0.00039 0.00000 0.00059 0.00059 2.09231 A70 2.08473 0.00073 0.00000 0.00110 0.00110 2.08583 A71 2.09967 -0.00073 0.00000 -0.00111 -0.00111 2.09856 A72 2.09878 0.00001 0.00000 0.00001 0.00001 2.09879 A73 2.10798 0.00007 0.00000 0.00011 0.00011 2.10809 A74 2.08253 -0.00043 0.00000 -0.00064 -0.00064 2.08188 A75 2.09267 0.00036 0.00000 0.00054 0.00054 2.09321 A76 3.14940 -0.00069 0.00000 -0.00104 -0.00104 3.14836 A77 3.13512 0.00040 0.00000 0.00060 0.00060 3.13573 D1 0.00753 -0.00006 0.00000 -0.00008 -0.00008 0.00745 D2 3.13337 -0.00006 0.00000 -0.00009 -0.00009 3.13328 D3 -0.00829 0.00004 0.00000 0.00006 0.00006 -0.00824 D4 3.12362 0.00000 0.00000 0.00001 0.00001 3.12362 D5 -0.84690 -0.00013 0.00000 -0.00020 -0.00020 -0.84711 D6 1.67896 0.00006 0.00000 0.00009 0.00009 1.67905 D7 2.89849 0.00012 0.00000 0.00018 0.00018 2.89867 D8 -0.00810 0.00001 0.00000 0.00001 0.00001 -0.00809 D9 3.13565 -0.00005 0.00000 -0.00008 -0.00008 3.13556 D10 0.00568 0.00007 0.00000 0.00010 0.00010 0.00578 D11 -3.13303 -0.00001 0.00000 -0.00002 -0.00002 -3.13305 D12 -0.00300 0.00011 0.00000 0.00017 0.00017 -0.00284 D13 3.11656 0.00007 0.00000 0.00011 0.00011 3.11667 D14 0.00699 -0.00007 0.00000 -0.00011 -0.00011 0.00688 D15 -3.13669 -0.00001 0.00000 -0.00002 -0.00002 -3.13671 D16 -0.00183 -0.00012 0.00000 -0.00018 -0.00018 -0.00201 D17 3.13702 -0.00004 0.00000 -0.00006 -0.00006 3.13696 D18 -3.11837 -0.00006 0.00000 -0.00010 -0.00010 -3.11846 D19 0.02048 0.00001 0.00000 0.00002 0.00002 0.02050 D20 -0.84471 0.00012 0.00000 0.00017 0.00017 -0.84454 D21 -2.99815 -0.00002 0.00000 -0.00004 -0.00004 -2.99819 D22 1.21005 0.00021 0.00000 0.00032 0.00032 1.21037 D23 2.26964 0.00004 0.00000 0.00007 0.00007 2.26971 D24 0.11620 -0.00010 0.00000 -0.00015 -0.00015 0.11605 D25 -1.95878 0.00014 0.00000 0.00021 0.00021 -1.95857 D26 -0.00449 0.00005 0.00000 0.00007 0.00007 -0.00441 D27 -3.13122 0.00003 0.00000 0.00005 0.00005 -3.13117 D28 -0.00219 -0.00002 0.00000 -0.00003 -0.00003 -0.00222 D29 -3.13489 -0.00002 0.00000 -0.00003 -0.00003 -3.13491 D30 1.17813 -0.00011 0.00000 -0.00017 -0.00017 1.17796 D31 -1.30607 0.00010 0.00000 0.00015 0.00015 -1.30593 D32 -2.60874 -0.00019 0.00000 -0.00028 -0.00028 -2.60902 D33 -2.99275 -0.00007 0.00000 -0.00011 -0.00011 -2.99286 D34 0.80624 0.00014 0.00000 0.00020 0.00020 0.80644 D35 -0.49643 -0.00015 0.00000 -0.00023 -0.00023 -0.49666 D36 -0.89776 0.00012 0.00000 0.00018 0.00018 -0.89759 D37 2.90122 0.00033 0.00000 0.00049 0.00049 2.90171 D38 1.59855 0.00004 0.00000 0.00006 0.00006 1.59862 D39 -0.03426 0.00031 0.00000 0.00047 0.00047 -0.03379 D40 -2.58620 0.00036 0.00000 0.00054 0.00054 -2.58566 D41 2.44171 -0.00011 0.00000 -0.00017 -0.00017 2.44154 D42 -0.11023 -0.00007 0.00000 -0.00010 -0.00010 -0.11033 D43 0.08449 0.00002 0.00000 0.00003 0.00003 0.08451 D44 2.68167 -0.00009 0.00000 -0.00013 -0.00013 2.68154 D45 -2.40275 0.00056 0.00000 0.00084 0.00084 -2.40191 D46 0.19444 0.00045 0.00000 0.00068 0.00068 0.19512 D47 -2.87301 -0.00007 0.00000 -0.00010 -0.00010 -2.87311 D48 0.28402 -0.00001 0.00000 -0.00002 -0.00002 0.28400 D49 -0.25176 0.00003 0.00000 0.00005 0.00005 -0.25171 D50 2.90527 0.00008 0.00000 0.00013 0.00013 2.90540 D51 2.31241 -0.00015 0.00000 -0.00023 -0.00023 2.31218 D52 -0.81375 -0.00010 0.00000 -0.00015 -0.00015 -0.81390 D53 0.01721 -0.00022 0.00000 -0.00032 -0.00032 0.01689 D54 3.06421 -0.00026 0.00000 -0.00039 -0.00039 3.06382 D55 -2.55586 -0.00001 0.00000 -0.00001 -0.00001 -2.55587 D56 0.49114 -0.00005 0.00000 -0.00008 -0.00008 0.49107 D57 1.16920 0.00010 0.00000 0.00014 0.00014 1.16934 D58 -2.06699 0.00005 0.00000 0.00008 0.00007 -2.06691 D59 -0.23374 -0.00048 0.00000 -0.00073 -0.00073 -0.23447 D60 -2.57092 -0.00023 0.00000 -0.00034 -0.00034 -2.57126 D61 2.28389 -0.00059 0.00000 -0.00090 -0.00090 2.28299 D62 -0.05329 -0.00034 0.00000 -0.00051 -0.00051 -0.05380 D63 3.12794 0.00003 0.00000 0.00005 0.00005 3.12800 D64 -0.20712 -0.00002 0.00000 -0.00002 -0.00002 -0.20714 D65 -0.02926 -0.00002 0.00000 -0.00003 -0.00003 -0.02929 D66 2.91886 -0.00007 0.00000 -0.00010 -0.00010 2.91876 D67 -2.84982 -0.00006 0.00000 -0.00009 -0.00009 -2.84991 D68 0.45753 -0.00004 0.00000 -0.00006 -0.00006 0.45746 D69 0.48130 0.00007 0.00000 0.00011 0.00011 0.48141 D70 -2.49454 0.00009 0.00000 0.00013 0.00013 -2.49440 D71 -0.24895 0.00004 0.00000 0.00006 0.00006 -0.24889 D72 2.71525 0.00010 0.00000 0.00014 0.00014 2.71539 D73 2.79824 -0.00010 0.00000 -0.00015 -0.00015 2.79809 D74 -0.24587 -0.00012 0.00000 -0.00018 -0.00018 -0.24606 D75 -0.05742 0.00020 0.00000 0.00030 0.00030 -0.05713 D76 3.06751 0.00020 0.00000 0.00031 0.00031 3.06782 D77 1.28258 -0.00017 0.00000 -0.00026 -0.00026 1.28232 D78 -1.87567 -0.00016 0.00000 -0.00025 -0.00025 -1.87592 D79 -2.67441 0.00003 0.00000 0.00005 0.00005 -2.67436 D80 0.45053 0.00004 0.00000 0.00006 0.00006 0.45059 D81 0.00780 -0.00002 0.00000 -0.00003 -0.00003 0.00777 D82 3.13975 -0.00003 0.00000 -0.00004 -0.00004 3.13970 D83 -3.12305 0.00001 0.00000 0.00002 0.00002 -3.12303 D84 0.00890 0.00001 0.00000 0.00001 0.00001 0.00890 D85 -2.96067 0.00002 0.00000 0.00003 0.00003 -2.96064 D86 0.18171 0.00001 0.00000 0.00002 0.00002 0.18172 D87 0.19096 0.00003 0.00000 0.00005 0.00005 0.19101 D88 -2.94985 0.00002 0.00000 0.00004 0.00004 -2.94981 D89 -3.13232 0.00000 0.00000 0.00000 0.00000 -3.13231 D90 0.02145 -0.00001 0.00000 -0.00001 -0.00001 0.02144 D91 0.00850 0.00001 0.00000 0.00002 0.00002 0.00851 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12092 D93 3.13376 0.00001 0.00000 0.00002 0.00002 3.13378 D94 -0.00593 -0.00000 0.00000 -0.00000 -0.00000 -0.00593 D95 -0.00707 0.00000 0.00000 0.00001 0.00001 -0.00706 D96 3.13643 -0.00001 0.00000 -0.00001 -0.00001 3.13642 D97 -0.00426 -0.00001 0.00000 -0.00002 -0.00002 -0.00427 D98 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D99 3.12540 -0.00001 0.00000 -0.00001 -0.00001 3.12539 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00150 -0.00001 0.00000 -0.00001 -0.00001 -0.00151 D102 -3.13995 -0.00001 0.00000 -0.00002 -0.00002 -3.13998 D103 3.13452 -0.00001 0.00000 -0.00002 -0.00002 3.13450 D104 -0.00393 -0.00002 0.00000 -0.00003 -0.00003 -0.00396 D105 0.00291 0.00002 0.00000 0.00003 0.00003 0.00294 D106 -3.14009 0.00000 0.00000 0.00001 0.00001 -3.14008 D107 3.14135 0.00003 0.00000 0.00005 0.00005 3.14140 D108 -0.00165 0.00001 0.00000 0.00002 0.00002 -0.00163 D109 0.00144 -0.00002 0.00000 -0.00003 -0.00003 0.00141 D110 3.14111 -0.00001 0.00000 -0.00001 -0.00001 3.14110 D111 -3.13875 -0.00000 0.00000 -0.00000 -0.00000 -3.13875 D112 0.00092 0.00001 0.00000 0.00002 0.00002 0.00094 Item Value Threshold Converged? Maximum Force 0.033171 0.000002 NO RMS Force 0.002206 0.000001 NO Maximum Displacement 0.045192 0.000006 NO RMS Displacement 0.005313 0.000004 NO Predicted change in Energy=-3.723260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731273 5.249229 7.315060 2 9 0 -1.078621 8.016542 3.881704 3 9 0 3.945218 9.706158 4.064949 4 8 0 3.118264 5.632862 4.860018 5 1 0 3.288627 5.420088 3.920420 6 7 0 5.190858 7.480854 0.925605 7 7 0 4.350560 6.043644 2.441744 8 7 0 4.954820 7.084058 3.061753 9 7 0 2.069414 7.512316 8.476902 10 7 0 -0.542421 9.398508 15.364373 11 6 0 4.514772 6.330823 1.162440 12 6 0 5.446782 7.928337 2.144664 13 6 0 4.964328 7.158579 4.513792 14 6 0 3.566917 6.917992 5.057970 15 6 0 2.451390 8.031892 4.954327 16 6 0 1.094082 7.560300 4.617776 17 6 0 0.156295 8.434894 4.206058 18 6 0 0.398347 9.854826 4.339711 19 6 0 1.688566 10.265351 4.319873 20 6 0 2.694917 9.393597 4.466712 21 6 0 3.121031 7.544760 6.306549 22 6 0 2.340688 6.880179 7.371717 23 6 0 1.069475 5.470623 8.880062 24 6 0 1.348280 6.725396 9.347095 25 6 0 0.943596 7.284084 10.652254 26 6 0 0.401633 6.469888 11.655116 27 6 0 0.015332 7.007828 12.872300 28 6 0 0.173962 8.379752 13.102351 29 6 0 0.720249 9.204166 12.112438 30 6 0 1.100957 8.653382 10.898672 31 6 0 -0.222448 8.941213 14.361233 32 1 0 4.133907 5.685187 0.384954 33 1 0 5.969163 8.835604 2.406584 34 1 0 0.857447 6.509575 4.719101 35 1 0 -0.443121 10.492378 4.605007 36 1 0 3.764429 8.321157 6.706676 37 1 0 0.512843 4.677213 9.355584 38 1 0 0.286695 5.403937 11.497741 39 1 0 -0.401781 6.369967 13.642437 40 1 0 0.843504 10.265630 12.292978 41 1 0 1.524060 9.285159 10.127574 42 1 0 5.361571 8.125685 4.805296 43 1 0 5.609142 6.372383 4.911431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228906 0.000000 3 F 5.943820 5.303521 0.000000 4 O 2.845725 4.924721 4.231753 0.000000 5 H 3.738733 5.080938 4.338479 0.978336 0.000000 6 N 7.600922 6.952112 4.044636 4.815633 4.102944 7 N 5.589362 5.953304 4.026550 2.745058 1.924320 8 N 5.643445 6.159891 2.983473 2.951722 2.506452 9 N 2.566278 5.592872 5.272278 4.208834 5.159984 10 N 9.336897 11.577954 12.161848 11.744028 12.707039 11 C 6.839038 6.443764 4.487966 4.013660 3.152669 12 C 6.907649 6.753219 3.017091 4.250217 3.755297 13 C 4.684589 6.136194 2.780325 2.419843 2.486447 14 C 3.353925 4.916446 2.983802 1.375513 1.901364 15 C 3.719522 3.689409 2.413645 2.491779 2.931118 16 C 3.608656 2.338931 3.610997 2.805532 3.143699 17 C 4.721749 1.343593 3.998995 4.129444 4.356851 18 C 5.642776 2.402185 3.560603 5.049124 5.310031 19 C 5.842470 3.592556 2.338837 4.878089 5.118235 20 C 5.120301 4.059323 1.349948 3.804871 4.054590 21 C 2.866703 4.872323 3.221132 2.397460 3.199364 22 C 1.742010 5.016293 4.636312 2.910165 3.865477 23 C 1.713542 6.006630 7.028155 4.514932 5.433714 24 C 2.540654 6.117795 6.597734 4.945740 5.909110 25 C 3.987222 7.103957 7.633398 6.403571 7.368260 26 C 4.700430 8.062830 8.980037 7.365735 8.322400 27 C 6.076187 9.112906 10.014710 8.701459 9.662895 28 C 6.761518 9.312422 9.882123 9.173351 10.137485 29 C 6.299090 8.508311 8.684152 8.432217 9.382162 30 C 4.982754 7.375227 7.476492 7.046873 7.996006 31 C 8.191235 10.555027 11.134094 10.600879 11.564452 32 H 7.347726 6.695740 5.454005 4.589168 3.644763 33 H 7.410461 7.246937 2.757606 4.940093 4.598122 34 H 3.015136 2.592401 4.492258 2.428945 2.781278 35 H 6.289911 2.656462 4.490804 6.030206 6.334250 36 H 3.733711 5.615015 2.988250 3.324847 4.050409 37 H 2.444486 6.606606 8.066120 5.283143 6.147995 38 H 4.427817 8.166628 9.334896 7.220081 8.150316 39 H 6.770648 9.921756 11.034258 9.490255 10.442174 40 H 7.122646 8.916417 8.811021 9.049087 9.977857 41 H 4.923607 6.884347 6.541763 6.605143 7.522050 42 H 5.268015 6.506997 2.247680 3.354041 3.521414 43 H 4.698593 6.963460 3.820894 2.598848 2.696991 6 7 8 9 10 6 N 0.000000 7 N 2.251743 0.000000 8 N 2.185472 1.353514 0.000000 9 N 8.171076 6.616930 6.150838 0.000000 10 N 15.653303 14.219379 13.672264 7.603727 0.000000 11 C 1.354900 1.321384 2.090071 7.802375 15.384434 12 C 1.323572 2.200460 1.340107 7.188666 14.587414 13 C 3.609745 2.431702 1.453981 4.920559 12.372416 14 C 4.475538 2.867616 2.436952 3.779528 11.369325 15 C 4.902951 3.724654 3.278320 3.581117 10.917857 16 C 5.515616 4.200002 4.189667 3.980757 11.024813 17 C 6.084274 5.140305 5.114688 4.769830 11.221620 18 C 6.345079 5.809249 5.483774 5.039461 11.074134 19 C 5.616096 5.332578 4.729895 5.000514 11.300872 20 C 4.735794 4.250157 3.523499 4.473488 11.368351 21 C 5.765659 4.324559 3.755493 2.411926 9.944921 22 C 7.073658 5.389250 5.044902 1.301776 8.862102 23 C 9.181515 7.248849 7.179958 2.308880 7.750663 24 C 9.287498 7.560579 7.255432 1.377139 6.850395 25 C 10.615350 8.975443 8.587528 2.460023 5.374300 26 C 11.793266 10.033042 9.744465 3.737538 4.819403 27 C 13.028175 11.336682 10.984133 4.877836 3.498124 28 C 13.200394 11.685457 11.195938 5.073456 2.582211 29 C 12.169691 10.802332 10.214761 4.230806 3.493879 30 C 10.842702 9.428165 8.873125 2.846913 4.816470 31 C 14.558593 13.091315 12.567075 6.474545 1.147951 32 H 2.152642 2.099003 3.129855 8.548693 16.125750 33 H 2.152767 3.227406 2.127452 7.335386 14.512818 34 H 5.840586 4.195865 4.457050 4.073748 11.118785 35 H 7.372177 6.888419 6.567803 5.494103 10.815284 36 H 6.013451 4.870345 4.029008 2.580891 9.729613 37 H 10.040357 8.024736 8.070710 3.351537 7.714257 38 H 11.837840 9.946623 9.786730 4.092532 5.620932 39 H 13.936624 12.171556 11.880824 5.839051 3.486676 40 H 12.484856 11.277031 10.594377 4.862718 3.479390 41 H 10.068622 8.807298 8.157253 2.482962 5.630920 42 H 3.936616 3.308083 2.071322 4.969428 12.164346 43 H 4.158182 2.791318 2.087086 5.151865 12.500527 11 12 13 14 15 11 C 0.000000 12 C 2.094149 0.000000 13 C 3.481213 2.537332 0.000000 14 C 4.051957 3.611376 1.518806 0.000000 15 C 4.639999 4.108199 2.696591 1.579846 0.000000 16 C 5.015185 5.019734 3.892429 2.592536 1.475789 17 C 5.717259 5.700456 4.984061 3.828719 2.447403 18 C 6.281609 5.832348 5.305491 4.379581 2.813509 19 C 5.782502 4.931263 4.518878 3.908683 2.443926 20 C 4.859081 3.887371 3.185553 2.690463 1.466736 21 C 5.466078 4.783046 2.600165 1.466492 1.585629 22 C 6.601784 6.169970 3.889567 2.618872 2.680013 23 C 8.495393 8.400402 6.089614 4.789622 4.886838 24 C 8.784699 8.373756 6.051799 4.832808 4.713830 25 C 10.184232 9.647426 7.339125 6.189657 5.941299 26 C 11.270914 10.864128 8.502411 7.330904 7.179271 27 C 12.562807 12.059442 9.714934 8.584030 8.347298 28 C 12.868652 12.168701 9.909703 8.852172 8.467466 29 C 11.939722 11.105150 8.940696 7.943275 7.457186 30 C 10.575568 9.800232 7.610964 6.573153 6.127411 31 C 14.264064 13.505948 11.271758 10.247117 9.821719 32 H 1.079994 3.138780 4.461814 4.866043 5.405281 33 H 3.152313 1.079175 2.874444 4.059294 4.417202 34 H 5.104685 5.450009 4.162911 2.760953 2.216627 35 H 7.331473 6.878847 6.353191 5.390901 3.814998 36 H 5.938266 4.878172 2.756825 2.173962 2.208726 37 H 9.267009 9.322602 7.029640 5.728694 5.863693 38 H 11.205097 10.976299 8.586883 7.383960 7.376199 39 H 13.413588 12.993575 10.618343 9.473329 9.294398 40 H 12.363244 11.386016 9.335453 8.424310 7.837772 41 H 9.901822 8.997530 6.918984 5.956310 5.403064 42 H 4.148373 2.669301 1.085389 2.177877 2.915503 43 H 3.905677 3.178420 1.091791 2.118926 3.567521 16 17 18 19 20 16 C 0.000000 17 C 1.346800 0.000000 18 C 2.413756 1.446603 0.000000 19 C 2.785581 2.389850 1.354101 0.000000 20 C 2.438539 2.726106 2.345868 1.339500 0.000000 21 C 2.638317 3.740863 4.076501 3.660663 2.642871 22 C 3.098513 4.148507 4.670575 4.604173 3.857694 23 C 4.747045 5.609556 6.347160 6.645902 6.124496 24 C 4.809173 5.547385 5.980769 6.157925 5.722837 25 C 6.042671 6.595275 6.837705 7.038607 6.765952 26 C 7.154903 7.707782 8.060581 8.358680 8.091995 27 C 8.343026 8.784084 9.003175 9.303504 9.139255 28 C 8.573571 8.896481 8.888759 9.109414 9.053030 29 C 7.681927 7.963709 7.806552 7.923877 7.898881 30 C 6.375307 6.762486 6.705006 6.798848 6.667739 31 C 9.928501 10.174841 10.082211 10.307000 10.325561 32 H 5.538354 6.163045 6.854225 6.514689 5.699451 33 H 5.502925 6.098205 5.984128 4.901873 3.908474 34 H 1.081797 2.112269 3.397854 3.867298 3.428932 35 H 3.310625 2.179839 1.088541 2.162621 3.327721 36 H 3.474646 4.391430 4.391489 3.712941 2.703964 37 H 5.576455 6.384740 7.209699 7.613671 7.134899 38 H 7.255046 7.897617 8.429725 8.781821 8.435182 39 H 9.224912 9.675775 9.966201 10.317644 10.145236 40 H 8.141887 8.319984 7.976301 8.017764 8.089413 41 H 5.789464 6.136618 5.923774 5.892133 5.781697 42 H 4.308862 5.248770 5.276390 4.278407 2.972084 43 H 4.677943 5.872397 6.293383 5.556623 4.221163 21 22 23 24 25 21 C 0.000000 22 C 1.478238 0.000000 23 C 3.890231 2.424446 0.000000 24 C 3.613714 2.216066 1.367592 0.000000 25 C 4.867683 3.588444 2.538730 1.476259 0.000000 26 C 6.095707 4.719722 3.024147 2.507665 1.400846 27 C 7.283046 5.973273 4.405925 3.779363 2.422105 28 C 7.454217 6.307423 5.205064 4.268238 2.792096 29 C 6.498133 5.522786 4.950712 3.766409 2.422547 30 C 5.137835 4.137704 3.769049 2.487105 1.400165 31 C 8.832150 7.724692 6.614930 5.702509 4.226377 32 H 6.288817 7.311532 9.033474 9.442549 10.869775 33 H 4.998785 6.453066 8.788399 8.600943 9.780318 34 H 2.952187 3.061654 4.293946 4.658952 5.984112 35 H 4.928171 5.334065 6.766244 6.315589 6.984650 36 H 1.084829 2.132072 4.484632 3.918678 4.959860 37 H 4.931742 3.482787 1.079564 2.212031 2.943242 38 H 6.290077 4.839654 2.733027 2.738338 2.163635 39 H 8.222263 6.863191 5.064941 4.651774 3.403945 40 H 6.958994 6.158055 5.889919 4.633171 3.404645 41 H 4.492164 3.747740 4.039012 2.681871 2.148611 42 H 2.758850 4.154941 6.486537 6.220551 7.376566 43 H 3.084075 4.122336 6.096867 6.160737 7.453561 26 27 28 29 30 26 C 0.000000 27 C 1.385693 0.000000 28 C 2.407053 1.400094 0.000000 29 C 2.790508 2.428621 1.399291 0.000000 30 C 2.414313 2.789558 2.406323 1.386192 0.000000 31 C 3.717525 2.451823 1.434282 2.452530 3.718007 32 H 11.897991 13.215364 13.589482 12.711025 11.337868 33 H 11.051214 12.178673 12.173396 11.040404 9.790209 34 H 6.951090 8.211703 8.616472 7.870265 6.545404 35 H 8.160764 8.983340 8.777746 7.705481 6.736194 36 H 6.262799 7.334540 7.334817 6.266498 4.977679 37 H 2.917858 4.248126 5.278437 5.304390 4.305452 38 H 1.083618 2.129675 3.382743 3.873959 3.403057 39 H 2.145904 1.083495 2.159261 3.410650 3.873042 40 H 3.874245 3.410976 2.158682 1.083740 2.147024 41 H 3.393962 3.872469 3.389959 2.142978 1.082936 42 H 8.617580 9.742096 9.788614 8.723492 7.453894 43 H 8.520854 9.750382 10.033040 9.152856 7.834140 31 32 33 34 35 31 C 0.000000 32 H 14.997197 0.000000 33 H 13.463314 4.168966 0.000000 34 H 10.002487 5.495419 6.073531 0.000000 35 H 9.881233 7.865565 6.978205 4.191325 0.000000 36 H 8.652855 6.859229 4.859660 3.960155 5.180221 37 H 6.616560 9.726269 9.764847 4.997327 7.569543 38 H 4.579425 11.763256 11.256816 6.891891 8.598526 39 H 2.675843 14.028623 13.149627 9.012828 9.933334 40 H 2.677315 13.176048 11.227561 8.454097 7.798187 41 H 4.592653 10.709330 8.920466 6.115539 5.985476 42 H 11.097851 5.196404 2.574290 4.786060 6.271825 43 H 11.397591 4.810151 3.531477 4.757565 7.327902 36 37 38 39 40 36 H 0.000000 37 H 5.555884 0.000000 38 H 6.599932 2.273348 0.000000 39 H 8.322814 4.698836 2.450904 0.000000 40 H 6.596935 6.322027 4.957670 4.306735 0.000000 41 H 4.201321 4.780344 4.297943 4.955953 2.472540 42 H 2.490847 7.490476 8.828992 10.695506 9.003204 43 H 3.228559 6.971109 8.523251 10.600079 9.610198 41 42 43 41 H 0.000000 42 H 6.663146 0.000000 43 H 7.237424 1.773873 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3264186 0.0643826 0.0619722 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.6904419041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.6562784003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000949 -0.000725 -0.000202 Rot= 1.000000 0.000004 -0.000022 -0.000060 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 2.89D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1216 241. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2430 2001. Error on total polarization charges = 0.01000 SCF Done: E(RwB97XD) = -1754.31460370 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000041843 -0.000298449 -0.000287880 2 9 0.000171847 -0.000156305 0.000091181 3 9 0.000372511 0.000225673 -0.000178706 4 8 0.000815935 0.001002629 -0.000952817 5 1 -0.000282725 -0.000758259 0.000070362 6 7 0.000213476 0.000201463 -0.000206264 7 7 -0.000374648 -0.000040767 -0.000612547 8 7 0.000859118 0.000370916 0.001562393 9 7 -0.000129406 -0.000365955 -0.000242099 10 7 -0.008317571 0.011764516 0.026618677 11 6 0.000081971 -0.000122004 0.000733251 12 6 -0.000620189 -0.000742180 -0.000207167 13 6 -0.001278856 -0.000455685 -0.000438131 14 6 -0.000469216 0.000422437 0.000346373 15 6 -0.000010744 -0.000122449 -0.000134310 16 6 0.000231679 -0.000162014 -0.000059503 17 6 -0.000537891 0.000651747 -0.000219996 18 6 0.000309863 -0.001055131 -0.000158263 19 6 -0.000161106 0.000077363 0.000197319 20 6 -0.000317888 0.000230260 0.000065498 21 6 -0.000063421 0.000128976 0.000795065 22 6 0.000333792 -0.000029428 -0.000502279 23 6 0.000506601 0.000641011 -0.000392800 24 6 -0.000247505 0.000278131 0.000734780 25 6 0.000043584 -0.000223224 -0.000183681 26 6 0.000008644 0.000656708 0.000370381 27 6 0.000553443 0.000696094 -0.001134880 28 6 0.000076779 -0.000497539 0.000092905 29 6 -0.000069399 -0.001254727 -0.000248758 30 6 -0.000176831 -0.000001661 0.000226873 31 6 0.007877279 -0.010920548 -0.025682420 32 1 0.000048940 0.000126928 -0.000362109 33 1 0.000129872 0.000255337 -0.000205327 34 1 -0.000115389 -0.000184024 0.000026909 35 1 0.000039794 0.000310324 0.000067911 36 1 0.000162650 -0.000006938 0.000371313 37 1 -0.000196797 -0.000174742 0.000243417 38 1 0.000046397 -0.000393737 -0.000285843 39 1 -0.000107466 0.000068149 0.000349984 40 1 -0.000077312 0.000124522 0.000259403 41 1 0.000138704 -0.000064975 -0.000355780 42 1 0.000101170 0.000365708 -0.000080780 43 1 0.000472156 -0.000568153 -0.000091655 ------------------------------------------------------------------- Cartesian Forces: Max 0.026618677 RMS 0.003715266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030266114 RMS 0.001989660 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 57 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00447673 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29192 0.00004 0.00000 0.00007 0.00007 3.29199 R2 3.23812 0.00046 0.00000 0.00076 0.00076 3.23889 R3 2.53902 -0.00013 0.00000 -0.00022 -0.00022 2.53880 R4 2.55103 0.00045 0.00000 0.00075 0.00075 2.55178 R5 1.84879 0.00005 0.00000 0.00008 0.00008 1.84887 R6 2.59934 -0.00027 0.00000 -0.00045 -0.00045 2.59889 R7 2.56039 -0.00012 0.00000 -0.00021 -0.00021 2.56018 R8 2.50119 -0.00022 0.00000 -0.00036 -0.00036 2.50083 R9 2.55777 0.00052 0.00000 0.00086 0.00086 2.55863 R10 2.49705 -0.00014 0.00000 -0.00023 -0.00023 2.49682 R11 2.53243 0.00009 0.00000 0.00015 0.00015 2.53258 R12 2.74763 -0.00071 0.00000 -0.00117 -0.00117 2.74646 R13 2.46000 -0.00002 0.00000 -0.00004 -0.00004 2.45996 R14 2.60242 -0.00020 0.00000 -0.00033 -0.00033 2.60209 R15 2.16931 0.03027 0.00000 0.05000 0.05000 2.21931 R16 2.04089 0.00017 0.00000 0.00028 0.00028 2.04117 R17 2.03934 0.00023 0.00000 0.00037 0.00037 2.03972 R18 2.87013 -0.00047 0.00000 -0.00078 -0.00078 2.86935 R19 2.05109 0.00034 0.00000 0.00056 0.00056 2.05165 R20 2.06319 0.00066 0.00000 0.00108 0.00108 2.06427 R21 2.98548 -0.00013 0.00000 -0.00022 -0.00022 2.98525 R22 2.77127 0.00040 0.00000 0.00066 0.00066 2.77193 R23 2.78884 0.00016 0.00000 0.00026 0.00026 2.78910 R24 2.77173 0.00028 0.00000 0.00046 0.00046 2.77219 R25 2.99640 0.00022 0.00000 0.00037 0.00037 2.99677 R26 2.54508 0.00013 0.00000 0.00022 0.00022 2.54530 R27 2.04430 0.00021 0.00000 0.00034 0.00034 2.04464 R28 2.73368 -0.00043 0.00000 -0.00071 -0.00071 2.73297 R29 2.55888 -0.00005 0.00000 -0.00009 -0.00009 2.55879 R30 2.05704 0.00017 0.00000 0.00028 0.00028 2.05732 R31 2.53129 -0.00011 0.00000 -0.00018 -0.00018 2.53111 R32 2.79346 -0.00043 0.00000 -0.00071 -0.00071 2.79276 R33 2.05003 0.00023 0.00000 0.00038 0.00038 2.05041 R34 2.58437 -0.00004 0.00000 -0.00007 -0.00007 2.58431 R35 2.04008 0.00034 0.00000 0.00056 0.00056 2.04064 R36 2.78973 0.00001 0.00000 0.00002 0.00002 2.78975 R37 2.64722 -0.00028 0.00000 -0.00046 -0.00046 2.64676 R38 2.64593 -0.00031 0.00000 -0.00052 -0.00052 2.64541 R39 2.61858 0.00009 0.00000 0.00014 0.00014 2.61872 R40 2.04774 0.00042 0.00000 0.00070 0.00070 2.04844 R41 2.64579 -0.00042 0.00000 -0.00070 -0.00070 2.64510 R42 2.04751 0.00025 0.00000 0.00041 0.00041 2.04792 R43 2.64428 -0.00036 0.00000 -0.00059 -0.00059 2.64369 R44 2.71040 0.00127 0.00000 0.00211 0.00211 2.71251 R45 2.61952 0.00015 0.00000 0.00024 0.00024 2.61976 R46 2.04797 0.00016 0.00000 0.00026 0.00026 2.04823 R47 2.04645 0.00027 0.00000 0.00045 0.00045 2.04690 A1 1.55524 -0.00031 0.00000 -0.00051 -0.00051 1.55473 A2 1.85940 0.00150 0.00000 0.00248 0.00248 1.86188 A3 1.79513 -0.00013 0.00000 -0.00022 -0.00022 1.79491 A4 1.79358 0.00006 0.00000 0.00010 0.00010 1.79368 A5 1.91207 -0.00047 0.00000 -0.00078 -0.00078 1.91129 A6 2.09414 0.00020 0.00000 0.00033 0.00033 2.09447 A7 2.27672 0.00027 0.00000 0.00045 0.00045 2.27716 A8 1.94776 0.00052 0.00000 0.00085 0.00085 1.94862 A9 1.99952 0.00015 0.00000 0.00026 0.00026 1.99978 A10 2.16224 -0.00043 0.00000 -0.00071 -0.00071 2.16152 A11 2.12143 0.00028 0.00000 0.00046 0.00046 2.12188 A12 1.92444 0.00039 0.00000 0.00065 0.00065 1.92509 A13 2.21601 -0.00047 0.00000 -0.00078 -0.00078 2.21523 A14 2.14273 0.00008 0.00000 0.00013 0.00013 2.14286 A15 1.92163 0.00047 0.00000 0.00078 0.00078 1.92241 A16 1.89259 -0.00023 0.00000 -0.00039 -0.00039 1.89221 A17 1.90782 -0.00036 0.00000 -0.00059 -0.00059 1.90723 A18 1.96238 -0.00004 0.00000 -0.00007 -0.00007 1.96231 A19 1.87427 0.00002 0.00000 0.00004 0.00004 1.87431 A20 1.90461 0.00012 0.00000 0.00021 0.00021 1.90482 A21 1.97854 -0.00045 0.00000 -0.00074 -0.00074 1.97780 A22 2.00313 -0.00005 0.00000 -0.00009 -0.00009 2.00304 A23 2.00718 0.00035 0.00000 0.00057 0.00057 2.00775 A24 2.11119 0.00042 0.00000 0.00070 0.00070 2.11189 A25 2.11425 -0.00002 0.00000 -0.00004 -0.00004 2.11421 A26 2.02535 -0.00028 0.00000 -0.00047 -0.00047 2.02489 A27 2.16416 0.00018 0.00000 0.00029 0.00029 2.16445 A28 1.95364 0.00008 0.00000 0.00014 0.00014 1.95378 A29 2.07684 0.00002 0.00000 0.00004 0.00004 2.07688 A30 2.09279 -0.00013 0.00000 -0.00022 -0.00022 2.09258 A31 2.09741 0.00005 0.00000 0.00008 0.00008 2.09748 A32 2.08311 0.00005 0.00000 0.00008 0.00008 2.08319 A33 2.10256 -0.00009 0.00000 -0.00015 -0.00015 2.10241 A34 2.10783 -0.00014 0.00000 -0.00023 -0.00023 2.10760 A35 2.07341 0.00039 0.00000 0.00064 0.00064 2.07405 A36 2.08594 -0.00026 0.00000 -0.00043 -0.00043 2.08551 A37 2.04391 0.00035 0.00000 0.00058 0.00058 2.04449 A38 2.05790 0.00011 0.00000 0.00018 0.00018 2.05807 A39 2.16827 -0.00045 0.00000 -0.00075 -0.00075 2.16752 A40 2.11406 0.00007 0.00000 0.00012 0.00012 2.11418 A41 2.05745 0.00033 0.00000 0.00054 0.00054 2.05800 A42 2.10892 -0.00002 0.00000 -0.00004 -0.00004 2.10888 A43 2.11286 -0.00031 0.00000 -0.00051 -0.00051 2.11236 A44 2.19180 0.00006 0.00000 0.00011 0.00011 2.19191 A45 2.02593 0.00031 0.00000 0.00051 0.00051 2.02644 A46 2.12902 -0.00007 0.00000 -0.00012 -0.00012 2.12890 A47 1.92319 0.00041 0.00000 0.00068 0.00068 1.92387 A48 1.94880 -0.00036 0.00000 -0.00059 -0.00059 1.94821 A49 1.99254 -0.00007 0.00000 -0.00011 -0.00011 1.99243 A50 2.19217 0.00082 0.00000 0.00136 0.00136 2.19353 A51 2.09837 -0.00076 0.00000 -0.00125 -0.00125 2.09712 A52 1.93019 0.00043 0.00000 0.00070 0.00070 1.93089 A53 2.10189 -0.00009 0.00000 -0.00014 -0.00014 2.10174 A54 2.25106 -0.00034 0.00000 -0.00056 -0.00056 2.25050 A55 1.99901 -0.00057 0.00000 -0.00094 -0.00094 1.99807 A56 2.07824 0.00005 0.00000 0.00008 0.00008 2.07832 A57 2.20590 0.00052 0.00000 0.00086 0.00086 2.20676 A58 2.11650 0.00046 0.00000 0.00077 0.00077 2.11727 A59 2.08851 -0.00010 0.00000 -0.00016 -0.00016 2.08834 A60 2.07818 -0.00037 0.00000 -0.00061 -0.00061 2.07757 A61 2.10721 0.00008 0.00000 0.00014 0.00014 2.10735 A62 2.10459 -0.00029 0.00000 -0.00048 -0.00048 2.10411 A63 2.07132 0.00021 0.00000 0.00034 0.00034 2.07166 A64 2.08650 0.00053 0.00000 0.00087 0.00087 2.08736 A65 2.09802 0.00002 0.00000 0.00003 0.00003 2.09805 A66 2.09866 -0.00055 0.00000 -0.00090 -0.00090 2.09776 A67 2.10053 -0.00082 0.00000 -0.00135 -0.00135 2.09918 A68 2.09034 0.00058 0.00000 0.00095 0.00095 2.09129 A69 2.09231 0.00024 0.00000 0.00040 0.00040 2.09271 A70 2.08583 0.00058 0.00000 0.00096 0.00096 2.08679 A71 2.09856 -0.00055 0.00000 -0.00091 -0.00091 2.09765 A72 2.09879 -0.00003 0.00000 -0.00005 -0.00005 2.09874 A73 2.10809 -0.00000 0.00000 -0.00001 -0.00001 2.10808 A74 2.08188 -0.00028 0.00000 -0.00047 -0.00047 2.08142 A75 2.09321 0.00029 0.00000 0.00047 0.00047 2.09368 A76 3.14836 -0.00061 0.00000 -0.00101 -0.00101 3.14736 A77 3.13573 0.00038 0.00000 0.00063 0.00063 3.13636 D1 0.00745 -0.00005 0.00000 -0.00008 -0.00008 0.00737 D2 3.13328 -0.00005 0.00000 -0.00008 -0.00008 3.13320 D3 -0.00824 0.00003 0.00000 0.00006 0.00006 -0.00818 D4 3.12362 0.00001 0.00000 0.00001 0.00001 3.12363 D5 -0.84711 -0.00006 0.00000 -0.00011 -0.00011 -0.84721 D6 1.67905 -0.00002 0.00000 -0.00003 -0.00003 1.67902 D7 2.89867 0.00013 0.00000 0.00022 0.00022 2.89888 D8 -0.00809 0.00001 0.00000 0.00001 0.00001 -0.00807 D9 3.13556 -0.00005 0.00000 -0.00008 -0.00008 3.13548 D10 0.00578 0.00006 0.00000 0.00010 0.00010 0.00588 D11 -3.13305 -0.00001 0.00000 -0.00002 -0.00002 -3.13306 D12 -0.00284 0.00011 0.00000 0.00018 0.00018 -0.00266 D13 3.11667 0.00006 0.00000 0.00010 0.00010 3.11677 D14 0.00688 -0.00007 0.00000 -0.00012 -0.00012 0.00677 D15 -3.13671 -0.00001 0.00000 -0.00002 -0.00002 -3.13674 D16 -0.00201 -0.00011 0.00000 -0.00018 -0.00018 -0.00219 D17 3.13696 -0.00004 0.00000 -0.00007 -0.00007 3.13689 D18 -3.11846 -0.00006 0.00000 -0.00010 -0.00010 -3.11856 D19 0.02050 0.00001 0.00000 0.00002 0.00002 0.02052 D20 -0.84454 0.00008 0.00000 0.00013 0.00013 -0.84441 D21 -2.99819 -0.00002 0.00000 -0.00003 -0.00003 -2.99822 D22 1.21037 0.00017 0.00000 0.00028 0.00028 1.21065 D23 2.26971 0.00001 0.00000 0.00002 0.00002 2.26972 D24 0.11605 -0.00008 0.00000 -0.00014 -0.00014 0.11592 D25 -1.95857 0.00011 0.00000 0.00018 0.00018 -1.95840 D26 -0.00441 0.00004 0.00000 0.00007 0.00007 -0.00434 D27 -3.13117 0.00003 0.00000 0.00004 0.00004 -3.13113 D28 -0.00222 -0.00001 0.00000 -0.00002 -0.00002 -0.00224 D29 -3.13491 -0.00001 0.00000 -0.00002 -0.00002 -3.13494 D30 1.17796 -0.00007 0.00000 -0.00011 -0.00011 1.17785 D31 -1.30593 0.00010 0.00000 0.00016 0.00016 -1.30576 D32 -2.60902 -0.00015 0.00000 -0.00024 -0.00024 -2.60926 D33 -2.99286 -0.00006 0.00000 -0.00010 -0.00010 -2.99296 D34 0.80644 0.00010 0.00000 0.00017 0.00017 0.80661 D35 -0.49666 -0.00014 0.00000 -0.00023 -0.00023 -0.49689 D36 -0.89759 0.00008 0.00000 0.00014 0.00014 -0.89745 D37 2.90171 0.00025 0.00000 0.00041 0.00041 2.90212 D38 1.59862 0.00000 0.00000 0.00001 0.00001 1.59862 D39 -0.03379 0.00022 0.00000 0.00036 0.00036 -0.03343 D40 -2.58566 0.00025 0.00000 0.00041 0.00041 -2.58525 D41 2.44154 -0.00008 0.00000 -0.00014 -0.00014 2.44140 D42 -0.11033 -0.00005 0.00000 -0.00009 -0.00009 -0.11042 D43 0.08451 -0.00002 0.00000 -0.00004 -0.00004 0.08447 D44 2.68154 -0.00009 0.00000 -0.00016 -0.00016 2.68138 D45 -2.40191 0.00033 0.00000 0.00055 0.00055 -2.40136 D46 0.19512 0.00026 0.00000 0.00043 0.00043 0.19555 D47 -2.87311 -0.00002 0.00000 -0.00003 -0.00003 -2.87314 D48 0.28400 0.00001 0.00000 0.00002 0.00002 0.28402 D49 -0.25171 0.00000 0.00000 0.00001 0.00001 -0.25171 D50 2.90540 0.00004 0.00000 0.00006 0.00006 2.90546 D51 2.31218 -0.00008 0.00000 -0.00013 -0.00013 2.31205 D52 -0.81390 -0.00004 0.00000 -0.00007 -0.00007 -0.81397 D53 0.01689 -0.00012 0.00000 -0.00020 -0.00020 0.01669 D54 3.06382 -0.00015 0.00000 -0.00025 -0.00025 3.06357 D55 -2.55587 0.00002 0.00000 0.00003 0.00003 -2.55583 D56 0.49107 -0.00001 0.00000 -0.00002 -0.00002 0.49105 D57 1.16934 0.00004 0.00000 0.00007 0.00007 1.16941 D58 -2.06691 0.00001 0.00000 0.00002 0.00002 -2.06689 D59 -0.23447 -0.00034 0.00000 -0.00057 -0.00057 -0.23504 D60 -2.57126 -0.00018 0.00000 -0.00030 -0.00030 -2.57156 D61 2.28299 -0.00035 0.00000 -0.00059 -0.00059 2.28241 D62 -0.05380 -0.00019 0.00000 -0.00032 -0.00032 -0.05412 D63 3.12800 0.00002 0.00000 0.00004 0.00004 3.12804 D64 -0.20714 -0.00001 0.00000 -0.00001 -0.00001 -0.20715 D65 -0.02929 -0.00001 0.00000 -0.00001 -0.00001 -0.02930 D66 2.91876 -0.00004 0.00000 -0.00006 -0.00006 2.91870 D67 -2.84991 -0.00006 0.00000 -0.00010 -0.00010 -2.85000 D68 0.45746 -0.00003 0.00000 -0.00004 -0.00004 0.45742 D69 0.48141 0.00003 0.00000 0.00004 0.00004 0.48146 D70 -2.49440 0.00006 0.00000 0.00010 0.00010 -2.49431 D71 -0.24889 0.00001 0.00000 0.00001 0.00001 -0.24888 D72 2.71539 0.00004 0.00000 0.00006 0.00006 2.71545 D73 2.79809 -0.00009 0.00000 -0.00014 -0.00014 2.79795 D74 -0.24606 -0.00007 0.00000 -0.00012 -0.00012 -0.24617 D75 -0.05713 0.00013 0.00000 0.00022 0.00022 -0.05691 D76 3.06782 0.00014 0.00000 0.00023 0.00023 3.06805 D77 1.28232 -0.00012 0.00000 -0.00019 -0.00019 1.28212 D78 -1.87592 -0.00011 0.00000 -0.00018 -0.00018 -1.87610 D79 -2.67436 0.00003 0.00000 0.00005 0.00005 -2.67431 D80 0.45059 0.00004 0.00000 0.00006 0.00006 0.45065 D81 0.00777 -0.00002 0.00000 -0.00003 -0.00003 0.00774 D82 3.13970 -0.00002 0.00000 -0.00004 -0.00004 3.13967 D83 -3.12303 0.00001 0.00000 0.00001 0.00001 -3.12301 D84 0.00890 0.00001 0.00000 0.00001 0.00001 0.00891 D85 -2.96064 0.00002 0.00000 0.00004 0.00004 -2.96061 D86 0.18172 0.00001 0.00000 0.00002 0.00002 0.18175 D87 0.19101 0.00003 0.00000 0.00004 0.00004 0.19105 D88 -2.94981 0.00002 0.00000 0.00003 0.00003 -2.94978 D89 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D90 0.02144 -0.00001 0.00000 -0.00001 -0.00001 0.02143 D91 0.00851 0.00001 0.00000 0.00001 0.00001 0.00852 D92 -3.12092 -0.00000 0.00000 -0.00000 -0.00000 -3.12092 D93 3.13378 0.00001 0.00000 0.00002 0.00002 3.13380 D94 -0.00593 -0.00000 0.00000 -0.00000 -0.00000 -0.00593 D95 -0.00706 0.00001 0.00000 0.00001 0.00001 -0.00705 D96 3.13642 -0.00001 0.00000 -0.00001 -0.00001 3.13640 D97 -0.00427 -0.00001 0.00000 -0.00002 -0.00002 -0.00429 D98 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12539 -0.00001 0.00000 -0.00001 -0.00001 3.12538 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00151 -0.00000 0.00000 -0.00001 -0.00001 -0.00152 D102 -3.13998 -0.00001 0.00000 -0.00002 -0.00002 -3.13999 D103 3.13450 -0.00001 0.00000 -0.00002 -0.00002 3.13449 D104 -0.00396 -0.00002 0.00000 -0.00003 -0.00003 -0.00399 D105 0.00294 0.00002 0.00000 0.00003 0.00003 0.00297 D106 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14008 D107 3.14140 0.00003 0.00000 0.00004 0.00004 3.14144 D108 -0.00163 0.00001 0.00000 0.00002 0.00002 -0.00161 D109 0.00141 -0.00002 0.00000 -0.00003 -0.00003 0.00137 D110 3.14110 -0.00000 0.00000 -0.00001 -0.00001 3.14109 D111 -3.13875 -0.00000 0.00000 -0.00001 -0.00001 -3.13876 D112 0.00094 0.00001 0.00000 0.00002 0.00002 0.00096 Item Value Threshold Converged? Maximum Force 0.030266 0.000002 NO RMS Force 0.001990 0.000001 NO Maximum Displacement 0.043594 0.000006 NO RMS Displacement 0.004477 0.000004 NO Predicted change in Energy=-5.113782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728989 5.245908 7.313453 2 9 0 -1.079116 8.014144 3.879944 3 9 0 3.943995 9.708104 4.067633 4 8 0 3.117834 5.632349 4.856107 5 1 0 3.287888 5.419050 3.916528 6 7 0 5.195082 7.485021 0.926468 7 7 0 4.351812 6.045921 2.439143 8 7 0 4.955926 7.085237 3.062121 9 7 0 2.068535 7.508673 8.475355 10 7 0 -0.545843 9.413743 15.387442 11 6 0 4.518142 6.335085 1.160687 12 6 0 5.449329 7.930347 2.146459 13 6 0 4.963542 7.157551 4.513665 14 6 0 3.566092 6.916968 5.056592 15 6 0 2.450461 8.030708 4.954151 16 6 0 1.093499 7.558644 4.616263 17 6 0 0.155169 8.433197 4.205314 18 6 0 0.396596 9.852631 4.341307 19 6 0 1.686398 10.264375 4.322745 20 6 0 2.693527 9.393498 4.468601 21 6 0 3.119861 7.542203 6.306223 22 6 0 2.339366 6.876540 7.370084 23 6 0 1.067791 5.468456 8.878986 24 6 0 1.347211 6.722978 9.346220 25 6 0 0.943491 7.282688 10.651252 26 6 0 0.401320 6.470448 11.655250 27 6 0 0.016166 7.010165 12.872098 28 6 0 0.175783 8.381692 13.101588 29 6 0 0.722339 9.203730 12.110288 30 6 0 1.102071 8.651757 10.896611 31 6 0 -0.219706 8.945506 14.360978 32 1 0 4.138223 5.691175 0.381105 33 1 0 5.971971 8.837266 2.409875 34 1 0 0.857393 6.507465 4.716014 35 1 0 -0.445196 10.489688 4.607358 36 1 0 3.763083 8.318095 6.708149 37 1 0 0.510594 4.675348 9.355019 38 1 0 0.285337 5.404109 11.498733 39 1 0 -0.401267 6.373483 13.643343 40 1 0 0.846599 10.265354 12.290024 41 1 0 1.525504 9.282386 10.124423 42 1 0 5.361133 8.124348 4.806819 43 1 0 5.608075 6.369966 4.910585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228534 0.000000 3 F 5.945822 5.304373 0.000000 4 O 2.848995 4.923437 4.232732 0.000000 5 H 3.741555 5.080017 4.341578 0.978378 0.000000 6 N 7.604012 6.954750 4.046509 4.815540 4.104399 7 N 5.592684 5.953552 4.028633 2.745079 1.925504 8 N 5.645358 6.160636 2.985715 2.950907 2.507696 9 N 2.566206 5.592943 5.270945 4.209581 5.161031 10 N 9.366697 11.604558 12.181271 11.774145 12.737226 11 C 6.842675 6.445377 4.489681 4.013830 3.153935 12 C 6.909773 6.755189 3.019496 4.249572 3.756539 13 C 4.685672 6.135884 2.782758 2.418708 2.487322 14 C 3.355713 4.915918 2.985179 1.375274 1.902867 15 C 3.720475 3.689459 2.414584 2.491411 2.932354 16 C 3.609353 2.338782 3.611994 2.804651 3.143697 17 C 4.721890 1.343477 3.999943 4.128640 4.356881 18 C 5.641881 2.402211 3.560874 5.047864 5.310051 19 C 5.842188 3.592726 2.339074 4.877412 5.119273 20 C 5.121134 4.059799 1.350343 3.804792 4.056388 21 C 2.867404 4.872471 3.222051 2.397996 3.201039 22 C 1.742048 5.016098 4.636677 2.911032 3.866655 23 C 1.713945 6.006677 7.028250 4.518085 5.436659 24 C 2.541581 6.118362 6.596799 4.948302 5.911684 25 C 3.988281 7.104687 7.630840 6.405864 7.370607 26 C 4.702490 8.064123 8.978023 7.369546 8.326195 27 C 6.078232 9.114080 10.011260 8.704874 9.666335 28 C 6.763734 9.313892 9.877810 9.176192 10.140402 29 C 6.299788 8.508755 8.678580 8.433048 9.383151 30 C 4.983157 7.375482 7.471770 7.047539 7.996858 31 C 8.194636 10.557372 11.129731 10.604657 11.568303 32 H 7.352558 6.697662 5.455633 4.590239 3.646414 33 H 7.412545 7.249583 2.760291 4.939802 4.599838 34 H 3.016272 2.592135 4.493507 2.427971 2.780490 35 H 6.288661 2.656936 4.490788 6.029163 6.334393 36 H 3.733934 5.615872 2.989511 3.325604 4.052581 37 H 2.444999 6.606905 8.066804 5.287131 6.151718 38 H 4.430094 8.168230 9.334421 7.224930 8.155082 39 H 6.773251 9.923468 11.031556 9.494676 10.446613 40 H 7.123182 8.916601 8.804096 9.049109 9.978075 41 H 4.923019 6.883749 6.535674 6.604047 7.521257 42 H 5.268879 6.507538 2.250102 3.353339 3.522726 43 H 4.699424 6.963050 3.823990 2.597759 2.697343 6 7 8 9 10 6 N 0.000000 7 N 2.251733 0.000000 8 N 2.185873 1.353969 0.000000 9 N 8.170774 6.617314 6.149750 0.000000 10 N 15.677945 14.247375 13.696895 7.631593 0.000000 11 C 1.354791 1.321261 2.090414 7.802707 15.411769 12 C 1.323381 2.200289 1.340185 7.187662 14.610481 13 C 3.609547 2.431784 1.453364 4.919282 12.396885 14 C 4.475960 2.868295 2.436774 3.778985 11.395979 15 C 4.904381 3.725558 3.278879 3.580120 10.942768 16 C 5.517516 4.200569 4.190204 3.980676 11.052020 17 C 6.086920 5.141037 5.115775 4.769587 11.246904 18 C 6.347611 5.809733 5.484731 5.037844 11.094950 19 C 5.618752 5.333643 4.731375 4.998408 11.319628 20 C 4.737803 4.251457 3.524870 4.471828 11.389249 21 C 5.766418 4.325607 3.755550 2.410714 9.970385 22 C 7.074288 5.390180 5.044649 1.301754 8.890436 23 C 9.183878 7.251885 7.181051 2.308007 7.780045 24 C 9.288652 7.562655 7.255616 1.376965 6.878970 25 C 10.615479 8.976913 8.586823 2.459944 5.402870 26 C 11.794756 10.036096 9.744961 3.737546 4.846582 27 C 13.028612 11.339053 10.983738 4.877713 3.524202 28 C 13.199656 11.686863 11.194706 5.074121 2.609790 29 C 12.167055 10.801660 10.211787 4.230626 3.520246 30 C 10.840561 9.427616 8.870480 2.846608 4.843945 31 C 14.558125 13.093377 12.566302 6.476195 1.174410 32 H 2.152267 2.099282 3.130478 8.550075 16.155127 33 H 2.152352 3.227597 2.127764 7.334304 14.533804 34 H 5.842244 4.196203 4.457258 4.074547 11.148762 35 H 7.374938 6.889086 6.568879 5.492421 10.834112 36 H 6.014355 4.871733 4.029433 2.578696 9.751791 37 H 10.043862 8.028870 8.072738 3.350928 7.743292 38 H 11.840971 9.951096 9.788617 4.092653 5.647130 39 H 13.938205 12.175104 11.881430 5.839237 3.507985 40 H 12.480784 11.275193 10.590274 4.862522 3.501162 41 H 10.064725 8.804899 8.152997 2.482008 5.657482 42 H 3.936171 3.308244 2.070729 4.967736 12.186241 43 H 4.157776 2.791277 2.086559 5.150979 12.525966 11 12 13 14 15 11 C 0.000000 12 C 2.093733 0.000000 13 C 3.480990 2.537098 0.000000 14 C 4.052538 3.611425 1.518392 0.000000 15 C 4.641208 4.109308 2.696666 1.579729 0.000000 16 C 5.016600 5.021090 3.892124 2.592171 1.475926 17 C 5.719035 5.702619 4.984256 3.828579 2.447676 18 C 6.283042 5.834607 5.305672 4.378978 2.813066 19 C 5.784177 4.933918 4.519788 3.908569 2.443713 20 C 4.860597 3.889421 3.186606 2.690781 1.466981 21 C 5.467071 4.783379 2.600073 1.466840 1.585822 22 C 6.602791 6.169978 3.889010 2.618919 2.679772 23 C 8.498712 8.401530 6.089823 4.790657 4.886844 24 C 8.786821 8.373869 6.051471 4.833423 4.713554 25 C 10.185622 9.646426 7.338014 6.189669 5.940324 26 C 11.273970 10.864198 8.502248 7.331947 7.179005 27 C 12.565057 12.058413 9.713993 8.584450 8.346327 28 C 12.869723 12.166710 9.908258 8.852207 8.466290 29 C 11.938634 11.101523 8.937747 7.941714 7.454708 30 C 10.574721 9.797154 7.608259 6.571659 6.125086 31 C 14.265664 13.504184 11.270866 10.247869 9.821152 32 H 1.080142 3.138370 4.462002 4.867246 5.406913 33 H 3.151983 1.079372 2.874770 4.059668 4.418700 34 H 5.105991 5.450970 4.162213 2.760568 2.216945 35 H 7.333143 6.881255 6.353453 5.390415 3.814666 36 H 5.939425 4.878810 2.757485 2.174764 2.209542 37 H 9.271582 9.324669 7.030561 5.730393 5.864227 38 H 11.209753 10.977874 8.587860 7.386019 7.376879 39 H 13.417107 12.993523 10.618237 9.474577 9.294127 40 H 12.360800 11.381093 9.331636 8.421987 7.834606 41 H 9.899041 8.992903 6.914885 5.953327 5.399440 42 H 4.148057 2.668882 1.085686 2.177687 2.915902 43 H 3.905240 3.178110 1.092364 2.119015 3.567982 16 17 18 19 20 16 C 0.000000 17 C 1.346917 0.000000 18 C 2.413224 1.446227 0.000000 19 C 2.785437 2.389908 1.354055 0.000000 20 C 2.438971 2.726675 2.345825 1.339406 0.000000 21 C 2.638632 3.741268 4.076168 3.660495 2.643087 22 C 3.098545 4.148453 4.669578 4.603267 3.857344 23 C 4.747669 5.609437 6.345237 6.644008 6.123762 24 C 4.809907 5.547498 5.978926 6.155635 5.721487 25 C 6.043157 6.595092 6.835138 7.035081 6.763380 26 C 7.156160 7.708081 8.058098 8.355293 8.089891 27 C 8.343877 8.783933 8.999930 9.298978 9.136043 28 C 8.574401 8.896446 8.885659 9.104643 9.049377 29 C 7.681437 7.962663 7.802836 7.918345 7.894109 30 C 6.374774 6.761497 6.701627 6.793944 6.663498 31 C 9.930124 10.175485 10.079509 10.302367 10.322148 32 H 5.540247 6.165061 6.855704 6.516297 5.701049 33 H 5.504771 6.100988 5.987169 4.905288 3.911003 34 H 1.081977 2.112434 3.397481 3.867335 3.429546 35 H 3.310390 2.179732 1.088687 2.162282 3.327531 36 H 3.475548 4.392547 4.392035 3.713594 2.704813 37 H 5.577543 6.384921 7.207952 7.612064 7.134648 38 H 7.256966 7.898499 8.427958 8.779520 8.434296 39 H 9.226436 9.676178 9.963379 10.313628 10.142688 40 H 8.140876 8.318498 7.972136 8.011417 8.083683 41 H 5.787723 6.134719 5.919801 5.886395 5.776239 42 H 4.309179 5.249691 5.277337 4.279920 2.973425 43 H 4.677711 5.872693 6.293850 5.558015 4.222758 21 22 23 24 25 21 C 0.000000 22 C 1.477863 0.000000 23 C 3.889798 2.424127 0.000000 24 C 3.613171 2.216544 1.367556 0.000000 25 C 4.866540 3.588800 2.539255 1.476270 0.000000 26 C 6.095179 4.720549 3.025858 2.508007 1.400605 27 C 7.281943 5.973882 4.407689 3.779678 2.422056 28 C 7.453141 6.308463 5.207013 4.269234 2.793086 29 C 6.495841 5.522691 4.951052 3.766253 2.422415 30 C 5.135586 4.137473 3.769004 2.486763 1.399892 31 C 8.831820 7.726711 6.618139 5.704617 4.228482 32 H 6.290500 7.313467 9.038315 9.446039 10.872679 33 H 4.999325 6.453211 8.789156 8.600669 9.778682 34 H 2.952662 3.062115 4.295829 4.661028 5.986271 35 H 4.927823 5.333036 6.763779 6.313291 6.981544 36 H 1.085029 2.131480 4.483033 3.916665 4.956837 37 H 4.931763 3.482761 1.079859 2.211966 2.943780 38 H 6.290321 4.840747 2.734858 2.738668 2.163435 39 H 8.221775 6.864249 5.067179 4.652374 3.404062 40 H 6.956230 6.157777 5.890190 4.633036 3.404594 41 H 4.488748 3.746578 4.038153 2.681037 2.148274 42 H 2.758696 4.154326 6.486069 6.219451 7.374371 43 H 3.084341 4.121919 6.097140 6.160718 7.452964 26 27 28 29 30 26 C 0.000000 27 C 1.385769 0.000000 28 C 2.407408 1.399725 0.000000 29 C 2.789434 2.427089 1.398980 0.000000 30 C 2.413440 2.788649 2.406838 1.386320 0.000000 31 C 3.719214 2.453150 1.435396 2.453515 3.719573 32 H 11.902859 13.219530 13.592295 12.711413 11.338391 33 H 11.050382 12.176536 12.170294 11.035893 9.786472 34 H 6.954306 8.214748 8.619465 7.871682 6.546574 35 H 8.157429 8.979190 8.773893 7.701349 6.732512 36 H 6.260117 7.331053 7.331359 6.262075 4.973483 37 H 2.919827 4.250373 5.280706 5.304958 4.305598 38 H 1.083988 2.130258 3.383363 3.873253 3.402473 39 H 2.146174 1.083713 2.158561 3.409259 3.872350 40 H 3.873309 3.409499 2.157965 1.083878 2.147222 41 H 3.393260 3.871797 3.390650 2.143577 1.083173 42 H 8.616039 9.739548 9.785564 8.719181 7.450055 43 H 8.521204 9.750128 10.032416 9.150757 7.832187 31 32 33 34 35 31 C 0.000000 32 H 15.000635 0.000000 33 H 13.460217 4.168504 0.000000 34 H 10.006474 5.497418 6.074961 0.000000 35 H 9.877674 7.867316 6.981365 4.191259 0.000000 36 H 8.649974 6.860970 4.860440 3.961063 5.180613 37 H 6.620213 9.732560 9.766434 4.999729 7.567058 38 H 4.581376 11.769825 11.257518 6.895646 8.595804 39 H 2.676428 14.034225 13.148353 9.016617 9.929456 40 H 2.677285 13.174986 11.221685 8.455027 7.793742 41 H 4.594306 10.707723 8.915349 6.115345 5.981575 42 H 11.095134 5.196420 2.574242 4.786045 6.272804 43 H 11.397648 4.810136 3.531790 4.756653 7.328448 36 37 38 39 40 36 H 0.000000 37 H 5.554657 0.000000 38 H 6.598162 2.275378 0.000000 39 H 8.319871 4.701583 2.451625 0.000000 40 H 6.592043 6.322604 4.957102 4.305264 0.000000 41 H 4.196135 4.779835 4.297415 4.955498 2.473250 42 H 2.491255 7.490623 8.828653 10.693686 8.997959 43 H 3.229619 6.972018 8.524560 10.600626 9.607384 41 42 43 41 H 0.000000 42 H 6.658078 0.000000 43 H 7.234203 1.774712 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260503 0.0643264 0.0619325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.6435997659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6094502933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000295 -0.000833 0.001202 Rot= 1.000000 0.000027 -0.000012 -0.000034 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 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1905 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2496 1743. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31450462 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000093345 -0.000150460 -0.000059767 2 9 0.000104698 -0.000112441 0.000066546 3 9 0.000123134 0.000028794 -0.000060443 4 8 0.000553686 0.000612338 -0.000696576 5 1 -0.000190865 -0.000459922 0.000163553 6 7 0.000215162 0.000215131 -0.000218968 7 7 -0.000299976 0.000026175 -0.000376341 8 7 0.000625113 0.000164581 0.000757950 9 7 -0.000034271 -0.000096292 -0.000206974 10 7 0.009346207 -0.013507202 -0.028964995 11 6 -0.000016354 -0.000267698 0.000556885 12 6 -0.000412018 -0.000385096 0.000034909 13 6 -0.000742724 -0.000352237 -0.000064892 14 6 -0.000504744 0.000467925 0.000282112 15 6 0.000085541 -0.000006847 -0.000155467 16 6 0.000195475 -0.000180026 -0.000045126 17 6 -0.000322411 0.000352494 -0.000169028 18 6 0.000115018 -0.000658802 -0.000107788 19 6 -0.000112063 0.000071526 0.000137717 20 6 -0.000129680 0.000157891 0.000030217 21 6 0.000058051 0.000014244 0.000434626 22 6 0.000210724 0.000037896 -0.000220962 23 6 0.000287140 0.000250674 -0.000263674 24 6 -0.000185985 0.000130861 0.000513260 25 6 0.000078242 -0.000285273 -0.000341210 26 6 -0.000131020 0.000271510 0.000545508 27 6 0.000262638 -0.000263795 -0.000838388 28 6 -0.000358318 0.000263070 0.001461658 29 6 0.000249666 -0.000417985 -0.000676262 30 6 -0.000131321 0.000391687 0.000317084 31 6 -0.009285154 0.013555804 0.028351982 32 1 0.000057837 0.000136537 -0.000234763 33 1 0.000060878 0.000137911 -0.000177957 34 1 -0.000070178 -0.000057489 0.000015408 35 1 0.000078858 0.000224247 0.000051766 36 1 0.000098852 -0.000090183 0.000226793 37 1 -0.000090472 -0.000059097 0.000132889 38 1 0.000037681 -0.000141305 -0.000166353 39 1 -0.000042645 0.000086993 0.000191209 40 1 -0.000058106 0.000043328 0.000170730 41 1 0.000060991 -0.000087859 -0.000167294 42 1 0.000059821 0.000200381 -0.000096091 43 1 0.000246233 -0.000261989 -0.000133485 ------------------------------------------------------------------- Cartesian Forces: Max 0.028964995 RMS 0.004124581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033296483 RMS 0.002173188 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 57 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00359576 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29199 0.00007 0.00000 0.00010 0.00010 3.29210 R2 3.23889 0.00015 0.00000 0.00023 0.00023 3.23911 R3 2.53880 -0.00008 0.00000 -0.00012 -0.00012 2.53869 R4 2.55178 0.00014 0.00000 0.00021 0.00021 2.55199 R5 1.84887 -0.00009 0.00000 -0.00014 -0.00014 1.84873 R6 2.59889 -0.00018 0.00000 -0.00027 -0.00027 2.59862 R7 2.56018 0.00005 0.00000 0.00007 0.00007 2.56026 R8 2.50083 -0.00010 0.00000 -0.00016 -0.00016 2.50067 R9 2.55863 0.00031 0.00000 0.00047 0.00047 2.55910 R10 2.49682 -0.00013 0.00000 -0.00019 -0.00019 2.49663 R11 2.53258 0.00002 0.00000 0.00003 0.00003 2.53261 R12 2.74646 -0.00034 0.00000 -0.00052 -0.00052 2.74594 R13 2.45996 -0.00006 0.00000 -0.00009 -0.00009 2.45987 R14 2.60209 -0.00003 0.00000 -0.00004 -0.00004 2.60204 R15 2.21931 -0.03330 0.00000 -0.05000 -0.05000 2.16931 R16 2.04117 0.00007 0.00000 0.00010 0.00010 2.04128 R17 2.03972 0.00010 0.00000 0.00015 0.00015 2.03987 R18 2.86935 -0.00027 0.00000 -0.00041 -0.00041 2.86894 R19 2.05165 0.00017 0.00000 0.00026 0.00026 2.05191 R20 2.06427 0.00029 0.00000 0.00043 0.00043 2.06470 R21 2.98525 -0.00021 0.00000 -0.00032 -0.00032 2.98494 R22 2.77193 0.00016 0.00000 0.00023 0.00023 2.77216 R23 2.78910 0.00006 0.00000 0.00010 0.00010 2.78919 R24 2.77219 0.00006 0.00000 0.00009 0.00009 2.77228 R25 2.99677 0.00016 0.00000 0.00024 0.00024 2.99701 R26 2.54530 0.00008 0.00000 0.00011 0.00011 2.54542 R27 2.04464 0.00007 0.00000 0.00011 0.00011 2.04475 R28 2.73297 -0.00022 0.00000 -0.00032 -0.00032 2.73265 R29 2.55879 -0.00001 0.00000 -0.00002 -0.00002 2.55877 R30 2.05732 0.00008 0.00000 0.00012 0.00012 2.05744 R31 2.53111 -0.00005 0.00000 -0.00007 -0.00007 2.53104 R32 2.79276 -0.00024 0.00000 -0.00036 -0.00036 2.79239 R33 2.05041 0.00008 0.00000 0.00012 0.00012 2.05052 R34 2.58431 -0.00002 0.00000 -0.00003 -0.00003 2.58427 R35 2.04064 0.00015 0.00000 0.00022 0.00022 2.04086 R36 2.78975 -0.00014 0.00000 -0.00021 -0.00021 2.78953 R37 2.64676 0.00007 0.00000 0.00010 0.00010 2.64686 R38 2.64541 0.00010 0.00000 0.00014 0.00014 2.64556 R39 2.61872 -0.00021 0.00000 -0.00031 -0.00031 2.61842 R40 2.04844 0.00016 0.00000 0.00024 0.00024 2.04868 R41 2.64510 0.00021 0.00000 0.00032 0.00032 2.64541 R42 2.04792 0.00010 0.00000 0.00015 0.00015 2.04807 R43 2.64369 0.00025 0.00000 0.00038 0.00038 2.64407 R44 2.71251 -0.00053 0.00000 -0.00080 -0.00080 2.71170 R45 2.61976 -0.00019 0.00000 -0.00028 -0.00028 2.61949 R46 2.04823 0.00007 0.00000 0.00010 0.00010 2.04833 R47 2.04690 0.00009 0.00000 0.00014 0.00014 2.04704 A1 1.55473 -0.00013 0.00000 -0.00019 -0.00019 1.55454 A2 1.86188 0.00096 0.00000 0.00143 0.00143 1.86331 A3 1.79491 -0.00011 0.00000 -0.00017 -0.00017 1.79475 A4 1.79368 0.00002 0.00000 0.00002 0.00002 1.79370 A5 1.91129 -0.00023 0.00000 -0.00034 -0.00034 1.91094 A6 2.09447 0.00010 0.00000 0.00016 0.00016 2.09463 A7 2.27716 0.00012 0.00000 0.00018 0.00018 2.27735 A8 1.94862 0.00022 0.00000 0.00034 0.00034 1.94895 A9 1.99978 0.00010 0.00000 0.00015 0.00015 1.99993 A10 2.16152 -0.00032 0.00000 -0.00048 -0.00048 2.16104 A11 2.12188 0.00022 0.00000 0.00033 0.00033 2.12222 A12 1.92509 0.00022 0.00000 0.00033 0.00033 1.92542 A13 2.21523 -0.00032 0.00000 -0.00049 -0.00049 2.21475 A14 2.14286 0.00010 0.00000 0.00015 0.00015 2.14301 A15 1.92241 0.00032 0.00000 0.00048 0.00048 1.92288 A16 1.89221 -0.00018 0.00000 -0.00027 -0.00027 1.89194 A17 1.90723 -0.00025 0.00000 -0.00038 -0.00038 1.90685 A18 1.96231 -0.00001 0.00000 -0.00001 -0.00001 1.96229 A19 1.87431 0.00003 0.00000 0.00005 0.00005 1.87436 A20 1.90482 0.00008 0.00000 0.00012 0.00012 1.90494 A21 1.97780 -0.00027 0.00000 -0.00041 -0.00041 1.97738 A22 2.00304 -0.00003 0.00000 -0.00005 -0.00005 2.00299 A23 2.00775 0.00019 0.00000 0.00029 0.00029 2.00805 A24 2.11189 0.00025 0.00000 0.00037 0.00037 2.11226 A25 2.11421 -0.00002 0.00000 -0.00003 -0.00003 2.11418 A26 2.02489 -0.00020 0.00000 -0.00030 -0.00030 2.02459 A27 2.16445 0.00011 0.00000 0.00017 0.00017 2.16462 A28 1.95378 0.00007 0.00000 0.00010 0.00010 1.95388 A29 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A30 2.09258 -0.00006 0.00000 -0.00009 -0.00009 2.09248 A31 2.09748 0.00004 0.00000 0.00006 0.00006 2.09754 A32 2.08319 0.00003 0.00000 0.00005 0.00005 2.08324 A33 2.10241 -0.00007 0.00000 -0.00011 -0.00011 2.10230 A34 2.10760 -0.00010 0.00000 -0.00014 -0.00014 2.10746 A35 2.07405 0.00027 0.00000 0.00040 0.00040 2.07445 A36 2.08551 -0.00018 0.00000 -0.00027 -0.00027 2.08524 A37 2.04449 0.00020 0.00000 0.00030 0.00030 2.04479 A38 2.05807 0.00014 0.00000 0.00020 0.00020 2.05828 A39 2.16752 -0.00033 0.00000 -0.00050 -0.00050 2.16702 A40 2.11418 0.00003 0.00000 0.00004 0.00004 2.11422 A41 2.05800 0.00009 0.00000 0.00013 0.00013 2.05812 A42 2.10888 0.00008 0.00000 0.00011 0.00011 2.10899 A43 2.11236 -0.00016 0.00000 -0.00024 -0.00024 2.11211 A44 2.19191 0.00006 0.00000 0.00009 0.00009 2.19200 A45 2.02644 0.00019 0.00000 0.00029 0.00029 2.02673 A46 2.12890 -0.00002 0.00000 -0.00003 -0.00003 2.12887 A47 1.92387 0.00028 0.00000 0.00041 0.00041 1.92429 A48 1.94821 -0.00025 0.00000 -0.00037 -0.00037 1.94784 A49 1.99243 -0.00004 0.00000 -0.00005 -0.00005 1.99237 A50 2.19353 0.00047 0.00000 0.00071 0.00071 2.19423 A51 2.09712 -0.00043 0.00000 -0.00065 -0.00065 2.09647 A52 1.93089 0.00020 0.00000 0.00030 0.00030 1.93119 A53 2.10174 -0.00001 0.00000 -0.00002 -0.00002 2.10172 A54 2.25050 -0.00019 0.00000 -0.00028 -0.00028 2.25022 A55 1.99807 -0.00026 0.00000 -0.00039 -0.00039 1.99768 A56 2.07832 -0.00001 0.00000 -0.00001 -0.00001 2.07831 A57 2.20676 0.00027 0.00000 0.00040 0.00040 2.20716 A58 2.11727 0.00021 0.00000 0.00032 0.00032 2.11759 A59 2.08834 -0.00013 0.00000 -0.00019 -0.00019 2.08815 A60 2.07757 -0.00009 0.00000 -0.00013 -0.00013 2.07745 A61 2.10735 0.00005 0.00000 0.00008 0.00008 2.10743 A62 2.10411 -0.00018 0.00000 -0.00027 -0.00027 2.10384 A63 2.07166 0.00013 0.00000 0.00020 0.00020 2.07186 A64 2.08736 0.00020 0.00000 0.00030 0.00030 2.08766 A65 2.09805 0.00010 0.00000 0.00014 0.00014 2.09819 A66 2.09776 -0.00029 0.00000 -0.00044 -0.00044 2.09732 A67 2.09918 -0.00039 0.00000 -0.00058 -0.00058 2.09860 A68 2.09129 0.00030 0.00000 0.00045 0.00045 2.09174 A69 2.09271 0.00009 0.00000 0.00013 0.00013 2.09284 A70 2.08679 0.00024 0.00000 0.00036 0.00036 2.08715 A71 2.09765 -0.00030 0.00000 -0.00045 -0.00045 2.09721 A72 2.09874 0.00006 0.00000 0.00009 0.00009 2.09882 A73 2.10808 -0.00002 0.00000 -0.00002 -0.00002 2.10806 A74 2.08142 -0.00017 0.00000 -0.00026 -0.00026 2.08116 A75 2.09368 0.00019 0.00000 0.00028 0.00028 2.09397 A76 3.14736 -0.00049 0.00000 -0.00074 -0.00074 3.14662 A77 3.13636 0.00032 0.00000 0.00048 0.00048 3.13684 D1 0.00737 -0.00004 0.00000 -0.00007 -0.00007 0.00730 D2 3.13320 -0.00004 0.00000 -0.00006 -0.00006 3.13314 D3 -0.00818 0.00003 0.00000 0.00005 0.00005 -0.00813 D4 3.12363 0.00001 0.00000 0.00001 0.00001 3.12364 D5 -0.84721 -0.00004 0.00000 -0.00006 -0.00006 -0.84727 D6 1.67902 -0.00003 0.00000 -0.00005 -0.00005 1.67898 D7 2.89888 0.00012 0.00000 0.00018 0.00018 2.89906 D8 -0.00807 0.00001 0.00000 0.00001 0.00001 -0.00806 D9 3.13548 -0.00005 0.00000 -0.00007 -0.00007 3.13541 D10 0.00588 0.00006 0.00000 0.00009 0.00009 0.00597 D11 -3.13306 -0.00001 0.00000 -0.00001 -0.00001 -3.13308 D12 -0.00266 0.00010 0.00000 0.00015 0.00015 -0.00251 D13 3.11677 0.00006 0.00000 0.00008 0.00008 3.11686 D14 0.00677 -0.00007 0.00000 -0.00010 -0.00010 0.00667 D15 -3.13674 -0.00001 0.00000 -0.00002 -0.00002 -3.13676 D16 -0.00219 -0.00010 0.00000 -0.00015 -0.00015 -0.00235 D17 3.13689 -0.00004 0.00000 -0.00006 -0.00006 3.13682 D18 -3.11856 -0.00005 0.00000 -0.00008 -0.00008 -3.11864 D19 0.02052 0.00001 0.00000 0.00001 0.00001 0.02053 D20 -0.84441 0.00006 0.00000 0.00009 0.00009 -0.84432 D21 -2.99822 -0.00001 0.00000 -0.00002 -0.00002 -2.99824 D22 1.21065 0.00014 0.00000 0.00021 0.00021 1.21086 D23 2.26972 0.00000 0.00000 0.00000 0.00000 2.26973 D24 0.11592 -0.00007 0.00000 -0.00011 -0.00011 0.11581 D25 -1.95840 0.00008 0.00000 0.00012 0.00012 -1.95828 D26 -0.00434 0.00004 0.00000 0.00006 0.00006 -0.00428 D27 -3.13113 0.00002 0.00000 0.00004 0.00004 -3.13109 D28 -0.00224 -0.00001 0.00000 -0.00002 -0.00002 -0.00226 D29 -3.13494 -0.00001 0.00000 -0.00001 -0.00001 -3.13495 D30 1.17785 -0.00003 0.00000 -0.00005 -0.00005 1.17780 D31 -1.30576 0.00009 0.00000 0.00013 0.00013 -1.30564 D32 -2.60926 -0.00013 0.00000 -0.00019 -0.00019 -2.60945 D33 -2.99296 -0.00004 0.00000 -0.00007 -0.00007 -2.99303 D34 0.80661 0.00008 0.00000 0.00011 0.00011 0.80672 D35 -0.49689 -0.00013 0.00000 -0.00020 -0.00020 -0.49709 D36 -0.89745 0.00007 0.00000 0.00011 0.00011 -0.89734 D37 2.90212 0.00019 0.00000 0.00029 0.00029 2.90241 D38 1.59862 -0.00002 0.00000 -0.00003 -0.00003 1.59859 D39 -0.03343 0.00014 0.00000 0.00021 0.00021 -0.03322 D40 -2.58525 0.00016 0.00000 0.00024 0.00024 -2.58502 D41 2.44140 -0.00006 0.00000 -0.00009 -0.00009 2.44131 D42 -0.11042 -0.00004 0.00000 -0.00007 -0.00007 -0.11049 D43 0.08447 -0.00004 0.00000 -0.00006 -0.00006 0.08441 D44 2.68138 -0.00009 0.00000 -0.00014 -0.00014 2.68124 D45 -2.40136 0.00021 0.00000 0.00032 0.00032 -2.40104 D46 0.19555 0.00016 0.00000 0.00024 0.00024 0.19579 D47 -2.87314 -0.00002 0.00000 -0.00003 -0.00003 -2.87317 D48 0.28402 0.00000 0.00000 0.00001 0.00001 0.28403 D49 -0.25171 -0.00000 0.00000 -0.00001 -0.00001 -0.25171 D50 2.90546 0.00002 0.00000 0.00003 0.00003 2.90548 D51 2.31205 -0.00002 0.00000 -0.00003 -0.00003 2.31202 D52 -0.81397 -0.00000 0.00000 -0.00000 -0.00000 -0.81397 D53 0.01669 -0.00007 0.00000 -0.00010 -0.00010 0.01659 D54 3.06357 -0.00009 0.00000 -0.00014 -0.00014 3.06343 D55 -2.55583 0.00003 0.00000 0.00004 0.00004 -2.55579 D56 0.49105 0.00000 0.00000 0.00000 0.00000 0.49105 D57 1.16941 0.00002 0.00000 0.00004 0.00004 1.16945 D58 -2.06689 -0.00000 0.00000 -0.00000 -0.00000 -2.06690 D59 -0.23504 -0.00024 0.00000 -0.00036 -0.00036 -0.23539 D60 -2.57156 -0.00015 0.00000 -0.00023 -0.00023 -2.57179 D61 2.28241 -0.00021 0.00000 -0.00032 -0.00032 2.28209 D62 -0.05412 -0.00013 0.00000 -0.00019 -0.00019 -0.05431 D63 3.12804 0.00002 0.00000 0.00003 0.00003 3.12807 D64 -0.20715 -0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02930 -0.00000 0.00000 -0.00000 -0.00000 -0.02930 D66 2.91870 -0.00002 0.00000 -0.00003 -0.00003 2.91866 D67 -2.85000 -0.00005 0.00000 -0.00007 -0.00007 -2.85008 D68 0.45742 -0.00002 0.00000 -0.00002 -0.00002 0.45740 D69 0.48146 0.00001 0.00000 0.00002 0.00002 0.48147 D70 -2.49431 0.00005 0.00000 0.00007 0.00007 -2.49424 D71 -0.24888 -0.00000 0.00000 -0.00000 -0.00000 -0.24888 D72 2.71545 0.00001 0.00000 0.00002 0.00002 2.71548 D73 2.79795 -0.00007 0.00000 -0.00010 -0.00010 2.79785 D74 -0.24617 -0.00004 0.00000 -0.00006 -0.00006 -0.24624 D75 -0.05691 0.00009 0.00000 0.00014 0.00014 -0.05677 D76 3.06805 0.00010 0.00000 0.00015 0.00015 3.06821 D77 1.28212 -0.00009 0.00000 -0.00014 -0.00014 1.28199 D78 -1.87610 -0.00008 0.00000 -0.00012 -0.00012 -1.87622 D79 -2.67431 0.00003 0.00000 0.00005 0.00005 -2.67426 D80 0.45065 0.00004 0.00000 0.00006 0.00006 0.45071 D81 0.00774 -0.00002 0.00000 -0.00003 -0.00003 0.00771 D82 3.13967 -0.00002 0.00000 -0.00004 -0.00004 3.13963 D83 -3.12301 0.00001 0.00000 0.00001 0.00001 -3.12300 D84 0.00891 0.00000 0.00000 0.00001 0.00001 0.00892 D85 -2.96061 0.00001 0.00000 0.00002 0.00002 -2.96059 D86 0.18175 0.00001 0.00000 0.00001 0.00001 0.18176 D87 0.19105 0.00002 0.00000 0.00003 0.00003 0.19108 D88 -2.94978 0.00001 0.00000 0.00002 0.00002 -2.94976 D89 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D90 0.02143 -0.00001 0.00000 -0.00001 -0.00001 0.02142 D91 0.00852 0.00001 0.00000 0.00001 0.00001 0.00853 D92 -3.12092 -0.00000 0.00000 -0.00000 -0.00000 -3.12093 D93 3.13380 0.00001 0.00000 0.00002 0.00002 3.13382 D94 -0.00593 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D95 -0.00705 0.00001 0.00000 0.00001 0.00001 -0.00704 D96 3.13640 -0.00001 0.00000 -0.00001 -0.00001 3.13639 D97 -0.00429 -0.00001 0.00000 -0.00001 -0.00001 -0.00430 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12537 D100 -0.01063 0.00000 0.00000 0.00001 0.00001 -0.01062 D101 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D102 -3.13999 -0.00001 0.00000 -0.00002 -0.00002 -3.14001 D103 3.13449 -0.00001 0.00000 -0.00001 -0.00001 3.13448 D104 -0.00399 -0.00002 0.00000 -0.00002 -0.00002 -0.00401 D105 0.00297 0.00002 0.00000 0.00002 0.00002 0.00299 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D107 3.14144 0.00002 0.00000 0.00004 0.00004 3.14148 D108 -0.00161 0.00001 0.00000 0.00002 0.00002 -0.00159 D109 0.00137 -0.00002 0.00000 -0.00003 -0.00003 0.00135 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.13876 -0.00000 0.00000 -0.00001 -0.00001 -3.13877 D112 0.00096 0.00001 0.00000 0.00002 0.00002 0.00097 Item Value Threshold Converged? Maximum Force 0.033296 0.000002 NO RMS Force 0.002173 0.000001 NO Maximum Displacement 0.044109 0.000006 NO RMS Displacement 0.003596 0.000004 NO Predicted change in Energy=-3.354864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727371 5.244737 7.313854 2 9 0 -1.079645 8.012851 3.879803 3 9 0 3.943034 9.708945 4.069751 4 8 0 3.117158 5.632407 4.855225 5 1 0 3.286983 5.418616 3.915792 6 7 0 5.197190 7.487021 0.927862 7 7 0 4.352099 6.047090 2.438815 8 7 0 4.956182 7.085872 3.063255 9 7 0 2.067800 7.507477 8.475479 10 7 0 -0.536220 9.406183 15.364100 11 6 0 4.519678 6.337122 1.160823 12 6 0 5.450444 7.931320 2.148346 13 6 0 4.962718 7.157194 4.514580 14 6 0 3.565237 6.916753 5.056883 15 6 0 2.449661 8.030351 4.954892 16 6 0 1.092919 7.557967 4.616346 17 6 0 0.154280 8.432399 4.205648 18 6 0 0.395382 9.851614 4.342675 19 6 0 1.684980 10.263990 4.324755 20 6 0 2.692494 9.393559 4.470257 21 6 0 3.118913 7.541279 6.306980 22 6 0 2.338337 6.875215 7.370264 23 6 0 1.066556 5.467961 8.879585 24 6 0 1.346349 6.722402 9.346764 25 6 0 0.943190 7.282709 10.651586 26 6 0 0.400863 6.471383 11.656311 27 6 0 0.016353 7.011944 12.872803 28 6 0 0.176581 8.383643 13.101856 29 6 0 0.723407 9.204625 12.109547 30 6 0 1.102504 8.651908 10.896179 31 6 0 -0.218125 8.948427 14.360573 32 1 0 4.140324 5.694133 0.380130 33 1 0 5.973240 8.838049 2.412434 34 1 0 0.857107 6.506599 4.715422 35 1 0 -0.446499 10.488538 4.609030 36 1 0 3.762060 8.316867 6.709779 37 1 0 0.509077 4.675104 9.355973 38 1 0 0.284372 5.404907 11.500236 39 1 0 -0.401232 6.375999 13.644686 40 1 0 0.848192 10.266323 12.288799 41 1 0 1.526097 9.281737 10.123322 42 1 0 5.360547 8.123830 4.808448 43 1 0 5.607040 6.368946 4.911153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228240 0.000000 3 F 5.946639 5.304727 0.000000 4 O 2.850728 4.922511 4.232872 0.000000 5 H 3.742920 5.079251 4.342929 0.978306 0.000000 6 N 7.605811 6.956228 4.047384 4.815631 4.105473 7 N 5.594549 5.953529 4.029450 2.745193 1.926373 8 N 5.646466 6.160945 2.986640 2.950546 2.508542 9 N 2.566176 5.593036 5.270048 4.209902 5.161443 10 N 9.340661 11.581268 12.153917 11.748404 12.711465 11 C 6.844711 6.446188 4.490387 4.014013 3.154845 12 C 6.910968 6.756231 3.020602 4.249285 3.757407 13 C 4.686245 6.135571 2.783714 2.418078 2.487827 14 C 3.356681 4.915473 2.985548 1.375130 1.903661 15 C 3.721028 3.689461 2.414812 2.491108 2.932916 16 C 3.609724 2.338685 3.612289 2.803995 3.143488 17 C 4.721943 1.343416 4.000338 4.128021 4.356688 18 C 5.641402 2.402291 3.560994 5.047027 5.309901 19 C 5.842038 3.592876 2.339212 4.876894 5.119699 20 C 5.121545 4.060052 1.350454 3.804576 4.057218 21 C 2.867802 4.872521 3.222289 2.398205 3.201832 22 C 1.742103 5.015988 4.636643 2.911452 3.867168 23 C 1.714065 6.006701 7.028127 4.519677 5.438011 24 C 2.541927 6.118690 6.596141 4.949522 5.912814 25 C 3.988575 7.105069 7.629301 6.406827 7.371508 26 C 4.703321 8.064869 8.976897 7.371357 8.327884 27 C 6.078858 9.114662 10.009313 8.706300 9.667666 28 C 6.764514 9.314604 9.875297 9.177320 10.141487 29 C 6.299789 8.508819 8.675174 8.433028 9.383145 30 C 4.983205 7.375615 7.469006 7.047648 7.996995 31 C 8.195031 10.557654 11.126304 10.605269 11.568872 32 H 7.355326 6.698675 5.456276 4.590987 3.647603 33 H 7.413718 7.251022 2.761684 4.939694 4.600933 34 H 3.016870 2.591922 4.493869 2.427259 2.779822 35 H 6.288023 2.657381 4.490723 6.028455 6.334317 36 H 3.734013 5.616342 2.990046 3.325897 4.053630 37 H 2.445194 6.607043 8.066954 5.289163 6.153466 38 H 4.430993 8.169021 9.333951 7.227212 8.157184 39 H 6.774227 9.924337 11.029984 9.496663 10.448488 40 H 7.123157 8.916608 8.800083 9.048723 9.977735 41 H 4.922499 6.883422 6.532214 6.603175 7.520496 42 H 5.269365 6.507747 2.251134 3.352935 3.523448 43 H 4.699856 6.962605 3.825241 2.597139 2.697506 6 7 8 9 10 6 N 0.000000 7 N 2.251789 0.000000 8 N 2.186071 1.354219 0.000000 9 N 8.170681 6.617558 6.149201 0.000000 10 N 15.651202 14.221188 13.669715 7.605202 0.000000 11 C 1.354829 1.321160 2.090553 7.802925 15.385524 12 C 1.323298 2.200240 1.340201 7.187110 14.583262 13 C 3.609475 2.431869 1.453091 4.918533 12.369655 14 C 4.476303 2.868753 2.436777 3.778634 11.369166 15 C 4.905210 3.726022 3.279173 3.579630 10.916044 16 C 5.518604 4.200791 4.190437 3.980684 11.026523 17 C 6.088396 5.141312 5.116294 4.769539 11.222126 18 C 6.348984 5.809879 5.485174 5.037066 11.069693 19 C 5.620147 5.334092 4.732080 4.997342 11.293215 20 C 4.738876 4.252046 3.525529 4.470945 11.362243 21 C 5.766896 4.326205 3.755623 2.410056 9.943304 22 C 7.074735 5.390753 5.044582 1.301709 8.863989 23 C 9.185239 7.253530 7.181679 2.307686 7.754188 24 C 9.289323 7.563752 7.255721 1.376943 6.852378 25 C 10.615510 8.977585 8.586362 2.459819 5.376392 26 C 11.795588 10.037656 9.745211 3.737628 4.820671 27 C 13.028752 11.340095 10.983378 4.877545 3.499183 28 C 13.199112 11.687381 11.193850 5.074222 2.582910 29 C 12.165318 10.800949 10.209843 4.230148 3.495626 30 C 10.839315 9.427192 8.868934 2.846279 4.818368 31 C 14.556753 13.093244 12.564711 6.475810 1.147951 32 H 2.152074 2.099431 3.130770 8.550921 16.129747 33 H 2.152088 3.227730 2.127933 7.333717 14.506602 34 H 5.843214 4.196315 4.457312 4.074993 11.123997 35 H 7.376403 6.889328 6.569362 5.491617 10.809767 36 H 6.014881 4.872491 4.029691 2.577466 9.724151 37 H 10.045811 8.031080 8.073836 3.350705 7.718377 38 H 11.842553 9.953299 9.789489 4.092746 5.622546 39 H 13.938949 12.176777 11.881602 5.839269 3.486634 40 H 12.478348 11.273929 10.587799 4.862106 3.480506 41 H 10.062525 8.803459 8.150574 2.481295 5.633329 42 H 3.935880 3.308319 2.070402 4.966809 12.158869 43 H 4.157484 2.791223 2.086223 5.150427 12.499143 11 12 13 14 15 11 C 0.000000 12 C 2.093560 0.000000 13 C 3.480875 2.536970 0.000000 14 C 4.052927 3.611502 1.518175 0.000000 15 C 4.641870 4.109891 2.696615 1.579561 0.000000 16 C 5.017349 5.021797 3.891827 2.591830 1.475977 17 C 5.719952 5.703765 4.984242 3.828370 2.447812 18 C 6.283762 5.835774 5.305658 4.378526 2.812805 19 C 5.785005 4.935264 4.520153 3.908373 2.443554 20 C 4.861354 3.890463 3.187038 2.690795 1.467029 21 C 5.467639 4.783556 2.599968 1.466963 1.585949 22 C 6.603405 6.170008 3.888677 2.618919 2.679693 23 C 8.500516 8.402154 6.089897 4.791185 4.886925 24 C 8.787951 8.373906 6.051212 4.833665 4.713446 25 C 10.186265 9.645783 7.337247 6.189487 5.939760 26 C 11.275546 10.864212 8.502069 7.332399 7.178926 27 C 12.566058 12.057719 9.713264 8.584419 8.345745 28 C 12.870082 12.165427 9.907198 8.851912 8.465502 29 C 11.937706 11.099177 8.935729 7.940430 7.453051 30 C 10.574142 9.795327 7.606591 6.570631 6.123729 31 C 14.265311 13.502062 11.269127 10.246960 9.819715 32 H 1.080197 3.138153 4.462125 4.868012 5.407837 33 H 3.151827 1.079452 2.874969 4.059922 4.419511 34 H 5.106694 5.451464 4.161689 2.760216 2.217069 35 H 7.333984 6.882461 6.353456 5.390014 3.814453 36 H 5.940058 4.879135 2.757774 2.175115 2.210003 37 H 9.274034 9.325768 7.030986 5.731254 5.864560 38 H 11.212061 10.978566 8.588178 7.386917 7.377192 39 H 13.418782 12.993344 10.617959 9.475001 9.293923 40 H 12.359218 11.378126 9.329227 8.420366 7.832654 41 H 9.897408 8.990238 6.912455 5.951475 5.397371 42 H 4.147838 2.668574 1.085824 2.177589 2.916066 43 H 3.904913 3.177836 1.092592 2.119031 3.568084 16 17 18 19 20 16 C 0.000000 17 C 1.346978 0.000000 18 C 2.412938 1.446056 0.000000 19 C 2.785341 2.389970 1.354045 0.000000 20 C 2.439135 2.726972 2.345808 1.339368 0.000000 21 C 2.638783 3.741490 4.075999 3.660402 2.643166 22 C 3.098593 4.148460 4.669081 4.602803 3.857139 23 C 4.748054 5.609441 6.344323 6.643103 6.123411 24 C 4.810327 5.547629 5.978061 6.154518 5.720796 25 C 6.043368 6.595020 6.833866 7.033284 6.761995 26 C 7.156865 7.708357 8.057001 8.353714 8.088885 27 C 8.344232 8.783865 8.998360 9.296733 9.134363 28 C 8.574689 8.896369 8.884034 9.102114 9.047333 29 C 7.680891 7.961901 7.800673 7.915167 7.891245 30 C 6.374409 6.760956 6.699831 6.791296 6.661125 31 C 9.929863 10.174845 10.077223 10.299037 10.319312 32 H 5.541307 6.166137 6.856457 6.517083 5.701851 33 H 5.505758 6.102497 5.988793 4.907082 3.912355 34 H 1.082034 2.112473 3.397242 3.867297 3.429765 35 H 3.310304 2.179762 1.088752 2.162044 3.327389 36 H 3.476018 4.393188 4.392397 3.714013 2.705308 37 H 5.578156 6.385060 7.207103 7.611278 7.134517 38 H 7.257916 7.898965 8.427111 8.778378 8.433801 39 H 9.227158 9.676405 9.962023 10.311638 10.141349 40 H 8.140123 8.317579 7.969812 8.007885 8.080393 41 H 5.786692 6.133688 5.917699 5.883320 5.773226 42 H 4.309264 5.250124 5.277788 4.280659 2.974070 43 H 4.677390 5.872664 6.293928 5.558578 4.223417 21 22 23 24 25 21 C 0.000000 22 C 1.477671 0.000000 23 C 3.889616 2.424014 0.000000 24 C 3.612870 2.216742 1.367539 0.000000 25 C 4.865823 3.588811 2.539394 1.476158 0.000000 26 C 6.094901 4.720921 3.026585 2.508179 1.400657 27 C 7.281216 5.973964 4.408242 3.779640 2.422013 28 C 7.452330 6.308700 5.207767 4.269519 2.793486 29 C 6.494225 5.522224 4.951068 3.765961 2.422337 30 C 5.134214 4.137149 3.769013 2.486592 1.399968 31 C 8.830416 7.726457 6.618556 5.704477 4.228458 32 H 6.291485 7.314649 9.041014 9.447971 10.874192 33 H 4.999628 6.453317 8.789600 8.600524 9.777735 34 H 2.952862 3.062370 4.296847 4.662109 5.987304 35 H 4.927630 5.332525 6.762630 6.312227 6.980047 36 H 1.085090 2.131100 4.482194 3.915568 4.955134 37 H 4.931791 3.482775 1.079977 2.211908 2.943921 38 H 6.290359 4.841203 2.735617 2.738801 2.163420 39 H 8.221388 6.864607 5.068050 4.652544 3.404151 40 H 6.954437 6.157282 5.890221 4.632829 3.404620 41 H 4.486728 3.745719 4.037691 2.680587 2.148244 42 H 2.758602 4.153997 6.485842 6.218850 7.373112 43 H 3.084392 4.121645 6.097230 6.160606 7.452451 26 27 28 29 30 26 C 0.000000 27 C 1.385606 0.000000 28 C 2.407621 1.399893 0.000000 29 C 2.789277 2.427002 1.399180 0.000000 30 C 2.413459 2.788592 2.407137 1.386172 0.000000 31 C 3.719129 2.453244 1.434972 2.453414 3.719410 32 H 11.905459 13.221598 13.593639 12.711338 11.338610 33 H 11.049966 12.175322 12.168462 11.033092 9.784306 34 H 6.955958 8.216149 8.620829 7.872123 6.547086 35 H 8.155963 8.977242 8.771938 7.699017 6.730591 36 H 6.258725 7.329121 7.329309 6.259315 4.971060 37 H 2.920597 4.251081 5.281615 5.305155 4.305735 38 H 1.084113 2.130338 3.383737 3.873225 3.402534 39 H 2.146180 1.083792 2.158511 3.409192 3.872373 40 H 3.873204 3.409399 2.157917 1.083930 2.147184 41 H 3.393271 3.871812 3.391080 2.143676 1.083247 42 H 8.615235 9.738096 9.783742 8.716492 7.447837 43 H 8.521264 9.749723 10.031774 9.149198 7.830920 31 32 33 34 35 31 C 0.000000 32 H 15.001310 0.000000 33 H 13.457459 4.168219 0.000000 34 H 10.007377 5.498579 6.075708 0.000000 35 H 9.875054 7.868219 6.982994 4.191247 0.000000 36 H 8.647277 6.861944 4.860876 3.961475 5.180856 37 H 6.620886 9.736022 9.767288 5.001021 7.565884 38 H 4.581546 11.773223 11.257789 6.897496 8.594544 39 H 2.676454 14.037063 13.147588 9.018439 9.927643 40 H 2.676963 13.174196 11.218229 8.455273 7.791306 41 H 4.594312 10.706768 8.912448 6.115090 5.979542 42 H 11.092549 5.196381 2.574176 4.785924 6.273229 43 H 11.396395 4.810073 3.531879 4.755957 7.328551 36 37 38 39 40 36 H 0.000000 37 H 5.553979 0.000000 38 H 6.597144 2.276175 0.000000 39 H 8.318227 4.702634 2.451885 0.000000 40 H 6.589117 6.322831 4.957124 4.305126 0.000000 41 H 4.193183 4.779562 4.297392 4.955594 2.473510 42 H 2.491482 7.490691 8.828370 10.692619 8.994847 43 H 3.230078 6.972428 8.525033 10.600659 9.605511 41 42 43 41 H 0.000000 42 H 6.655197 0.000000 43 H 7.232231 1.775085 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259932 0.0643825 0.0619914 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4318148976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.3976571892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000260 -0.000187 -0.000568 Rot= 1.000000 -0.000007 -0.000009 -0.000018 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3336 1225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3248 241. Error on total polarization charges = 0.01000 SCF Done: E(RwB97XD) = -1754.31463372 A.U. after 11 cycles NFock= 11 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 -0.000062700 -0.000075457 -0.000047574 2 9 0.000062094 -0.000084329 0.000049703 3 9 0.000050138 -0.000021205 -0.000024870 4 8 0.000401472 0.000389142 -0.000498945 5 1 -0.000127670 -0.000307344 0.000144796 6 7 0.000180192 0.000166468 -0.000195009 7 7 -0.000246116 0.000071039 -0.000238093 8 7 0.000482183 0.000051314 0.000402560 9 7 -0.000018305 -0.000029023 -0.000148037 10 7 -0.008270196 0.011834316 0.026543993 11 6 -0.000025235 -0.000264666 0.000420557 12 6 -0.000309852 -0.000223044 0.000110024 13 6 -0.000478254 -0.000278863 0.000084490 14 6 -0.000478047 0.000471969 0.000220481 15 6 0.000096016 0.000040226 -0.000155047 16 6 0.000168191 -0.000166832 -0.000040195 17 6 -0.000198207 0.000216153 -0.000130342 18 6 0.000029776 -0.000462893 -0.000084475 19 6 -0.000085669 0.000077727 0.000104483 20 6 -0.000079495 0.000107458 0.000016038 21 6 0.000094507 -0.000066310 0.000267937 22 6 0.000145247 0.000006373 -0.000145855 23 6 0.000195042 0.000143880 -0.000179747 24 6 -0.000146008 0.000023016 0.000340893 25 6 0.000028399 -0.000164792 -0.000151136 26 6 -0.000016875 0.000137802 0.000203155 27 6 0.000236593 0.000337840 -0.000496694 28 6 0.000115042 -0.000331033 -0.000029515 29 6 -0.000025762 -0.000630157 -0.000093972 30 6 -0.000073189 0.000196409 0.000074227 31 6 0.007994279 -0.011345421 -0.026071638 32 1 0.000054172 0.000126464 -0.000174093 33 1 0.000032124 0.000088634 -0.000150623 34 1 -0.000050218 -0.000016036 0.000015062 35 1 0.000085727 0.000174683 0.000041199 36 1 0.000082592 -0.000105140 0.000151784 37 1 -0.000046756 -0.000009714 0.000086360 38 1 0.000041744 -0.000075676 -0.000151783 39 1 -0.000028312 0.000074615 0.000146389 40 1 -0.000045644 0.000037877 0.000138334 41 1 0.000041218 -0.000100676 -0.000125030 42 1 0.000042276 0.000121278 -0.000096033 43 1 0.000153488 -0.000136071 -0.000133758 ------------------------------------------------------------------- Cartesian Forces: Max 0.026543993 RMS 0.003725320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030215598 RMS 0.001970809 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 57 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00349901 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29210 0.00003 0.00000 0.00004 0.00004 3.29214 R2 3.23911 0.00011 0.00000 0.00018 0.00018 3.23929 R3 2.53869 -0.00004 0.00000 -0.00007 -0.00007 2.53862 R4 2.55199 0.00005 0.00000 0.00008 0.00008 2.55207 R5 1.84873 -0.00009 0.00000 -0.00016 -0.00016 1.84857 R6 2.59862 -0.00011 0.00000 -0.00018 -0.00018 2.59843 R7 2.56026 0.00007 0.00000 0.00011 0.00011 2.56037 R8 2.50067 -0.00005 0.00000 -0.00009 -0.00009 2.50058 R9 2.55910 0.00019 0.00000 0.00032 0.00032 2.55942 R10 2.49663 -0.00009 0.00000 -0.00015 -0.00015 2.49648 R11 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R12 2.74594 -0.00018 0.00000 -0.00029 -0.00029 2.74565 R13 2.45987 0.00001 0.00000 0.00001 0.00001 2.45988 R14 2.60204 0.00004 0.00000 0.00006 0.00006 2.60210 R15 2.16931 0.03022 0.00000 0.05000 0.05000 2.21931 R16 2.04128 0.00003 0.00000 0.00005 0.00005 2.04133 R17 2.03987 0.00005 0.00000 0.00009 0.00009 2.03995 R18 2.86894 -0.00017 0.00000 -0.00027 -0.00027 2.86866 R19 2.05191 0.00010 0.00000 0.00016 0.00016 2.05207 R20 2.06470 0.00014 0.00000 0.00023 0.00023 2.06493 R21 2.98494 -0.00021 0.00000 -0.00034 -0.00034 2.98460 R22 2.77216 0.00006 0.00000 0.00010 0.00010 2.77226 R23 2.78919 0.00002 0.00000 0.00004 0.00004 2.78923 R24 2.77228 0.00000 0.00000 0.00000 0.00000 2.77229 R25 2.99701 0.00014 0.00000 0.00023 0.00023 2.99724 R26 2.54542 0.00005 0.00000 0.00008 0.00008 2.54550 R27 2.04475 0.00003 0.00000 0.00005 0.00005 2.04479 R28 2.73265 -0.00012 0.00000 -0.00020 -0.00020 2.73245 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05744 0.00005 0.00000 0.00008 0.00008 2.05752 R31 2.53104 -0.00002 0.00000 -0.00003 -0.00003 2.53101 R32 2.79239 -0.00013 0.00000 -0.00022 -0.00022 2.79218 R33 2.05052 0.00003 0.00000 0.00005 0.00005 2.05057 R34 2.58427 -0.00002 0.00000 -0.00003 -0.00003 2.58424 R35 2.04086 0.00007 0.00000 0.00012 0.00012 2.04098 R36 2.78953 -0.00002 0.00000 -0.00003 -0.00003 2.78951 R37 2.64686 -0.00009 0.00000 -0.00016 -0.00016 2.64670 R38 2.64556 -0.00005 0.00000 -0.00009 -0.00009 2.64547 R39 2.61842 0.00006 0.00000 0.00010 0.00010 2.61851 R40 2.04868 0.00009 0.00000 0.00015 0.00015 2.04883 R41 2.64541 -0.00023 0.00000 -0.00038 -0.00038 2.64504 R42 2.04807 0.00007 0.00000 0.00012 0.00012 2.04819 R43 2.64407 -0.00021 0.00000 -0.00034 -0.00034 2.64372 R44 2.71170 0.00068 0.00000 0.00113 0.00113 2.71283 R45 2.61949 0.00006 0.00000 0.00010 0.00010 2.61959 R46 2.04833 0.00006 0.00000 0.00009 0.00009 2.04842 R47 2.04704 0.00005 0.00000 0.00008 0.00008 2.04712 A1 1.55454 -0.00007 0.00000 -0.00012 -0.00012 1.55442 A2 1.86331 0.00065 0.00000 0.00107 0.00107 1.86438 A3 1.79475 -0.00009 0.00000 -0.00015 -0.00015 1.79460 A4 1.79370 0.00000 0.00000 0.00001 0.00001 1.79371 A5 1.91094 -0.00013 0.00000 -0.00021 -0.00021 1.91073 A6 2.09463 0.00007 0.00000 0.00012 0.00012 2.09475 A7 2.27735 0.00006 0.00000 0.00010 0.00010 2.27744 A8 1.94895 0.00015 0.00000 0.00025 0.00025 1.94921 A9 1.99993 0.00007 0.00000 0.00012 0.00012 2.00004 A10 2.16104 -0.00026 0.00000 -0.00042 -0.00042 2.16061 A11 2.12222 0.00019 0.00000 0.00031 0.00031 2.12253 A12 1.92542 0.00014 0.00000 0.00024 0.00024 1.92566 A13 2.21475 -0.00024 0.00000 -0.00040 -0.00040 2.21434 A14 2.14301 0.00010 0.00000 0.00017 0.00017 2.14318 A15 1.92288 0.00023 0.00000 0.00037 0.00037 1.92326 A16 1.89194 -0.00014 0.00000 -0.00023 -0.00023 1.89171 A17 1.90685 -0.00019 0.00000 -0.00031 -0.00031 1.90654 A18 1.96229 0.00001 0.00000 0.00001 0.00001 1.96231 A19 1.87436 0.00004 0.00000 0.00006 0.00006 1.87442 A20 1.90494 0.00005 0.00000 0.00009 0.00009 1.90503 A21 1.97738 -0.00020 0.00000 -0.00033 -0.00033 1.97706 A22 2.00299 -0.00002 0.00000 -0.00003 -0.00003 2.00296 A23 2.00805 0.00012 0.00000 0.00021 0.00021 2.00825 A24 2.11226 0.00016 0.00000 0.00027 0.00027 2.11253 A25 2.11418 -0.00001 0.00000 -0.00002 -0.00002 2.11416 A26 2.02459 -0.00014 0.00000 -0.00024 -0.00024 2.02435 A27 2.16462 0.00008 0.00000 0.00014 0.00014 2.16476 A28 1.95388 0.00005 0.00000 0.00008 0.00008 1.95396 A29 2.07687 -0.00001 0.00000 -0.00002 -0.00002 2.07685 A30 2.09248 -0.00003 0.00000 -0.00005 -0.00005 2.09244 A31 2.09754 0.00003 0.00000 0.00005 0.00005 2.09759 A32 2.08324 0.00003 0.00000 0.00004 0.00004 2.08328 A33 2.10230 -0.00006 0.00000 -0.00009 -0.00009 2.10221 A34 2.10746 -0.00007 0.00000 -0.00012 -0.00012 2.10734 A35 2.07445 0.00019 0.00000 0.00031 0.00031 2.07476 A36 2.08524 -0.00012 0.00000 -0.00020 -0.00020 2.08504 A37 2.04479 0.00013 0.00000 0.00021 0.00021 2.04500 A38 2.05828 0.00013 0.00000 0.00022 0.00022 2.05850 A39 2.16702 -0.00026 0.00000 -0.00044 -0.00044 2.16659 A40 2.11422 0.00000 0.00000 0.00000 0.00000 2.11422 A41 2.05812 0.00001 0.00000 0.00002 0.00002 2.05814 A42 2.10899 0.00008 0.00000 0.00014 0.00014 2.10913 A43 2.11211 -0.00010 0.00000 -0.00016 -0.00016 2.11195 A44 2.19200 0.00007 0.00000 0.00011 0.00011 2.19211 A45 2.02673 0.00012 0.00000 0.00021 0.00021 2.02693 A46 2.12887 0.00000 0.00000 0.00000 0.00000 2.12887 A47 1.92429 0.00020 0.00000 0.00033 0.00033 1.92461 A48 1.94784 -0.00019 0.00000 -0.00031 -0.00031 1.94753 A49 1.99237 -0.00003 0.00000 -0.00005 -0.00005 1.99232 A50 2.19423 0.00031 0.00000 0.00051 0.00051 2.19474 A51 2.09647 -0.00027 0.00000 -0.00045 -0.00045 2.09602 A52 1.93119 0.00015 0.00000 0.00024 0.00024 1.93143 A53 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A54 2.25022 -0.00015 0.00000 -0.00024 -0.00024 2.24998 A55 1.99768 -0.00019 0.00000 -0.00032 -0.00032 1.99736 A56 2.07831 0.00002 0.00000 0.00003 0.00003 2.07833 A57 2.20716 0.00018 0.00000 0.00029 0.00029 2.20745 A58 2.11759 0.00018 0.00000 0.00030 0.00030 2.11788 A59 2.08815 -0.00001 0.00000 -0.00001 -0.00001 2.08814 A60 2.07745 -0.00017 0.00000 -0.00028 -0.00028 2.07716 A61 2.10743 0.00002 0.00000 0.00003 0.00003 2.10746 A62 2.10384 -0.00016 0.00000 -0.00027 -0.00027 2.10358 A63 2.07186 0.00014 0.00000 0.00024 0.00024 2.07209 A64 2.08766 0.00025 0.00000 0.00042 0.00042 2.08808 A65 2.09819 0.00003 0.00000 0.00005 0.00005 2.09824 A66 2.09732 -0.00028 0.00000 -0.00047 -0.00047 2.09685 A67 2.09860 -0.00035 0.00000 -0.00059 -0.00059 2.09801 A68 2.09174 0.00025 0.00000 0.00042 0.00042 2.09216 A69 2.09284 0.00010 0.00000 0.00017 0.00017 2.09301 A70 2.08715 0.00029 0.00000 0.00048 0.00048 2.08763 A71 2.09721 -0.00029 0.00000 -0.00048 -0.00048 2.09673 A72 2.09882 -0.00000 0.00000 -0.00000 -0.00000 2.09882 A73 2.10806 -0.00003 0.00000 -0.00006 -0.00006 2.10800 A74 2.08116 -0.00015 0.00000 -0.00024 -0.00024 2.08092 A75 2.09397 0.00018 0.00000 0.00030 0.00030 2.09426 A76 3.14662 -0.00044 0.00000 -0.00073 -0.00073 3.14589 A77 3.13684 0.00031 0.00000 0.00051 0.00051 3.13735 D1 0.00730 -0.00004 0.00000 -0.00006 -0.00006 0.00724 D2 3.13314 -0.00003 0.00000 -0.00005 -0.00005 3.13309 D3 -0.00813 0.00003 0.00000 0.00005 0.00005 -0.00808 D4 3.12364 0.00001 0.00000 0.00001 0.00001 3.12366 D5 -0.84727 -0.00002 0.00000 -0.00004 -0.00004 -0.84731 D6 1.67898 -0.00003 0.00000 -0.00006 -0.00006 1.67892 D7 2.89906 0.00011 0.00000 0.00018 0.00018 2.89924 D8 -0.00806 0.00001 0.00000 0.00001 0.00001 -0.00805 D9 3.13541 -0.00004 0.00000 -0.00007 -0.00007 3.13534 D10 0.00597 0.00005 0.00000 0.00009 0.00009 0.00606 D11 -3.13308 -0.00001 0.00000 -0.00001 -0.00001 -3.13309 D12 -0.00251 0.00009 0.00000 0.00015 0.00015 -0.00236 D13 3.11686 0.00005 0.00000 0.00009 0.00009 3.11694 D14 0.00667 -0.00006 0.00000 -0.00010 -0.00010 0.00656 D15 -3.13676 -0.00001 0.00000 -0.00002 -0.00002 -3.13678 D16 -0.00235 -0.00010 0.00000 -0.00016 -0.00016 -0.00251 D17 3.13682 -0.00004 0.00000 -0.00007 -0.00007 3.13676 D18 -3.11864 -0.00005 0.00000 -0.00008 -0.00008 -3.11872 D19 0.02053 0.00001 0.00000 0.00001 0.00001 0.02054 D20 -0.84432 0.00005 0.00000 0.00009 0.00009 -0.84424 D21 -2.99824 -0.00001 0.00000 -0.00002 -0.00002 -2.99826 D22 1.21086 0.00012 0.00000 0.00019 0.00019 1.21105 D23 2.26973 -0.00000 0.00000 -0.00000 -0.00000 2.26972 D24 0.11581 -0.00006 0.00000 -0.00011 -0.00011 0.11570 D25 -1.95828 0.00006 0.00000 0.00010 0.00010 -1.95817 D26 -0.00428 0.00003 0.00000 0.00006 0.00006 -0.00423 D27 -3.13109 0.00002 0.00000 0.00004 0.00004 -3.13105 D28 -0.00226 -0.00001 0.00000 -0.00001 -0.00001 -0.00227 D29 -3.13495 -0.00001 0.00000 -0.00002 -0.00002 -3.13497 D30 1.17780 -0.00002 0.00000 -0.00003 -0.00003 1.17778 D31 -1.30564 0.00008 0.00000 0.00013 0.00013 -1.30551 D32 -2.60945 -0.00011 0.00000 -0.00018 -0.00018 -2.60963 D33 -2.99303 -0.00003 0.00000 -0.00005 -0.00005 -2.99308 D34 0.80672 0.00006 0.00000 0.00010 0.00010 0.80682 D35 -0.49709 -0.00013 0.00000 -0.00021 -0.00021 -0.49730 D36 -0.89734 0.00006 0.00000 0.00011 0.00011 -0.89724 D37 2.90241 0.00016 0.00000 0.00026 0.00026 2.90266 D38 1.59859 -0.00003 0.00000 -0.00005 -0.00005 1.59854 D39 -0.03322 0.00011 0.00000 0.00018 0.00018 -0.03304 D40 -2.58502 0.00012 0.00000 0.00020 0.00020 -2.58482 D41 2.44131 -0.00005 0.00000 -0.00008 -0.00008 2.44123 D42 -0.11049 -0.00003 0.00000 -0.00006 -0.00006 -0.11054 D43 0.08441 -0.00005 0.00000 -0.00009 -0.00009 0.08433 D44 2.68124 -0.00009 0.00000 -0.00015 -0.00015 2.68109 D45 -2.40104 0.00016 0.00000 0.00026 0.00026 -2.40078 D46 0.19579 0.00011 0.00000 0.00019 0.00019 0.19598 D47 -2.87317 -0.00002 0.00000 -0.00003 -0.00003 -2.87320 D48 0.28403 0.00000 0.00000 0.00000 0.00000 0.28403 D49 -0.25171 -0.00001 0.00000 -0.00001 -0.00001 -0.25172 D50 2.90548 0.00001 0.00000 0.00002 0.00002 2.90550 D51 2.31202 0.00000 0.00000 0.00000 0.00000 2.31202 D52 -0.81397 0.00002 0.00000 0.00003 0.00003 -0.81394 D53 0.01659 -0.00004 0.00000 -0.00007 -0.00007 0.01652 D54 3.06343 -0.00006 0.00000 -0.00010 -0.00010 3.06333 D55 -2.55579 0.00003 0.00000 0.00004 0.00004 -2.55575 D56 0.49105 0.00001 0.00000 0.00001 0.00001 0.49106 D57 1.16945 0.00001 0.00000 0.00002 0.00002 1.16947 D58 -2.06690 -0.00001 0.00000 -0.00001 -0.00001 -2.06690 D59 -0.23539 -0.00019 0.00000 -0.00031 -0.00031 -0.23571 D60 -2.57179 -0.00013 0.00000 -0.00022 -0.00022 -2.57201 D61 2.28209 -0.00016 0.00000 -0.00026 -0.00026 2.28183 D62 -0.05431 -0.00010 0.00000 -0.00016 -0.00016 -0.05447 D63 3.12807 0.00002 0.00000 0.00003 0.00003 3.12810 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02930 0.00000 0.00000 0.00000 0.00000 -0.02930 D66 2.91866 -0.00002 0.00000 -0.00003 -0.00003 2.91863 D67 -2.85008 -0.00004 0.00000 -0.00007 -0.00007 -2.85015 D68 0.45740 -0.00001 0.00000 -0.00001 -0.00001 0.45738 D69 0.48147 0.00001 0.00000 0.00001 0.00001 0.48148 D70 -2.49424 0.00004 0.00000 0.00006 0.00006 -2.49417 D71 -0.24888 -0.00000 0.00000 -0.00000 -0.00000 -0.24888 D72 2.71548 0.00001 0.00000 0.00001 0.00001 2.71549 D73 2.79785 -0.00005 0.00000 -0.00009 -0.00009 2.79776 D74 -0.24624 -0.00003 0.00000 -0.00005 -0.00005 -0.24628 D75 -0.05677 0.00007 0.00000 0.00011 0.00011 -0.05666 D76 3.06821 0.00008 0.00000 0.00013 0.00013 3.06833 D77 1.28199 -0.00007 0.00000 -0.00011 -0.00011 1.28188 D78 -1.87622 -0.00006 0.00000 -0.00010 -0.00010 -1.87632 D79 -2.67426 0.00003 0.00000 0.00005 0.00005 -2.67421 D80 0.45071 0.00004 0.00000 0.00006 0.00006 0.45078 D81 0.00771 -0.00002 0.00000 -0.00003 -0.00003 0.00767 D82 3.13963 -0.00002 0.00000 -0.00003 -0.00003 3.13960 D83 -3.12300 0.00000 0.00000 0.00001 0.00001 -3.12299 D84 0.00892 0.00000 0.00000 0.00001 0.00001 0.00893 D85 -2.96059 0.00002 0.00000 0.00003 0.00003 -2.96056 D86 0.18176 0.00001 0.00000 0.00002 0.00002 0.18178 D87 0.19108 0.00002 0.00000 0.00003 0.00003 0.19111 D88 -2.94976 0.00001 0.00000 0.00002 0.00002 -2.94974 D89 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D90 0.02142 -0.00001 0.00000 -0.00001 -0.00001 0.02140 D91 0.00853 0.00000 0.00000 0.00001 0.00001 0.00854 D92 -3.12093 -0.00000 0.00000 -0.00001 -0.00001 -3.12093 D93 3.13382 0.00001 0.00000 0.00002 0.00002 3.13384 D94 -0.00594 -0.00000 0.00000 -0.00000 -0.00000 -0.00594 D95 -0.00704 0.00001 0.00000 0.00001 0.00001 -0.00703 D96 3.13639 -0.00001 0.00000 -0.00001 -0.00001 3.13638 D97 -0.00430 -0.00001 0.00000 -0.00001 -0.00001 -0.00432 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12537 -0.00000 0.00000 -0.00000 -0.00000 3.12537 D100 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01062 D101 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.14001 -0.00001 0.00000 -0.00001 -0.00001 -3.14002 D103 3.13448 -0.00001 0.00000 -0.00001 -0.00001 3.13446 D104 -0.00401 -0.00001 0.00000 -0.00002 -0.00002 -0.00403 D105 0.00299 0.00001 0.00000 0.00002 0.00002 0.00302 D106 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 D107 3.14148 0.00002 0.00000 0.00003 0.00003 3.14151 D108 -0.00159 0.00001 0.00000 0.00001 0.00001 -0.00158 D109 0.00135 -0.00002 0.00000 -0.00003 -0.00003 0.00132 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D111 -3.13877 -0.00001 0.00000 -0.00001 -0.00001 -3.13878 D112 0.00097 0.00001 0.00000 0.00002 0.00002 0.00099 Item Value Threshold Converged? Maximum Force 0.030216 0.000002 NO RMS Force 0.001971 0.000001 NO Maximum Displacement 0.044339 0.000006 NO RMS Displacement 0.003499 0.000004 NO Predicted change in Energy=-4.990899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726455 5.243464 7.312914 2 9 0 -1.079677 8.011642 3.878571 3 9 0 3.942646 9.709262 4.070422 4 8 0 3.116961 5.632253 4.853338 5 1 0 3.286623 5.418173 3.914026 6 7 0 5.199220 7.488681 0.927810 7 7 0 4.352662 6.047997 2.437319 8 7 0 4.956723 7.086298 3.062946 9 7 0 2.067563 7.506063 8.474572 10 7 0 -0.541849 9.417588 15.387563 11 6 0 4.521245 6.338773 1.159711 12 6 0 5.451666 7.932097 2.148732 13 6 0 4.962416 7.156759 4.514162 14 6 0 3.564891 6.916390 5.055977 15 6 0 2.449400 8.029853 4.954367 16 6 0 1.092852 7.557237 4.615282 17 6 0 0.153970 8.431580 4.204805 18 6 0 0.394808 9.850648 4.342692 19 6 0 1.684259 10.263507 4.325299 20 6 0 2.692053 9.393372 4.470512 21 6 0 3.118528 7.540233 6.306463 22 6 0 2.337880 6.873796 7.369300 23 6 0 1.065948 5.467016 8.878833 24 6 0 1.346003 6.721336 9.346129 25 6 0 0.943240 7.281939 10.650929 26 6 0 0.400864 6.471288 11.656057 27 6 0 0.016816 7.012485 12.872470 28 6 0 0.177379 8.383952 13.101464 29 6 0 0.724259 9.204045 12.108706 30 6 0 1.102991 8.651084 10.895275 31 6 0 -0.217010 8.949610 14.360570 32 1 0 4.142361 5.696596 0.378083 33 1 0 5.974569 8.838650 2.413398 34 1 0 0.857270 6.505738 4.713785 35 1 0 -0.447100 10.487498 4.609306 36 1 0 3.761629 8.315519 6.709984 37 1 0 0.508276 4.674320 9.355402 38 1 0 0.284017 5.404742 11.500172 39 1 0 -0.400863 6.377003 13.644769 40 1 0 0.849376 10.265774 12.287836 41 1 0 1.526673 9.280487 10.122062 42 1 0 5.360441 8.123232 4.808612 43 1 0 5.606562 6.368013 4.910374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227992 0.000000 3 F 5.947151 5.304946 0.000000 4 O 2.852048 4.921730 4.232815 0.000000 5 H 3.743940 5.078574 4.343762 0.978223 0.000000 6 N 7.607276 6.957372 4.047958 4.815797 4.106400 7 N 5.596040 5.953437 4.029888 2.745350 1.927117 8 N 5.647380 6.161139 2.987189 2.950335 2.509226 9 N 2.566156 5.593206 5.269399 4.210195 5.161780 10 N 9.368483 11.607017 12.176760 11.776484 12.739489 11 C 6.846346 6.446783 4.490791 4.014233 3.155637 12 C 6.911926 6.757005 3.021315 4.249121 3.758123 13 C 4.686699 6.135282 2.784261 2.417616 2.488197 14 C 3.357424 4.915066 2.985657 1.375033 1.904242 15 C 3.721472 3.689452 2.414862 2.490850 2.933279 16 C 3.610016 2.338612 3.612397 2.803436 3.143244 17 C 4.721984 1.343377 4.000574 4.127486 4.356454 18 C 5.641068 2.402386 3.561079 5.046359 5.309725 19 C 5.841956 3.593021 2.339330 4.876472 5.119958 20 C 5.121851 4.060236 1.350497 3.804356 4.057757 21 C 2.868092 4.872557 3.222381 2.398325 3.202365 22 C 1.742125 5.015932 4.636566 2.911780 3.867540 23 C 1.714161 6.006784 7.028006 4.520904 5.439034 24 C 2.542206 6.119068 6.595707 4.950512 5.913711 25 C 3.988878 7.105596 7.628329 6.407698 7.372308 26 C 4.704002 8.065605 8.976111 7.372798 8.329208 27 C 6.079553 9.115417 10.008037 8.707607 9.668877 28 C 6.765324 9.315608 9.873875 9.178484 10.142596 29 C 6.300017 8.509473 8.673366 8.433451 9.383566 30 C 4.983361 7.376114 7.467396 7.048008 7.997362 31 C 8.196465 10.559180 11.125061 10.606964 11.570513 32 H 7.357569 6.699443 5.456624 4.591677 3.648658 33 H 7.414654 7.252108 2.762681 4.939657 4.601804 34 H 3.017331 2.591735 4.493999 2.426655 2.779239 35 H 6.287585 2.657817 4.490648 6.027892 6.334205 36 H 3.734030 5.616714 2.990414 3.326057 4.054334 37 H 2.445330 6.607192 8.067004 5.290694 6.154762 38 H 4.431678 8.169724 9.333577 7.228951 8.158764 39 H 6.775159 9.925294 11.028969 9.498369 10.450085 40 H 7.123391 8.917291 8.797950 9.048935 9.977980 41 H 4.922273 6.883618 6.530170 6.602884 7.520279 42 H 5.269767 6.507884 2.251790 3.352639 3.523968 43 H 4.700217 6.962177 3.825974 2.596673 2.697595 6 7 8 9 10 6 N 0.000000 7 N 2.251854 0.000000 8 N 2.186212 1.354389 0.000000 9 N 8.170752 6.617859 6.148914 0.000000 10 N 15.676895 14.248481 13.695452 7.632327 0.000000 11 C 1.354887 1.321080 2.090632 7.803225 15.412521 12 C 1.323252 2.200210 1.340198 7.186787 14.608065 13 C 3.609456 2.431960 1.452937 4.918032 12.395126 14 C 4.476640 2.869156 2.436850 3.778426 11.395745 15 C 4.905868 3.726351 3.279396 3.579385 10.941890 16 C 5.519458 4.200915 4.190589 3.980804 11.053289 17 C 6.089524 5.141447 5.116645 4.769626 11.247687 18 C 6.350015 5.809923 5.485477 5.036628 11.092973 19 C 5.621169 5.334356 4.732569 4.996687 11.315690 20 C 4.739670 4.252414 3.525984 4.470393 11.385988 21 C 5.767308 4.326676 3.755718 2.409646 9.969414 22 C 7.075178 5.391264 5.044619 1.301714 8.891359 23 C 9.186394 7.254870 7.182252 2.307460 7.781748 24 C 9.290005 7.564723 7.255955 1.376974 6.879876 25 C 10.615797 8.978316 8.586257 2.459850 5.403905 26 C 11.796381 10.038975 9.745545 3.737713 4.847013 27 C 13.029159 11.341172 10.983392 4.877570 3.524531 28 C 13.199176 11.688184 11.193653 5.074604 2.609970 29 C 12.164711 10.801003 10.209034 4.230194 3.521298 30 C 10.838848 9.427271 8.868212 2.846274 4.844965 31 C 14.557092 13.094471 12.564862 6.476734 1.174410 32 H 2.151911 2.099562 3.130966 8.551731 16.157727 33 H 2.151872 3.227832 2.128064 7.333370 14.530239 34 H 5.843998 4.196378 4.457335 4.075411 11.151948 35 H 7.377482 6.889441 6.569679 5.491153 10.831645 36 H 6.015302 4.873053 4.029903 2.576596 9.748583 37 H 10.047382 8.032817 8.074733 3.350523 7.745213 38 H 11.843854 9.955047 9.790230 4.092779 5.647725 39 H 13.939792 12.178308 11.881995 5.839422 3.507473 40 H 12.477322 11.273656 10.586687 4.862197 3.501891 41 H 10.061433 8.802867 8.149283 2.481000 5.658895 42 H 3.935641 3.308361 2.070162 4.966206 12.183046 43 H 4.157239 2.791178 2.085956 5.150066 12.524950 11 12 13 14 15 11 C 0.000000 12 C 2.093449 0.000000 13 C 3.480815 2.536883 0.000000 14 C 4.053288 3.611600 1.518030 0.000000 15 C 4.642382 4.110322 2.696539 1.579381 0.000000 16 C 5.017918 5.022316 3.891547 2.591501 1.475997 17 C 5.720623 5.704603 4.984177 3.828143 2.447902 18 C 6.284275 5.836619 5.305609 4.378136 2.812613 19 C 5.785583 4.936220 4.520383 3.908178 2.443435 20 C 4.861884 3.891202 3.187301 2.690735 1.467031 21 C 5.468105 4.783704 2.599869 1.467016 1.586071 22 C 6.603963 6.170089 3.888453 2.618938 2.679702 23 C 8.501993 8.402703 6.089996 4.791621 4.887075 24 C 8.788968 8.374063 6.051111 4.833934 4.713520 25 C 10.186996 9.645515 7.336849 6.189521 5.939588 26 C 11.276896 10.864336 8.502017 7.332820 7.179016 27 C 12.567120 12.057439 9.712934 8.584617 8.345589 28 C 12.870796 12.164893 9.906782 8.852053 8.465379 29 C 11.937645 11.098077 8.934789 7.939997 7.452476 30 C 10.574140 9.794383 7.605706 6.570199 6.123163 31 C 14.266402 13.501786 11.269096 10.247547 9.819997 32 H 1.080225 3.137984 4.462255 4.868682 5.408566 33 H 3.151709 1.079497 2.875138 4.060154 4.420124 34 H 5.107253 5.451832 4.161238 2.759881 2.217134 35 H 7.334580 6.883308 6.353403 5.389656 3.814288 36 H 5.940545 4.879371 2.757943 2.175318 2.210371 37 H 9.275972 9.326645 7.031320 5.731913 5.864867 38 H 11.213904 10.979142 8.588441 7.387616 7.377510 39 H 13.420331 12.993433 10.617946 9.475521 9.294030 40 H 12.358766 11.376667 9.328080 8.419749 7.831933 41 H 9.896710 8.988755 6.911085 5.950505 5.396348 42 H 4.147653 2.668299 1.085907 2.177534 2.916183 43 H 3.904643 3.177580 1.092715 2.119041 3.568097 16 17 18 19 20 16 C 0.000000 17 C 1.347021 0.000000 18 C 2.412738 1.445949 0.000000 19 C 2.785274 2.390032 1.354045 0.000000 20 C 2.439220 2.727179 2.345800 1.339355 0.000000 21 C 2.638891 3.741666 4.075913 3.660377 2.643241 22 C 3.098677 4.148516 4.668783 4.602532 3.857029 23 C 4.748433 5.609535 6.343756 6.642538 6.123217 24 C 4.810793 5.547890 5.977604 6.153871 5.720425 25 C 6.043774 6.595236 6.833220 7.032244 6.761216 26 C 7.157559 7.708753 8.056390 8.352727 8.088275 27 C 8.344804 8.784137 8.997509 9.295356 9.133368 28 C 8.575361 8.896817 8.883387 9.100796 9.046316 29 C 7.681096 7.962009 7.799847 7.913627 7.889871 30 C 6.374552 6.761006 6.699016 6.789872 6.659856 31 C 9.931016 10.175733 10.076908 10.297952 10.318567 32 H 5.542143 6.166945 6.856999 6.517626 5.702414 33 H 5.506494 6.103623 5.989996 4.908396 3.913355 34 H 1.082058 2.112477 3.397058 3.867254 3.429874 35 H 3.310274 2.179840 1.088792 2.161833 3.327259 36 H 3.476368 4.393699 4.392741 3.714410 2.705733 37 H 5.578680 6.385232 7.206560 7.610774 7.134457 38 H 7.258730 7.899433 8.426617 8.777647 8.433500 39 H 9.227989 9.676882 9.961322 10.310440 10.140592 40 H 8.140241 8.317646 7.968957 8.006187 8.078805 41 H 5.786399 6.133423 5.916698 5.881634 5.771557 42 H 4.309298 5.250429 5.278121 4.281201 2.974536 43 H 4.677062 5.872554 6.293917 5.558924 4.223817 21 22 23 24 25 21 C 0.000000 22 C 1.477556 0.000000 23 C 3.889524 2.423949 0.000000 24 C 3.612756 2.216961 1.367521 0.000000 25 C 4.865488 3.588968 2.539552 1.476143 0.000000 26 C 6.094793 4.721264 3.027189 2.508303 1.400575 27 C 7.280905 5.974233 4.408887 3.779760 2.422006 28 C 7.452131 6.309203 5.208519 4.269955 2.793939 29 C 6.493598 5.522301 4.951183 3.765932 2.422304 30 C 5.133573 4.137174 3.769044 2.486531 1.399922 31 C 8.830674 7.727505 6.619961 5.705510 4.229509 32 H 6.292291 7.315673 9.043218 9.449633 10.875618 33 H 4.999881 6.453458 8.790013 8.600547 9.777246 34 H 2.952979 3.062585 4.297687 4.663041 5.988285 35 H 4.927516 5.332215 6.761909 6.311631 6.979245 36 H 1.085116 2.130804 4.481581 3.914835 4.954054 37 H 4.931825 3.482778 1.080038 2.211819 2.944021 38 H 6.290420 4.841547 2.736186 2.738820 2.163252 39 H 8.221311 6.865059 5.068901 4.652786 3.404204 40 H 6.953736 6.157366 5.890354 4.632852 3.404636 41 H 4.485675 3.745386 4.037381 2.680293 2.148089 42 H 2.758554 4.153804 6.485742 6.218528 7.372388 43 H 3.084392 4.121458 6.097347 6.160611 7.452235 26 27 28 29 30 26 C 0.000000 27 C 1.385658 0.000000 28 C 2.407785 1.399692 0.000000 29 C 2.788806 2.426261 1.398999 0.000000 30 C 2.413148 2.788204 2.407361 1.386225 0.000000 31 C 3.719978 2.453888 1.435570 2.453898 3.720187 32 H 11.907631 13.223517 13.595124 12.711929 11.339228 33 H 11.049767 12.174641 12.167535 11.031694 9.783133 34 H 6.957344 8.217499 8.622244 7.872954 6.547801 35 H 8.155102 8.976125 8.771068 7.698074 6.729681 36 H 6.257761 7.327875 7.328202 6.257899 4.969670 37 H 2.921241 4.251861 5.282409 5.305256 4.305757 38 H 1.084192 2.130595 3.383962 3.872832 3.402257 39 H 2.146306 1.083854 2.158098 3.408454 3.872046 40 H 3.872781 3.408642 2.157504 1.083979 2.147270 41 H 3.392962 3.871466 3.391343 2.143937 1.083288 42 H 8.614745 9.737242 9.782816 8.715143 7.446608 43 H 8.521397 9.749645 10.031649 9.148549 7.830300 31 32 33 34 35 31 C 0.000000 32 H 15.003206 0.000000 33 H 13.456704 4.167973 0.000000 34 H 10.009348 5.499532 6.076266 0.000000 35 H 9.874472 7.868872 6.984164 4.191265 0.000000 36 H 8.646567 6.862703 4.861216 3.961744 5.181094 37 H 6.622375 9.738782 9.767979 5.002049 7.565131 38 H 4.582466 11.775945 11.258045 6.898975 8.593776 39 H 2.676654 14.039545 13.147226 9.020086 9.926626 40 H 2.676882 13.174344 11.216452 8.456013 7.790368 41 H 4.595092 10.706597 8.910808 6.115291 5.978556 42 H 11.091924 5.196333 2.574107 4.785794 6.273516 43 H 11.396703 4.810025 3.531906 4.755353 7.328547 36 37 38 39 40 36 H 0.000000 37 H 5.553455 0.000000 38 H 6.596386 2.276807 0.000000 39 H 8.317177 4.703652 2.452274 0.000000 40 H 6.587650 6.322964 4.956781 4.304289 0.000000 41 H 4.191475 4.779296 4.297067 4.955309 2.473883 42 H 2.491664 7.490780 8.828207 10.692035 8.993274 43 H 3.230349 6.972760 8.525422 10.600891 9.604702 41 42 43 41 H 0.000000 42 H 6.653553 0.000000 43 H 7.231161 1.775310 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258206 0.0643242 0.0619430 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.5065983109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.4724522499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000054 -0.000466 0.000968 Rot= 1.000000 0.000020 -0.000004 -0.000014 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2660 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2053 1752. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31451530 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000079221 -0.000037267 0.000020438 2 9 0.000044316 -0.000056704 0.000040377 3 9 0.000010606 -0.000040295 -0.000007968 4 8 0.000280648 0.000230569 -0.000319082 5 1 -0.000077549 -0.000202982 0.000103729 6 7 0.000142631 0.000113239 -0.000155683 7 7 -0.000206518 0.000096097 -0.000139050 8 7 0.000367721 -0.000023033 0.000193676 9 7 -0.000019123 0.000027447 -0.000100633 10 7 0.009299173 -0.013446718 -0.029027514 11 6 -0.000018012 -0.000233225 0.000307286 12 6 -0.000234682 -0.000113382 0.000133251 13 6 -0.000295572 -0.000219331 0.000159307 14 6 -0.000434854 0.000451419 0.000135002 15 6 0.000096672 0.000048828 -0.000123845 16 6 0.000129886 -0.000149974 -0.000035756 17 6 -0.000117587 0.000118718 -0.000103439 18 6 -0.000017224 -0.000316263 -0.000068559 19 6 -0.000062296 0.000056361 0.000078694 20 6 -0.000054189 0.000100989 0.000005941 21 6 0.000099266 -0.000108623 0.000170961 22 6 0.000090519 0.000050358 -0.000023530 23 6 0.000128772 0.000026306 -0.000141048 24 6 -0.000083501 0.000037328 0.000237365 25 6 0.000051962 -0.000169344 -0.000235195 26 6 -0.000095453 0.000059159 0.000358925 27 6 0.000076378 -0.000371678 -0.000418396 28 6 -0.000280521 0.000291754 0.001194008 29 6 0.000233962 -0.000066956 -0.000495185 30 6 -0.000086931 0.000330053 0.000194549 31 6 -0.009181103 0.013324838 0.028287084 32 1 0.000046362 0.000109837 -0.000130571 33 1 0.000015220 0.000059018 -0.000123383 34 1 -0.000039900 0.000002170 0.000011693 35 1 0.000083031 0.000133825 0.000034934 36 1 0.000075534 -0.000105620 0.000103595 37 1 -0.000024936 0.000003429 0.000056940 38 1 0.000025869 -0.000013273 -0.000086529 39 1 -0.000005623 0.000069993 0.000084409 40 1 -0.000036237 0.000002685 0.000095106 41 1 0.000020869 -0.000077134 -0.000060773 42 1 0.000032260 0.000071770 -0.000089853 43 1 0.000099374 -0.000064386 -0.000121276 ------------------------------------------------------------------- Cartesian Forces: Max 0.029027514 RMS 0.004107572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313813 RMS 0.002170594 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 57 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00333241 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29214 0.00004 0.00000 0.00006 0.00006 3.29220 R2 3.23929 -0.00001 0.00000 -0.00001 -0.00001 3.23929 R3 2.53862 -0.00003 0.00000 -0.00005 -0.00005 2.53857 R4 2.55207 0.00000 0.00000 0.00001 0.00001 2.55208 R5 1.84857 -0.00007 0.00000 -0.00010 -0.00010 1.84847 R6 2.59843 -0.00006 0.00000 -0.00009 -0.00009 2.59835 R7 2.56037 0.00006 0.00000 0.00009 0.00009 2.56045 R8 2.50058 -0.00002 0.00000 -0.00004 -0.00004 2.50055 R9 2.55942 0.00011 0.00000 0.00017 0.00017 2.55959 R10 2.49648 -0.00006 0.00000 -0.00009 -0.00009 2.49639 R11 2.53261 -0.00001 0.00000 -0.00002 -0.00002 2.53259 R12 2.74565 -0.00009 0.00000 -0.00013 -0.00013 2.74552 R13 2.45988 -0.00003 0.00000 -0.00005 -0.00005 2.45983 R14 2.60210 0.00001 0.00000 0.00002 0.00002 2.60213 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04133 0.00001 0.00000 0.00002 0.00002 2.04135 R17 2.03995 0.00003 0.00000 0.00004 0.00004 2.03999 R18 2.86866 -0.00010 0.00000 -0.00015 -0.00015 2.86852 R19 2.05207 0.00005 0.00000 0.00007 0.00007 2.05214 R20 2.06493 0.00006 0.00000 0.00009 0.00009 2.06503 R21 2.98460 -0.00018 0.00000 -0.00027 -0.00027 2.98433 R22 2.77226 0.00000 0.00000 0.00000 0.00000 2.77226 R23 2.78923 0.00001 0.00000 0.00002 0.00002 2.78925 R24 2.77229 -0.00001 0.00000 -0.00001 -0.00001 2.77228 R25 2.99724 0.00011 0.00000 0.00017 0.00017 2.99741 R26 2.54550 0.00003 0.00000 0.00004 0.00004 2.54554 R27 2.04479 0.00001 0.00000 0.00001 0.00001 2.04480 R28 2.73245 -0.00006 0.00000 -0.00010 -0.00010 2.73235 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05752 0.00002 0.00000 0.00003 0.00003 2.05755 R31 2.53101 -0.00001 0.00000 -0.00002 -0.00002 2.53100 R32 2.79218 -0.00009 0.00000 -0.00013 -0.00013 2.79205 R33 2.05057 0.00001 0.00000 0.00001 0.00001 2.05058 R34 2.58424 -0.00000 0.00000 -0.00000 -0.00000 2.58423 R35 2.04098 0.00004 0.00000 0.00005 0.00005 2.04103 R36 2.78951 -0.00012 0.00000 -0.00019 -0.00019 2.78932 R37 2.64670 0.00011 0.00000 0.00016 0.00016 2.64686 R38 2.64547 0.00013 0.00000 0.00020 0.00020 2.64567 R39 2.61851 -0.00017 0.00000 -0.00026 -0.00026 2.61825 R40 2.04883 0.00002 0.00000 0.00003 0.00003 2.04886 R41 2.64504 0.00025 0.00000 0.00038 0.00038 2.64542 R42 2.04819 0.00002 0.00000 0.00003 0.00003 2.04822 R43 2.64372 0.00028 0.00000 0.00042 0.00042 2.64415 R44 2.71283 -0.00073 0.00000 -0.00109 -0.00109 2.71174 R45 2.61959 -0.00018 0.00000 -0.00026 -0.00026 2.61932 R46 2.04842 0.00002 0.00000 0.00002 0.00002 2.04845 R47 2.04712 0.00001 0.00000 0.00001 0.00001 2.04713 A1 1.55442 -0.00003 0.00000 -0.00005 -0.00005 1.55437 A2 1.86438 0.00043 0.00000 0.00064 0.00064 1.86502 A3 1.79460 -0.00006 0.00000 -0.00009 -0.00009 1.79451 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91073 -0.00007 0.00000 -0.00010 -0.00010 1.91063 A6 2.09475 0.00004 0.00000 0.00006 0.00006 2.09481 A7 2.27744 0.00003 0.00000 0.00004 0.00004 2.27748 A8 1.94921 0.00004 0.00000 0.00006 0.00006 1.94927 A9 2.00004 0.00005 0.00000 0.00007 0.00007 2.00011 A10 2.16061 -0.00020 0.00000 -0.00030 -0.00030 2.16031 A11 2.12253 0.00016 0.00000 0.00023 0.00023 2.12276 A12 1.92566 0.00009 0.00000 0.00013 0.00013 1.92579 A13 2.21434 -0.00018 0.00000 -0.00027 -0.00027 2.21408 A14 2.14318 0.00009 0.00000 0.00014 0.00014 2.14332 A15 1.92326 0.00014 0.00000 0.00020 0.00020 1.92346 A16 1.89171 -0.00010 0.00000 -0.00016 -0.00016 1.89155 A17 1.90654 -0.00014 0.00000 -0.00021 -0.00021 1.90633 A18 1.96231 0.00003 0.00000 0.00004 0.00004 1.96235 A19 1.87442 0.00004 0.00000 0.00006 0.00006 1.87449 A20 1.90503 0.00003 0.00000 0.00005 0.00005 1.90507 A21 1.97706 -0.00014 0.00000 -0.00022 -0.00022 1.97684 A22 2.00296 -0.00001 0.00000 -0.00002 -0.00002 2.00294 A23 2.00825 0.00007 0.00000 0.00011 0.00011 2.00836 A24 2.11253 0.00012 0.00000 0.00018 0.00018 2.11271 A25 2.11416 -0.00000 0.00000 -0.00000 -0.00000 2.11416 A26 2.02435 -0.00011 0.00000 -0.00017 -0.00017 2.02418 A27 2.16476 0.00007 0.00000 0.00011 0.00011 2.16487 A28 1.95396 0.00003 0.00000 0.00005 0.00005 1.95401 A29 2.07685 -0.00002 0.00000 -0.00003 -0.00003 2.07682 A30 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A31 2.09759 0.00002 0.00000 0.00003 0.00003 2.09762 A32 2.08328 0.00003 0.00000 0.00004 0.00004 2.08332 A33 2.10221 -0.00005 0.00000 -0.00007 -0.00007 2.10214 A34 2.10734 -0.00005 0.00000 -0.00008 -0.00008 2.10726 A35 2.07476 0.00013 0.00000 0.00019 0.00019 2.07495 A36 2.08504 -0.00008 0.00000 -0.00012 -0.00012 2.08492 A37 2.04500 0.00008 0.00000 0.00012 0.00012 2.04512 A38 2.05850 0.00012 0.00000 0.00019 0.00019 2.05869 A39 2.16659 -0.00021 0.00000 -0.00031 -0.00031 2.16628 A40 2.11422 -0.00000 0.00000 -0.00000 -0.00000 2.11422 A41 2.05814 -0.00002 0.00000 -0.00003 -0.00003 2.05811 A42 2.10913 0.00008 0.00000 0.00012 0.00012 2.10924 A43 2.11195 -0.00006 0.00000 -0.00009 -0.00009 2.11187 A44 2.19211 0.00004 0.00000 0.00007 0.00007 2.19217 A45 2.02693 0.00009 0.00000 0.00013 0.00013 2.02706 A46 2.12887 -0.00000 0.00000 -0.00000 -0.00000 2.12886 A47 1.92461 0.00015 0.00000 0.00022 0.00022 1.92484 A48 1.94753 -0.00013 0.00000 -0.00019 -0.00019 1.94734 A49 1.99232 -0.00000 0.00000 -0.00000 -0.00000 1.99231 A50 2.19474 0.00016 0.00000 0.00024 0.00024 2.19498 A51 2.09602 -0.00016 0.00000 -0.00023 -0.00023 2.09578 A52 1.93143 0.00006 0.00000 0.00009 0.00009 1.93152 A53 2.10172 0.00002 0.00000 0.00004 0.00004 2.10176 A54 2.24998 -0.00008 0.00000 -0.00012 -0.00012 2.24986 A55 1.99736 -0.00006 0.00000 -0.00010 -0.00010 1.99727 A56 2.07833 -0.00002 0.00000 -0.00004 -0.00004 2.07830 A57 2.20745 0.00009 0.00000 0.00013 0.00013 2.20758 A58 2.11788 0.00006 0.00000 0.00008 0.00008 2.11796 A59 2.08814 -0.00008 0.00000 -0.00012 -0.00012 2.08802 A60 2.07716 0.00002 0.00000 0.00003 0.00003 2.07720 A61 2.10746 0.00002 0.00000 0.00003 0.00003 2.10749 A62 2.10358 -0.00010 0.00000 -0.00015 -0.00015 2.10342 A63 2.07209 0.00008 0.00000 0.00012 0.00012 2.07221 A64 2.08808 0.00004 0.00000 0.00006 0.00006 2.08814 A65 2.09824 0.00009 0.00000 0.00014 0.00014 2.09838 A66 2.09685 -0.00013 0.00000 -0.00019 -0.00019 2.09666 A67 2.09801 -0.00013 0.00000 -0.00019 -0.00019 2.09782 A68 2.09216 0.00010 0.00000 0.00015 0.00015 2.09231 A69 2.09301 0.00002 0.00000 0.00004 0.00004 2.09305 A70 2.08763 0.00007 0.00000 0.00010 0.00010 2.08773 A71 2.09673 -0.00014 0.00000 -0.00020 -0.00020 2.09653 A72 2.09882 0.00007 0.00000 0.00010 0.00010 2.09892 A73 2.10800 -0.00002 0.00000 -0.00003 -0.00003 2.10797 A74 2.08092 -0.00009 0.00000 -0.00014 -0.00014 2.08078 A75 2.09426 0.00011 0.00000 0.00017 0.00017 2.09443 A76 3.14589 -0.00036 0.00000 -0.00054 -0.00054 3.14535 A77 3.13735 0.00026 0.00000 0.00039 0.00039 3.13774 D1 0.00724 -0.00004 0.00000 -0.00006 -0.00006 0.00718 D2 3.13309 -0.00003 0.00000 -0.00004 -0.00004 3.13304 D3 -0.00808 0.00003 0.00000 0.00005 0.00005 -0.00803 D4 3.12366 0.00001 0.00000 0.00001 0.00001 3.12367 D5 -0.84731 -0.00002 0.00000 -0.00003 -0.00003 -0.84734 D6 1.67892 -0.00003 0.00000 -0.00004 -0.00004 1.67888 D7 2.89924 0.00009 0.00000 0.00014 0.00014 2.89938 D8 -0.00805 0.00001 0.00000 0.00001 0.00001 -0.00804 D9 3.13534 -0.00004 0.00000 -0.00006 -0.00006 3.13528 D10 0.00606 0.00005 0.00000 0.00007 0.00007 0.00613 D11 -3.13309 -0.00001 0.00000 -0.00001 -0.00001 -3.13309 D12 -0.00236 0.00009 0.00000 0.00013 0.00013 -0.00223 D13 3.11694 0.00005 0.00000 0.00007 0.00007 3.11702 D14 0.00656 -0.00006 0.00000 -0.00009 -0.00009 0.00648 D15 -3.13678 -0.00001 0.00000 -0.00002 -0.00002 -3.13680 D16 -0.00251 -0.00009 0.00000 -0.00013 -0.00013 -0.00264 D17 3.13676 -0.00004 0.00000 -0.00006 -0.00006 3.13670 D18 -3.11872 -0.00004 0.00000 -0.00007 -0.00007 -3.11879 D19 0.02054 0.00001 0.00000 0.00001 0.00001 0.02055 D20 -0.84424 0.00005 0.00000 0.00007 0.00007 -0.84416 D21 -2.99826 -0.00001 0.00000 -0.00001 -0.00001 -2.99827 D22 1.21105 0.00010 0.00000 0.00015 0.00015 1.21120 D23 2.26972 -0.00000 0.00000 -0.00000 -0.00000 2.26972 D24 0.11570 -0.00005 0.00000 -0.00008 -0.00008 0.11562 D25 -1.95817 0.00005 0.00000 0.00007 0.00007 -1.95810 D26 -0.00423 0.00003 0.00000 0.00005 0.00005 -0.00418 D27 -3.13105 0.00002 0.00000 0.00003 0.00003 -3.13102 D28 -0.00227 -0.00001 0.00000 -0.00001 -0.00001 -0.00228 D29 -3.13497 -0.00001 0.00000 -0.00001 -0.00001 -3.13498 D30 1.17778 -0.00000 0.00000 -0.00000 -0.00000 1.17777 D31 -1.30551 0.00006 0.00000 0.00010 0.00010 -1.30541 D32 -2.60963 -0.00010 0.00000 -0.00015 -0.00015 -2.60978 D33 -2.99308 -0.00002 0.00000 -0.00003 -0.00003 -2.99311 D34 0.80682 0.00004 0.00000 0.00007 0.00007 0.80689 D35 -0.49730 -0.00012 0.00000 -0.00018 -0.00018 -0.49748 D36 -0.89724 0.00006 0.00000 0.00009 0.00009 -0.89714 D37 2.90266 0.00013 0.00000 0.00019 0.00019 2.90286 D38 1.59854 -0.00003 0.00000 -0.00005 -0.00005 1.59849 D39 -0.03304 0.00007 0.00000 0.00011 0.00011 -0.03293 D40 -2.58482 0.00008 0.00000 0.00012 0.00012 -2.58469 D41 2.44123 -0.00004 0.00000 -0.00006 -0.00006 2.44117 D42 -0.11054 -0.00003 0.00000 -0.00005 -0.00005 -0.11059 D43 0.08433 -0.00006 0.00000 -0.00009 -0.00009 0.08424 D44 2.68109 -0.00009 0.00000 -0.00013 -0.00013 2.68095 D45 -2.40078 0.00012 0.00000 0.00017 0.00017 -2.40061 D46 0.19598 0.00008 0.00000 0.00013 0.00013 0.19610 D47 -2.87320 -0.00002 0.00000 -0.00003 -0.00003 -2.87322 D48 0.28403 -0.00000 0.00000 -0.00001 -0.00001 0.28402 D49 -0.25172 -0.00001 0.00000 -0.00001 -0.00001 -0.25173 D50 2.90550 0.00001 0.00000 0.00001 0.00001 2.90552 D51 2.31202 0.00002 0.00000 0.00002 0.00002 2.31204 D52 -0.81394 0.00003 0.00000 0.00005 0.00005 -0.81390 D53 0.01652 -0.00003 0.00000 -0.00004 -0.00004 0.01648 D54 3.06333 -0.00004 0.00000 -0.00007 -0.00007 3.06327 D55 -2.55575 0.00002 0.00000 0.00004 0.00004 -2.55571 D56 0.49106 0.00001 0.00000 0.00001 0.00001 0.49108 D57 1.16947 0.00001 0.00000 0.00001 0.00001 1.16948 D58 -2.06690 -0.00001 0.00000 -0.00001 -0.00001 -2.06691 D59 -0.23571 -0.00014 0.00000 -0.00021 -0.00021 -0.23592 D60 -2.57201 -0.00011 0.00000 -0.00017 -0.00017 -2.57218 D61 2.28183 -0.00011 0.00000 -0.00016 -0.00016 2.28167 D62 -0.05447 -0.00008 0.00000 -0.00012 -0.00012 -0.05459 D63 3.12810 0.00002 0.00000 0.00003 0.00003 3.12813 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02930 0.00001 0.00000 0.00001 0.00001 -0.02929 D66 2.91863 -0.00001 0.00000 -0.00002 -0.00002 2.91862 D67 -2.85015 -0.00003 0.00000 -0.00005 -0.00005 -2.85020 D68 0.45738 -0.00000 0.00000 -0.00000 -0.00000 0.45738 D69 0.48148 0.00000 0.00000 0.00000 0.00000 0.48149 D70 -2.49417 0.00003 0.00000 0.00005 0.00005 -2.49412 D71 -0.24888 -0.00000 0.00000 -0.00000 -0.00000 -0.24889 D72 2.71549 0.00000 0.00000 0.00000 0.00000 2.71549 D73 2.79776 -0.00004 0.00000 -0.00006 -0.00006 2.79770 D74 -0.24628 -0.00002 0.00000 -0.00003 -0.00003 -0.24631 D75 -0.05666 0.00005 0.00000 0.00008 0.00008 -0.05658 D76 3.06833 0.00006 0.00000 0.00009 0.00009 3.06843 D77 1.28188 -0.00006 0.00000 -0.00008 -0.00008 1.28179 D78 -1.87632 -0.00005 0.00000 -0.00007 -0.00007 -1.87639 D79 -2.67421 0.00003 0.00000 0.00004 0.00004 -2.67417 D80 0.45078 0.00004 0.00000 0.00006 0.00006 0.45083 D81 0.00767 -0.00002 0.00000 -0.00003 -0.00003 0.00764 D82 3.13960 -0.00002 0.00000 -0.00003 -0.00003 3.13956 D83 -3.12299 0.00000 0.00000 0.00001 0.00001 -3.12299 D84 0.00893 0.00000 0.00000 0.00000 0.00000 0.00893 D85 -2.96056 0.00001 0.00000 0.00002 0.00002 -2.96054 D86 0.18178 0.00001 0.00000 0.00001 0.00001 0.18179 D87 0.19111 0.00001 0.00000 0.00002 0.00002 0.19113 D88 -2.94974 0.00001 0.00000 0.00001 0.00001 -2.94973 D89 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D90 0.02140 -0.00001 0.00000 -0.00001 -0.00001 0.02139 D91 0.00854 0.00001 0.00000 0.00001 0.00001 0.00855 D92 -3.12093 -0.00000 0.00000 -0.00000 -0.00000 -3.12093 D93 3.13384 0.00001 0.00000 0.00002 0.00002 3.13386 D94 -0.00594 -0.00000 0.00000 -0.00001 -0.00001 -0.00595 D95 -0.00703 0.00001 0.00000 0.00001 0.00001 -0.00702 D96 3.13638 -0.00001 0.00000 -0.00001 -0.00001 3.13637 D97 -0.00432 -0.00001 0.00000 -0.00001 -0.00001 -0.00433 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12537 -0.00000 0.00000 -0.00000 -0.00000 3.12537 D100 -0.01062 0.00000 0.00000 0.00001 0.00001 -0.01061 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.14002 -0.00001 0.00000 -0.00001 -0.00001 -3.14003 D103 3.13446 -0.00001 0.00000 -0.00001 -0.00001 3.13445 D104 -0.00403 -0.00001 0.00000 -0.00002 -0.00002 -0.00405 D105 0.00302 0.00001 0.00000 0.00002 0.00002 0.00304 D106 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D107 3.14151 0.00002 0.00000 0.00003 0.00003 3.14154 D108 -0.00158 0.00001 0.00000 0.00001 0.00001 -0.00157 D109 0.00132 -0.00002 0.00000 -0.00002 -0.00002 0.00129 D110 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D111 -3.13878 -0.00000 0.00000 -0.00001 -0.00001 -3.13878 D112 0.00099 0.00001 0.00000 0.00002 0.00002 0.00101 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002171 0.000001 NO Maximum Displacement 0.043720 0.000006 NO RMS Displacement 0.003332 0.000004 NO Predicted change in Energy=-3.285045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725634 5.243335 7.313556 2 9 0 -1.079971 8.011031 3.878796 3 9 0 3.942114 9.709574 4.071469 4 8 0 3.116492 5.632462 4.853501 5 1 0 3.286043 5.418062 3.914299 6 7 0 5.200051 7.489273 0.928733 7 7 0 4.352554 6.048437 2.437641 8 7 0 4.956689 7.086508 3.063774 9 7 0 2.067165 7.505971 8.475027 10 7 0 -0.533519 9.408129 15.364428 11 6 0 4.521736 6.339424 1.160212 12 6 0 5.452052 7.932356 2.149846 13 6 0 4.961929 7.156690 4.514937 14 6 0 3.564365 6.916511 5.056520 15 6 0 2.448970 8.029876 4.954969 16 6 0 1.092541 7.557055 4.615648 17 6 0 0.153507 8.431270 4.205174 18 6 0 0.394177 9.850287 4.343348 19 6 0 1.683540 10.263434 4.326192 20 6 0 2.691501 9.393499 4.471362 21 6 0 3.118034 7.540101 6.307143 22 6 0 2.337340 6.873600 7.369810 23 6 0 1.065327 5.467151 8.879516 24 6 0 1.345549 6.721455 9.346746 25 6 0 0.943027 7.282289 10.651410 26 6 0 0.400584 6.471924 11.656850 27 6 0 0.016795 7.013384 12.873071 28 6 0 0.177621 8.385057 13.101873 29 6 0 0.724655 9.204831 12.108622 30 6 0 1.103092 8.651570 10.895396 31 6 0 -0.216351 8.950945 14.360347 32 1 0 4.143098 5.697659 0.378111 33 1 0 5.975070 8.838820 2.414668 34 1 0 0.857096 6.505504 4.713975 35 1 0 -0.447707 10.487167 4.610032 36 1 0 3.761135 8.315224 6.710994 37 1 0 0.507547 4.674598 9.356261 38 1 0 0.283578 5.405363 11.501072 39 1 0 -0.400933 6.378242 13.645646 40 1 0 0.849956 10.266578 12.287594 41 1 0 1.526829 9.280568 10.121875 42 1 0 5.360139 8.123083 4.809546 43 1 0 5.605943 6.367699 4.911011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227728 0.000000 3 F 5.947369 5.305046 0.000000 4 O 2.852679 4.921172 4.232737 0.000000 5 H 3.744376 5.078073 4.344216 0.978169 0.000000 6 N 7.608008 6.958002 4.048325 4.815887 4.106939 7 N 5.596735 5.953237 4.030109 2.745407 1.927521 8 N 5.647800 6.161191 2.987522 2.950202 2.509614 9 N 2.566161 5.593289 5.269025 4.210294 5.161906 10 N 9.341618 11.583187 12.151259 11.749801 12.712794 11 C 6.847134 6.447022 4.491024 4.014336 3.156081 12 C 6.912375 6.757424 3.021763 4.249012 3.758532 13 C 4.686875 6.135074 2.784583 2.417340 2.488411 14 C 3.357776 4.914760 2.985670 1.374986 1.904595 15 C 3.721687 3.689434 2.414837 2.490677 2.933472 16 C 3.610099 2.338558 3.612414 2.803036 3.143029 17 C 4.721923 1.343351 4.000685 4.127097 4.356239 18 C 5.640826 2.402454 3.561120 5.045919 5.309576 19 C 5.841876 3.593115 2.339402 4.876198 5.120088 20 C 5.121994 4.060339 1.350500 3.804214 4.058066 21 C 2.868236 4.872565 3.222415 2.398367 3.202652 22 C 1.742158 5.015869 4.636497 2.911927 3.867711 23 C 1.714156 6.006732 7.027900 4.521439 5.439427 24 C 2.542275 6.119201 6.595419 4.950899 5.914036 25 C 3.988869 7.105764 7.627703 6.407935 7.372498 26 C 4.704189 8.065916 8.975679 7.373359 8.329681 27 C 6.079590 9.115655 10.007286 8.707960 9.669158 28 C 6.765455 9.315931 9.872889 9.178746 10.142823 29 C 6.299847 8.509516 8.671946 8.433238 9.383350 30 C 4.983292 7.376226 7.466284 7.047928 7.997284 31 C 8.196032 10.558985 11.123370 10.606615 11.570131 32 H 7.358732 6.699772 5.456808 4.592089 3.649294 33 H 7.415142 7.252759 2.763352 4.939646 4.602320 34 H 3.017491 2.591595 4.494020 2.426219 2.778812 35 H 6.287307 2.658141 4.490572 6.027516 6.334096 36 H 3.734012 5.616955 2.990662 3.326118 4.054722 37 H 2.445371 6.607163 8.066986 5.291403 6.155300 38 H 4.431825 8.169936 9.333281 7.229605 8.159294 39 H 6.775372 9.925646 11.028359 9.498963 10.450591 40 H 7.123260 8.917398 8.796386 9.048644 9.977710 41 H 4.921934 6.883543 6.528787 6.602384 7.519826 42 H 5.269975 6.507985 2.252223 3.352473 3.524270 43 H 4.700342 6.961857 3.826393 2.596391 2.697625 6 7 8 9 10 6 N 0.000000 7 N 2.251902 0.000000 8 N 2.186286 1.354479 0.000000 9 N 8.170790 6.617963 6.148736 0.000000 10 N 15.650723 14.221921 13.668884 7.605630 0.000000 11 C 1.354934 1.321031 2.090663 7.803351 15.386108 12 C 1.323233 2.200198 1.340190 7.186597 14.581843 13 C 3.609457 2.432020 1.452868 4.917720 12.368523 14 C 4.476847 2.869376 2.436904 3.778262 11.368983 15 C 4.906249 3.726482 3.279515 3.579254 10.915661 16 C 5.519925 4.200872 4.190628 3.980868 11.027548 17 C 6.090159 5.141407 5.116809 4.769687 11.222977 18 C 6.350623 5.809865 5.485645 5.036415 11.068890 19 C 5.621793 5.334460 4.732870 4.996359 11.291127 20 C 4.740161 4.252594 3.526271 4.470111 11.360451 21 C 5.767554 4.326910 3.755775 2.409400 9.942724 22 C 7.075426 5.391500 5.044628 1.301688 8.864512 23 C 9.186941 7.255447 7.182469 2.307397 7.755108 24 C 9.290300 7.565101 7.255986 1.376986 6.852854 25 C 10.615816 8.978489 8.586037 2.459748 5.376981 26 C 11.796711 10.039483 9.745602 3.737746 4.820786 27 C 13.029191 11.341433 10.983178 4.877443 3.499216 28 C 13.198961 11.688271 11.193263 5.074531 2.582935 29 C 12.163974 10.800572 10.208167 4.229831 3.496370 30 C 10.838376 9.427031 8.867577 2.846053 4.819038 31 C 14.556173 13.093905 12.563798 6.476062 1.147951 32 H 2.151793 2.099663 3.131074 8.552166 16.131585 33 H 2.151729 3.227898 2.128154 7.333223 14.504556 34 H 5.844409 4.196288 4.457285 4.075624 11.126149 35 H 7.378111 6.889421 6.569848 5.490928 10.808733 36 H 6.015582 4.873361 4.030051 2.576089 9.722160 37 H 10.048145 8.033605 8.075120 3.350471 7.719339 38 H 11.844356 9.955697 9.790415 4.092761 5.622748 39 H 13.940061 12.178825 11.881993 5.839399 3.485972 40 H 12.476397 11.273086 10.585695 4.861914 3.481069 41 H 10.060575 8.802207 8.148290 2.480578 5.634329 42 H 3.935487 3.308370 2.070019 4.965909 12.156976 43 H 4.157068 2.791141 2.085785 5.149838 12.498446 11 12 13 14 15 11 C 0.000000 12 C 2.093393 0.000000 13 C 3.480787 2.536836 0.000000 14 C 4.053493 3.611656 1.517953 0.000000 15 C 4.642647 4.110563 2.696487 1.579241 0.000000 16 C 5.018171 5.022585 3.891349 2.591251 1.476007 17 C 5.720930 5.705074 4.984118 3.827955 2.447950 18 C 6.284526 5.837123 5.305588 4.377870 2.812499 19 C 5.785900 4.936809 4.520544 3.908040 2.443364 20 C 4.862186 3.891660 3.187484 2.690683 1.467026 21 C 5.468356 4.783788 2.599799 1.467016 1.586159 22 C 6.604245 6.170124 3.888304 2.618921 2.679719 23 C 8.502664 8.402919 6.089959 4.791778 4.887136 24 C 8.789395 8.374068 6.050951 4.833966 4.713513 25 C 10.187198 9.645231 7.336460 6.189346 5.939376 26 C 11.277450 10.864314 8.501864 7.332907 7.179019 27 C 12.567410 12.057117 9.712532 8.584469 8.345362 28 C 12.870867 12.164352 9.906258 8.851800 8.465059 29 C 11.937173 11.097059 8.933836 7.939302 7.451747 30 C 10.573881 9.793639 7.604968 6.569685 6.122627 31 C 14.265801 13.500543 11.267920 10.246654 9.819034 32 H 1.080236 3.137877 4.462352 4.869091 5.408968 33 H 3.151638 1.079517 2.875265 4.060315 4.420510 34 H 5.107485 5.451998 4.160927 2.759632 2.217171 35 H 7.334876 6.883803 6.353368 5.389403 3.814184 36 H 5.940833 4.879535 2.758038 2.175409 2.210617 37 H 9.276884 9.327032 7.031409 5.732197 5.865013 38 H 11.214627 10.979265 8.588376 7.387787 7.377565 39 H 13.420889 12.993311 10.617726 9.475569 9.293961 40 H 12.358121 11.375492 9.327053 8.418990 7.831160 41 H 9.896020 8.987675 6.910031 5.949634 5.395507 42 H 4.147530 2.668114 1.085947 2.177525 2.916289 43 H 3.904459 3.177399 1.092765 2.119058 3.568087 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412627 1.445898 0.000000 19 C 2.785238 2.390078 1.354047 0.000000 20 C 2.439266 2.727298 2.345792 1.339345 0.000000 21 C 2.638952 3.741775 4.075886 3.660394 2.643314 22 C 3.098717 4.148540 4.668621 4.602395 3.856984 23 C 4.748580 5.609536 6.343433 6.642235 6.123110 24 C 4.810980 5.547990 5.977348 6.153521 5.720208 25 C 6.043863 6.595261 6.832825 7.031640 6.760722 26 C 7.157852 7.708928 8.056096 8.352249 8.087963 27 C 8.344929 8.784164 8.997033 9.294622 9.132782 28 C 8.575470 8.896852 8.882879 9.099927 9.045566 29 C 7.680832 7.961728 7.799058 7.912416 7.888715 30 C 6.374426 6.760866 6.698418 6.788922 6.658957 31 C 9.930523 10.175185 10.075804 10.296430 10.317145 32 H 5.542560 6.167324 6.857247 6.517904 5.702725 33 H 5.506934 6.104311 5.990763 4.909244 3.914011 34 H 1.082064 2.112461 3.396944 3.867224 3.429930 35 H 3.310280 2.179927 1.088810 2.161675 3.327157 36 H 3.476592 4.394040 4.393014 3.714728 2.706057 37 H 5.578906 6.385266 7.206240 7.610495 7.134418 38 H 7.259013 7.899568 8.426304 8.777224 8.433277 39 H 9.228269 9.677027 9.960926 10.309800 10.140139 40 H 8.139971 8.317386 7.968192 8.004923 8.077564 41 H 5.785987 6.133081 5.915983 5.880521 5.770400 42 H 4.309336 5.250644 5.278386 4.281602 2.974887 43 H 4.676815 5.872443 6.293899 5.559137 4.224065 21 22 23 24 25 21 C 0.000000 22 C 1.477487 0.000000 23 C 3.889451 2.423908 0.000000 24 C 3.612626 2.216996 1.367518 0.000000 25 C 4.865159 3.588876 2.539546 1.476045 0.000000 26 C 6.094661 4.721343 3.027381 2.508347 1.400659 27 C 7.280557 5.974139 4.408938 3.779653 2.421981 28 C 7.451733 6.309154 5.208694 4.269966 2.794049 29 C 6.492823 5.521932 4.951105 3.765718 2.422256 30 C 5.132973 4.136943 3.769048 2.486453 1.400028 31 C 8.829648 7.726855 6.619594 5.704941 4.229040 32 H 6.292756 7.316247 9.044319 9.450442 10.876221 33 H 5.000069 6.453573 8.790222 8.600547 9.776920 34 H 2.953035 3.062691 4.298055 4.663452 5.988649 35 H 4.927463 5.332047 6.761533 6.311324 6.978798 36 H 1.085122 2.130613 4.481226 3.914376 4.953338 37 H 4.931822 3.482777 1.080066 2.211777 2.943995 38 H 6.290322 4.841589 2.736331 2.738796 2.163251 39 H 8.221111 6.865102 5.069122 4.652799 3.404259 40 H 6.952959 6.157045 5.890321 4.632720 3.404664 41 H 4.484790 3.744901 4.037152 2.680065 2.148104 42 H 2.758568 4.153730 6.485680 6.218334 7.371918 43 H 3.084381 4.121335 6.097312 6.160507 7.451942 26 27 28 29 30 26 C 0.000000 27 C 1.385520 0.000000 28 C 2.407879 1.399894 0.000000 29 C 2.788889 2.426497 1.399222 0.000000 30 C 2.413335 2.788349 2.407502 1.386085 0.000000 31 C 3.719549 2.453669 1.434991 2.453612 3.719737 32 H 11.908646 13.224278 13.595633 12.711842 11.339335 33 H 11.049662 12.174212 12.166867 11.030575 9.782330 34 H 6.957948 8.217962 8.622716 7.873038 6.547983 35 H 8.154717 8.975563 8.770476 7.697251 6.729055 36 H 6.257199 7.327076 7.327330 6.256676 4.968655 37 H 2.921392 4.251906 5.282610 5.305247 4.305800 38 H 1.084210 2.130560 3.384135 3.872935 3.402398 39 H 2.146280 1.083870 2.158175 3.408665 3.872207 40 H 3.872876 3.408843 2.157592 1.083991 2.147218 41 H 3.393090 3.871615 3.391561 2.143918 1.083294 42 H 8.614469 9.736692 9.782116 8.714035 7.445758 43 H 8.521325 9.749353 10.031283 9.147782 7.829725 31 32 33 34 35 31 C 0.000000 32 H 15.003053 0.000000 33 H 13.455315 4.167803 0.000000 34 H 10.009244 5.500013 6.076581 0.000000 35 H 9.873304 7.869183 6.984894 4.191296 0.000000 36 H 8.645064 6.863160 4.861490 3.961895 5.181287 37 H 6.622088 9.740178 9.768330 5.002521 7.564731 38 H 4.582197 11.777165 11.258084 6.899560 8.593366 39 H 2.676502 14.040616 13.146967 9.020731 9.926116 40 H 2.676603 13.174050 11.215166 8.456089 7.789579 41 H 4.594776 10.706215 8.909716 6.115138 5.977883 42 H 11.090554 5.196296 2.574075 4.785717 6.273738 43 H 11.395711 4.809995 3.531915 4.754930 7.328526 36 37 38 39 40 36 H 0.000000 37 H 5.553145 0.000000 38 H 6.595873 2.276927 0.000000 39 H 8.316496 4.703888 2.452396 0.000000 40 H 6.586441 6.322989 4.956895 4.304437 0.000000 41 H 4.190241 4.779127 4.297101 4.955474 2.474007 42 H 2.491834 7.490815 8.828024 10.691636 8.992081 43 H 3.230497 6.972839 8.525408 10.600780 9.603887 41 42 43 41 H 0.000000 42 H 6.652434 0.000000 43 H 7.230290 1.775412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258583 0.0643798 0.0619976 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.3503395512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.3161840910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000172 0.000022 -0.000698 Rot= 1.000000 -0.000012 -0.000005 -0.000008 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3457 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1947 1824. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31463988 A.U. after 11 cycles NFock= 11 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 -0.000041406 -0.000010000 -0.000019326 2 9 0.000023159 -0.000042651 0.000030919 3 9 0.000005245 -0.000038631 -0.000004200 4 8 0.000216925 0.000138797 -0.000220848 5 1 -0.000047888 -0.000138684 0.000078297 6 7 0.000114135 0.000075233 -0.000125981 7 7 -0.000178006 0.000106997 -0.000090030 8 7 0.000300710 -0.000058624 0.000095367 9 7 -0.000023009 0.000017750 -0.000070731 10 7 -0.008259398 0.011871387 0.026522280 11 6 -0.000006857 -0.000198241 0.000232714 12 6 -0.000190697 -0.000058513 0.000130867 13 6 -0.000204729 -0.000179473 0.000182625 14 6 -0.000389517 0.000420793 0.000082980 15 6 0.000083227 0.000065030 -0.000114985 16 6 0.000112671 -0.000131123 -0.000034247 17 6 -0.000065550 0.000078848 -0.000081087 18 6 -0.000039716 -0.000241861 -0.000060386 19 6 -0.000046990 0.000057554 0.000063540 20 6 -0.000051222 0.000069144 0.000005236 21 6 0.000092884 -0.000138843 0.000126805 22 6 0.000067168 0.000013996 -0.000031976 23 6 0.000099327 0.000029048 -0.000095242 24 6 -0.000067020 -0.000020050 0.000149466 25 6 0.000004350 -0.000065479 -0.000051587 26 6 0.000020797 0.000034677 0.000059778 27 6 0.000116319 0.000296977 -0.000211977 28 6 0.000184753 -0.000328280 -0.000285619 29 6 -0.000050327 -0.000404051 0.000053632 30 6 -0.000050666 0.000099342 -0.000010041 31 6 0.008009024 -0.011484559 -0.026071216 32 1 0.000038563 0.000094058 -0.000104150 33 1 0.000006962 0.000044459 -0.000101881 34 1 -0.000032521 0.000007598 0.000013867 35 1 0.000073998 0.000108035 0.000029751 36 1 0.000075490 -0.000095857 0.000070784 37 1 -0.000013767 0.000015872 0.000043193 38 1 0.000028850 -0.000017651 -0.000095695 39 1 -0.000008163 0.000051956 0.000080146 40 1 -0.000028862 0.000016313 0.000084196 41 1 0.000021651 -0.000077319 -0.000065116 42 1 0.000025903 0.000049942 -0.000082858 43 1 0.000074198 -0.000033911 -0.000107261 ------------------------------------------------------------------- Cartesian Forces: Max 0.026522280 RMS 0.003725275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208611 RMS 0.001968027 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 57 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00334008 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29220 0.00000 0.00000 0.00000 0.00000 3.29220 R2 3.23929 0.00003 0.00000 0.00006 0.00006 3.23934 R3 2.53857 -0.00002 0.00000 -0.00003 -0.00003 2.53854 R4 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55207 R5 1.84847 -0.00005 0.00000 -0.00009 -0.00009 1.84838 R6 2.59835 -0.00003 0.00000 -0.00005 -0.00005 2.59829 R7 2.56045 0.00004 0.00000 0.00007 0.00007 2.56053 R8 2.50055 -0.00001 0.00000 -0.00002 -0.00002 2.50053 R9 2.55959 0.00007 0.00000 0.00012 0.00012 2.55971 R10 2.49639 -0.00004 0.00000 -0.00007 -0.00007 2.49632 R11 2.53259 -0.00001 0.00000 -0.00002 -0.00002 2.53257 R12 2.74552 -0.00004 0.00000 -0.00006 -0.00006 2.74546 R13 2.45983 0.00002 0.00000 0.00003 0.00003 2.45987 R14 2.60213 0.00004 0.00000 0.00006 0.00006 2.60219 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04135 0.00001 0.00000 0.00001 0.00001 2.04136 R17 2.03999 0.00001 0.00000 0.00002 0.00002 2.04001 R18 2.86852 -0.00006 0.00000 -0.00010 -0.00010 2.86842 R19 2.05214 0.00003 0.00000 0.00005 0.00005 2.05219 R20 2.06503 0.00003 0.00000 0.00005 0.00005 2.06508 R21 2.98433 -0.00015 0.00000 -0.00025 -0.00025 2.98408 R22 2.77226 -0.00001 0.00000 -0.00002 -0.00002 2.77223 R23 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R24 2.77228 -0.00001 0.00000 -0.00002 -0.00002 2.77225 R25 2.99741 0.00011 0.00000 0.00018 0.00018 2.99758 R26 2.54554 0.00002 0.00000 0.00003 0.00003 2.54558 R27 2.04480 0.00000 0.00000 0.00000 0.00000 2.04481 R28 2.73235 -0.00004 0.00000 -0.00007 -0.00007 2.73229 R29 2.55878 0.00001 0.00000 0.00001 0.00001 2.55879 R30 2.05755 0.00001 0.00000 0.00002 0.00002 2.05757 R31 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R32 2.79205 -0.00004 0.00000 -0.00007 -0.00007 2.79198 R33 2.05058 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58423 -0.00001 0.00000 -0.00001 -0.00001 2.58422 R35 2.04103 0.00001 0.00000 0.00002 0.00002 2.04105 R36 2.78932 0.00001 0.00000 0.00002 0.00002 2.78934 R37 2.64686 -0.00008 0.00000 -0.00014 -0.00014 2.64672 R38 2.64567 -0.00006 0.00000 -0.00009 -0.00009 2.64558 R39 2.61825 0.00009 0.00000 0.00015 0.00015 2.61840 R40 2.04886 0.00003 0.00000 0.00004 0.00004 2.04890 R41 2.64542 -0.00022 0.00000 -0.00036 -0.00036 2.64506 R42 2.04822 0.00003 0.00000 0.00005 0.00005 2.04827 R43 2.64415 -0.00021 0.00000 -0.00034 -0.00034 2.64380 R44 2.71174 0.00062 0.00000 0.00102 0.00102 2.71276 R45 2.61932 0.00008 0.00000 0.00014 0.00014 2.61946 R46 2.04845 0.00003 0.00000 0.00005 0.00005 2.04849 R47 2.04713 0.00001 0.00000 0.00002 0.00002 2.04715 A1 1.55437 -0.00002 0.00000 -0.00004 -0.00004 1.55433 A2 1.86502 0.00029 0.00000 0.00048 0.00048 1.86550 A3 1.79451 -0.00005 0.00000 -0.00007 -0.00007 1.79443 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91063 -0.00004 0.00000 -0.00007 -0.00007 1.91056 A6 2.09481 0.00003 0.00000 0.00006 0.00006 2.09486 A7 2.27748 0.00001 0.00000 0.00001 0.00001 2.27750 A8 1.94927 0.00005 0.00000 0.00009 0.00009 1.94936 A9 2.00011 0.00003 0.00000 0.00005 0.00005 2.00016 A10 2.16031 -0.00016 0.00000 -0.00027 -0.00027 2.16005 A11 2.12276 0.00013 0.00000 0.00022 0.00022 2.12298 A12 1.92579 0.00006 0.00000 0.00009 0.00009 1.92588 A13 2.21408 -0.00014 0.00000 -0.00023 -0.00023 2.21385 A14 2.14332 0.00008 0.00000 0.00014 0.00014 2.14345 A15 1.92346 0.00010 0.00000 0.00017 0.00017 1.92363 A16 1.89155 -0.00009 0.00000 -0.00014 -0.00014 1.89141 A17 1.90633 -0.00011 0.00000 -0.00018 -0.00018 1.90615 A18 1.96235 0.00003 0.00000 0.00005 0.00005 1.96240 A19 1.87449 0.00004 0.00000 0.00007 0.00007 1.87455 A20 1.90507 0.00002 0.00000 0.00004 0.00004 1.90511 A21 1.97684 -0.00012 0.00000 -0.00019 -0.00019 1.97665 A22 2.00294 0.00000 0.00000 0.00000 0.00000 2.00294 A23 2.00836 0.00005 0.00000 0.00008 0.00008 2.00844 A24 2.11271 0.00009 0.00000 0.00014 0.00014 2.11286 A25 2.11416 -0.00000 0.00000 -0.00000 -0.00000 2.11415 A26 2.02418 -0.00008 0.00000 -0.00014 -0.00014 2.02404 A27 2.16487 0.00005 0.00000 0.00009 0.00009 2.16496 A28 1.95401 0.00002 0.00000 0.00004 0.00004 1.95405 A29 2.07682 -0.00002 0.00000 -0.00003 -0.00003 2.07679 A30 2.09244 0.00001 0.00000 0.00002 0.00002 2.09245 A31 2.09762 0.00001 0.00000 0.00002 0.00002 2.09764 A32 2.08332 0.00002 0.00000 0.00004 0.00004 2.08335 A33 2.10214 -0.00004 0.00000 -0.00006 -0.00006 2.10208 A34 2.10726 -0.00004 0.00000 -0.00006 -0.00006 2.10720 A35 2.07495 0.00009 0.00000 0.00015 0.00015 2.07510 A36 2.08492 -0.00006 0.00000 -0.00009 -0.00009 2.08482 A37 2.04512 0.00006 0.00000 0.00009 0.00009 2.04521 A38 2.05869 0.00011 0.00000 0.00018 0.00018 2.05887 A39 2.16628 -0.00017 0.00000 -0.00027 -0.00027 2.16600 A40 2.11422 -0.00001 0.00000 -0.00001 -0.00001 2.11421 A41 2.05811 -0.00003 0.00000 -0.00005 -0.00005 2.05806 A42 2.10924 0.00006 0.00000 0.00011 0.00011 2.10935 A43 2.11187 -0.00003 0.00000 -0.00006 -0.00006 2.11181 A44 2.19217 0.00005 0.00000 0.00009 0.00009 2.19226 A45 2.02706 0.00005 0.00000 0.00008 0.00008 2.02715 A46 2.12886 0.00001 0.00000 0.00002 0.00002 2.12888 A47 1.92484 0.00011 0.00000 0.00018 0.00018 1.92502 A48 1.94734 -0.00010 0.00000 -0.00017 -0.00017 1.94717 A49 1.99231 -0.00001 0.00000 -0.00002 -0.00002 1.99229 A50 2.19498 0.00011 0.00000 0.00019 0.00019 2.19517 A51 2.09578 -0.00010 0.00000 -0.00017 -0.00017 2.09562 A52 1.93152 0.00007 0.00000 0.00011 0.00011 1.93163 A53 2.10176 0.00001 0.00000 0.00002 0.00002 2.10178 A54 2.24986 -0.00008 0.00000 -0.00013 -0.00013 2.24972 A55 1.99727 -0.00008 0.00000 -0.00014 -0.00014 1.99713 A56 2.07830 0.00001 0.00000 0.00002 0.00002 2.07831 A57 2.20758 0.00007 0.00000 0.00012 0.00012 2.20770 A58 2.11796 0.00008 0.00000 0.00014 0.00014 2.11810 A59 2.08802 0.00002 0.00000 0.00004 0.00004 2.08806 A60 2.07720 -0.00011 0.00000 -0.00018 -0.00018 2.07702 A61 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A62 2.10342 -0.00010 0.00000 -0.00017 -0.00017 2.10326 A63 2.07221 0.00010 0.00000 0.00016 0.00016 2.07237 A64 2.08814 0.00015 0.00000 0.00024 0.00024 2.08838 A65 2.09838 0.00002 0.00000 0.00003 0.00003 2.09841 A66 2.09666 -0.00017 0.00000 -0.00028 -0.00028 2.09638 A67 2.09782 -0.00019 0.00000 -0.00031 -0.00031 2.09751 A68 2.09231 0.00012 0.00000 0.00020 0.00020 2.09251 A69 2.09305 0.00007 0.00000 0.00011 0.00011 2.09316 A70 2.08773 0.00017 0.00000 0.00029 0.00029 2.08802 A71 2.09653 -0.00017 0.00000 -0.00029 -0.00029 2.09624 A72 2.09892 0.00000 0.00000 0.00000 0.00000 2.09893 A73 2.10797 -0.00003 0.00000 -0.00005 -0.00005 2.10792 A74 2.08078 -0.00009 0.00000 -0.00015 -0.00015 2.08063 A75 2.09443 0.00012 0.00000 0.00020 0.00020 2.09463 A76 3.14535 -0.00032 0.00000 -0.00053 -0.00053 3.14482 A77 3.13774 0.00025 0.00000 0.00041 0.00041 3.13815 D1 0.00718 -0.00003 0.00000 -0.00005 -0.00005 0.00713 D2 3.13304 -0.00003 0.00000 -0.00004 -0.00004 3.13300 D3 -0.00803 0.00003 0.00000 0.00004 0.00004 -0.00799 D4 3.12367 0.00001 0.00000 0.00001 0.00001 3.12368 D5 -0.84734 -0.00002 0.00000 -0.00003 -0.00003 -0.84736 D6 1.67888 -0.00003 0.00000 -0.00004 -0.00004 1.67884 D7 2.89938 0.00008 0.00000 0.00014 0.00014 2.89952 D8 -0.00804 0.00001 0.00000 0.00001 0.00001 -0.00803 D9 3.13528 -0.00004 0.00000 -0.00006 -0.00006 3.13522 D10 0.00613 0.00005 0.00000 0.00007 0.00007 0.00621 D11 -3.13309 -0.00000 0.00000 -0.00001 -0.00001 -3.13310 D12 -0.00223 0.00008 0.00000 0.00013 0.00013 -0.00210 D13 3.11702 0.00004 0.00000 0.00007 0.00007 3.11709 D14 0.00648 -0.00005 0.00000 -0.00009 -0.00009 0.00639 D15 -3.13680 -0.00001 0.00000 -0.00002 -0.00002 -3.13682 D16 -0.00264 -0.00008 0.00000 -0.00014 -0.00014 -0.00277 D17 3.13670 -0.00004 0.00000 -0.00006 -0.00006 3.13664 D18 -3.11879 -0.00004 0.00000 -0.00007 -0.00007 -3.11886 D19 0.02055 0.00001 0.00000 0.00001 0.00001 0.02056 D20 -0.84416 0.00004 0.00000 0.00007 0.00007 -0.84410 D21 -2.99827 -0.00000 0.00000 -0.00000 -0.00000 -2.99827 D22 1.21120 0.00008 0.00000 0.00014 0.00014 1.21134 D23 2.26972 -0.00000 0.00000 -0.00000 -0.00000 2.26972 D24 0.11562 -0.00005 0.00000 -0.00008 -0.00008 0.11554 D25 -1.95810 0.00004 0.00000 0.00007 0.00007 -1.95804 D26 -0.00418 0.00003 0.00000 0.00005 0.00005 -0.00413 D27 -3.13102 0.00002 0.00000 0.00003 0.00003 -3.13099 D28 -0.00228 -0.00001 0.00000 -0.00001 -0.00001 -0.00229 D29 -3.13498 -0.00001 0.00000 -0.00001 -0.00001 -3.13499 D30 1.17777 0.00001 0.00000 0.00001 0.00001 1.17778 D31 -1.30541 0.00006 0.00000 0.00009 0.00009 -1.30532 D32 -2.60978 -0.00009 0.00000 -0.00014 -0.00014 -2.60993 D33 -2.99311 -0.00002 0.00000 -0.00002 -0.00002 -2.99314 D34 0.80689 0.00004 0.00000 0.00006 0.00006 0.80695 D35 -0.49748 -0.00011 0.00000 -0.00018 -0.00018 -0.49766 D36 -0.89714 0.00006 0.00000 0.00010 0.00010 -0.89705 D37 2.90286 0.00011 0.00000 0.00018 0.00018 2.90303 D38 1.59849 -0.00004 0.00000 -0.00006 -0.00006 1.59843 D39 -0.03293 0.00006 0.00000 0.00010 0.00010 -0.03283 D40 -2.58469 0.00007 0.00000 0.00011 0.00011 -2.58458 D41 2.44117 -0.00003 0.00000 -0.00005 -0.00005 2.44112 D42 -0.11059 -0.00002 0.00000 -0.00004 -0.00004 -0.11063 D43 0.08424 -0.00006 0.00000 -0.00010 -0.00010 0.08414 D44 2.68095 -0.00008 0.00000 -0.00014 -0.00014 2.68081 D45 -2.40061 0.00009 0.00000 0.00015 0.00015 -2.40046 D46 0.19610 0.00007 0.00000 0.00011 0.00011 0.19621 D47 -2.87322 -0.00001 0.00000 -0.00002 -0.00002 -2.87324 D48 0.28402 -0.00000 0.00000 -0.00000 -0.00000 0.28402 D49 -0.25173 -0.00001 0.00000 -0.00001 -0.00001 -0.25174 D50 2.90552 0.00001 0.00000 0.00001 0.00001 2.90553 D51 2.31204 0.00002 0.00000 0.00003 0.00003 2.31208 D52 -0.81390 0.00003 0.00000 0.00005 0.00005 -0.81384 D53 0.01648 -0.00002 0.00000 -0.00003 -0.00003 0.01644 D54 3.06327 -0.00003 0.00000 -0.00005 -0.00005 3.06321 D55 -2.55571 0.00002 0.00000 0.00003 0.00003 -2.55568 D56 0.49108 0.00001 0.00000 0.00001 0.00001 0.49109 D57 1.16948 0.00000 0.00000 0.00001 0.00001 1.16949 D58 -2.06691 -0.00001 0.00000 -0.00001 -0.00001 -2.06692 D59 -0.23592 -0.00012 0.00000 -0.00020 -0.00020 -0.23611 D60 -2.57218 -0.00010 0.00000 -0.00016 -0.00016 -2.57234 D61 2.28167 -0.00009 0.00000 -0.00015 -0.00015 2.28153 D62 -0.05459 -0.00007 0.00000 -0.00011 -0.00011 -0.05470 D63 3.12813 0.00002 0.00000 0.00003 0.00003 3.12816 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02929 0.00001 0.00000 0.00001 0.00001 -0.02928 D66 2.91862 -0.00001 0.00000 -0.00002 -0.00002 2.91860 D67 -2.85020 -0.00003 0.00000 -0.00005 -0.00005 -2.85024 D68 0.45738 -0.00000 0.00000 -0.00000 -0.00000 0.45738 D69 0.48149 0.00000 0.00000 0.00000 0.00000 0.48149 D70 -2.49412 0.00003 0.00000 0.00005 0.00005 -2.49407 D71 -0.24889 0.00000 0.00000 0.00000 0.00000 -0.24889 D72 2.71549 0.00000 0.00000 0.00000 0.00000 2.71549 D73 2.79770 -0.00003 0.00000 -0.00005 -0.00005 2.79765 D74 -0.24631 -0.00001 0.00000 -0.00002 -0.00002 -0.24634 D75 -0.05658 0.00004 0.00000 0.00007 0.00007 -0.05651 D76 3.06843 0.00005 0.00000 0.00008 0.00008 3.06850 D77 1.28179 -0.00004 0.00000 -0.00007 -0.00007 1.28172 D78 -1.87639 -0.00003 0.00000 -0.00006 -0.00006 -1.87645 D79 -2.67417 0.00003 0.00000 0.00004 0.00004 -2.67413 D80 0.45083 0.00003 0.00000 0.00005 0.00005 0.45089 D81 0.00764 -0.00002 0.00000 -0.00003 -0.00003 0.00761 D82 3.13956 -0.00002 0.00000 -0.00003 -0.00003 3.13954 D83 -3.12299 0.00000 0.00000 0.00001 0.00001 -3.12298 D84 0.00893 0.00000 0.00000 0.00001 0.00001 0.00894 D85 -2.96054 0.00002 0.00000 0.00003 0.00003 -2.96052 D86 0.18179 0.00001 0.00000 0.00002 0.00002 0.18181 D87 0.19113 0.00002 0.00000 0.00002 0.00002 0.19115 D88 -2.94973 0.00001 0.00000 0.00002 0.00002 -2.94971 D89 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D90 0.02139 -0.00001 0.00000 -0.00001 -0.00001 0.02138 D91 0.00855 0.00000 0.00000 0.00001 0.00001 0.00855 D92 -3.12093 -0.00000 0.00000 -0.00001 -0.00001 -3.12094 D93 3.13386 0.00001 0.00000 0.00002 0.00002 3.13387 D94 -0.00595 -0.00000 0.00000 -0.00001 -0.00001 -0.00595 D95 -0.00702 0.00001 0.00000 0.00001 0.00001 -0.00700 D96 3.13637 -0.00001 0.00000 -0.00001 -0.00001 3.13636 D97 -0.00433 -0.00001 0.00000 -0.00001 -0.00001 -0.00434 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12537 -0.00000 0.00000 -0.00000 -0.00000 3.12536 D100 -0.01061 0.00000 0.00000 0.00001 0.00001 -0.01060 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.14003 -0.00000 0.00000 -0.00001 -0.00001 -3.14004 D103 3.13445 -0.00001 0.00000 -0.00001 -0.00001 3.13444 D104 -0.00405 -0.00001 0.00000 -0.00002 -0.00002 -0.00407 D105 0.00304 0.00001 0.00000 0.00002 0.00002 0.00306 D106 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D107 3.14154 0.00002 0.00000 0.00003 0.00003 3.14157 D108 -0.00157 0.00001 0.00000 0.00001 0.00001 -0.00156 D109 0.00129 -0.00002 0.00000 -0.00003 -0.00003 0.00127 D110 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D111 -3.13878 -0.00001 0.00000 -0.00001 -0.00001 -3.13879 D112 0.00101 0.00001 0.00000 0.00002 0.00002 0.00102 Item Value Threshold Converged? Maximum Force 0.030209 0.000002 NO RMS Force 0.001968 0.000001 NO Maximum Displacement 0.044613 0.000006 NO RMS Displacement 0.003340 0.000004 NO Predicted change in Energy=-4.955312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725292 5.242739 7.312752 2 9 0 -1.079847 8.010343 3.877834 3 9 0 3.942035 9.709613 4.071411 4 8 0 3.116485 5.632380 4.852309 5 1 0 3.285980 5.417855 3.913174 6 7 0 5.201142 7.489964 0.928361 7 7 0 4.352846 6.048843 2.436606 8 7 0 4.957033 7.086644 3.063269 9 7 0 2.067154 7.505265 8.474336 10 7 0 -0.540040 9.418309 15.388036 11 6 0 4.522550 6.340135 1.159352 12 6 0 5.452745 7.932648 2.149691 13 6 0 4.961890 7.156447 4.514419 14 6 0 3.564280 6.916355 5.055777 15 6 0 2.448969 8.029626 4.954362 16 6 0 1.092653 7.556663 4.614785 17 6 0 0.153494 8.430805 4.204381 18 6 0 0.394009 9.849777 4.342922 19 6 0 1.683304 10.263169 4.326017 20 6 0 2.691398 9.393373 4.471090 21 6 0 3.117969 7.539575 6.306577 22 6 0 2.337226 6.872918 7.369061 23 6 0 1.065151 5.466614 8.878806 24 6 0 1.345486 6.720843 9.346147 25 6 0 0.943132 7.281739 10.650850 26 6 0 0.400701 6.471637 11.656406 27 6 0 0.017106 7.013350 12.872664 28 6 0 0.178029 8.384802 13.101552 29 6 0 0.725034 9.204179 12.108213 30 6 0 1.103343 8.650949 10.894850 31 6 0 -0.215896 8.951075 14.360484 32 1 0 4.144137 5.698810 0.376772 33 1 0 5.975845 8.839014 2.414738 34 1 0 0.857322 6.505063 4.712868 35 1 0 -0.447845 10.486671 4.609714 36 1 0 3.761078 8.314511 6.710779 37 1 0 0.507291 4.674136 9.355609 38 1 0 0.283569 5.405068 11.500615 39 1 0 -0.400651 6.378390 13.645409 40 1 0 0.850442 10.265925 12.287262 41 1 0 1.527105 9.279803 10.121213 42 1 0 5.360251 8.122741 4.809244 43 1 0 5.605801 6.367230 4.910283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227532 0.000000 3 F 5.947537 5.305119 0.000000 4 O 2.853247 4.920723 4.232630 0.000000 5 H 3.744802 5.077666 4.344494 0.978122 0.000000 6 N 7.608679 6.958520 4.048574 4.815992 4.107383 7 N 5.597378 5.953048 4.030209 2.745478 1.927850 8 N 5.648206 6.161221 2.987730 2.950112 2.509903 9 N 2.566159 5.593438 5.268784 4.210448 5.162075 10 N 9.368955 11.608553 12.175379 11.777308 12.740271 11 C 6.847865 6.447215 4.491154 4.014457 3.156460 12 C 6.912794 6.757757 3.022061 4.248940 3.758847 13 C 4.687058 6.134897 2.784782 2.417120 2.488548 14 C 3.358094 4.914496 2.985627 1.374958 1.904861 15 C 3.721887 3.689421 2.414789 2.490538 2.933600 16 C 3.610194 2.338521 3.612399 2.802709 3.142840 17 C 4.721893 1.343337 4.000759 4.126780 4.356046 18 C 5.640656 2.402515 3.561159 5.045571 5.309436 19 C 5.841837 3.593202 2.339470 4.875982 5.120165 20 C 5.122124 4.060420 1.350498 3.804089 4.058269 21 C 2.868343 4.872585 3.222440 2.398394 3.202858 22 C 1.742159 5.015854 4.636458 2.912082 3.867880 23 C 1.714185 6.006770 7.027841 4.521961 5.439849 24 C 2.542389 6.119436 6.595276 4.951341 5.914431 25 C 3.989009 7.106128 7.627385 6.408348 7.372874 26 C 4.704473 8.066339 8.975394 7.373980 8.330242 27 C 6.079933 9.116154 10.006846 8.708578 9.669726 28 C 6.765855 9.316622 9.872503 9.179344 10.143393 29 C 6.299998 8.510111 8.671491 8.433560 9.383675 30 C 4.983387 7.376667 7.465807 7.048178 7.997538 31 C 8.196981 10.560177 11.123345 10.607728 11.571217 32 H 7.359798 6.700047 5.456898 4.592484 3.649864 33 H 7.415587 7.253285 2.763854 4.939655 4.602718 34 H 3.017653 2.591480 4.494003 2.425869 2.778473 35 H 6.287110 2.658434 4.490506 6.027225 6.333997 36 H 3.733977 5.617175 2.990872 3.326145 4.054988 37 H 2.445425 6.607216 8.066985 5.292054 6.155837 38 H 4.432055 8.170260 9.333089 7.230287 8.159895 39 H 6.775831 9.926233 11.028028 9.499757 10.451329 40 H 7.123447 8.918079 8.795888 9.048935 9.978024 41 H 4.921851 6.883858 6.528149 6.602361 7.519842 42 H 5.270188 6.508074 2.252531 3.352348 3.524479 43 H 4.700498 6.961584 3.826662 2.596162 2.697611 6 7 8 9 10 6 N 0.000000 7 N 2.251941 0.000000 8 N 2.186342 1.354540 0.000000 9 N 8.170915 6.618137 6.148682 0.000000 10 N 15.676795 14.248971 13.695048 7.632591 0.000000 11 C 1.354973 1.320994 2.090682 7.803556 15.412995 12 C 1.323224 2.200186 1.340179 7.186517 14.607342 13 C 3.609472 2.432083 1.452836 4.917531 12.394466 14 C 4.477043 2.869577 2.436975 3.778193 11.395647 15 C 4.906565 3.726573 3.279608 3.579239 10.941854 16 C 5.520313 4.200815 4.190650 3.981008 11.054155 17 C 6.090668 5.141336 5.116921 4.769825 11.248568 18 C 6.351100 5.809779 5.485763 5.036341 11.092933 19 C 5.622270 5.334499 4.733091 4.996191 11.314827 20 C 4.740540 4.252696 3.526480 4.469967 11.385188 21 C 5.767780 4.327110 3.755842 2.409267 9.969130 22 C 7.075689 5.391747 5.044691 1.301705 8.891661 23 C 9.187488 7.256023 7.182737 2.307315 7.782198 24 C 9.290681 7.565551 7.256145 1.377018 6.880112 25 C 10.616063 8.978863 8.586084 2.459797 5.404226 26 C 11.797126 10.040066 9.745789 3.737783 4.846950 27 C 13.029496 11.341967 10.983281 4.877496 3.524392 28 C 13.199204 11.688750 11.193355 5.074791 2.609936 29 C 12.164012 10.800795 10.208074 4.229972 3.521860 30 C 10.838393 9.427202 8.867448 2.846123 4.845437 31 C 14.556823 13.094855 12.564329 6.476838 1.174410 32 H 2.151683 2.099761 3.131157 8.552641 16.159029 33 H 2.151609 3.227950 2.128232 7.333177 14.529240 34 H 5.844767 4.196212 4.457246 4.075873 11.153423 35 H 7.378595 6.889365 6.569960 5.490838 10.831534 36 H 6.015814 4.873602 4.030172 2.575732 9.747450 37 H 10.048862 8.034346 8.075514 3.350389 7.745596 38 H 11.844909 9.956391 9.790697 4.092721 5.647697 39 H 13.940552 12.179557 11.882259 5.839512 3.506748 40 H 12.476345 11.273245 10.585554 4.862102 3.502384 41 H 10.060348 8.802108 8.147940 2.480492 5.659655 42 H 3.935350 3.308373 2.069906 4.965749 12.182067 43 H 4.156920 2.791119 2.085645 5.149720 12.524525 11 12 13 14 15 11 C 0.000000 12 C 2.093354 0.000000 13 C 3.480784 2.536803 0.000000 14 C 4.053694 3.611716 1.517902 0.000000 15 C 4.642867 4.110749 2.696435 1.579106 0.000000 16 C 5.018381 5.022794 3.891174 2.591024 1.476008 17 C 5.721167 5.705434 4.984052 3.827779 2.447983 18 C 6.284708 5.837504 5.305560 4.377642 2.812413 19 C 5.786129 4.937248 4.520658 3.907914 2.443313 20 C 4.862406 3.891999 3.187608 2.690614 1.467014 21 C 5.468586 4.783868 2.599742 1.467003 1.586252 22 C 6.604542 6.170195 3.888216 2.618936 2.679782 23 C 8.503329 8.403172 6.089990 4.791966 4.887253 24 C 8.789897 8.374189 6.050928 4.834102 4.713636 25 C 10.187609 9.645206 7.336341 6.189407 5.939432 26 C 11.278079 10.864407 8.501846 7.333097 7.179145 27 C 12.567971 12.057091 9.712447 8.584612 8.345434 28 C 12.871350 12.164306 9.906212 8.851978 8.465224 29 C 11.937397 11.096856 8.933637 7.939289 7.451786 30 C 10.574061 9.793420 7.604724 6.569612 6.122594 31 C 14.266736 13.500895 11.268325 10.247311 9.819659 32 H 1.080243 3.137790 4.462459 4.869470 5.409309 33 H 3.151581 1.079529 2.875378 4.060463 4.420821 34 H 5.107697 5.452137 4.160668 2.759415 2.217195 35 H 7.335093 6.884164 6.353322 5.389182 3.814104 36 H 5.941072 4.879660 2.758089 2.175454 2.210834 37 H 9.277741 9.327415 7.031532 5.732476 5.865186 38 H 11.215392 10.979473 8.588419 7.388029 7.377715 39 H 13.421661 12.993441 10.617777 9.475856 9.294149 40 H 12.358259 11.375224 9.326840 8.418961 7.831203 41 H 9.895923 8.987249 6.909597 5.949337 5.395287 42 H 4.147426 2.667942 1.085973 2.177535 2.916383 43 H 3.904312 3.177236 1.092791 2.119083 3.568065 16 17 18 19 20 16 C 0.000000 17 C 1.347062 0.000000 18 C 2.412547 1.445864 0.000000 19 C 2.785217 2.390119 1.354053 0.000000 20 C 2.439290 2.727384 2.345789 1.339345 0.000000 21 C 2.639007 3.741875 4.075897 3.660444 2.643396 22 C 3.098791 4.148601 4.668543 4.602340 3.856989 23 C 4.748782 5.609616 6.343247 6.642058 6.123077 24 C 4.811269 5.548204 5.977273 6.153365 5.720146 25 C 6.044172 6.595516 6.832738 7.031379 6.760537 26 C 7.158247 7.709223 8.055987 8.351969 8.087805 27 C 8.345331 8.784469 8.996881 9.294230 9.132512 28 C 8.575987 8.897323 8.882927 9.099677 9.045391 29 C 7.681206 7.962118 7.799110 7.912163 7.888474 30 C 6.374700 6.761143 6.698366 6.788607 6.658664 31 C 9.931532 10.176127 10.076269 10.296557 10.317369 32 H 5.542917 6.167627 6.857429 6.518099 5.702954 33 H 5.507286 6.104853 5.991363 4.909900 3.914524 34 H 1.082065 2.112443 3.396856 3.867204 3.429960 35 H 3.310303 2.180020 1.088821 2.161535 3.327065 36 H 3.476782 4.394339 4.393283 3.715037 2.706356 37 H 5.579160 6.385365 7.206048 7.610328 7.134427 38 H 7.259382 7.899812 8.426162 8.776973 8.433174 39 H 9.228784 9.677421 9.960837 10.309483 10.139971 40 H 8.140372 8.317833 7.968315 8.004691 8.077314 41 H 5.786079 6.133229 5.915862 5.880111 5.769953 42 H 4.309368 5.250817 5.278605 4.281925 2.975169 43 H 4.676598 5.872332 6.293870 5.559289 4.224237 21 22 23 24 25 21 C 0.000000 22 C 1.477451 0.000000 23 C 3.889420 2.423880 0.000000 24 C 3.612618 2.217103 1.367511 0.000000 25 C 4.865090 3.588979 2.539627 1.476056 0.000000 26 C 6.094646 4.721492 3.027644 2.508390 1.400586 27 C 7.280505 5.974305 4.409273 3.779745 2.421986 28 C 7.451801 6.309467 5.209068 4.270220 2.794293 29 C 6.492767 5.522093 4.951176 3.765757 2.422241 30 C 5.132848 4.137035 3.769069 2.486448 1.399979 31 C 8.830199 7.727688 6.620525 5.705736 4.229825 32 H 6.293173 7.316800 9.045366 9.451280 10.876983 33 H 5.000241 6.453712 8.790459 8.600658 9.776853 34 H 2.953075 3.062809 4.298442 4.663919 5.989175 35 H 4.927449 5.331963 6.761307 6.311204 6.978662 36 H 1.085124 2.130465 4.480947 3.914082 4.952938 37 H 4.931833 3.482769 1.080079 2.211712 2.944011 38 H 6.290307 4.841676 2.736520 2.738733 2.163104 39 H 8.221161 6.865353 5.069558 4.652947 3.404288 40 H 6.952931 6.157249 5.890420 4.632799 3.404673 41 H 4.484494 3.744827 4.037002 2.679923 2.147976 42 H 2.758608 4.153721 6.485694 6.218291 7.371742 43 H 3.084369 4.121272 6.097359 6.160537 7.451906 26 27 28 29 30 26 C 0.000000 27 C 1.385597 0.000000 28 C 2.407951 1.399703 0.000000 29 C 2.788567 2.425960 1.399040 0.000000 30 C 2.413104 2.788080 2.407607 1.386157 0.000000 31 C 3.720194 2.454115 1.435532 2.454004 3.720361 32 H 11.909690 13.225267 13.596491 12.712379 11.339820 33 H 11.049667 12.174064 12.166716 11.030314 9.782073 34 H 6.958617 8.218673 8.623507 7.873618 6.548455 35 H 8.154532 8.975326 8.770455 7.697267 6.728967 36 H 6.256801 7.326608 7.327016 6.256307 4.968220 37 H 2.921651 4.252279 5.282949 5.305237 4.305762 38 H 1.084233 2.130749 3.384221 3.872637 3.402165 39 H 2.146390 1.083896 2.157856 3.408111 3.871963 40 H 3.872578 3.408282 2.157273 1.084015 2.147304 41 H 3.392845 3.871355 3.391674 2.144110 1.083303 42 H 8.614343 9.736462 9.781946 8.713765 7.445460 43 H 8.521393 9.749384 10.031360 9.147697 7.829594 31 32 33 34 35 31 C 0.000000 32 H 15.004376 0.000000 33 H 13.455522 4.167654 0.000000 34 H 10.010558 5.500448 6.076842 0.000000 35 H 9.873671 7.869416 6.985449 4.191336 0.000000 36 H 8.645203 6.863546 4.861714 3.962014 5.181485 37 H 6.622989 9.741464 9.768674 5.002985 7.564480 38 H 4.582847 11.778376 11.258204 6.900195 8.593146 39 H 2.676598 14.041853 13.146952 9.021576 9.925925 40 H 2.676594 13.174472 11.214837 8.456688 7.789674 41 H 4.595382 10.706376 8.909284 6.115390 5.977757 42 H 11.090795 5.196266 2.574037 4.785660 6.273911 43 H 11.396258 4.809986 3.531911 4.754579 7.328490 36 37 38 39 40 36 H 0.000000 37 H 5.552891 0.000000 38 H 6.595488 2.277139 0.000000 39 H 8.316108 4.704384 2.452683 0.000000 40 H 6.586120 6.323009 4.956620 4.303803 0.000000 41 H 4.189688 4.778948 4.296825 4.955240 2.474283 42 H 2.491980 7.490897 8.827960 10.691518 8.991794 43 H 3.230586 6.972969 8.525513 10.600944 9.603805 41 42 43 41 H 0.000000 42 H 6.651978 0.000000 43 H 7.229981 1.775478 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257468 0.0643214 0.0619462 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4586122315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.4244676658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000014 -0.000309 0.000869 Rot= 1.000000 0.000016 -0.000001 -0.000007 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2243 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3233 3107. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31451843 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000058164 -0.000002279 0.000025249 2 9 0.000019821 -0.000027399 0.000027017 3 9 -0.000003765 -0.000036197 -0.000001755 4 8 0.000160604 0.000074088 -0.000128862 5 1 -0.000025481 -0.000094797 0.000050451 6 7 0.000091161 0.000045928 -0.000094563 7 7 -0.000157266 0.000107590 -0.000052984 8 7 0.000243428 -0.000078947 0.000038997 9 7 -0.000027632 0.000037584 -0.000050877 10 7 0.009265861 -0.013383556 -0.029068861 11 6 0.000002787 -0.000164890 0.000172944 12 6 -0.000154052 -0.000018228 0.000116154 13 6 -0.000133640 -0.000147112 0.000186726 14 6 -0.000345826 0.000382433 0.000020295 15 6 0.000076254 0.000058348 -0.000084436 16 6 0.000086093 -0.000115802 -0.000031652 17 6 -0.000035958 0.000042111 -0.000067633 18 6 -0.000047780 -0.000174457 -0.000053316 19 6 -0.000034146 0.000035954 0.000050218 20 6 -0.000043852 0.000072164 0.000003614 21 6 0.000078755 -0.000142339 0.000104089 22 6 0.000042424 0.000055267 0.000034448 23 6 0.000070496 -0.000027051 -0.000082240 24 6 -0.000028666 0.000019471 0.000113131 25 6 0.000033072 -0.000096670 -0.000157319 26 6 -0.000064533 0.000012471 0.000257817 27 6 0.000000611 -0.000383786 -0.000233253 28 6 -0.000226459 0.000287905 0.000987451 29 6 0.000209897 0.000076139 -0.000385426 30 6 -0.000075041 0.000239197 0.000139338 31 6 -0.009136789 0.013200934 0.028349001 32 1 0.000030589 0.000078197 -0.000081744 33 1 0.000001458 0.000034154 -0.000082327 34 1 -0.000028773 0.000008994 0.000011649 35 1 0.000064438 0.000084433 0.000027091 36 1 0.000073708 -0.000087395 0.000049627 37 1 -0.000009305 0.000010751 0.000032180 38 1 0.000014132 0.000009244 -0.000046569 39 1 0.000005037 0.000047636 0.000042815 40 1 -0.000023455 -0.000008053 0.000056120 41 1 0.000011701 -0.000051432 -0.000026331 42 1 0.000021224 0.000035011 -0.000074615 43 1 0.000057031 -0.000015613 -0.000091657 ------------------------------------------------------------------- Cartesian Forces: Max 0.029068861 RMS 0.004105172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033315448 RMS 0.002169892 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 57 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329723 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29220 0.00002 0.00000 0.00004 0.00004 3.29224 R2 3.23934 -0.00004 0.00000 -0.00006 -0.00006 3.23929 R3 2.53854 -0.00002 0.00000 -0.00003 -0.00003 2.53851 R4 2.55207 -0.00001 0.00000 -0.00002 -0.00002 2.55206 R5 1.84838 -0.00003 0.00000 -0.00005 -0.00005 1.84833 R6 2.59829 -0.00001 0.00000 -0.00002 -0.00002 2.59828 R7 2.56053 0.00003 0.00000 0.00005 0.00005 2.56058 R8 2.50053 -0.00000 0.00000 -0.00001 -0.00001 2.50052 R9 2.55971 0.00004 0.00000 0.00006 0.00006 2.55977 R10 2.49632 -0.00003 0.00000 -0.00004 -0.00004 2.49627 R11 2.53257 -0.00001 0.00000 -0.00002 -0.00002 2.53256 R12 2.74546 -0.00002 0.00000 -0.00003 -0.00003 2.74544 R13 2.45987 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60219 0.00000 0.00000 0.00000 0.00000 2.60219 R15 2.21931 -0.03332 0.00000 -0.05000 -0.05000 2.16931 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04001 0.00001 0.00000 0.00001 0.00001 2.04003 R18 2.86842 -0.00004 0.00000 -0.00005 -0.00005 2.86837 R19 2.05219 0.00002 0.00000 0.00003 0.00003 2.05222 R20 2.06508 0.00001 0.00000 0.00002 0.00002 2.06510 R21 2.98408 -0.00013 0.00000 -0.00019 -0.00019 2.98389 R22 2.77223 -0.00003 0.00000 -0.00004 -0.00004 2.77219 R23 2.78925 0.00000 0.00000 0.00001 0.00001 2.78926 R24 2.77225 -0.00001 0.00000 -0.00001 -0.00001 2.77224 R25 2.99758 0.00009 0.00000 0.00013 0.00013 2.99771 R26 2.54558 0.00001 0.00000 0.00002 0.00002 2.54559 R27 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04480 R28 2.73229 -0.00002 0.00000 -0.00003 -0.00003 2.73225 R29 2.55879 0.00000 0.00000 0.00000 0.00000 2.55879 R30 2.05757 0.00001 0.00000 0.00001 0.00001 2.05758 R31 2.53100 -0.00001 0.00000 -0.00001 -0.00001 2.53099 R32 2.79198 -0.00004 0.00000 -0.00006 -0.00006 2.79192 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58422 0.00000 0.00000 0.00001 0.00001 2.58423 R35 2.04105 0.00001 0.00000 0.00002 0.00002 2.04107 R36 2.78934 -0.00009 0.00000 -0.00014 -0.00014 2.78920 R37 2.64672 0.00011 0.00000 0.00016 0.00016 2.64688 R38 2.64558 0.00012 0.00000 0.00018 0.00018 2.64575 R39 2.61840 -0.00015 0.00000 -0.00023 -0.00023 2.61817 R40 2.04890 -0.00001 0.00000 -0.00001 -0.00001 2.04890 R41 2.64506 0.00025 0.00000 0.00038 0.00038 2.64544 R42 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R43 2.64380 0.00027 0.00000 0.00041 0.00041 2.64421 R44 2.71276 -0.00074 0.00000 -0.00111 -0.00111 2.71166 R45 2.61946 -0.00016 0.00000 -0.00023 -0.00023 2.61922 R46 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55433 -0.00001 0.00000 -0.00001 -0.00001 1.55431 A2 1.86550 0.00019 0.00000 0.00029 0.00029 1.86579 A3 1.79443 -0.00003 0.00000 -0.00004 -0.00004 1.79439 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91056 -0.00002 0.00000 -0.00003 -0.00003 1.91053 A6 2.09486 0.00002 0.00000 0.00003 0.00003 2.09489 A7 2.27750 -0.00000 0.00000 -0.00000 -0.00000 2.27750 A8 1.94936 -0.00001 0.00000 -0.00001 -0.00001 1.94935 A9 2.00016 0.00002 0.00000 0.00003 0.00003 2.00019 A10 2.16005 -0.00013 0.00000 -0.00019 -0.00019 2.15985 A11 2.12298 0.00011 0.00000 0.00016 0.00016 2.12314 A12 1.92588 0.00003 0.00000 0.00005 0.00005 1.92593 A13 2.21385 -0.00011 0.00000 -0.00016 -0.00016 2.21369 A14 2.14345 0.00007 0.00000 0.00011 0.00011 2.14356 A15 1.92363 0.00005 0.00000 0.00008 0.00008 1.92371 A16 1.89141 -0.00007 0.00000 -0.00010 -0.00010 1.89131 A17 1.90615 -0.00008 0.00000 -0.00012 -0.00012 1.90602 A18 1.96240 0.00004 0.00000 0.00006 0.00006 1.96246 A19 1.87455 0.00004 0.00000 0.00006 0.00006 1.87462 A20 1.90511 0.00001 0.00000 0.00002 0.00002 1.90513 A21 1.97665 -0.00009 0.00000 -0.00014 -0.00014 1.97650 A22 2.00294 0.00000 0.00000 0.00000 0.00000 2.00295 A23 2.00844 0.00003 0.00000 0.00004 0.00004 2.00848 A24 2.11286 0.00007 0.00000 0.00011 0.00011 2.11296 A25 2.11415 0.00001 0.00000 0.00001 0.00001 2.11416 A26 2.02404 -0.00007 0.00000 -0.00011 -0.00011 2.02394 A27 2.16496 0.00005 0.00000 0.00007 0.00007 2.16503 A28 1.95405 0.00002 0.00000 0.00003 0.00003 1.95408 A29 2.07679 -0.00002 0.00000 -0.00003 -0.00003 2.07675 A30 2.09245 0.00002 0.00000 0.00003 0.00003 2.09248 A31 2.09764 0.00001 0.00000 0.00001 0.00001 2.09765 A32 2.08335 0.00002 0.00000 0.00003 0.00003 2.08339 A33 2.10208 -0.00003 0.00000 -0.00004 -0.00004 2.10204 A34 2.10720 -0.00003 0.00000 -0.00004 -0.00004 2.10716 A35 2.07510 0.00006 0.00000 0.00009 0.00009 2.07519 A36 2.08482 -0.00004 0.00000 -0.00005 -0.00005 2.08477 A37 2.04521 0.00004 0.00000 0.00005 0.00005 2.04526 A38 2.05887 0.00009 0.00000 0.00014 0.00014 2.05901 A39 2.16600 -0.00013 0.00000 -0.00020 -0.00020 2.16581 A40 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11420 A41 2.05806 -0.00003 0.00000 -0.00005 -0.00005 2.05801 A42 2.10935 0.00005 0.00000 0.00008 0.00008 2.10943 A43 2.11181 -0.00002 0.00000 -0.00004 -0.00004 2.11177 A44 2.19226 0.00003 0.00000 0.00005 0.00005 2.19231 A45 2.02715 0.00004 0.00000 0.00006 0.00006 2.02720 A46 2.12888 0.00000 0.00000 0.00000 0.00000 2.12888 A47 1.92502 0.00009 0.00000 0.00013 0.00013 1.92515 A48 1.94717 -0.00007 0.00000 -0.00011 -0.00011 1.94706 A49 1.99229 0.00001 0.00000 0.00001 0.00001 1.99231 A50 2.19517 0.00005 0.00000 0.00007 0.00007 2.19524 A51 2.09562 -0.00005 0.00000 -0.00008 -0.00008 2.09553 A52 1.93163 0.00001 0.00000 0.00002 0.00002 1.93165 A53 2.10178 0.00003 0.00000 0.00004 0.00004 2.10183 A54 2.24972 -0.00004 0.00000 -0.00006 -0.00006 2.24966 A55 1.99713 -0.00000 0.00000 -0.00001 -0.00001 1.99712 A56 2.07831 -0.00002 0.00000 -0.00004 -0.00004 2.07828 A57 2.20770 0.00003 0.00000 0.00004 0.00004 2.20775 A58 2.11810 -0.00000 0.00000 -0.00000 -0.00000 2.11810 A59 2.08806 -0.00006 0.00000 -0.00009 -0.00009 2.08797 A60 2.07702 0.00006 0.00000 0.00009 0.00009 2.07711 A61 2.10749 0.00001 0.00000 0.00002 0.00002 2.10751 A62 2.10326 -0.00006 0.00000 -0.00008 -0.00008 2.10318 A63 2.07237 0.00004 0.00000 0.00007 0.00007 2.07244 A64 2.08838 -0.00003 0.00000 -0.00004 -0.00004 2.08833 A65 2.09841 0.00008 0.00000 0.00012 0.00012 2.09853 A66 2.09638 -0.00005 0.00000 -0.00008 -0.00008 2.09630 A67 2.09751 -0.00002 0.00000 -0.00003 -0.00003 2.09748 A68 2.09251 0.00002 0.00000 0.00003 0.00003 2.09254 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08802 -0.00001 0.00000 -0.00002 -0.00002 2.08800 A71 2.09624 -0.00006 0.00000 -0.00008 -0.00008 2.09616 A72 2.09893 0.00007 0.00000 0.00010 0.00010 2.09903 A73 2.10792 -0.00001 0.00000 -0.00002 -0.00002 2.10791 A74 2.08063 -0.00005 0.00000 -0.00008 -0.00008 2.08055 A75 2.09463 0.00006 0.00000 0.00010 0.00010 2.09472 A76 3.14482 -0.00027 0.00000 -0.00040 -0.00040 3.14442 A77 3.13815 0.00021 0.00000 0.00031 0.00031 3.13846 D1 0.00713 -0.00003 0.00000 -0.00005 -0.00005 0.00708 D2 3.13300 -0.00002 0.00000 -0.00004 -0.00004 3.13296 D3 -0.00799 0.00003 0.00000 0.00004 0.00004 -0.00795 D4 3.12368 0.00001 0.00000 0.00001 0.00001 3.12369 D5 -0.84736 -0.00002 0.00000 -0.00002 -0.00002 -0.84739 D6 1.67884 -0.00002 0.00000 -0.00003 -0.00003 1.67882 D7 2.89952 0.00007 0.00000 0.00011 0.00011 2.89962 D8 -0.00803 0.00001 0.00000 0.00001 0.00001 -0.00802 D9 3.13522 -0.00003 0.00000 -0.00005 -0.00005 3.13517 D10 0.00621 0.00004 0.00000 0.00006 0.00006 0.00627 D11 -3.13310 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D12 -0.00210 0.00007 0.00000 0.00011 0.00011 -0.00199 D13 3.11709 0.00004 0.00000 0.00006 0.00006 3.11715 D14 0.00639 -0.00005 0.00000 -0.00007 -0.00007 0.00632 D15 -3.13682 -0.00001 0.00000 -0.00002 -0.00002 -3.13684 D16 -0.00277 -0.00007 0.00000 -0.00011 -0.00011 -0.00289 D17 3.13664 -0.00003 0.00000 -0.00005 -0.00005 3.13659 D18 -3.11886 -0.00004 0.00000 -0.00006 -0.00006 -3.11891 D19 0.02056 0.00000 0.00000 0.00001 0.00001 0.02057 D20 -0.84410 0.00004 0.00000 0.00006 0.00006 -0.84404 D21 -2.99827 0.00000 0.00000 0.00000 0.00000 -2.99827 D22 1.21134 0.00007 0.00000 0.00011 0.00011 1.21144 D23 2.26972 -0.00000 0.00000 -0.00000 -0.00000 2.26972 D24 0.11554 -0.00004 0.00000 -0.00006 -0.00006 0.11548 D25 -1.95804 0.00003 0.00000 0.00005 0.00005 -1.95799 D26 -0.00413 0.00003 0.00000 0.00004 0.00004 -0.00409 D27 -3.13099 0.00002 0.00000 0.00003 0.00003 -3.13096 D28 -0.00229 -0.00001 0.00000 -0.00001 -0.00001 -0.00230 D29 -3.13499 -0.00000 0.00000 -0.00001 -0.00001 -3.13500 D30 1.17778 0.00001 0.00000 0.00002 0.00002 1.17780 D31 -1.30532 0.00004 0.00000 0.00007 0.00007 -1.30525 D32 -2.60993 -0.00008 0.00000 -0.00012 -0.00012 -2.61004 D33 -2.99314 -0.00001 0.00000 -0.00001 -0.00001 -2.99315 D34 0.80695 0.00002 0.00000 0.00004 0.00004 0.80699 D35 -0.49766 -0.00010 0.00000 -0.00015 -0.00015 -0.49780 D36 -0.89705 0.00006 0.00000 0.00008 0.00008 -0.89697 D37 2.90303 0.00009 0.00000 0.00013 0.00013 2.90317 D38 1.59843 -0.00003 0.00000 -0.00005 -0.00005 1.59838 D39 -0.03283 0.00004 0.00000 0.00006 0.00006 -0.03277 D40 -2.58458 0.00005 0.00000 0.00007 0.00007 -2.58451 D41 2.44112 -0.00003 0.00000 -0.00004 -0.00004 2.44108 D42 -0.11063 -0.00002 0.00000 -0.00003 -0.00003 -0.11066 D43 0.08414 -0.00006 0.00000 -0.00009 -0.00009 0.08405 D44 2.68081 -0.00008 0.00000 -0.00012 -0.00012 2.68070 D45 -2.40046 0.00007 0.00000 0.00011 0.00011 -2.40035 D46 0.19621 0.00005 0.00000 0.00008 0.00008 0.19629 D47 -2.87324 -0.00001 0.00000 -0.00002 -0.00002 -2.87327 D48 0.28402 -0.00000 0.00000 -0.00001 -0.00001 0.28402 D49 -0.25174 -0.00000 0.00000 -0.00001 -0.00001 -0.25175 D50 2.90553 0.00001 0.00000 0.00001 0.00001 2.90554 D51 2.31208 0.00002 0.00000 0.00003 0.00003 2.31211 D52 -0.81384 0.00003 0.00000 0.00005 0.00005 -0.81379 D53 0.01644 -0.00001 0.00000 -0.00002 -0.00002 0.01642 D54 3.06321 -0.00003 0.00000 -0.00004 -0.00004 3.06318 D55 -2.55568 0.00002 0.00000 0.00003 0.00003 -2.55565 D56 0.49109 0.00001 0.00000 0.00001 0.00001 0.49110 D57 1.16949 0.00000 0.00000 0.00001 0.00001 1.16950 D58 -2.06692 -0.00001 0.00000 -0.00001 -0.00001 -2.06693 D59 -0.23611 -0.00009 0.00000 -0.00014 -0.00014 -0.23625 D60 -2.57234 -0.00009 0.00000 -0.00013 -0.00013 -2.57247 D61 2.28153 -0.00006 0.00000 -0.00010 -0.00010 2.28143 D62 -0.05470 -0.00006 0.00000 -0.00009 -0.00009 -0.05479 D63 3.12816 0.00002 0.00000 0.00003 0.00003 3.12818 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20715 D65 -0.02928 0.00001 0.00000 0.00001 0.00001 -0.02927 D66 2.91860 -0.00001 0.00000 -0.00001 -0.00001 2.91859 D67 -2.85024 -0.00002 0.00000 -0.00004 -0.00004 -2.85028 D68 0.45738 0.00000 0.00000 0.00000 0.00000 0.45738 D69 0.48149 0.00000 0.00000 0.00000 0.00000 0.48149 D70 -2.49407 0.00003 0.00000 0.00004 0.00004 -2.49403 D71 -0.24889 0.00000 0.00000 0.00000 0.00000 -0.24889 D72 2.71549 -0.00000 0.00000 -0.00000 -0.00000 2.71549 D73 2.79765 -0.00003 0.00000 -0.00004 -0.00004 2.79761 D74 -0.24634 -0.00001 0.00000 -0.00002 -0.00002 -0.24635 D75 -0.05651 0.00003 0.00000 0.00005 0.00005 -0.05646 D76 3.06850 0.00004 0.00000 0.00006 0.00006 3.06857 D77 1.28172 -0.00004 0.00000 -0.00005 -0.00005 1.28167 D78 -1.87645 -0.00003 0.00000 -0.00004 -0.00004 -1.87649 D79 -2.67413 0.00002 0.00000 0.00004 0.00004 -2.67409 D80 0.45089 0.00003 0.00000 0.00005 0.00005 0.45093 D81 0.00761 -0.00002 0.00000 -0.00003 -0.00003 0.00759 D82 3.13954 -0.00002 0.00000 -0.00003 -0.00003 3.13951 D83 -3.12298 0.00000 0.00000 0.00001 0.00001 -3.12298 D84 0.00894 0.00000 0.00000 0.00000 0.00000 0.00894 D85 -2.96052 0.00001 0.00000 0.00001 0.00001 -2.96050 D86 0.18181 0.00001 0.00000 0.00001 0.00001 0.18182 D87 0.19115 0.00001 0.00000 0.00002 0.00002 0.19117 D88 -2.94971 0.00001 0.00000 0.00001 0.00001 -2.94969 D89 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D90 0.02138 -0.00001 0.00000 -0.00001 -0.00001 0.02137 D91 0.00855 0.00000 0.00000 0.00001 0.00001 0.00856 D92 -3.12094 -0.00000 0.00000 -0.00000 -0.00000 -3.12094 D93 3.13387 0.00001 0.00000 0.00001 0.00001 3.13389 D94 -0.00595 -0.00000 0.00000 -0.00001 -0.00001 -0.00596 D95 -0.00700 0.00001 0.00000 0.00001 0.00001 -0.00699 D96 3.13636 -0.00001 0.00000 -0.00001 -0.00001 3.13634 D97 -0.00434 -0.00001 0.00000 -0.00001 -0.00001 -0.00435 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12536 -0.00000 0.00000 -0.00000 -0.00000 3.12536 D100 -0.01060 0.00000 0.00000 0.00001 0.00001 -0.01059 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.14004 -0.00001 0.00000 -0.00001 -0.00001 -3.14005 D103 3.13444 -0.00001 0.00000 -0.00001 -0.00001 3.13444 D104 -0.00407 -0.00001 0.00000 -0.00002 -0.00002 -0.00408 D105 0.00306 0.00001 0.00000 0.00002 0.00002 0.00307 D106 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D107 3.14157 0.00002 0.00000 0.00002 0.00002 3.14159 D108 -0.00156 0.00001 0.00000 0.00001 0.00001 -0.00155 D109 0.00127 -0.00001 0.00000 -0.00002 -0.00002 0.00124 D110 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D111 -3.13879 -0.00000 0.00000 -0.00001 -0.00001 -3.13880 D112 0.00102 0.00001 0.00000 0.00001 0.00001 0.00104 Item Value Threshold Converged? Maximum Force 0.033315 0.000002 NO RMS Force 0.002170 0.000001 NO Maximum Displacement 0.043641 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-3.262008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724794 5.242945 7.313455 2 9 0 -1.080063 8.010054 3.878218 3 9 0 3.941681 9.709803 4.072076 4 8 0 3.116146 5.632604 4.852833 5 1 0 3.285600 5.417877 3.913764 6 7 0 5.201432 7.490049 0.929112 7 7 0 4.352602 6.049016 2.437175 8 7 0 4.956892 7.086705 3.063995 9 7 0 2.066875 7.505520 8.474900 10 7 0 -0.532230 9.408277 15.364942 11 6 0 4.522622 6.340294 1.159984 12 6 0 5.452828 7.932662 2.150507 13 6 0 4.961557 7.156479 4.515134 14 6 0 3.563912 6.916564 5.056400 15 6 0 2.448681 8.029768 4.954928 16 6 0 1.092432 7.556662 4.615266 17 6 0 0.153193 8.430700 4.204797 18 6 0 0.393607 9.849668 4.343371 19 6 0 1.682856 10.263213 4.326556 20 6 0 2.691035 9.393530 4.471676 21 6 0 3.117652 7.539703 6.307232 22 6 0 2.336876 6.873092 7.369679 23 6 0 1.064768 5.466948 8.879507 24 6 0 1.345186 6.721187 9.346778 25 6 0 0.942947 7.282199 10.651382 26 6 0 0.400483 6.472173 11.657099 27 6 0 0.017000 7.013948 12.873225 28 6 0 0.178062 8.385613 13.101984 29 6 0 0.725172 9.204929 12.108350 30 6 0 1.103313 8.651528 10.895154 31 6 0 -0.215600 8.951863 14.360341 32 1 0 4.144312 5.699165 0.377191 33 1 0 5.976023 8.838987 2.415532 34 1 0 0.857166 6.505048 4.713339 35 1 0 -0.448208 10.486624 4.610159 36 1 0 3.760790 8.314550 6.711558 37 1 0 0.506858 4.674559 9.356421 38 1 0 0.283310 5.405609 11.501325 39 1 0 -0.400771 6.379173 13.646114 40 1 0 0.850648 10.266678 12.287328 41 1 0 1.527099 9.280136 10.121336 42 1 0 5.360067 8.122735 4.809934 43 1 0 5.605390 6.367159 4.910948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227328 0.000000 3 F 5.947600 5.305152 0.000000 4 O 2.853481 4.920397 4.232569 0.000000 5 H 3.744945 5.077367 4.344667 0.978097 0.000000 6 N 7.608963 6.958793 4.048766 4.816026 4.107610 7 N 5.597610 5.952825 4.030276 2.745474 1.927990 8 N 5.648346 6.161198 2.987896 2.950032 2.510042 9 N 2.566168 5.593501 5.268645 4.210481 5.162122 10 N 9.341873 11.584471 12.150540 11.750353 12.713324 11 C 6.848155 6.447246 4.491254 4.014490 3.156641 12 C 6.912948 6.757932 3.022288 4.248872 3.759002 13 C 4.687094 6.134772 2.784944 2.416977 2.488618 14 C 3.358222 4.914299 2.985597 1.374949 1.905030 15 C 3.721968 3.689408 2.414745 2.490447 2.933672 16 C 3.610179 2.338490 3.612380 2.802473 3.142688 17 C 4.721808 1.343323 4.000795 4.126546 4.355890 18 C 5.640510 2.402551 3.561178 5.045334 5.309328 19 C 5.841782 3.593252 2.339511 4.875841 5.120202 20 C 5.122176 4.060466 1.350490 3.804019 4.058398 21 C 2.868386 4.872591 3.222465 2.398396 3.202974 22 C 1.742178 5.015820 4.636433 2.912144 3.867955 23 C 1.714156 6.006710 7.027790 4.522134 5.439955 24 C 2.542382 6.119490 6.595157 4.951450 5.914513 25 C 3.988935 7.106201 7.627119 6.408364 7.372871 26 C 4.704471 8.066479 8.975239 7.374126 8.330347 27 C 6.079807 9.116245 10.006547 8.708588 9.669702 28 C 6.765783 9.316747 9.872059 9.179319 10.143354 29 C 6.299808 8.510092 8.670786 8.433314 9.383432 30 C 4.983297 7.376720 7.465298 7.048052 7.997417 31 C 8.196329 10.559792 11.122313 10.607107 11.570585 32 H 7.360296 6.700111 5.456963 4.592703 3.650186 33 H 7.415801 7.253615 2.764237 4.939657 4.602941 34 H 3.017662 2.591394 4.493986 2.425615 2.778228 35 H 6.286964 2.658642 4.490447 6.027024 6.333915 36 H 3.733941 5.617329 2.991040 3.326147 4.055141 37 H 2.445433 6.607158 8.066969 5.292310 6.156009 38 H 4.431996 8.170292 9.332926 7.230417 8.159962 39 H 6.775811 9.926379 11.027791 9.499888 10.451414 40 H 7.123303 8.918135 8.795167 9.048693 9.977797 41 H 4.921605 6.883816 6.527508 6.602021 7.519529 42 H 5.270296 6.508154 2.252785 3.352279 3.524598 43 H 4.700524 6.961387 3.826866 2.596013 2.697581 6 7 8 9 10 6 N 0.000000 7 N 2.251964 0.000000 8 N 2.186370 1.354573 0.000000 9 N 8.170961 6.618163 6.148617 0.000000 10 N 15.650804 14.222285 13.668703 7.605821 0.000000 11 C 1.354998 1.320972 2.090689 7.803617 15.386516 12 C 1.323220 2.200181 1.340171 7.186450 14.581483 13 C 3.609482 2.432122 1.452822 4.917393 12.368130 14 C 4.477149 2.869672 2.437010 3.778111 11.368951 15 C 4.906743 3.726577 3.279652 3.579220 10.915792 16 C 5.520511 4.200689 4.190627 3.981071 11.028307 17 C 6.090948 5.141201 5.116960 4.769897 11.223828 18 C 6.351389 5.809664 5.485831 5.036307 11.069193 19 C 5.622583 5.334488 4.733241 4.996109 11.290859 20 C 4.740790 4.252738 3.526630 4.469895 11.360145 21 C 5.767910 4.327193 3.755875 2.409166 9.942601 22 C 7.075819 5.391832 5.044702 1.301683 8.864715 23 C 9.187693 7.256191 7.182786 2.307315 7.755343 24 C 9.290796 7.565645 7.256127 1.377020 6.852987 25 C 10.616046 8.978847 8.585943 2.459708 5.377174 26 C 11.797241 10.040185 9.745765 3.737788 4.820660 27 C 13.029460 11.341944 10.983115 4.877386 3.499017 28 C 13.199057 11.688654 11.193105 5.074652 2.582893 29 C 12.163596 10.800448 10.207579 4.229671 3.496828 30 C 10.838155 9.427002 8.867118 2.845948 4.819406 31 C 14.556065 13.094155 12.563475 6.476111 1.147951 32 H 2.151600 2.099836 3.131209 8.552867 16.132583 33 H 2.151527 3.227987 2.128291 7.333178 14.504091 34 H 5.844933 4.196065 4.457175 4.075988 11.127256 35 H 7.378888 6.889268 6.570021 5.490797 10.809036 36 H 6.015973 4.873729 4.030258 2.575510 9.721487 37 H 10.049156 8.034603 8.075634 3.350384 7.719463 38 H 11.845020 9.956502 9.790658 4.092674 5.622632 39 H 13.940619 12.179650 11.882188 5.839468 3.485272 40 H 12.475899 11.272882 10.585052 4.861873 3.481510 41 H 10.059926 8.801701 8.147434 2.480196 5.634950 42 H 3.935256 3.308366 2.069833 4.965686 12.156479 43 H 4.156812 2.791101 2.085552 5.149631 12.498191 11 12 13 14 15 11 C 0.000000 12 C 2.093335 0.000000 13 C 3.480783 2.536783 0.000000 14 C 4.053797 3.611741 1.517874 0.000000 15 C 4.642968 4.110852 2.696405 1.579006 0.000000 16 C 5.018439 5.022894 3.891054 2.590856 1.476012 17 C 5.721241 5.705636 4.984006 3.827642 2.448001 18 C 6.284778 5.837747 5.305557 4.377481 2.812360 19 C 5.786254 4.937544 4.520756 3.907826 2.443280 20 C 4.862537 3.892231 3.187720 2.690572 1.467009 21 C 5.468701 4.783914 2.599705 1.466980 1.586320 22 C 6.604670 6.170219 3.888147 2.618924 2.679818 23 C 8.503560 8.403229 6.089929 4.791999 4.887288 24 C 8.790039 8.374169 6.050819 4.834073 4.713644 25 C 10.187635 9.645051 7.336115 6.189263 5.939334 26 C 11.278247 10.864369 8.501726 7.333075 7.179159 27 C 12.567993 12.056904 9.712191 8.584452 8.345322 28 C 12.871282 12.164011 9.905887 8.851751 8.465038 29 C 11.937063 11.096307 8.933087 7.938832 7.451371 30 C 10.573883 9.793054 7.604333 6.569299 6.122327 31 C 14.266060 13.499996 11.267407 10.246485 9.818882 32 H 1.080245 3.137733 4.462535 4.869694 5.409487 33 H 3.151546 1.079535 2.875465 4.060563 4.421029 34 H 5.107744 5.452183 4.160490 2.759259 2.217219 35 H 7.335183 6.884391 6.353303 5.389023 3.814050 36 H 5.941216 4.879756 2.758124 2.175470 2.210991 37 H 9.278072 9.327543 7.031524 5.732569 5.865258 38 H 11.215558 10.979422 8.588272 7.387989 7.377693 39 H 13.421801 12.993342 10.617606 9.475794 9.294114 40 H 12.357899 11.374657 9.326302 8.418514 7.830809 41 H 9.895537 8.986721 6.909047 5.948836 5.394859 42 H 4.147354 2.667824 1.085987 2.177560 2.916476 43 H 3.904208 3.177123 1.092802 2.119112 3.568054 16 17 18 19 20 16 C 0.000000 17 C 1.347070 0.000000 18 C 2.412501 1.445847 0.000000 19 C 2.785206 2.390146 1.354055 0.000000 20 C 2.439311 2.727437 2.345784 1.339340 0.000000 21 C 2.639044 3.741941 4.075918 3.660495 2.643471 22 C 3.098823 4.148626 4.668495 4.602311 3.857001 23 C 4.748833 5.609609 6.343124 6.641954 6.123052 24 C 4.811352 5.548266 5.977205 6.153260 5.720083 25 C 6.044202 6.595547 6.832619 7.031170 6.760348 26 C 7.158374 7.709332 8.055938 8.351846 8.087723 27 C 8.345357 8.784497 8.996752 9.293996 9.132300 28 C 8.575991 8.897336 8.882748 9.099337 9.045062 29 C 7.681014 7.961956 7.798751 7.911602 7.887901 30 C 6.374625 6.761093 6.698140 6.788216 6.658265 31 C 9.930963 10.175593 10.075558 10.295660 10.316457 32 H 5.543062 6.167729 6.857481 6.518188 5.703083 33 H 5.507508 6.105204 5.991778 4.910368 3.914893 34 H 1.082063 2.112423 3.396800 3.867192 3.429987 35 H 3.310329 2.180097 1.088825 2.161430 3.326993 36 H 3.476919 4.394554 4.393497 3.715284 2.706593 37 H 5.579244 6.385367 7.205917 7.610228 7.134427 38 H 7.259443 7.899837 8.426038 8.776808 8.433067 39 H 9.228887 9.677506 9.960743 10.309289 10.139819 40 H 8.140220 8.317726 7.968013 8.004154 8.076746 41 H 5.785854 6.133074 5.915577 5.879641 5.769425 42 H 4.309414 5.250960 5.278798 4.282194 2.975411 43 H 4.676445 5.872249 6.293862 5.559408 4.224375 21 22 23 24 25 21 C 0.000000 22 C 1.477421 0.000000 23 C 3.889376 2.423857 0.000000 24 C 3.612540 2.217081 1.367514 0.000000 25 C 4.864904 3.588870 2.539590 1.475982 0.000000 26 C 6.094563 4.721475 3.027667 2.508397 1.400670 27 C 7.280297 5.974168 4.409174 3.779631 2.421966 28 C 7.451537 6.309320 5.209047 4.270136 2.794284 29 C 6.492296 5.521780 4.951086 3.765590 2.422204 30 C 5.132518 4.136845 3.769067 2.486400 1.400073 31 C 8.829344 7.726951 6.619933 5.705066 4.229230 32 H 6.293409 7.317090 9.045821 9.451620 10.877212 33 H 5.000375 6.453813 8.790565 8.600691 9.776741 34 H 2.953101 3.062865 4.298570 4.664080 5.989298 35 H 4.927449 5.331910 6.761181 6.311128 6.978541 36 H 1.085124 2.130364 4.480778 3.913864 4.952596 37 H 4.931820 3.482766 1.080088 2.211690 2.943957 38 H 6.290187 4.841605 2.736488 2.738685 2.163125 39 H 8.221029 6.865297 5.069566 4.652916 3.404328 40 H 6.952499 6.156994 5.890374 4.632700 3.404696 41 H 4.484011 3.744491 4.036867 2.679785 2.148007 42 H 2.758669 4.153744 6.485694 6.218244 7.371565 43 H 3.084366 4.121226 6.097302 6.160460 7.451729 26 27 28 29 30 26 C 0.000000 27 C 1.385476 0.000000 28 C 2.407991 1.399906 0.000000 29 C 2.788729 2.426301 1.399256 0.000000 30 C 2.413322 2.788280 2.407675 1.386033 0.000000 31 C 3.719670 2.453799 1.434946 2.453682 3.719846 32 H 11.910084 13.225514 13.596635 12.712237 11.339826 33 H 11.049661 12.173909 12.166435 11.029780 9.781739 34 H 6.958839 8.218796 8.623635 7.873562 6.548496 35 H 8.154475 8.975197 8.770265 7.696911 6.728741 36 H 6.256548 7.326231 7.326564 6.255646 4.967717 37 H 2.921617 4.252130 5.282922 5.305188 4.305779 38 H 1.084229 2.130678 3.384318 3.872797 3.402328 39 H 2.146354 1.083896 2.157991 3.408425 3.872163 40 H 3.872739 3.408591 2.157416 1.084015 2.147254 41 H 3.393006 3.871550 3.391804 2.144054 1.083299 42 H 8.614262 9.736243 9.781635 8.713224 7.445098 43 H 8.521305 9.749169 10.031107 9.147243 7.829288 31 32 33 34 35 31 C 0.000000 32 H 15.003911 0.000000 33 H 13.454642 4.167551 0.000000 34 H 10.010114 5.500632 6.076996 0.000000 35 H 9.872976 7.869499 6.985831 4.191371 0.000000 36 H 8.644173 6.863784 4.861906 3.962097 5.181645 37 H 6.622423 9.742046 9.768836 5.003161 7.564341 38 H 4.582445 11.778788 11.258183 6.900350 8.593020 39 H 2.676405 14.042240 13.146868 9.021792 9.925819 40 H 2.676379 13.174284 11.214282 8.456667 7.789373 41 H 4.594989 10.706144 8.908813 6.115256 5.977502 42 H 11.089896 5.196245 2.574020 4.785641 6.274069 43 H 11.395422 4.809981 3.531911 4.754334 7.328473 36 37 38 39 40 36 H 0.000000 37 H 5.552738 0.000000 38 H 6.595200 2.277064 0.000000 39 H 8.315788 4.704356 2.452736 0.000000 40 H 6.585510 6.322990 4.956780 4.304073 0.000000 41 H 4.189071 4.778841 4.296899 4.955434 2.474343 42 H 2.492119 7.490935 8.827851 10.691368 8.991261 43 H 3.230646 6.972959 8.525385 10.600813 9.603374 41 42 43 41 H 0.000000 42 H 6.651482 0.000000 43 H 7.229525 1.775509 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258150 0.0643771 0.0619992 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.3178689407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2837145728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000125 0.000114 -0.000756 Rot= 1.000000 -0.000013 -0.000003 -0.000004 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2495 1735. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464193 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 -0.000023274 0.000009474 -0.000021223 2 9 0.000006663 -0.000021600 0.000020836 3 9 0.000000210 -0.000029173 -0.000002525 4 8 0.000133438 0.000035248 -0.000087137 5 1 -0.000013074 -0.000064492 0.000039050 6 7 0.000075021 0.000027814 -0.000075944 7 7 -0.000139683 0.000105862 -0.000036390 8 7 0.000209946 -0.000085938 0.000010396 9 7 -0.000029556 0.000016430 -0.000037755 10 7 -0.008259155 0.011890503 0.026512777 11 6 0.000010295 -0.000138160 0.000133130 12 6 -0.000131097 0.000000424 0.000102119 13 6 -0.000098836 -0.000124310 0.000181152 14 6 -0.000308128 0.000347674 -0.000008927 15 6 0.000062961 0.000067930 -0.000079128 16 6 0.000077855 -0.000100817 -0.000030966 17 6 -0.000012524 0.000031747 -0.000054016 18 6 -0.000051591 -0.000141350 -0.000049174 19 6 -0.000026329 0.000039209 0.000042115 20 6 -0.000044471 0.000045482 0.000006534 21 6 0.000068814 -0.000150290 0.000092999 22 6 0.000035062 0.000016888 -0.000002192 23 6 0.000059340 0.000002286 -0.000051340 24 6 -0.000028651 -0.000028250 0.000065409 25 6 -0.000009799 -0.000013357 0.000006555 26 6 0.000044789 0.000009930 -0.000013915 27 6 0.000064875 0.000295378 -0.000082720 28 6 0.000223083 -0.000328950 -0.000448014 29 6 -0.000071219 -0.000305366 0.000136249 30 6 -0.000042508 0.000024862 -0.000048999 31 6 0.008017111 -0.011548429 -0.026031180 32 1 0.000024388 0.000065818 -0.000066539 33 1 -0.000001743 0.000028118 -0.000067509 34 1 -0.000024146 0.000008976 0.000014190 35 1 0.000054466 0.000069101 0.000023823 36 1 0.000073725 -0.000076926 0.000031293 37 1 -0.000005139 0.000016788 0.000026535 38 1 0.000018890 -0.000008102 -0.000065033 39 1 -0.000001770 0.000032292 0.000050889 40 1 -0.000018743 0.000010313 0.000054181 41 1 0.000016351 -0.000054076 -0.000041830 42 1 0.000016803 0.000028750 -0.000068064 43 1 0.000047350 -0.000007711 -0.000079711 ------------------------------------------------------------------- Cartesian Forces: Max 0.026512777 RMS 0.003724035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208005 RMS 0.001967416 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 57 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00331303 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 -0.00001 0.00000 -0.00002 -0.00002 3.29222 R2 3.23929 0.00002 0.00000 0.00004 0.00004 3.23932 R3 2.53851 -0.00001 0.00000 -0.00001 -0.00001 2.53850 R4 2.55206 -0.00000 0.00000 -0.00001 -0.00001 2.55205 R5 1.84833 -0.00003 0.00000 -0.00004 -0.00004 1.84829 R6 2.59828 -0.00000 0.00000 -0.00000 -0.00000 2.59827 R7 2.56058 0.00002 0.00000 0.00004 0.00004 2.56061 R8 2.50052 0.00000 0.00000 0.00000 0.00000 2.50052 R9 2.55977 0.00003 0.00000 0.00004 0.00004 2.55982 R10 2.49627 -0.00002 0.00000 -0.00003 -0.00003 2.49624 R11 2.53256 -0.00001 0.00000 -0.00002 -0.00002 2.53254 R12 2.74544 0.00000 0.00000 0.00000 0.00000 2.74544 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60219 0.00003 0.00000 0.00004 0.00004 2.60223 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04003 0.00000 0.00000 0.00001 0.00001 2.04003 R18 2.86837 -0.00002 0.00000 -0.00003 -0.00003 2.86833 R19 2.05222 0.00001 0.00000 0.00002 0.00002 2.05224 R20 2.06510 0.00001 0.00000 0.00001 0.00001 2.06511 R21 2.98389 -0.00011 0.00000 -0.00018 -0.00018 2.98371 R22 2.77219 -0.00002 0.00000 -0.00004 -0.00004 2.77215 R23 2.78926 -0.00000 0.00000 -0.00000 -0.00000 2.78926 R24 2.77224 -0.00001 0.00000 -0.00002 -0.00002 2.77223 R25 2.99771 0.00008 0.00000 0.00014 0.00014 2.99785 R26 2.54559 0.00001 0.00000 0.00002 0.00002 2.54561 R27 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 R28 2.73225 -0.00002 0.00000 -0.00003 -0.00003 2.73223 R29 2.55879 0.00001 0.00000 0.00001 0.00001 2.55880 R30 2.05758 0.00000 0.00000 0.00001 0.00001 2.05759 R31 2.53099 0.00000 0.00000 0.00000 0.00000 2.53099 R32 2.79192 -0.00001 0.00000 -0.00002 -0.00002 2.79190 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58423 -0.00000 0.00000 -0.00001 -0.00001 2.58422 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78920 0.00004 0.00000 0.00006 0.00006 2.78926 R37 2.64688 -0.00009 0.00000 -0.00014 -0.00014 2.64674 R38 2.64575 -0.00007 0.00000 -0.00012 -0.00012 2.64564 R39 2.61817 0.00010 0.00000 0.00017 0.00017 2.61834 R40 2.04890 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64544 -0.00022 0.00000 -0.00036 -0.00036 2.64508 R42 2.04827 0.00002 0.00000 0.00003 0.00003 2.04829 R43 2.64421 -0.00022 0.00000 -0.00036 -0.00036 2.64385 R44 2.71166 0.00062 0.00000 0.00103 0.00103 2.71269 R45 2.61922 0.00010 0.00000 0.00016 0.00016 2.61939 R46 2.04849 0.00002 0.00000 0.00003 0.00003 2.04852 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55431 -0.00001 0.00000 -0.00002 -0.00002 1.55430 A2 1.86579 0.00013 0.00000 0.00022 0.00022 1.86601 A3 1.79439 -0.00002 0.00000 -0.00004 -0.00004 1.79435 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91053 -0.00001 0.00000 -0.00002 -0.00002 1.91050 A6 2.09489 0.00002 0.00000 0.00004 0.00004 2.09493 A7 2.27750 -0.00001 0.00000 -0.00001 -0.00001 2.27748 A8 1.94935 0.00003 0.00000 0.00005 0.00005 1.94939 A9 2.00019 0.00001 0.00000 0.00002 0.00002 2.00021 A10 2.15985 -0.00010 0.00000 -0.00017 -0.00017 2.15968 A11 2.12314 0.00009 0.00000 0.00015 0.00015 2.12329 A12 1.92593 0.00002 0.00000 0.00004 0.00004 1.92597 A13 2.21369 -0.00008 0.00000 -0.00014 -0.00014 2.21355 A14 2.14356 0.00006 0.00000 0.00010 0.00010 2.14366 A15 1.92371 0.00005 0.00000 0.00008 0.00008 1.92379 A16 1.89131 -0.00006 0.00000 -0.00010 -0.00010 1.89121 A17 1.90602 -0.00007 0.00000 -0.00011 -0.00011 1.90591 A18 1.96246 0.00003 0.00000 0.00006 0.00006 1.96251 A19 1.87462 0.00004 0.00000 0.00006 0.00006 1.87468 A20 1.90513 0.00001 0.00000 0.00002 0.00002 1.90515 A21 1.97650 -0.00008 0.00000 -0.00013 -0.00013 1.97637 A22 2.00295 0.00001 0.00000 0.00002 0.00002 2.00296 A23 2.00848 0.00002 0.00000 0.00003 0.00003 2.00851 A24 2.11296 0.00005 0.00000 0.00009 0.00009 2.11305 A25 2.11416 0.00000 0.00000 0.00001 0.00001 2.11417 A26 2.02394 -0.00005 0.00000 -0.00008 -0.00008 2.02385 A27 2.16503 0.00003 0.00000 0.00005 0.00005 2.16509 A28 1.95408 0.00001 0.00000 0.00002 0.00002 1.95410 A29 2.07675 -0.00002 0.00000 -0.00003 -0.00003 2.07672 A30 2.09248 0.00002 0.00000 0.00003 0.00003 2.09251 A31 2.09765 0.00000 0.00000 0.00001 0.00001 2.09766 A32 2.08339 0.00002 0.00000 0.00003 0.00003 2.08342 A33 2.10204 -0.00002 0.00000 -0.00004 -0.00004 2.10200 A34 2.10716 -0.00002 0.00000 -0.00003 -0.00003 2.10713 A35 2.07519 0.00004 0.00000 0.00007 0.00007 2.07525 A36 2.08477 -0.00003 0.00000 -0.00004 -0.00004 2.08473 A37 2.04526 0.00003 0.00000 0.00004 0.00004 2.04531 A38 2.05901 0.00008 0.00000 0.00013 0.00013 2.05914 A39 2.16581 -0.00011 0.00000 -0.00018 -0.00018 2.16563 A40 2.11420 -0.00001 0.00000 -0.00001 -0.00001 2.11419 A41 2.05801 -0.00003 0.00000 -0.00005 -0.00005 2.05797 A42 2.10943 0.00004 0.00000 0.00007 0.00007 2.10950 A43 2.11177 -0.00001 0.00000 -0.00002 -0.00002 2.11175 A44 2.19231 0.00005 0.00000 0.00008 0.00008 2.19239 A45 2.02720 0.00001 0.00000 0.00002 0.00002 2.02723 A46 2.12888 0.00001 0.00000 0.00002 0.00002 2.12890 A47 1.92515 0.00006 0.00000 0.00011 0.00011 1.92526 A48 1.94706 -0.00006 0.00000 -0.00010 -0.00010 1.94697 A49 1.99231 -0.00001 0.00000 -0.00001 -0.00001 1.99229 A50 2.19524 0.00004 0.00000 0.00007 0.00007 2.19531 A51 2.09553 -0.00004 0.00000 -0.00006 -0.00006 2.09547 A52 1.93165 0.00004 0.00000 0.00006 0.00006 1.93171 A53 2.10183 0.00002 0.00000 0.00002 0.00002 2.10185 A54 2.24966 -0.00005 0.00000 -0.00009 -0.00009 2.24958 A55 1.99712 -0.00005 0.00000 -0.00008 -0.00008 1.99704 A56 2.07828 0.00001 0.00000 0.00002 0.00002 2.07830 A57 2.20775 0.00004 0.00000 0.00006 0.00006 2.20781 A58 2.11810 0.00005 0.00000 0.00008 0.00008 2.11818 A59 2.08797 0.00003 0.00000 0.00006 0.00006 2.08803 A60 2.07711 -0.00008 0.00000 -0.00014 -0.00014 2.07697 A61 2.10751 -0.00000 0.00000 -0.00001 -0.00001 2.10750 A62 2.10318 -0.00007 0.00000 -0.00011 -0.00011 2.10307 A63 2.07244 0.00007 0.00000 0.00011 0.00011 2.07255 A64 2.08833 0.00010 0.00000 0.00017 0.00017 2.08850 A65 2.09853 0.00001 0.00000 0.00001 0.00001 2.09855 A66 2.09630 -0.00011 0.00000 -0.00018 -0.00018 2.09612 A67 2.09748 -0.00011 0.00000 -0.00019 -0.00019 2.09729 A68 2.09254 0.00006 0.00000 0.00010 0.00010 2.09264 A69 2.09316 0.00005 0.00000 0.00009 0.00009 2.09325 A70 2.08800 0.00012 0.00000 0.00020 0.00020 2.08820 A71 2.09616 -0.00012 0.00000 -0.00019 -0.00019 2.09596 A72 2.09903 -0.00000 0.00000 -0.00001 -0.00001 2.09902 A73 2.10791 -0.00002 0.00000 -0.00004 -0.00004 2.10787 A74 2.08055 -0.00006 0.00000 -0.00010 -0.00010 2.08046 A75 2.09472 0.00008 0.00000 0.00014 0.00014 2.09486 A76 3.14442 -0.00024 0.00000 -0.00039 -0.00039 3.14403 A77 3.13846 0.00020 0.00000 0.00033 0.00033 3.13880 D1 0.00708 -0.00003 0.00000 -0.00005 -0.00005 0.00704 D2 3.13296 -0.00002 0.00000 -0.00004 -0.00004 3.13293 D3 -0.00795 0.00002 0.00000 0.00004 0.00004 -0.00791 D4 3.12369 0.00001 0.00000 0.00001 0.00001 3.12370 D5 -0.84739 -0.00001 0.00000 -0.00002 -0.00002 -0.84741 D6 1.67882 -0.00002 0.00000 -0.00003 -0.00003 1.67879 D7 2.89962 0.00007 0.00000 0.00011 0.00011 2.89973 D8 -0.00802 0.00001 0.00000 0.00001 0.00001 -0.00801 D9 3.13517 -0.00003 0.00000 -0.00005 -0.00005 3.13512 D10 0.00627 0.00004 0.00000 0.00006 0.00006 0.00633 D11 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D12 -0.00199 0.00007 0.00000 0.00011 0.00011 -0.00188 D13 3.11715 0.00004 0.00000 0.00006 0.00006 3.11720 D14 0.00632 -0.00004 0.00000 -0.00007 -0.00007 0.00624 D15 -3.13684 -0.00001 0.00000 -0.00002 -0.00002 -3.13685 D16 -0.00289 -0.00007 0.00000 -0.00011 -0.00011 -0.00300 D17 3.13659 -0.00003 0.00000 -0.00005 -0.00005 3.13654 D18 -3.11891 -0.00003 0.00000 -0.00006 -0.00006 -3.11897 D19 0.02057 0.00000 0.00000 0.00001 0.00001 0.02057 D20 -0.84404 0.00004 0.00000 0.00006 0.00006 -0.84398 D21 -2.99827 0.00000 0.00000 0.00001 0.00001 -2.99826 D22 1.21144 0.00006 0.00000 0.00011 0.00011 1.21155 D23 2.26972 -0.00000 0.00000 -0.00001 -0.00001 2.26971 D24 0.11548 -0.00004 0.00000 -0.00006 -0.00006 0.11543 D25 -1.95799 0.00003 0.00000 0.00004 0.00004 -1.95795 D26 -0.00409 0.00002 0.00000 0.00004 0.00004 -0.00405 D27 -3.13096 0.00002 0.00000 0.00003 0.00003 -3.13093 D28 -0.00230 -0.00001 0.00000 -0.00001 -0.00001 -0.00231 D29 -3.13500 -0.00001 0.00000 -0.00001 -0.00001 -3.13501 D30 1.17780 0.00001 0.00000 0.00002 0.00002 1.17782 D31 -1.30525 0.00004 0.00000 0.00006 0.00006 -1.30519 D32 -2.61004 -0.00007 0.00000 -0.00011 -0.00011 -2.61016 D33 -2.99315 -0.00001 0.00000 -0.00001 -0.00001 -2.99316 D34 0.80699 0.00002 0.00000 0.00003 0.00003 0.80702 D35 -0.49780 -0.00009 0.00000 -0.00015 -0.00015 -0.49795 D36 -0.89697 0.00005 0.00000 0.00008 0.00008 -0.89688 D37 2.90317 0.00008 0.00000 0.00013 0.00013 2.90329 D38 1.59838 -0.00003 0.00000 -0.00005 -0.00005 1.59833 D39 -0.03277 0.00004 0.00000 0.00006 0.00006 -0.03271 D40 -2.58451 0.00004 0.00000 0.00007 0.00007 -2.58444 D41 2.44108 -0.00002 0.00000 -0.00003 -0.00003 2.44105 D42 -0.11066 -0.00001 0.00000 -0.00002 -0.00002 -0.11068 D43 0.08405 -0.00006 0.00000 -0.00010 -0.00010 0.08395 D44 2.68070 -0.00007 0.00000 -0.00012 -0.00012 2.68057 D45 -2.40035 0.00006 0.00000 0.00010 0.00010 -2.40025 D46 0.19629 0.00004 0.00000 0.00007 0.00007 0.19637 D47 -2.87327 -0.00001 0.00000 -0.00001 -0.00001 -2.87328 D48 0.28402 0.00000 0.00000 0.00000 0.00000 0.28402 D49 -0.25175 -0.00000 0.00000 -0.00001 -0.00001 -0.25175 D50 2.90554 0.00001 0.00000 0.00001 0.00001 2.90555 D51 2.31211 0.00002 0.00000 0.00004 0.00004 2.31215 D52 -0.81379 0.00003 0.00000 0.00005 0.00005 -0.81374 D53 0.01642 -0.00001 0.00000 -0.00002 -0.00002 0.01640 D54 3.06318 -0.00002 0.00000 -0.00003 -0.00003 3.06315 D55 -2.55565 0.00001 0.00000 0.00002 0.00002 -2.55563 D56 0.49110 0.00001 0.00000 0.00001 0.00001 0.49111 D57 1.16950 0.00000 0.00000 0.00000 0.00000 1.16950 D58 -2.06693 -0.00001 0.00000 -0.00001 -0.00001 -2.06694 D59 -0.23625 -0.00008 0.00000 -0.00014 -0.00014 -0.23639 D60 -2.57247 -0.00008 0.00000 -0.00013 -0.00013 -2.57260 D61 2.28143 -0.00006 0.00000 -0.00010 -0.00010 2.28134 D62 -0.05479 -0.00005 0.00000 -0.00009 -0.00009 -0.05488 D63 3.12818 0.00002 0.00000 0.00003 0.00003 3.12821 D64 -0.20715 0.00000 0.00000 0.00000 0.00000 -0.20714 D65 -0.02927 0.00001 0.00000 0.00001 0.00001 -0.02926 D66 2.91859 -0.00001 0.00000 -0.00001 -0.00001 2.91858 D67 -2.85028 -0.00002 0.00000 -0.00004 -0.00004 -2.85032 D68 0.45738 0.00000 0.00000 0.00000 0.00000 0.45739 D69 0.48149 -0.00000 0.00000 -0.00000 -0.00000 0.48149 D70 -2.49403 0.00002 0.00000 0.00004 0.00004 -2.49399 D71 -0.24889 0.00000 0.00000 0.00000 0.00000 -0.24888 D72 2.71549 -0.00000 0.00000 -0.00001 -0.00001 2.71548 D73 2.79761 -0.00002 0.00000 -0.00004 -0.00004 2.79757 D74 -0.24635 -0.00001 0.00000 -0.00002 -0.00002 -0.24637 D75 -0.05646 0.00003 0.00000 0.00004 0.00004 -0.05642 D76 3.06857 0.00003 0.00000 0.00005 0.00005 3.06862 D77 1.28167 -0.00002 0.00000 -0.00004 -0.00004 1.28163 D78 -1.87649 -0.00002 0.00000 -0.00003 -0.00003 -1.87652 D79 -2.67409 0.00002 0.00000 0.00004 0.00004 -2.67406 D80 0.45093 0.00003 0.00000 0.00005 0.00005 0.45098 D81 0.00759 -0.00001 0.00000 -0.00002 -0.00002 0.00756 D82 3.13951 -0.00001 0.00000 -0.00002 -0.00002 3.13948 D83 -3.12298 0.00000 0.00000 0.00000 0.00000 -3.12297 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 -2.96050 0.00001 0.00000 0.00002 0.00002 -2.96048 D86 0.18182 0.00001 0.00000 0.00002 0.00002 0.18184 D87 0.19117 0.00001 0.00000 0.00002 0.00002 0.19119 D88 -2.94969 0.00001 0.00000 0.00002 0.00002 -2.94967 D89 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D90 0.02137 -0.00001 0.00000 -0.00001 -0.00001 0.02136 D91 0.00856 0.00000 0.00000 0.00001 0.00001 0.00857 D92 -3.12094 -0.00000 0.00000 -0.00001 -0.00001 -3.12095 D93 3.13389 0.00001 0.00000 0.00002 0.00002 3.13391 D94 -0.00596 -0.00000 0.00000 -0.00001 -0.00001 -0.00596 D95 -0.00699 0.00001 0.00000 0.00001 0.00001 -0.00698 D96 3.13634 -0.00001 0.00000 -0.00001 -0.00001 3.13633 D97 -0.00435 -0.00001 0.00000 -0.00001 -0.00001 -0.00437 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12536 -0.00000 0.00000 -0.00000 -0.00000 3.12536 D100 -0.01059 0.00000 0.00000 0.00001 0.00001 -0.01059 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D103 3.13444 -0.00001 0.00000 -0.00001 -0.00001 3.13443 D104 -0.00408 -0.00001 0.00000 -0.00001 -0.00001 -0.00410 D105 0.00307 0.00001 0.00000 0.00002 0.00002 0.00309 D106 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D107 3.14159 0.00001 0.00000 0.00002 0.00002 -3.14157 D108 -0.00155 0.00000 0.00000 0.00001 0.00001 -0.00154 D109 0.00124 -0.00001 0.00000 -0.00002 -0.00002 0.00122 D110 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D111 -3.13880 -0.00001 0.00000 -0.00001 -0.00001 -3.13881 D112 0.00104 0.00001 0.00000 0.00001 0.00001 0.00105 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044649 0.000006 NO RMS Displacement 0.003313 0.000004 NO Predicted change in Energy=-4.940315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724687 5.242566 7.312690 2 9 0 -1.079889 8.009620 3.877378 3 9 0 3.941734 9.709762 4.071757 4 8 0 3.116245 5.632515 4.851889 5 1 0 3.285696 5.417764 3.912849 6 7 0 5.202122 7.490399 0.928619 7 7 0 4.352809 6.049234 2.436310 8 7 0 4.957161 7.086742 3.063419 9 7 0 2.066947 7.505038 8.474279 10 7 0 -0.539111 9.418087 15.388569 11 6 0 4.523137 6.340669 1.159214 12 6 0 5.453297 7.932795 2.150139 13 6 0 4.961633 7.156307 4.514568 14 6 0 3.563948 6.916454 5.055708 15 6 0 2.448780 8.029592 4.954301 16 6 0 1.092601 7.556396 4.614490 17 6 0 0.153295 8.430391 4.204051 18 6 0 0.393608 9.849343 4.342820 19 6 0 1.682820 10.263027 4.326152 20 6 0 2.691071 9.393418 4.471231 21 6 0 3.117711 7.539347 6.306647 22 6 0 2.336899 6.872652 7.368999 23 6 0 1.064761 5.466539 8.878809 24 6 0 1.345232 6.720722 9.346186 25 6 0 0.943069 7.281721 10.650856 26 6 0 0.400642 6.471816 11.656586 27 6 0 0.017248 7.013712 12.872789 28 6 0 0.178321 8.385160 13.101665 29 6 0 0.725367 9.204257 12.108083 30 6 0 1.103470 8.650965 10.894727 31 6 0 -0.215405 8.951624 14.360530 32 1 0 4.144946 5.699814 0.376137 33 1 0 5.976551 8.839058 2.415277 34 1 0 0.857393 6.504759 4.712430 35 1 0 -0.448174 10.486322 4.609666 36 1 0 3.760878 8.314066 6.711171 37 1 0 0.506812 4.674182 9.355735 38 1 0 0.283422 5.405254 11.500750 39 1 0 -0.400527 6.379005 13.645754 40 1 0 0.850871 10.265998 12.287183 41 1 0 1.527258 9.279545 10.120881 42 1 0 5.360256 8.122498 4.809464 43 1 0 5.605408 6.366861 4.910241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227198 0.000000 3 F 5.947671 5.305183 0.000000 4 O 2.853775 4.920146 4.232491 0.000000 5 H 3.745179 5.077136 4.344754 0.978074 0.000000 6 N 7.609314 6.959054 4.048885 4.816084 4.107813 7 N 5.597930 5.952646 4.030277 2.745500 1.928121 8 N 5.648556 6.161185 2.987988 2.949979 2.510142 9 N 2.566167 5.593628 5.268570 4.210590 5.162238 10 N 9.369076 11.609640 12.175109 11.777683 12.740639 11 C 6.848535 6.447303 4.491295 4.014559 3.156821 12 C 6.913161 6.758089 3.022425 4.248830 3.759125 13 C 4.687186 6.134667 2.785033 2.416854 2.488647 14 C 3.358385 4.914131 2.985541 1.374947 1.905157 15 C 3.722072 3.689399 2.414698 2.490376 2.933716 16 C 3.610211 2.338473 3.612355 2.802287 3.142565 17 C 4.721773 1.343319 4.000821 4.126363 4.355761 18 C 5.640416 2.402583 3.561202 5.045150 5.309231 19 C 5.841763 3.593300 2.339554 4.875731 5.120215 20 C 5.122242 4.060504 1.350486 3.803954 4.058472 21 C 2.868422 4.872612 3.222491 2.398401 3.203061 22 C 1.742170 5.015831 4.636432 2.912243 3.868060 23 C 1.714175 6.006754 7.027778 4.522412 5.440192 24 C 2.542448 6.119667 6.595133 4.951705 5.914749 25 C 3.989039 7.106490 7.627052 6.408633 7.373125 26 C 4.704634 8.066776 8.975147 7.374471 8.330668 27 C 6.080050 9.116631 10.006420 8.708979 9.670074 28 C 6.766047 9.317274 9.872036 9.179720 10.143745 29 C 6.299955 8.510617 8.670818 8.433622 9.383745 30 C 4.983381 7.377097 7.465234 7.048276 7.997645 31 C 8.197141 10.560832 11.122744 10.608045 11.571513 32 H 7.360876 6.700209 5.456976 4.592942 3.650506 33 H 7.416047 7.253899 2.764513 4.939671 4.603115 34 H 3.017728 2.591327 4.493959 2.425422 2.778047 35 H 6.286863 2.658827 4.490400 6.026873 6.333847 36 H 3.733900 5.617481 2.991184 3.326138 4.055239 37 H 2.445468 6.607205 8.066981 5.292652 6.156307 38 H 4.432105 8.170504 9.332844 7.230759 8.160273 39 H 6.776114 9.926812 11.027719 9.500367 10.451873 40 H 7.123483 8.918738 8.795230 9.049015 9.978137 41 H 4.921598 6.884131 6.527380 6.602120 7.519649 42 H 5.270437 6.508225 2.252959 3.352223 3.524671 43 H 4.700617 6.961225 3.826990 2.595882 2.697524 6 7 8 9 10 6 N 0.000000 7 N 2.251981 0.000000 8 N 2.186393 1.354596 0.000000 9 N 8.171078 6.618277 6.148635 0.000000 10 N 15.676986 14.249248 13.695018 7.632739 0.000000 11 C 1.355018 1.320955 2.090694 7.803769 15.413352 12 C 1.323221 2.200175 1.340163 7.186451 14.607227 13 C 3.609499 2.432166 1.452823 4.917329 12.394262 14 C 4.477264 2.869776 2.437059 3.778104 11.395669 15 C 4.906907 3.726582 3.279691 3.579273 10.942092 16 C 5.520703 4.200591 4.190612 3.981200 11.054825 17 C 6.091198 5.141083 5.116988 4.770030 11.249374 18 C 6.351629 5.809550 5.485877 5.036346 11.093445 19 C 5.622827 5.334453 4.733349 4.996100 11.314945 20 C 4.740987 4.252745 3.526734 4.469888 11.385208 21 C 5.768045 4.327286 3.755922 2.409131 9.969119 22 C 7.075988 5.391969 5.044763 1.301702 8.891804 23 C 9.187997 7.256486 7.182938 2.307272 7.782296 24 C 9.291040 7.565897 7.256250 1.377042 6.880183 25 C 10.616259 8.979093 8.586044 2.459768 5.404336 26 C 11.797499 10.040502 9.745898 3.737807 4.846788 27 C 13.029710 11.342284 10.983252 4.877455 3.524160 28 C 13.199327 11.688999 11.193284 5.074863 2.609900 29 C 12.163842 10.800727 10.207737 4.229860 3.522246 30 C 10.838320 9.427196 8.867193 2.846051 4.845737 31 C 14.556820 13.095017 12.564153 6.476858 1.174410 32 H 2.151523 2.099909 3.131254 8.553176 16.159798 33 H 2.151458 3.228017 2.128345 7.333220 14.529124 34 H 5.845116 4.195969 4.457134 4.076160 11.154266 35 H 7.379127 6.889170 6.570059 5.490822 10.832089 36 H 6.016105 4.873836 4.030324 2.575359 9.747103 37 H 10.049542 8.034980 8.075847 3.350333 7.745559 38 H 11.845311 9.956841 9.790802 4.092625 5.647524 39 H 13.940960 12.180089 11.882404 5.839566 3.506085 40 H 12.476150 11.273170 10.585231 4.862097 3.502798 41 H 10.059988 8.801777 8.147417 2.480210 5.660178 42 H 3.935164 3.308358 2.069770 4.965683 12.181894 43 H 4.156715 2.791097 2.085474 5.149613 12.524395 11 12 13 14 15 11 C 0.000000 12 C 2.093322 0.000000 13 C 3.480797 2.536768 0.000000 14 C 4.053917 3.611775 1.517856 0.000000 15 C 4.643071 4.110938 2.696372 1.578910 0.000000 16 C 5.018517 5.022984 3.890947 2.590705 1.476011 17 C 5.721319 5.705802 4.983957 3.827516 2.448013 18 C 6.284835 5.837933 5.305544 4.377339 2.812319 19 C 5.786346 4.937764 4.520822 3.907742 2.443256 20 C 4.862634 3.892400 3.187789 2.690516 1.466999 21 C 5.468831 4.783965 2.599675 1.466959 1.586394 22 C 6.604853 6.170279 3.888118 2.618947 2.679887 23 C 8.503918 8.403372 6.089953 4.792107 4.887383 24 C 8.790338 8.374271 6.050836 4.834171 4.713768 25 C 10.187921 9.645115 7.336117 6.189354 5.939462 26 C 11.278608 10.864452 8.501740 7.333198 7.179287 27 C 12.568368 12.056972 9.712216 8.584597 8.345467 28 C 12.871656 12.164125 9.905978 8.851949 8.465280 29 C 11.937376 11.096422 8.933170 7.938991 7.451617 30 C 10.574111 9.793089 7.604331 6.569370 6.122469 31 C 14.266942 13.500587 11.268001 10.247201 9.819632 32 H 1.080247 3.137685 4.462619 4.869924 5.409661 33 H 3.151516 1.079539 2.875541 4.060657 4.421204 34 H 5.107833 5.452243 4.160343 2.759125 2.217235 35 H 7.335258 6.884558 6.353272 5.388881 3.814007 36 H 5.941344 4.879822 2.758130 2.175467 2.211135 37 H 9.278524 9.327748 7.031591 5.732721 5.865376 38 H 11.215951 10.979526 8.588281 7.388108 7.377799 39 H 13.422281 12.993486 10.617698 9.476011 9.294317 40 H 12.358214 11.374789 9.326419 8.418697 7.831092 41 H 9.895644 8.986671 6.908967 5.948805 5.394918 42 H 4.147290 2.667706 1.085997 2.177591 2.916556 43 H 3.904126 3.177019 1.092807 2.119144 3.568040 16 17 18 19 20 16 C 0.000000 17 C 1.347079 0.000000 18 C 2.412467 1.445832 0.000000 19 C 2.785202 2.390170 1.354061 0.000000 20 C 2.439320 2.727474 2.345782 1.339342 0.000000 21 C 2.639082 3.742009 4.075958 3.660561 2.643550 22 C 3.098888 4.148684 4.668493 4.602324 3.857041 23 C 4.748967 5.609684 6.343076 6.641911 6.123072 24 C 4.811561 5.548444 5.977250 6.153262 5.720120 25 C 6.044461 6.595793 6.832708 7.031166 6.760365 26 C 7.158647 7.709570 8.055985 8.351798 8.087716 27 C 8.345681 8.784789 8.996823 9.293933 9.132279 28 C 8.576415 8.897765 8.882992 9.099425 9.045159 29 C 7.681422 7.962403 7.799071 7.911774 7.888047 30 C 6.374917 6.761408 6.698320 6.788267 6.658304 31 C 9.931909 10.176526 10.076274 10.296202 10.317025 32 H 5.543226 6.167840 6.857529 6.518251 5.703180 33 H 5.507697 6.105492 5.992108 4.910729 3.915181 34 H 1.082061 2.112406 3.396755 3.867185 3.430001 35 H 3.310359 2.180171 1.088828 2.161337 3.326930 36 H 3.477044 4.394751 4.393707 3.715520 2.706810 37 H 5.579400 6.385447 7.205860 7.610184 7.134463 38 H 7.259666 7.900013 8.426032 8.776738 8.433052 39 H 9.229268 9.677843 9.960846 10.309265 10.139848 40 H 8.140675 8.318239 7.968412 8.004385 8.076933 41 H 5.786062 6.133329 5.915726 5.879653 5.769400 42 H 4.309451 5.251073 5.278952 4.282404 2.975599 43 H 4.676311 5.872171 6.293846 5.559493 4.224469 21 22 23 24 25 21 C 0.000000 22 C 1.477411 0.000000 23 C 3.889365 2.423843 0.000000 24 C 3.612565 2.217150 1.367510 0.000000 25 C 4.864935 3.588967 2.539655 1.476014 0.000000 26 C 6.094583 4.721563 3.027818 2.508416 1.400595 27 C 7.280343 5.974310 4.409411 3.779724 2.421975 28 C 7.451691 6.309564 5.209285 4.270323 2.794439 29 C 6.492450 5.521986 4.951155 3.765668 2.422200 30 C 5.132577 4.136968 3.769085 2.486416 1.400011 31 C 8.830019 7.727735 6.620718 5.705800 4.229932 32 H 6.293651 7.317425 9.046402 9.452113 10.877697 33 H 5.000497 6.453928 8.790723 8.600812 9.776809 34 H 2.953123 3.062947 4.298792 4.664367 5.989650 35 H 4.927469 5.331901 6.761123 6.311154 6.978611 36 H 1.085124 2.130288 4.480638 3.913744 4.952464 37 H 4.931826 3.482759 1.080090 2.211644 2.943963 38 H 6.290171 4.841631 2.736571 2.738621 2.163003 39 H 8.221124 6.865481 5.069855 4.653034 3.404344 40 H 6.952698 6.157241 5.890465 4.632800 3.404700 41 H 4.483996 3.744531 4.036790 2.679713 2.147895 42 H 2.758736 4.153796 6.485751 6.218298 7.371587 43 H 3.084365 4.121221 6.097343 6.160514 7.451780 26 27 28 29 30 26 C 0.000000 27 C 1.385566 0.000000 28 C 2.408021 1.399713 0.000000 29 C 2.788463 2.425839 1.399066 0.000000 30 C 2.413107 2.788047 2.407723 1.386119 0.000000 31 C 3.720252 2.454181 1.435493 2.454056 3.720432 32 H 11.910682 13.226131 13.597216 12.712718 11.340221 33 H 11.049724 12.173937 12.166528 11.029905 9.781788 34 H 6.959239 8.219266 8.624170 7.874033 6.548859 35 H 8.154497 8.975235 8.770486 7.697217 6.728902 36 H 6.256373 7.326065 7.326540 6.255672 4.967641 37 H 2.921759 4.252381 5.283111 5.305164 4.305729 38 H 1.084241 2.130840 3.384349 3.872543 3.402114 39 H 2.146456 1.083911 2.157719 3.407948 3.871944 40 H 3.872489 3.408111 2.157141 1.084031 2.147341 41 H 3.392786 3.871321 3.391848 2.144218 1.083304 42 H 8.614267 9.736239 9.781720 8.713336 7.445128 43 H 8.521372 9.749263 10.031263 9.147379 7.829346 31 32 33 34 35 31 C 0.000000 32 H 15.005005 0.000000 33 H 13.455187 4.167459 0.000000 34 H 10.011187 5.500853 6.077141 0.000000 35 H 9.873643 7.869573 6.986124 4.191409 0.000000 36 H 8.644651 6.863999 4.862050 3.962169 5.181809 37 H 6.623147 9.742747 9.769043 5.003419 7.564268 38 H 4.583002 11.779438 11.258266 6.900698 8.592993 39 H 2.676480 14.042983 13.146961 9.022330 9.925885 40 H 2.676432 13.174749 11.214424 8.457177 7.789758 41 H 4.595544 10.706391 8.908792 6.115513 5.977636 42 H 11.090460 5.196227 2.573988 4.785632 6.274189 43 H 11.396088 4.809990 3.531904 4.754134 7.328449 36 37 38 39 40 36 H 0.000000 37 H 5.552605 0.000000 38 H 6.594994 2.277160 0.000000 39 H 8.315659 4.704673 2.452961 0.000000 40 H 6.585598 6.322988 4.956542 4.303536 0.000000 41 H 4.188954 4.778717 4.296661 4.955221 2.474561 42 H 2.492227 7.491020 8.827851 10.691417 8.991409 43 H 3.230673 6.973038 8.525435 10.600971 9.603550 41 42 43 41 H 0.000000 42 H 6.651449 0.000000 43 H 7.229510 1.775533 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257236 0.0643187 0.0619467 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4361207160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.4019769562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000056 -0.000236 0.000822 Rot= 1.000000 0.000015 -0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2872 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3248 241. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31451974 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000043522 0.000006825 0.000021465 2 9 0.000009232 -0.000013022 0.000019528 3 9 -0.000004910 -0.000025730 -0.000001985 4 8 0.000103969 0.000009443 -0.000039304 5 1 -0.000003885 -0.000045866 0.000023601 6 7 0.000062570 0.000015037 -0.000056023 7 7 -0.000127179 0.000098513 -0.000021292 8 7 0.000177861 -0.000086976 -0.000002971 9 7 -0.000031313 0.000032078 -0.000030000 10 7 0.009240867 -0.013330483 -0.029100452 11 6 0.000015284 -0.000115000 0.000101184 12 6 -0.000109984 0.000015425 0.000084369 13 6 -0.000065612 -0.000105455 0.000169986 14 6 -0.000274911 0.000310691 -0.000049261 15 6 0.000058267 0.000056841 -0.000052910 16 6 0.000059117 -0.000089966 -0.000028924 17 6 -0.000003779 0.000014241 -0.000047701 18 6 -0.000047947 -0.000103335 -0.000044662 19 6 -0.000019716 0.000020420 0.000034186 20 6 -0.000037713 0.000053163 0.000006687 21 6 0.000056054 -0.000138257 0.000089098 22 6 0.000021306 0.000056072 0.000046032 23 6 0.000043088 -0.000038053 -0.000050268 24 6 -0.000003329 0.000016555 0.000059169 25 6 0.000023126 -0.000061812 -0.000116705 26 6 -0.000046966 -0.000000110 0.000205703 27 6 -0.000033103 -0.000380786 -0.000146514 28 6 -0.000201553 0.000289186 0.000870072 29 6 0.000192705 0.000142459 -0.000325783 30 6 -0.000068787 0.000182259 0.000112378 31 6 -0.009104499 0.013116110 0.028408897 32 1 0.000018603 0.000054235 -0.000052776 33 1 -0.000004014 0.000023258 -0.000054401 34 1 -0.000022158 0.000008016 0.000012093 35 1 0.000046063 0.000054025 0.000022533 36 1 0.000070875 -0.000069985 0.000020981 37 1 -0.000004655 0.000008698 0.000020646 38 1 0.000006180 0.000012256 -0.000023365 39 1 0.000008775 0.000031400 0.000022225 40 1 -0.000015600 -0.000011185 0.000033320 41 1 0.000008493 -0.000031937 -0.000010196 42 1 0.000013300 0.000023236 -0.000061019 43 1 0.000039404 -0.000002485 -0.000067639 ------------------------------------------------------------------- Cartesian Forces: Max 0.029100452 RMS 0.004104957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033314977 RMS 0.002169592 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329309 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29222 0.00002 0.00000 0.00003 0.00003 3.29225 R2 3.23932 -0.00004 0.00000 -0.00006 -0.00006 3.23926 R3 2.53850 -0.00001 0.00000 -0.00001 -0.00001 2.53849 R4 2.55205 -0.00001 0.00000 -0.00001 -0.00001 2.55203 R5 1.84829 -0.00001 0.00000 -0.00002 -0.00002 1.84827 R6 2.59827 0.00001 0.00000 0.00001 0.00001 2.59828 R7 2.56061 0.00002 0.00000 0.00003 0.00003 2.56064 R8 2.50052 0.00000 0.00000 0.00000 0.00000 2.50053 R9 2.55982 0.00002 0.00000 0.00002 0.00002 2.55984 R10 2.49624 -0.00001 0.00000 -0.00002 -0.00002 2.49622 R11 2.53254 -0.00001 0.00000 -0.00001 -0.00001 2.53253 R12 2.74544 0.00000 0.00000 0.00000 0.00000 2.74544 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60223 -0.00001 0.00000 -0.00001 -0.00001 2.60222 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04003 0.00000 0.00000 0.00000 0.00000 2.04004 R18 2.86833 -0.00001 0.00000 -0.00002 -0.00002 2.86831 R19 2.05224 0.00001 0.00000 0.00001 0.00001 2.05225 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98371 -0.00009 0.00000 -0.00014 -0.00014 2.98357 R22 2.77215 -0.00003 0.00000 -0.00004 -0.00004 2.77211 R23 2.78926 0.00000 0.00000 0.00001 0.00001 2.78926 R24 2.77223 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99785 0.00007 0.00000 0.00010 0.00010 2.99795 R26 2.54561 0.00000 0.00000 0.00001 0.00001 2.54562 R27 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04479 R28 2.73223 -0.00001 0.00000 -0.00001 -0.00001 2.73221 R29 2.55880 0.00000 0.00000 0.00000 0.00000 2.55881 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53099 -0.00001 0.00000 -0.00001 -0.00001 2.53098 R32 2.79190 -0.00002 0.00000 -0.00003 -0.00003 2.79187 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58422 0.00001 0.00000 0.00001 0.00001 2.58423 R35 2.04107 0.00001 0.00000 0.00001 0.00001 2.04108 R36 2.78926 -0.00008 0.00000 -0.00011 -0.00011 2.78915 R37 2.64674 0.00010 0.00000 0.00016 0.00016 2.64690 R38 2.64564 0.00011 0.00000 0.00016 0.00016 2.64580 R39 2.61834 -0.00014 0.00000 -0.00021 -0.00021 2.61813 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04890 R41 2.64508 0.00025 0.00000 0.00038 0.00038 2.64546 R42 2.04829 -0.00001 0.00000 -0.00001 -0.00001 2.04828 R43 2.64385 0.00026 0.00000 0.00039 0.00039 2.64425 R44 2.71269 -0.00073 0.00000 -0.00109 -0.00109 2.71160 R45 2.61939 -0.00014 0.00000 -0.00022 -0.00022 2.61917 R46 2.04852 -0.00001 0.00000 -0.00001 -0.00001 2.04851 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55430 -0.00000 0.00000 -0.00000 -0.00000 1.55430 A2 1.86601 0.00009 0.00000 0.00013 0.00013 1.86614 A3 1.79435 -0.00001 0.00000 -0.00002 -0.00002 1.79433 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91050 -0.00001 0.00000 -0.00001 -0.00001 1.91049 A6 2.09493 0.00001 0.00000 0.00002 0.00002 2.09495 A7 2.27748 -0.00001 0.00000 -0.00001 -0.00001 2.27747 A8 1.94939 -0.00002 0.00000 -0.00003 -0.00003 1.94937 A9 2.00021 0.00001 0.00000 0.00001 0.00001 2.00022 A10 2.15968 -0.00008 0.00000 -0.00012 -0.00012 2.15956 A11 2.12329 0.00007 0.00000 0.00011 0.00011 2.12340 A12 1.92597 0.00001 0.00000 0.00002 0.00002 1.92599 A13 2.21355 -0.00006 0.00000 -0.00010 -0.00010 2.21345 A14 2.14366 0.00005 0.00000 0.00008 0.00008 2.14374 A15 1.92379 0.00002 0.00000 0.00003 0.00003 1.92382 A16 1.89121 -0.00005 0.00000 -0.00007 -0.00007 1.89114 A17 1.90591 -0.00005 0.00000 -0.00008 -0.00008 1.90583 A18 1.96251 0.00004 0.00000 0.00005 0.00005 1.96257 A19 1.87468 0.00003 0.00000 0.00005 0.00005 1.87473 A20 1.90515 0.00001 0.00000 0.00001 0.00001 1.90516 A21 1.97637 -0.00007 0.00000 -0.00010 -0.00010 1.97627 A22 2.00296 0.00001 0.00000 0.00001 0.00001 2.00298 A23 2.00851 0.00001 0.00000 0.00001 0.00001 2.00852 A24 2.11305 0.00005 0.00000 0.00007 0.00007 2.11312 A25 2.11417 0.00001 0.00000 0.00001 0.00001 2.11418 A26 2.02385 -0.00005 0.00000 -0.00007 -0.00007 2.02379 A27 2.16509 0.00003 0.00000 0.00005 0.00005 2.16513 A28 1.95410 0.00001 0.00000 0.00001 0.00001 1.95411 A29 2.07672 -0.00002 0.00000 -0.00003 -0.00003 2.07669 A30 2.09251 0.00002 0.00000 0.00003 0.00003 2.09254 A31 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A32 2.08342 0.00002 0.00000 0.00003 0.00003 2.08344 A33 2.10200 -0.00002 0.00000 -0.00003 -0.00003 2.10197 A34 2.10713 -0.00001 0.00000 -0.00002 -0.00002 2.10711 A35 2.07525 0.00003 0.00000 0.00004 0.00004 2.07530 A36 2.08473 -0.00002 0.00000 -0.00002 -0.00002 2.08470 A37 2.04531 0.00002 0.00000 0.00003 0.00003 2.04533 A38 2.05914 0.00007 0.00000 0.00010 0.00010 2.05924 A39 2.16563 -0.00009 0.00000 -0.00013 -0.00013 2.16550 A40 2.11419 -0.00000 0.00000 -0.00000 -0.00000 2.11419 A41 2.05797 -0.00002 0.00000 -0.00004 -0.00004 2.05793 A42 2.10950 0.00003 0.00000 0.00005 0.00005 2.10955 A43 2.11175 -0.00001 0.00000 -0.00002 -0.00002 2.11173 A44 2.19239 0.00003 0.00000 0.00004 0.00004 2.19243 A45 2.02723 0.00001 0.00000 0.00002 0.00002 2.02725 A46 2.12890 0.00000 0.00000 0.00000 0.00000 2.12890 A47 1.92526 0.00005 0.00000 0.00008 0.00008 1.92534 A48 1.94697 -0.00004 0.00000 -0.00006 -0.00006 1.94691 A49 1.99229 0.00001 0.00000 0.00001 0.00001 1.99231 A50 2.19531 0.00001 0.00000 0.00001 0.00001 2.19532 A51 2.09547 -0.00002 0.00000 -0.00002 -0.00002 2.09545 A52 1.93171 -0.00000 0.00000 -0.00001 -0.00001 1.93170 A53 2.10185 0.00003 0.00000 0.00004 0.00004 2.10189 A54 2.24958 -0.00002 0.00000 -0.00003 -0.00003 2.24954 A55 1.99704 0.00002 0.00000 0.00002 0.00002 1.99707 A56 2.07830 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20781 0.00001 0.00000 0.00001 0.00001 2.20782 A58 2.11818 -0.00002 0.00000 -0.00003 -0.00003 2.11815 A59 2.08803 -0.00005 0.00000 -0.00008 -0.00008 2.08795 A60 2.07697 0.00007 0.00000 0.00011 0.00011 2.07708 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10752 A62 2.10307 -0.00003 0.00000 -0.00004 -0.00004 2.10302 A63 2.07255 0.00002 0.00000 0.00003 0.00003 2.07259 A64 2.08850 -0.00006 0.00000 -0.00009 -0.00009 2.08842 A65 2.09855 0.00007 0.00000 0.00010 0.00010 2.09865 A66 2.09612 -0.00001 0.00000 -0.00002 -0.00002 2.09610 A67 2.09729 0.00003 0.00000 0.00004 0.00004 2.09733 A68 2.09264 -0.00002 0.00000 -0.00003 -0.00003 2.09261 A69 2.09325 -0.00001 0.00000 -0.00001 -0.00001 2.09324 A70 2.08820 -0.00005 0.00000 -0.00007 -0.00007 2.08813 A71 2.09596 -0.00001 0.00000 -0.00002 -0.00002 2.09594 A72 2.09902 0.00006 0.00000 0.00009 0.00009 2.09911 A73 2.10787 -0.00001 0.00000 -0.00001 -0.00001 2.10786 A74 2.08046 -0.00003 0.00000 -0.00005 -0.00005 2.08041 A75 2.09486 0.00004 0.00000 0.00005 0.00005 2.09491 A76 3.14403 -0.00020 0.00000 -0.00030 -0.00030 3.14373 A77 3.13880 0.00017 0.00000 0.00025 0.00025 3.13904 D1 0.00704 -0.00003 0.00000 -0.00004 -0.00004 0.00700 D2 3.13293 -0.00002 0.00000 -0.00003 -0.00003 3.13290 D3 -0.00791 0.00002 0.00000 0.00003 0.00003 -0.00788 D4 3.12370 0.00001 0.00000 0.00001 0.00001 3.12371 D5 -0.84741 -0.00002 0.00000 -0.00002 -0.00002 -0.84743 D6 1.67879 -0.00001 0.00000 -0.00002 -0.00002 1.67877 D7 2.89973 0.00006 0.00000 0.00009 0.00009 2.89982 D8 -0.00801 0.00000 0.00000 0.00001 0.00001 -0.00800 D9 3.13512 -0.00003 0.00000 -0.00004 -0.00004 3.13508 D10 0.00633 0.00003 0.00000 0.00005 0.00005 0.00638 D11 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D12 -0.00188 0.00006 0.00000 0.00009 0.00009 -0.00179 D13 3.11720 0.00003 0.00000 0.00005 0.00005 3.11725 D14 0.00624 -0.00004 0.00000 -0.00006 -0.00006 0.00618 D15 -3.13685 -0.00001 0.00000 -0.00001 -0.00001 -3.13686 D16 -0.00300 -0.00006 0.00000 -0.00009 -0.00009 -0.00309 D17 3.13654 -0.00003 0.00000 -0.00004 -0.00004 3.13650 D18 -3.11897 -0.00003 0.00000 -0.00005 -0.00005 -3.11901 D19 0.02057 0.00000 0.00000 0.00001 0.00001 0.02058 D20 -0.84398 0.00003 0.00000 0.00005 0.00005 -0.84393 D21 -2.99826 0.00001 0.00000 0.00001 0.00001 -2.99825 D22 1.21155 0.00006 0.00000 0.00008 0.00008 1.21163 D23 2.26971 -0.00000 0.00000 -0.00000 -0.00000 2.26971 D24 0.11543 -0.00003 0.00000 -0.00004 -0.00004 0.11538 D25 -1.95795 0.00002 0.00000 0.00003 0.00003 -1.95792 D26 -0.00405 0.00002 0.00000 0.00003 0.00003 -0.00402 D27 -3.13093 0.00002 0.00000 0.00003 0.00003 -3.13090 D28 -0.00231 -0.00001 0.00000 -0.00001 -0.00001 -0.00232 D29 -3.13501 -0.00000 0.00000 -0.00001 -0.00001 -3.13501 D30 1.17782 0.00002 0.00000 0.00003 0.00003 1.17785 D31 -1.30519 0.00003 0.00000 0.00005 0.00005 -1.30514 D32 -2.61016 -0.00006 0.00000 -0.00009 -0.00009 -2.61025 D33 -2.99316 -0.00000 0.00000 -0.00000 -0.00000 -2.99316 D34 0.80702 0.00001 0.00000 0.00002 0.00002 0.80703 D35 -0.49795 -0.00008 0.00000 -0.00012 -0.00012 -0.49807 D36 -0.89688 0.00005 0.00000 0.00007 0.00007 -0.89681 D37 2.90329 0.00006 0.00000 0.00009 0.00009 2.90339 D38 1.59833 -0.00003 0.00000 -0.00004 -0.00004 1.59828 D39 -0.03271 0.00002 0.00000 0.00003 0.00003 -0.03268 D40 -2.58444 0.00003 0.00000 0.00004 0.00004 -2.58440 D41 2.44105 -0.00002 0.00000 -0.00003 -0.00003 2.44102 D42 -0.11068 -0.00001 0.00000 -0.00002 -0.00002 -0.11070 D43 0.08395 -0.00006 0.00000 -0.00009 -0.00009 0.08387 D44 2.68057 -0.00007 0.00000 -0.00010 -0.00010 2.68047 D45 -2.40025 0.00005 0.00000 0.00007 0.00007 -2.40018 D46 0.19637 0.00004 0.00000 0.00006 0.00006 0.19643 D47 -2.87328 -0.00001 0.00000 -0.00001 -0.00001 -2.87329 D48 0.28402 -0.00000 0.00000 -0.00000 -0.00000 0.28402 D49 -0.25175 -0.00000 0.00000 -0.00000 -0.00000 -0.25175 D50 2.90555 0.00001 0.00000 0.00001 0.00001 2.90556 D51 2.31215 0.00002 0.00000 0.00003 0.00003 2.31218 D52 -0.81374 0.00003 0.00000 0.00004 0.00004 -0.81370 D53 0.01640 -0.00001 0.00000 -0.00001 -0.00001 0.01639 D54 3.06315 -0.00002 0.00000 -0.00003 -0.00003 3.06312 D55 -2.55563 0.00001 0.00000 0.00002 0.00002 -2.55561 D56 0.49111 0.00001 0.00000 0.00001 0.00001 0.49112 D57 1.16950 0.00000 0.00000 0.00000 0.00000 1.16951 D58 -2.06694 -0.00000 0.00000 -0.00001 -0.00001 -2.06695 D59 -0.23639 -0.00006 0.00000 -0.00010 -0.00010 -0.23648 D60 -2.57260 -0.00007 0.00000 -0.00011 -0.00011 -2.57271 D61 2.28134 -0.00004 0.00000 -0.00006 -0.00006 2.28127 D62 -0.05488 -0.00005 0.00000 -0.00007 -0.00007 -0.05495 D63 3.12821 0.00001 0.00000 0.00002 0.00002 3.12823 D64 -0.20714 0.00000 0.00000 0.00000 0.00000 -0.20714 D65 -0.02926 0.00001 0.00000 0.00001 0.00001 -0.02925 D66 2.91858 -0.00001 0.00000 -0.00001 -0.00001 2.91857 D67 -2.85032 -0.00002 0.00000 -0.00003 -0.00003 -2.85034 D68 0.45739 0.00000 0.00000 0.00001 0.00001 0.45739 D69 0.48149 -0.00000 0.00000 -0.00000 -0.00000 0.48149 D70 -2.49399 0.00002 0.00000 0.00003 0.00003 -2.49396 D71 -0.24888 0.00000 0.00000 0.00000 0.00000 -0.24888 D72 2.71548 -0.00000 0.00000 -0.00001 -0.00001 2.71547 D73 2.79757 -0.00002 0.00000 -0.00003 -0.00003 2.79754 D74 -0.24637 -0.00001 0.00000 -0.00001 -0.00001 -0.24638 D75 -0.05642 0.00003 0.00000 0.00004 0.00004 -0.05638 D76 3.06862 0.00003 0.00000 0.00005 0.00005 3.06867 D77 1.28163 -0.00002 0.00000 -0.00003 -0.00003 1.28160 D78 -1.87652 -0.00002 0.00000 -0.00002 -0.00002 -1.87654 D79 -2.67406 0.00002 0.00000 0.00003 0.00003 -2.67402 D80 0.45098 0.00003 0.00000 0.00004 0.00004 0.45102 D81 0.00756 -0.00001 0.00000 -0.00002 -0.00002 0.00754 D82 3.13948 -0.00002 0.00000 -0.00002 -0.00002 3.13946 D83 -3.12297 0.00000 0.00000 0.00001 0.00001 -3.12297 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 -2.96048 0.00001 0.00000 0.00001 0.00001 -2.96046 D86 0.18184 0.00001 0.00000 0.00001 0.00001 0.18185 D87 0.19119 0.00001 0.00000 0.00002 0.00002 0.19121 D88 -2.94967 0.00001 0.00000 0.00001 0.00001 -2.94966 D89 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13230 D90 0.02136 -0.00000 0.00000 -0.00001 -0.00001 0.02136 D91 0.00857 0.00000 0.00000 0.00001 0.00001 0.00857 D92 -3.12095 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D93 3.13391 0.00001 0.00000 0.00001 0.00001 3.13392 D94 -0.00596 -0.00000 0.00000 -0.00001 -0.00001 -0.00597 D95 -0.00698 0.00001 0.00000 0.00001 0.00001 -0.00697 D96 3.13633 -0.00001 0.00000 -0.00001 -0.00001 3.13632 D97 -0.00437 -0.00001 0.00000 -0.00001 -0.00001 -0.00438 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12536 -0.00000 0.00000 -0.00000 -0.00000 3.12536 D100 -0.01059 0.00000 0.00000 0.00001 0.00001 -0.01058 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13443 -0.00001 0.00000 -0.00001 -0.00001 3.13442 D104 -0.00410 -0.00001 0.00000 -0.00001 -0.00001 -0.00411 D105 0.00309 0.00001 0.00000 0.00001 0.00001 0.00311 D106 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D107 -3.14157 0.00001 0.00000 0.00002 0.00002 -3.14155 D108 -0.00154 0.00000 0.00000 0.00001 0.00001 -0.00153 D109 0.00122 -0.00001 0.00000 -0.00002 -0.00002 0.00120 D110 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D111 -3.13881 -0.00000 0.00000 -0.00001 -0.00001 -3.13881 D112 0.00105 0.00001 0.00000 0.00001 0.00001 0.00106 Item Value Threshold Converged? Maximum Force 0.033315 0.000002 NO RMS Force 0.002170 0.000001 NO Maximum Displacement 0.043690 0.000006 NO RMS Displacement 0.003293 0.000004 NO Predicted change in Energy=-3.251559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724327 5.242877 7.313413 2 9 0 -1.080081 8.009493 3.877842 3 9 0 3.941458 9.709910 4.072285 4 8 0 3.115971 5.632723 4.852548 5 1 0 3.285412 5.417836 3.913548 6 7 0 5.202177 7.490308 0.929303 7 7 0 4.352526 6.049304 2.436971 8 7 0 4.956981 7.086753 3.064105 9 7 0 2.066715 7.505404 8.474877 10 7 0 -0.531524 9.407911 15.365450 11 6 0 4.523042 6.340650 1.159891 12 6 0 5.453247 7.932731 2.150834 13 6 0 4.961368 7.156378 4.515253 14 6 0 3.563653 6.916677 5.056355 15 6 0 2.448547 8.029766 4.954861 16 6 0 1.092407 7.556466 4.615026 17 6 0 0.153057 8.430381 4.204505 18 6 0 0.393306 9.849342 4.343219 19 6 0 1.682493 10.263113 4.326581 20 6 0 2.690791 9.393578 4.471732 21 6 0 3.117464 7.539560 6.307289 22 6 0 2.336628 6.872947 7.369652 23 6 0 1.064474 5.466932 8.879517 24 6 0 1.344995 6.721138 9.346818 25 6 0 0.942895 7.282214 10.651405 26 6 0 0.400448 6.472310 11.657240 27 6 0 0.017109 7.014200 12.873334 28 6 0 0.178272 8.385862 13.102091 29 6 0 0.725402 9.204995 12.108291 30 6 0 1.103388 8.651569 10.895091 31 6 0 -0.215254 8.952213 14.360410 32 1 0 4.144890 5.699888 0.376719 33 1 0 5.976577 8.838974 2.415898 34 1 0 0.857230 6.504829 4.713014 35 1 0 -0.448442 10.486381 4.610036 36 1 0 3.760670 8.314227 6.711848 37 1 0 0.506499 4.674639 9.356526 38 1 0 0.283227 5.405756 11.501405 39 1 0 -0.400666 6.379610 13.646387 40 1 0 0.850933 10.266738 12.287336 41 1 0 1.527187 9.279973 10.121116 42 1 0 5.360107 8.122553 4.810065 43 1 0 5.605093 6.366885 4.910916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227047 0.000000 3 F 5.947686 5.305193 0.000000 4 O 2.853859 4.919953 4.232457 0.000000 5 H 3.745221 5.076957 4.344824 0.978063 0.000000 6 N 7.609419 6.959182 4.048998 4.816091 4.107900 7 N 5.597985 5.952451 4.030294 2.745472 1.928150 8 N 5.648588 6.161146 2.988087 2.949923 2.510175 9 N 2.566175 5.593671 5.268522 4.210598 5.162256 10 N 9.341931 11.585405 12.150487 11.750633 12.713605 11 C 6.848631 6.447270 4.491347 4.014564 3.156887 12 C 6.913203 6.758167 3.022556 4.248782 3.759170 13 C 4.687176 6.134590 2.785133 2.416770 2.488655 14 C 3.358428 4.914001 2.985512 1.374952 1.905242 15 C 3.722099 3.689390 2.414665 2.490329 2.933744 16 C 3.610168 2.338456 3.612337 2.802145 3.142464 17 C 4.721693 1.343311 4.000832 4.126222 4.355655 18 C 5.640319 2.402600 3.561212 5.045017 5.309156 19 C 5.841720 3.593324 2.339578 4.875655 5.120220 20 C 5.122258 4.060525 1.350478 3.803923 4.058530 21 C 2.868426 4.872620 3.222520 2.398395 3.203110 22 C 1.742184 5.015812 4.636428 2.912275 3.868100 23 C 1.714143 6.006703 7.027757 4.522455 5.440204 24 C 2.542418 6.119685 6.595079 4.951714 5.914748 25 C 3.988950 7.106512 7.626920 6.408574 7.373060 26 C 4.704571 8.066841 8.975096 7.374470 8.330648 27 C 6.079876 9.116649 10.006289 8.708871 9.669951 28 C 6.765903 9.317289 9.871781 9.179587 10.143610 29 C 6.299769 8.510540 8.670372 8.433372 9.383499 30 C 4.983288 7.377097 7.464945 7.048137 7.997512 31 C 8.196421 10.560344 11.121955 10.607333 11.570800 32 H 7.361094 6.700184 5.457002 4.593063 3.650673 33 H 7.416145 7.254084 2.764753 4.939673 4.603206 34 H 3.017691 2.591274 4.493945 2.425273 2.777907 35 H 6.286773 2.658956 4.490356 6.026761 6.333791 36 H 3.733868 5.617590 2.991305 3.326123 4.055297 37 H 2.445468 6.607152 8.066976 5.292740 6.156356 38 H 4.431995 8.170482 9.332750 7.230716 8.160199 39 H 6.776011 9.926862 11.027618 9.500325 10.451811 40 H 7.123335 8.918719 8.794797 9.048788 9.977919 41 H 4.921403 6.884070 6.527013 6.601854 7.519399 42 H 5.270501 6.508290 2.253128 3.352194 3.524712 43 H 4.700610 6.961103 3.827114 2.595791 2.697473 6 7 8 9 10 6 N 0.000000 7 N 2.251992 0.000000 8 N 2.186403 1.354608 0.000000 9 N 8.171110 6.618267 6.148606 0.000000 10 N 15.651034 14.222508 13.668743 7.605943 0.000000 11 C 1.355031 1.320944 2.090694 7.803795 15.386833 12 C 1.323221 2.200172 1.340157 7.186426 14.581485 13 C 3.609507 2.432191 1.452824 4.917261 12.368025 14 C 4.477318 2.869813 2.437078 3.778057 11.369000 15 C 4.906996 3.726544 3.279705 3.579283 10.916065 16 C 5.520792 4.200457 4.190575 3.981248 11.028899 17 C 6.091330 5.140938 5.116984 4.770089 11.224567 18 C 6.351781 5.809432 5.485905 5.036362 11.069767 19 C 5.623000 5.334407 4.733432 4.996093 11.291141 20 C 4.741129 4.252739 3.526821 4.469882 11.360308 21 C 5.768119 4.327309 3.755942 2.409082 9.942641 22 C 7.076059 5.391991 5.044769 1.301682 8.864825 23 C 9.188065 7.256503 7.182927 2.307289 7.755376 24 C 9.291073 7.565883 7.256211 1.377038 6.853028 25 C 10.616217 8.979007 8.585931 2.459687 5.377240 26 C 11.797523 10.040478 9.745845 3.737802 4.820493 27 C 13.029639 11.342157 10.983104 4.877355 3.498785 28 C 13.199183 11.688827 11.193074 5.074696 2.582864 29 C 12.163530 10.800410 10.207375 4.229590 3.497159 30 C 10.838152 9.427007 8.866970 2.845897 4.819658 31 C 14.556112 13.094269 12.563378 6.476121 1.147951 32 H 2.151467 2.099963 3.131283 8.553295 16.133206 33 H 2.151409 3.228040 2.128386 7.333257 14.504136 34 H 5.845187 4.195827 4.457072 4.076226 11.127934 35 H 7.379279 6.889061 6.570081 5.490832 10.809668 36 H 6.016196 4.873884 4.030370 2.575257 9.721311 37 H 10.049651 8.035040 8.075868 3.350344 7.719360 38 H 11.845285 9.956772 9.790698 4.092582 5.622446 39 H 13.940938 12.180022 11.882303 5.839512 3.484667 40 H 12.475849 11.272869 10.584891 4.861886 3.481889 41 H 10.059716 8.801468 8.147091 2.479978 5.635397 42 H 3.935097 3.308346 2.069727 4.965697 12.156464 43 H 4.156641 2.791090 2.085419 5.149579 12.498127 11 12 13 14 15 11 C 0.000000 12 C 2.093316 0.000000 13 C 3.480804 2.536759 0.000000 14 C 4.053969 3.611784 1.517845 0.000000 15 C 4.643106 4.110985 2.696355 1.578838 0.000000 16 C 5.018508 5.023021 3.890872 2.590591 1.476014 17 C 5.721313 5.705894 4.983924 3.827416 2.448020 18 C 6.284841 5.838061 5.305549 4.377236 2.812291 19 C 5.786395 4.937929 4.520888 3.907681 2.443238 20 C 4.862695 3.892532 3.187865 2.690486 1.466996 21 C 5.468889 4.783992 2.599655 1.466937 1.586447 22 C 6.604913 6.170293 3.888082 2.618940 2.679921 23 C 8.503981 8.403371 6.089893 4.792099 4.887402 24 C 8.790366 8.374238 6.050752 4.834124 4.713770 25 C 10.187877 9.645007 7.335961 6.189231 5.939398 26 C 11.278628 10.864407 8.501642 7.333144 7.179294 27 C 12.568287 12.056836 9.712025 8.584442 8.345387 28 C 12.871522 12.163910 9.905727 8.851733 8.465124 29 C 11.937086 11.096041 8.932775 7.938632 7.451306 30 C 10.573953 9.792855 7.604074 6.569139 6.122289 31 C 14.266234 13.499814 11.267190 10.246414 9.818916 32 H 1.080247 3.137654 4.462674 4.870052 5.409740 33 H 3.151498 1.079541 2.875600 4.060720 4.421328 34 H 5.107819 5.452251 4.160237 2.759026 2.217254 35 H 7.335274 6.884674 6.353263 5.388775 3.813975 36 H 5.941418 4.879877 2.758137 2.175459 2.211241 37 H 9.278634 9.327780 7.031558 5.732748 5.865415 38 H 11.215925 10.979430 8.588131 7.388014 7.377756 39 H 13.422258 12.993391 10.617551 9.475912 9.294281 40 H 12.357936 11.374425 9.326054 8.418364 7.830811 41 H 9.895368 8.986345 6.908614 5.948459 5.394638 42 H 4.147243 2.667623 1.086003 2.177624 2.916634 43 H 3.904063 3.176945 1.092808 2.119175 3.568037 16 17 18 19 20 16 C 0.000000 17 C 1.347083 0.000000 18 C 2.412447 1.445825 0.000000 19 C 2.785200 2.390185 1.354063 0.000000 20 C 2.439333 2.727499 2.345778 1.339338 0.000000 21 C 2.639109 3.742054 4.075991 3.660614 2.643616 22 C 3.098911 4.148703 4.668482 4.602325 3.857065 23 C 4.748980 5.609674 6.343026 6.641876 6.123073 24 C 4.811593 5.548478 5.977238 6.153232 5.720102 25 C 6.044456 6.595806 6.832672 7.031086 6.760278 26 C 7.158699 7.709637 8.056010 8.351789 8.087707 27 C 8.345656 8.784796 8.996800 9.293865 9.132192 28 C 8.576352 8.897733 8.882897 9.099249 9.044962 29 C 7.681235 7.962252 7.798834 7.911425 7.887671 30 C 6.374840 6.761360 6.698201 6.788060 6.658075 31 C 9.931294 10.175971 10.075679 10.295515 10.316291 32 H 5.543264 6.167841 6.857512 6.518270 5.703234 33 H 5.507822 6.105689 5.992356 4.911012 3.915409 34 H 1.082059 2.112390 3.396725 3.867181 3.430020 35 H 3.310384 2.180228 1.088829 2.161267 3.326880 36 H 3.477139 4.394898 4.393873 3.715707 2.706984 37 H 5.579430 6.385440 7.205804 7.610148 7.134475 38 H 7.259652 7.900004 8.425984 8.776672 8.432995 39 H 9.229287 9.677883 9.960841 10.309215 10.139793 40 H 8.140530 8.318137 7.968227 8.004069 8.076581 41 H 5.785891 6.133215 5.915569 5.879398 5.769092 42 H 4.309496 5.251174 5.279097 4.282593 2.975773 43 H 4.676216 5.872115 6.293847 5.559572 4.224560 21 22 23 24 25 21 C 0.000000 22 C 1.477393 0.000000 23 C 3.889332 2.423828 0.000000 24 C 3.612505 2.217108 1.367514 0.000000 25 C 4.864804 3.588857 2.539610 1.475953 0.000000 26 C 6.094519 4.721516 3.027781 2.508412 1.400677 27 C 7.280188 5.974164 4.409261 3.779614 2.421957 28 C 7.451470 6.309380 5.209188 4.270202 2.794378 29 C 6.492092 5.521703 4.951068 3.765525 2.422170 30 C 5.132347 4.136797 3.769079 2.486379 1.400097 31 C 8.829233 7.726975 6.620051 5.705101 4.229294 32 H 6.293780 7.317581 9.046590 9.452251 10.877762 33 H 5.000593 6.454004 8.790778 8.600839 9.776760 34 H 2.953140 3.062982 4.298828 4.664423 5.989671 35 H 4.927485 5.331885 6.761083 6.311147 6.978585 36 H 1.085123 2.130232 4.480552 3.913628 4.952274 37 H 4.931810 3.482758 1.080094 2.211635 2.943909 38 H 6.290060 4.841538 2.736492 2.738581 2.163043 39 H 8.221014 6.865389 5.069780 4.652985 3.404374 40 H 6.952382 6.157006 5.890413 4.632712 3.404719 41 H 4.483669 3.744265 4.036700 2.679620 2.147940 42 H 2.758806 4.153845 6.485770 6.218297 7.371512 43 H 3.084368 4.121207 6.097289 6.160451 7.451653 26 27 28 29 30 26 C 0.000000 27 C 1.385453 0.000000 28 C 2.408037 1.399915 0.000000 29 C 2.788658 2.426222 1.399274 0.000000 30 C 2.413331 2.788265 2.407756 1.386005 0.000000 31 C 3.719696 2.453830 1.434916 2.453726 3.719898 32 H 11.910820 13.226162 13.597191 12.712532 11.340163 33 H 11.049738 12.173867 12.166363 11.029565 9.781605 34 H 6.959309 8.219251 8.624146 7.873907 6.548829 35 H 8.154536 8.975236 8.770402 7.696993 6.728791 36 H 6.256249 7.325860 7.326248 6.255231 4.967340 37 H 2.921668 4.252173 5.283007 5.305116 4.305743 38 H 1.084233 2.130750 3.384412 3.872731 3.402290 39 H 2.146412 1.083905 2.157886 3.408309 3.872157 40 H 3.872679 3.408469 2.157311 1.084026 2.147289 41 H 3.392962 3.871533 3.391934 2.144142 1.083298 42 H 8.614251 9.736138 9.781536 8.712995 7.444935 43 H 8.521287 9.749086 10.031052 9.147047 7.829143 31 32 33 34 35 31 C 0.000000 32 H 15.004403 0.000000 33 H 13.454478 4.167396 0.000000 34 H 10.010603 5.500917 6.077227 0.000000 35 H 9.873087 7.869574 6.986348 4.191437 0.000000 36 H 8.643813 6.864128 4.862180 3.962225 5.181939 37 H 6.622493 9.742996 9.769123 5.003480 7.564220 38 H 4.582548 11.779542 11.258227 6.900703 8.592966 39 H 2.676283 14.043083 13.146923 9.022369 9.925900 40 H 2.676260 13.174561 11.214099 8.457089 7.789580 41 H 4.595122 10.706197 8.908532 6.115377 5.977502 42 H 11.089729 5.196212 2.573972 4.785640 6.274307 43 H 11.395320 4.809992 3.531903 4.753988 7.328442 36 37 38 39 40 36 H 0.000000 37 H 5.552527 0.000000 38 H 6.594822 2.277035 0.000000 39 H 8.315485 4.704549 2.452967 0.000000 40 H 6.585206 6.322962 4.956725 4.303868 0.000000 41 H 4.188582 4.778650 4.296765 4.955427 2.474578 42 H 2.492332 7.491057 8.827782 10.691349 8.991093 43 H 3.230696 6.973006 8.525291 10.600838 9.603253 41 42 43 41 H 0.000000 42 H 6.651177 0.000000 43 H 7.229217 1.775545 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258019 0.0643746 0.0619992 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.3005873107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2664335734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000098 0.000157 -0.000783 Rot= 1.000000 -0.000014 -0.000003 -0.000002 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1867 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1225. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1798 1306. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464284 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 -0.000011351 0.000013320 -0.000024591 2 9 -0.000000475 -0.000011422 0.000014980 3 9 0.000000033 -0.000019649 -0.000003177 4 8 0.000092400 -0.000006885 -0.000024414 5 1 0.000000705 -0.000030437 0.000020168 6 7 0.000053155 0.000007105 -0.000045938 7 7 -0.000114628 0.000093319 -0.000016216 8 7 0.000159363 -0.000084286 -0.000011342 9 7 -0.000031048 0.000010529 -0.000023583 10 7 -0.008261960 0.011900846 0.026507253 11 6 0.000019129 -0.000096565 0.000078976 12 6 -0.000096293 0.000020271 0.000072045 13 6 -0.000051126 -0.000091174 0.000159200 14 6 -0.000246616 0.000280172 -0.000062011 15 6 0.000047594 0.000064089 -0.000051356 16 6 0.000056235 -0.000078625 -0.000028558 17 6 0.000007768 0.000013715 -0.000038696 18 6 -0.000046428 -0.000087333 -0.000041876 19 6 -0.000015880 0.000026166 0.000029480 20 6 -0.000038147 0.000030029 0.000009964 21 6 0.000049313 -0.000138316 0.000085419 22 6 0.000019773 0.000016126 0.000000793 23 6 0.000039001 -0.000001585 -0.000027074 24 6 -0.000011193 -0.000029077 0.000028751 25 6 -0.000016901 0.000010904 0.000035674 26 6 0.000058015 0.000002517 -0.000052765 27 6 0.000041500 0.000300449 -0.000020593 28 6 0.000238364 -0.000324672 -0.000537088 29 6 -0.000085487 -0.000258010 0.000180897 30 6 -0.000036982 -0.000019261 -0.000068947 31 6 0.008027818 -0.011585287 -0.025999976 32 1 0.000014361 0.000045567 -0.000043212 33 1 -0.000005503 0.000020090 -0.000044464 34 1 -0.000018534 0.000007415 0.000014625 35 1 0.000038034 0.000044438 0.000020074 36 1 0.000069829 -0.000061555 0.000009393 37 1 -0.000002256 0.000013911 0.000017683 38 1 0.000012512 -0.000007370 -0.000046700 39 1 0.000000580 0.000018927 0.000035372 40 1 -0.000012476 0.000008540 0.000036117 41 1 0.000014010 -0.000037957 -0.000029586 42 1 0.000009625 0.000021348 -0.000055709 43 1 0.000034167 -0.000000326 -0.000058987 ------------------------------------------------------------------- Cartesian Forces: Max 0.026507253 RMS 0.003723217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208162 RMS 0.001967230 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00330613 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23926 0.00002 0.00000 0.00004 0.00004 3.23930 R3 2.53849 -0.00000 0.00000 -0.00000 -0.00000 2.53849 R4 2.55203 -0.00000 0.00000 -0.00000 -0.00000 2.55203 R5 1.84827 -0.00001 0.00000 -0.00002 -0.00002 1.84825 R6 2.59828 0.00001 0.00000 0.00001 0.00001 2.59829 R7 2.56064 0.00001 0.00000 0.00002 0.00002 2.56066 R8 2.50053 0.00000 0.00000 0.00000 0.00000 2.50053 R9 2.55984 0.00001 0.00000 0.00002 0.00002 2.55985 R10 2.49622 -0.00001 0.00000 -0.00002 -0.00002 2.49621 R11 2.53253 -0.00001 0.00000 -0.00001 -0.00001 2.53252 R12 2.74544 0.00001 0.00000 0.00002 0.00002 2.74546 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60222 0.00002 0.00000 0.00003 0.00003 2.60226 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04004 0.00000 0.00000 0.00000 0.00000 2.04004 R18 2.86831 -0.00001 0.00000 -0.00001 -0.00001 2.86830 R19 2.05225 0.00001 0.00000 0.00001 0.00001 2.05226 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98357 -0.00008 0.00000 -0.00013 -0.00013 2.98344 R22 2.77211 -0.00002 0.00000 -0.00003 -0.00003 2.77208 R23 2.78926 -0.00000 0.00000 -0.00000 -0.00000 2.78926 R24 2.77222 -0.00001 0.00000 -0.00001 -0.00001 2.77221 R25 2.99795 0.00007 0.00000 0.00011 0.00011 2.99806 R26 2.54562 0.00001 0.00000 0.00001 0.00001 2.54563 R27 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 R28 2.73221 -0.00001 0.00000 -0.00001 -0.00001 2.73220 R29 2.55881 0.00001 0.00000 0.00001 0.00001 2.55882 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53098 0.00000 0.00000 0.00000 0.00000 2.53099 R32 2.79187 -0.00000 0.00000 -0.00001 -0.00001 2.79186 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58423 -0.00000 0.00000 -0.00001 -0.00001 2.58422 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78915 0.00005 0.00000 0.00008 0.00008 2.78923 R37 2.64690 -0.00009 0.00000 -0.00014 -0.00014 2.64675 R38 2.64580 -0.00008 0.00000 -0.00013 -0.00013 2.64567 R39 2.61813 0.00011 0.00000 0.00018 0.00018 2.61831 R40 2.04890 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64546 -0.00022 0.00000 -0.00037 -0.00037 2.64509 R42 2.04828 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64425 -0.00022 0.00000 -0.00037 -0.00037 2.64387 R44 2.71160 0.00063 0.00000 0.00105 0.00105 2.71265 R45 2.61917 0.00011 0.00000 0.00018 0.00018 2.61935 R46 2.04851 0.00001 0.00000 0.00002 0.00002 2.04853 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55430 -0.00001 0.00000 -0.00001 -0.00001 1.55429 A2 1.86614 0.00006 0.00000 0.00010 0.00010 1.86623 A3 1.79433 -0.00001 0.00000 -0.00002 -0.00002 1.79432 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91049 -0.00001 0.00000 -0.00001 -0.00001 1.91048 A6 2.09495 0.00002 0.00000 0.00003 0.00003 2.09497 A7 2.27747 -0.00001 0.00000 -0.00002 -0.00002 2.27745 A8 1.94937 0.00002 0.00000 0.00004 0.00004 1.94940 A9 2.00022 0.00000 0.00000 0.00001 0.00001 2.00023 A10 2.15956 -0.00007 0.00000 -0.00011 -0.00011 2.15945 A11 2.12340 0.00006 0.00000 0.00010 0.00010 2.12350 A12 1.92599 0.00001 0.00000 0.00002 0.00002 1.92601 A13 2.21345 -0.00005 0.00000 -0.00009 -0.00009 2.21337 A14 2.14374 0.00004 0.00000 0.00007 0.00007 2.14381 A15 1.92382 0.00002 0.00000 0.00004 0.00004 1.92385 A16 1.89114 -0.00004 0.00000 -0.00007 -0.00007 1.89107 A17 1.90583 -0.00005 0.00000 -0.00008 -0.00008 1.90575 A18 1.96257 0.00003 0.00000 0.00005 0.00005 1.96261 A19 1.87473 0.00003 0.00000 0.00005 0.00005 1.87478 A20 1.90516 0.00001 0.00000 0.00001 0.00001 1.90517 A21 1.97627 -0.00006 0.00000 -0.00010 -0.00010 1.97618 A22 2.00298 0.00002 0.00000 0.00003 0.00003 2.00300 A23 2.00852 0.00001 0.00000 0.00001 0.00001 2.00853 A24 2.11312 0.00004 0.00000 0.00006 0.00006 2.11318 A25 2.11418 0.00000 0.00000 0.00000 0.00000 2.11419 A26 2.02379 -0.00003 0.00000 -0.00005 -0.00005 2.02373 A27 2.16513 0.00002 0.00000 0.00003 0.00003 2.16517 A28 1.95411 0.00001 0.00000 0.00001 0.00001 1.95413 A29 2.07669 -0.00002 0.00000 -0.00003 -0.00003 2.07667 A30 2.09254 0.00002 0.00000 0.00003 0.00003 2.09256 A31 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A32 2.08344 0.00001 0.00000 0.00002 0.00002 2.08347 A33 2.10197 -0.00002 0.00000 -0.00003 -0.00003 2.10195 A34 2.10711 -0.00001 0.00000 -0.00002 -0.00002 2.10709 A35 2.07530 0.00002 0.00000 0.00003 0.00003 2.07533 A36 2.08470 -0.00001 0.00000 -0.00002 -0.00002 2.08468 A37 2.04533 0.00001 0.00000 0.00002 0.00002 2.04535 A38 2.05924 0.00006 0.00000 0.00009 0.00009 2.05933 A39 2.16550 -0.00007 0.00000 -0.00012 -0.00012 2.16538 A40 2.11419 -0.00001 0.00000 -0.00001 -0.00001 2.11418 A41 2.05793 -0.00002 0.00000 -0.00003 -0.00003 2.05790 A42 2.10955 0.00003 0.00000 0.00004 0.00004 2.10959 A43 2.11173 -0.00001 0.00000 -0.00001 -0.00001 2.11172 A44 2.19243 0.00004 0.00000 0.00007 0.00007 2.19250 A45 2.02725 -0.00000 0.00000 -0.00001 -0.00001 2.02724 A46 2.12890 0.00001 0.00000 0.00002 0.00002 2.12892 A47 1.92534 0.00004 0.00000 0.00006 0.00006 1.92541 A48 1.94691 -0.00003 0.00000 -0.00005 -0.00005 1.94686 A49 1.99231 -0.00001 0.00000 -0.00001 -0.00001 1.99230 A50 2.19532 0.00002 0.00000 0.00003 0.00003 2.19535 A51 2.09545 -0.00001 0.00000 -0.00002 -0.00002 2.09543 A52 1.93170 0.00002 0.00000 0.00004 0.00004 1.93174 A53 2.10189 0.00001 0.00000 0.00002 0.00002 2.10191 A54 2.24954 -0.00004 0.00000 -0.00006 -0.00006 2.24948 A55 1.99707 -0.00003 0.00000 -0.00006 -0.00006 1.99701 A56 2.07826 0.00001 0.00000 0.00002 0.00002 2.07828 A57 2.20782 0.00002 0.00000 0.00004 0.00004 2.20785 A58 2.11815 0.00004 0.00000 0.00006 0.00006 2.11821 A59 2.08795 0.00004 0.00000 0.00006 0.00006 2.08801 A60 2.07708 -0.00007 0.00000 -0.00012 -0.00012 2.07696 A61 2.10752 -0.00001 0.00000 -0.00001 -0.00001 2.10751 A62 2.10302 -0.00004 0.00000 -0.00007 -0.00007 2.10295 A63 2.07259 0.00005 0.00000 0.00008 0.00008 2.07267 A64 2.08842 0.00008 0.00000 0.00014 0.00014 2.08856 A65 2.09865 -0.00000 0.00000 -0.00001 -0.00001 2.09865 A66 2.09610 -0.00008 0.00000 -0.00013 -0.00013 2.09597 A67 2.09733 -0.00008 0.00000 -0.00013 -0.00013 2.09720 A68 2.09261 0.00003 0.00000 0.00006 0.00006 2.09267 A69 2.09324 0.00005 0.00000 0.00008 0.00008 2.09332 A70 2.08813 0.00009 0.00000 0.00016 0.00016 2.08828 A71 2.09594 -0.00008 0.00000 -0.00014 -0.00014 2.09580 A72 2.09911 -0.00001 0.00000 -0.00002 -0.00002 2.09910 A73 2.10786 -0.00002 0.00000 -0.00003 -0.00003 2.10783 A74 2.08041 -0.00004 0.00000 -0.00007 -0.00007 2.08034 A75 2.09491 0.00006 0.00000 0.00010 0.00010 2.09501 A76 3.14373 -0.00018 0.00000 -0.00029 -0.00029 3.14344 A77 3.13904 0.00016 0.00000 0.00027 0.00027 3.13931 D1 0.00700 -0.00002 0.00000 -0.00004 -0.00004 0.00696 D2 3.13290 -0.00002 0.00000 -0.00003 -0.00003 3.13286 D3 -0.00788 0.00002 0.00000 0.00003 0.00003 -0.00785 D4 3.12371 0.00000 0.00000 0.00001 0.00001 3.12371 D5 -0.84743 -0.00001 0.00000 -0.00002 -0.00002 -0.84746 D6 1.67877 -0.00001 0.00000 -0.00002 -0.00002 1.67875 D7 2.89982 0.00005 0.00000 0.00009 0.00009 2.89991 D8 -0.00800 0.00000 0.00000 0.00001 0.00001 -0.00799 D9 3.13508 -0.00003 0.00000 -0.00004 -0.00004 3.13504 D10 0.00638 0.00003 0.00000 0.00005 0.00005 0.00644 D11 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D12 -0.00179 0.00006 0.00000 0.00009 0.00009 -0.00170 D13 3.11725 0.00003 0.00000 0.00005 0.00005 3.11730 D14 0.00618 -0.00004 0.00000 -0.00006 -0.00006 0.00612 D15 -3.13686 -0.00001 0.00000 -0.00001 -0.00001 -3.13688 D16 -0.00309 -0.00006 0.00000 -0.00009 -0.00009 -0.00319 D17 3.13650 -0.00003 0.00000 -0.00004 -0.00004 3.13646 D18 -3.11901 -0.00003 0.00000 -0.00005 -0.00005 -3.11906 D19 0.02058 0.00000 0.00000 0.00001 0.00001 0.02059 D20 -0.84393 0.00003 0.00000 0.00005 0.00005 -0.84388 D21 -2.99825 0.00001 0.00000 0.00001 0.00001 -2.99824 D22 1.21163 0.00005 0.00000 0.00008 0.00008 1.21172 D23 2.26971 -0.00000 0.00000 -0.00000 -0.00000 2.26970 D24 0.11538 -0.00003 0.00000 -0.00004 -0.00004 0.11534 D25 -1.95792 0.00002 0.00000 0.00003 0.00003 -1.95789 D26 -0.00402 0.00002 0.00000 0.00003 0.00003 -0.00398 D27 -3.13090 0.00002 0.00000 0.00003 0.00003 -3.13087 D28 -0.00232 -0.00001 0.00000 -0.00001 -0.00001 -0.00233 D29 -3.13501 -0.00001 0.00000 -0.00001 -0.00001 -3.13502 D30 1.17785 0.00002 0.00000 0.00003 0.00003 1.17788 D31 -1.30514 0.00003 0.00000 0.00004 0.00004 -1.30510 D32 -2.61025 -0.00005 0.00000 -0.00009 -0.00009 -2.61034 D33 -2.99316 -0.00000 0.00000 -0.00000 -0.00000 -2.99316 D34 0.80703 0.00001 0.00000 0.00001 0.00001 0.80705 D35 -0.49807 -0.00007 0.00000 -0.00012 -0.00012 -0.49819 D36 -0.89681 0.00004 0.00000 0.00007 0.00007 -0.89673 D37 2.90339 0.00005 0.00000 0.00009 0.00009 2.90348 D38 1.59828 -0.00003 0.00000 -0.00004 -0.00004 1.59824 D39 -0.03268 0.00002 0.00000 0.00004 0.00004 -0.03264 D40 -2.58440 0.00003 0.00000 0.00004 0.00004 -2.58435 D41 2.44102 -0.00001 0.00000 -0.00002 -0.00002 2.44100 D42 -0.11070 -0.00001 0.00000 -0.00001 -0.00001 -0.11071 D43 0.08387 -0.00006 0.00000 -0.00009 -0.00009 0.08377 D44 2.68047 -0.00006 0.00000 -0.00010 -0.00010 2.68037 D45 -2.40018 0.00004 0.00000 0.00006 0.00006 -2.40012 D46 0.19643 0.00003 0.00000 0.00005 0.00005 0.19648 D47 -2.87329 -0.00000 0.00000 -0.00001 -0.00001 -2.87330 D48 0.28402 0.00000 0.00000 0.00001 0.00001 0.28402 D49 -0.25175 -0.00000 0.00000 -0.00000 -0.00000 -0.25176 D50 2.90556 0.00001 0.00000 0.00001 0.00001 2.90556 D51 2.31218 0.00002 0.00000 0.00003 0.00003 2.31221 D52 -0.81370 0.00003 0.00000 0.00004 0.00004 -0.81365 D53 0.01639 -0.00001 0.00000 -0.00001 -0.00001 0.01638 D54 3.06312 -0.00001 0.00000 -0.00002 -0.00002 3.06310 D55 -2.55561 0.00001 0.00000 0.00002 0.00002 -2.55559 D56 0.49112 0.00000 0.00000 0.00001 0.00001 0.49113 D57 1.16951 0.00000 0.00000 0.00000 0.00000 1.16951 D58 -2.06695 -0.00000 0.00000 -0.00001 -0.00001 -2.06696 D59 -0.23648 -0.00006 0.00000 -0.00010 -0.00010 -0.23658 D60 -2.57271 -0.00007 0.00000 -0.00011 -0.00011 -2.57282 D61 2.28127 -0.00004 0.00000 -0.00007 -0.00007 2.28120 D62 -0.05495 -0.00005 0.00000 -0.00008 -0.00008 -0.05503 D63 3.12823 0.00001 0.00000 0.00002 0.00002 3.12825 D64 -0.20714 0.00000 0.00000 0.00000 0.00000 -0.20714 D65 -0.02925 0.00001 0.00000 0.00001 0.00001 -0.02924 D66 2.91857 -0.00001 0.00000 -0.00001 -0.00001 2.91855 D67 -2.85034 -0.00002 0.00000 -0.00003 -0.00003 -2.85037 D68 0.45739 0.00000 0.00000 0.00001 0.00001 0.45740 D69 0.48149 -0.00000 0.00000 -0.00000 -0.00000 0.48148 D70 -2.49396 0.00002 0.00000 0.00003 0.00003 -2.49393 D71 -0.24888 0.00000 0.00000 0.00001 0.00001 -0.24887 D72 2.71547 -0.00000 0.00000 -0.00001 -0.00001 2.71547 D73 2.79754 -0.00002 0.00000 -0.00003 -0.00003 2.79752 D74 -0.24638 -0.00001 0.00000 -0.00001 -0.00001 -0.24639 D75 -0.05638 0.00002 0.00000 0.00003 0.00003 -0.05635 D76 3.06867 0.00002 0.00000 0.00004 0.00004 3.06871 D77 1.28160 -0.00001 0.00000 -0.00002 -0.00002 1.28157 D78 -1.87654 -0.00001 0.00000 -0.00002 -0.00002 -1.87656 D79 -2.67402 0.00002 0.00000 0.00003 0.00003 -2.67399 D80 0.45102 0.00002 0.00000 0.00004 0.00004 0.45106 D81 0.00754 -0.00001 0.00000 -0.00002 -0.00002 0.00752 D82 3.13946 -0.00001 0.00000 -0.00002 -0.00002 3.13944 D83 -3.12297 0.00000 0.00000 0.00000 0.00000 -3.12296 D84 0.00895 0.00000 0.00000 0.00001 0.00001 0.00896 D85 -2.96046 0.00001 0.00000 0.00002 0.00002 -2.96044 D86 0.18185 0.00001 0.00000 0.00002 0.00002 0.18187 D87 0.19121 0.00001 0.00000 0.00002 0.00002 0.19123 D88 -2.94966 0.00001 0.00000 0.00002 0.00002 -2.94964 D89 -3.13230 0.00000 0.00000 0.00000 0.00000 -3.13230 D90 0.02136 -0.00001 0.00000 -0.00001 -0.00001 0.02135 D91 0.00857 0.00000 0.00000 0.00001 0.00001 0.00858 D92 -3.12095 -0.00000 0.00000 -0.00000 -0.00000 -3.12096 D93 3.13392 0.00001 0.00000 0.00002 0.00002 3.13393 D94 -0.00597 -0.00000 0.00000 -0.00001 -0.00001 -0.00598 D95 -0.00697 0.00001 0.00000 0.00001 0.00001 -0.00696 D96 3.13632 -0.00001 0.00000 -0.00001 -0.00001 3.13631 D97 -0.00438 -0.00001 0.00000 -0.00001 -0.00001 -0.00439 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12536 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D100 -0.01058 0.00000 0.00000 0.00001 0.00001 -0.01057 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00152 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13442 -0.00001 0.00000 -0.00001 -0.00001 3.13441 D104 -0.00411 -0.00001 0.00000 -0.00001 -0.00001 -0.00412 D105 0.00311 0.00001 0.00000 0.00001 0.00001 0.00312 D106 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D107 -3.14155 0.00001 0.00000 0.00002 0.00002 -3.14154 D108 -0.00153 0.00000 0.00000 0.00001 0.00001 -0.00153 D109 0.00120 -0.00001 0.00000 -0.00002 -0.00002 0.00118 D110 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D111 -3.13881 -0.00001 0.00000 -0.00001 -0.00001 -3.13882 D112 0.00106 0.00001 0.00000 0.00001 0.00001 0.00107 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044598 0.000006 NO RMS Displacement 0.003306 0.000004 NO Predicted change in Energy=-4.932538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724326 5.242563 7.312662 2 9 0 -1.079892 8.009192 3.877069 3 9 0 3.941570 9.709839 4.071872 4 8 0 3.116121 5.632614 4.851700 5 1 0 3.285582 5.417757 3.912708 6 7 0 5.202690 7.490539 0.928760 7 7 0 4.352713 6.049448 2.436172 8 7 0 4.957222 7.086759 3.063499 9 7 0 2.066822 7.504993 8.474277 10 7 0 -0.538561 9.417632 15.389050 11 6 0 4.523436 6.340900 1.159152 12 6 0 5.453614 7.932815 2.150377 13 6 0 4.961494 7.156233 4.514663 14 6 0 3.563746 6.916567 5.055677 15 6 0 2.448686 8.029607 4.954234 16 6 0 1.092592 7.556253 4.614295 17 6 0 0.153205 8.430146 4.203797 18 6 0 0.393383 9.849099 4.342645 19 6 0 1.682549 10.262957 4.326111 20 6 0 2.690889 9.393463 4.471233 21 6 0 3.117575 7.539258 6.306694 22 6 0 2.336710 6.872587 7.368994 23 6 0 1.064540 5.466560 8.878823 24 6 0 1.345087 6.720719 9.346224 25 6 0 0.943024 7.281757 10.650887 26 6 0 0.400624 6.471923 11.656697 27 6 0 0.017330 7.013887 12.872883 28 6 0 0.178470 8.385335 13.101760 29 6 0 0.725520 9.204317 12.108068 30 6 0 1.103505 8.651020 10.894700 31 6 0 -0.215168 8.951837 14.360609 32 1 0 4.145354 5.700330 0.375789 33 1 0 5.976984 8.839013 2.415523 34 1 0 0.857447 6.504602 4.712190 35 1 0 -0.448339 10.486154 4.609505 36 1 0 3.760816 8.313831 6.711381 37 1 0 0.506542 4.674278 9.355823 38 1 0 0.283384 5.405371 11.500799 39 1 0 -0.400438 6.379316 13.645971 40 1 0 0.851051 10.266051 12.287236 41 1 0 1.527297 9.279450 10.120736 42 1 0 5.360314 8.122363 4.809535 43 1 0 5.605185 6.366658 4.910217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226965 0.000000 3 F 5.947725 5.305208 0.000000 4 O 2.854044 4.919812 4.232406 0.000000 5 H 3.745384 5.076827 4.344839 0.978052 0.000000 6 N 7.609640 6.959336 4.049058 4.816131 4.108002 7 N 5.598181 5.952309 4.030263 2.745484 1.928201 8 N 5.648722 6.161130 2.988128 2.949890 2.510200 9 N 2.566173 5.593777 5.268509 4.210688 5.162348 10 N 9.369093 11.610446 12.175199 11.777895 12.740859 11 C 6.848871 6.447290 4.491353 4.014612 3.156984 12 C 6.913337 6.758255 3.022620 4.248758 3.759215 13 C 4.687237 6.134526 2.785177 2.416694 2.488640 14 C 3.358531 4.913891 2.985464 1.374958 1.905304 15 C 3.722163 3.689385 2.414631 2.490293 2.933758 16 C 3.610184 2.338449 3.612317 2.802038 3.142387 17 C 4.721668 1.343310 4.000841 4.126116 4.355572 18 C 5.640264 2.402615 3.561227 5.044917 5.309092 19 C 5.841711 3.593352 2.339606 4.875598 5.120214 20 C 5.122298 4.060545 1.350476 3.803888 4.058553 21 C 2.868436 4.872642 3.222548 2.398395 3.203149 22 C 1.742172 5.015833 4.636441 2.912350 3.868178 23 C 1.714162 6.006755 7.027766 4.522641 5.440377 24 C 2.542468 6.119831 6.595100 4.951896 5.914924 25 C 3.989046 7.106755 7.626945 6.408790 7.373271 26 C 4.704695 8.067077 8.975075 7.374710 8.330883 27 C 6.080089 9.116973 10.006278 8.709179 9.670255 28 C 6.766117 9.317718 9.871884 9.179910 10.143931 29 C 6.299922 8.511003 8.670580 8.433677 9.383809 30 C 4.983372 7.377419 7.465031 7.048351 7.997729 31 C 8.197189 10.561294 11.122551 10.608208 11.571673 32 H 7.361463 6.700224 5.456988 4.593222 3.650871 33 H 7.416301 7.254255 2.764912 4.939686 4.603282 34 H 3.017727 2.591235 4.493926 2.425167 2.777813 35 H 6.286714 2.659072 4.490325 6.026682 6.333747 36 H 3.733834 5.617702 2.991406 3.326104 4.055325 37 H 2.445497 6.607206 8.066997 5.292961 6.156568 38 H 4.432078 8.170659 9.332723 7.230944 8.160421 39 H 6.776255 9.927215 11.027637 9.500681 10.452164 40 H 7.123512 8.919241 8.795049 9.049115 9.978257 41 H 4.921439 6.884357 6.527075 6.602009 7.519565 42 H 5.270607 6.508345 2.253233 3.352168 3.524728 43 H 4.700681 6.961004 3.827178 2.595705 2.697405 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.186413 1.354616 0.000000 9 N 8.171212 6.618355 6.148646 0.000000 10 N 15.677233 14.249431 13.695102 7.632843 0.000000 11 C 1.355041 1.320935 2.090696 7.803916 15.413633 12 C 1.323223 2.200168 1.340152 7.186453 14.607303 13 C 3.609520 2.432224 1.452833 4.917246 12.394226 14 C 4.477391 2.869873 2.437112 3.778075 11.395738 15 C 4.907094 3.726524 3.279724 3.579350 10.942379 16 C 5.520905 4.200365 4.190555 3.981358 11.055349 17 C 6.091471 5.140826 5.116986 4.770203 11.250047 18 C 6.351917 5.809327 5.485923 5.036428 11.094041 19 C 5.623139 5.334352 4.733488 4.996129 11.315322 20 C 4.741242 4.252714 3.526877 4.469915 11.385458 21 C 5.768210 4.327359 3.755978 2.409081 9.969193 22 C 7.076180 5.392083 5.044823 1.301702 8.891892 23 C 9.188269 7.256693 7.183037 2.307258 7.782285 24 C 9.291255 7.566058 7.256317 1.377054 6.880205 25 C 10.616407 8.979204 8.586051 2.459754 5.404373 26 C 11.797714 10.040696 9.745956 3.737813 4.846620 27 C 13.029859 11.342425 10.983253 4.877431 3.523933 28 C 13.199446 11.689116 11.193277 5.074886 2.609879 29 C 12.163840 10.800708 10.207623 4.229802 3.522535 30 C 10.838358 9.427207 8.867117 2.846016 4.845952 31 C 14.556893 13.095098 12.564109 6.476862 1.174410 32 H 2.151414 2.100014 3.131310 8.553515 16.160303 33 H 2.151366 3.228058 2.128423 7.333313 14.529265 34 H 5.845301 4.195748 4.457044 4.076355 11.154817 35 H 7.379412 6.888966 6.570092 5.490885 10.832749 36 H 6.016270 4.873929 4.030401 2.575197 9.747049 37 H 10.049902 8.035278 8.076012 3.350306 7.745416 38 H 11.845485 9.956994 9.790805 4.092542 5.647329 39 H 13.941209 12.180346 11.882496 5.839601 3.505534 40 H 12.476186 11.273191 10.585172 4.862119 3.503154 41 H 10.059878 8.801614 8.147201 2.480043 5.660565 42 H 3.935030 3.308336 2.069686 4.965740 12.181978 43 H 4.156574 2.791094 2.085371 5.149597 12.524377 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480821 2.536752 0.000000 14 C 4.054048 3.611805 1.517840 0.000000 15 C 4.643163 4.111031 2.696333 1.578768 0.000000 16 C 5.018544 5.023068 3.890803 2.590486 1.476013 17 C 5.721339 5.705980 4.983888 3.827324 2.448023 18 C 6.284856 5.838161 5.305540 4.377141 2.812269 19 C 5.786432 4.938048 4.520926 3.907621 2.443227 20 C 4.862741 3.892623 3.187904 2.690441 1.466988 21 C 5.468975 4.784029 2.599639 1.466920 1.586507 22 C 6.605043 6.170344 3.888078 2.618966 2.679982 23 C 8.504219 8.403474 6.089922 4.792181 4.887482 24 C 8.790580 8.374329 6.050789 4.834210 4.713883 25 C 10.188110 9.645101 7.336014 6.189339 5.939542 26 C 11.278883 10.864485 8.501675 7.333247 7.179412 27 C 12.568587 12.056938 9.712099 8.584593 8.345549 28 C 12.871842 12.164074 9.905869 8.851938 8.465377 29 C 11.937423 11.096269 8.932968 7.938862 7.451616 30 C 10.574189 9.792980 7.604166 6.569270 6.122484 31 C 14.267088 13.500491 11.267860 10.247159 9.819701 32 H 1.080247 3.137626 4.462737 4.870201 5.409840 33 H 3.151482 1.079543 2.875649 4.060780 4.421434 34 H 5.107871 5.452287 4.160150 2.758941 2.217266 35 H 7.335299 6.884759 6.353241 5.388678 3.813950 36 H 5.941488 4.879907 2.758121 2.175440 2.211342 37 H 9.278927 9.327918 7.031610 5.732854 5.865505 38 H 11.216190 10.979511 8.588151 7.388104 7.377850 39 H 13.422617 12.993535 10.617660 9.476103 9.294475 40 H 12.358295 11.374686 9.326286 8.418622 7.831159 41 H 9.895550 8.986435 6.908677 5.948543 5.394795 42 H 4.147200 2.667537 1.086008 2.177656 2.916697 43 H 3.904015 3.176875 1.092808 2.119206 3.568028 16 17 18 19 20 16 C 0.000000 17 C 1.347088 0.000000 18 C 2.412432 1.445818 0.000000 19 C 2.785202 2.390198 1.354068 0.000000 20 C 2.439337 2.727516 2.345777 1.339340 0.000000 21 C 2.639140 3.742104 4.076036 3.660675 2.643682 22 C 3.098967 4.148754 4.668504 4.602355 3.857108 23 C 4.749084 5.609746 6.343028 6.641879 6.123107 24 C 4.811758 5.548628 5.977315 6.153280 5.720164 25 C 6.044681 6.596028 6.832808 7.031162 6.760359 26 C 7.158912 7.709836 8.056098 8.351812 8.087744 27 C 8.345934 8.785061 8.996933 9.293907 9.132251 28 C 8.576716 8.898111 8.883179 9.099435 9.045140 29 C 7.681633 7.962687 7.799220 7.911730 7.887946 30 C 6.375117 6.761660 6.698439 6.788225 6.658223 31 C 9.932197 10.176871 10.076458 10.296189 10.316974 32 H 5.543351 6.167884 6.857515 6.518284 5.703277 33 H 5.507936 6.105857 5.992551 4.911226 3.915582 34 H 1.082057 2.112378 3.396701 3.867181 3.430028 35 H 3.310410 2.180281 1.088830 2.161206 3.326838 36 H 3.477227 4.395038 4.394036 3.715884 2.707140 37 H 5.579545 6.385513 7.205799 7.610147 7.134515 38 H 7.259824 7.900155 8.426030 8.776671 8.433016 39 H 9.229598 9.678175 9.960994 10.309282 10.139881 40 H 8.140969 8.318625 7.968678 8.004431 8.076900 41 H 5.786128 6.133483 5.915792 5.879547 5.769214 42 H 4.309530 5.251250 5.279205 4.282733 2.975899 43 H 4.676131 5.872061 6.293839 5.559623 4.224616 21 22 23 24 25 21 C 0.000000 22 C 1.477390 0.000000 23 C 3.889329 2.423822 0.000000 24 C 3.612542 2.217164 1.367511 0.000000 25 C 4.864874 3.588956 2.539669 1.475996 0.000000 26 C 6.094552 4.721584 3.027891 2.508425 1.400601 27 C 7.280273 5.974302 4.409465 3.779710 2.421968 28 C 7.451651 6.309597 5.209373 4.270362 2.794495 29 C 6.492325 5.521931 4.951140 3.765621 2.422173 30 C 5.132475 4.136934 3.769094 2.486403 1.400029 31 C 8.829955 7.727745 6.620785 5.705817 4.229966 32 H 6.293935 7.317807 9.046970 9.452587 10.878119 33 H 5.000680 6.454092 8.790893 8.600945 9.776862 34 H 2.953157 3.063045 4.298983 4.664630 5.989944 35 H 4.927514 5.331899 6.761080 6.311210 6.978707 36 H 1.085124 2.130192 4.480476 3.913585 4.952256 37 H 4.931815 3.482753 1.080093 2.211600 2.943918 38 H 6.290059 4.841558 2.736550 2.738531 2.162938 39 H 8.221123 6.865547 5.070008 4.653089 3.404382 40 H 6.952656 6.157263 5.890499 4.632818 3.404719 41 H 4.483768 3.744359 4.036661 2.679585 2.147839 42 H 2.758872 4.153908 6.485837 6.218376 7.371599 43 H 3.084371 4.121223 6.097333 6.160516 7.451741 26 27 28 29 30 26 C 0.000000 27 C 1.385549 0.000000 28 C 2.408050 1.399721 0.000000 29 C 2.788417 2.425791 1.399078 0.000000 30 C 2.413119 2.788043 2.407777 1.386099 0.000000 31 C 3.720257 2.454187 1.435471 2.454095 3.720472 32 H 11.911224 13.226616 13.597638 12.712968 11.340499 33 H 11.049806 12.173945 12.166522 11.029812 9.781748 34 H 6.959593 8.219616 8.624561 7.874318 6.549129 35 H 8.154612 8.975349 8.770673 7.697369 6.729013 36 H 6.256171 7.325821 7.326340 6.255415 4.967410 37 H 2.921775 4.252388 5.283144 5.305097 4.305692 38 H 1.084243 2.130897 3.384415 3.872500 3.402087 39 H 2.146505 1.083917 2.157641 3.407868 3.871947 40 H 3.872450 3.408027 2.157060 1.084038 2.147374 41 H 3.392754 3.871316 3.391943 2.144289 1.083303 42 H 8.614297 9.736210 9.781700 8.713238 7.445075 43 H 8.521358 9.749209 10.031235 9.147267 7.829271 31 32 33 34 35 31 C 0.000000 32 H 15.005387 0.000000 33 H 13.455132 4.167339 0.000000 34 H 10.011567 5.501051 6.077320 0.000000 35 H 9.873830 7.869593 6.986516 4.191465 0.000000 36 H 8.644431 6.864254 4.862264 3.962275 5.182070 37 H 6.623161 9.743447 9.769265 5.003654 7.564208 38 H 4.583066 11.779969 11.258296 6.900947 8.593003 39 H 2.676359 14.043610 13.147037 9.022772 9.926033 40 H 2.676351 13.175007 11.214382 8.457534 7.790020 41 H 4.595654 10.706462 8.908648 6.115624 5.977703 42 H 11.090403 5.196198 2.573939 4.785649 6.274390 43 H 11.396033 4.810004 3.531894 4.753868 7.328427 36 37 38 39 40 36 H 0.000000 37 H 5.552452 0.000000 38 H 6.594710 2.277107 0.000000 39 H 8.315463 4.704799 2.453149 0.000000 40 H 6.585443 6.322958 4.956505 4.303382 0.000000 41 H 4.188643 4.778561 4.296555 4.955222 2.474755 42 H 2.492403 7.491137 8.827813 10.691449 8.991378 43 H 3.230692 6.973072 8.525340 10.600993 9.603514 41 42 43 41 H 0.000000 42 H 6.651295 0.000000 43 H 7.229318 1.775556 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257174 0.0643165 0.0619464 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4226352363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3884919689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000080 -0.000201 0.000800 Rot= 1.000000 0.000014 0.000001 -0.000002 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2316 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2430 2002. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452040 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000034003 0.000007287 0.000019160 2 9 0.000004696 -0.000006141 0.000014993 3 9 -0.000004807 -0.000017725 -0.000002661 4 8 0.000074701 -0.000015955 0.000002709 5 1 0.000004065 -0.000023077 0.000010945 6 7 0.000046015 0.000002022 -0.000033459 7 7 -0.000106162 0.000084309 -0.000009047 8 7 0.000138838 -0.000079293 -0.000012141 9 7 -0.000031023 0.000026854 -0.000020622 10 7 0.009221190 -0.013288396 -0.029125202 11 6 0.000020898 -0.000081092 0.000061233 12 6 -0.000082442 0.000025502 0.000057801 13 6 -0.000032513 -0.000079216 0.000146314 14 6 -0.000222711 0.000249053 -0.000087883 15 6 0.000045658 0.000051446 -0.000028893 16 6 0.000042047 -0.000071215 -0.000026770 17 6 0.000007825 0.000002943 -0.000036159 18 6 -0.000039864 -0.000062688 -0.000038380 19 6 -0.000012417 0.000009792 0.000024345 20 6 -0.000031363 0.000041044 0.000009906 21 6 0.000040313 -0.000121534 0.000084983 22 6 0.000010172 0.000054000 0.000043884 23 6 0.000028082 -0.000037680 -0.000032415 24 6 0.000008119 0.000016821 0.000035358 25 6 0.000018280 -0.000045915 -0.000096768 26 6 -0.000037455 -0.000004404 0.000177444 27 6 -0.000048551 -0.000375284 -0.000103969 28 6 -0.000193367 0.000293779 0.000807171 29 6 0.000181085 0.000175363 -0.000293439 30 6 -0.000063796 0.000149394 0.000098054 31 6 -0.009076915 0.013053877 0.028453651 32 1 0.000010516 0.000037609 -0.000034320 33 1 -0.000006521 0.000017339 -0.000035844 34 1 -0.000017385 0.000006364 0.000012457 35 1 0.000031957 0.000034364 0.000019425 36 1 0.000066085 -0.000056812 0.000004649 37 1 -0.000002881 0.000005658 0.000013796 38 1 0.000001271 0.000011904 -0.000009198 39 1 0.000010178 0.000020758 0.000010659 40 1 -0.000010699 -0.000012074 0.000019292 41 1 0.000006706 -0.000019041 -0.000000909 42 1 0.000006868 0.000018602 -0.000049977 43 1 0.000029310 0.000001461 -0.000050173 ------------------------------------------------------------------- Cartesian Forces: Max 0.029125202 RMS 0.004104982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033314440 RMS 0.002169442 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329333 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29225 R2 3.23930 -0.00004 0.00000 -0.00006 -0.00006 3.23924 R3 2.53849 -0.00001 0.00000 -0.00001 -0.00001 2.53848 R4 2.55203 -0.00001 0.00000 -0.00001 -0.00001 2.55202 R5 1.84825 -0.00000 0.00000 -0.00001 -0.00001 1.84824 R6 2.59829 0.00001 0.00000 0.00002 0.00002 2.59831 R7 2.56066 0.00001 0.00000 0.00001 0.00001 2.56067 R8 2.50053 0.00000 0.00000 0.00000 0.00000 2.50053 R9 2.55985 0.00001 0.00000 0.00001 0.00001 2.55986 R10 2.49621 -0.00001 0.00000 -0.00001 -0.00001 2.49620 R11 2.53252 -0.00000 0.00000 -0.00001 -0.00001 2.53251 R12 2.74546 0.00001 0.00000 0.00001 0.00001 2.74546 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60226 -0.00001 0.00000 -0.00002 -0.00002 2.60224 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04004 0.00000 0.00000 0.00000 0.00000 2.04004 R18 2.86830 -0.00000 0.00000 -0.00001 -0.00001 2.86829 R19 2.05226 0.00000 0.00000 0.00001 0.00001 2.05226 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98344 -0.00007 0.00000 -0.00010 -0.00010 2.98334 R22 2.77208 -0.00002 0.00000 -0.00003 -0.00003 2.77205 R23 2.78926 0.00000 0.00000 0.00001 0.00001 2.78927 R24 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R25 2.99806 0.00005 0.00000 0.00008 0.00008 2.99814 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 R28 2.73220 -0.00000 0.00000 -0.00001 -0.00001 2.73220 R29 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53099 -0.00001 0.00000 -0.00001 -0.00001 2.53098 R32 2.79186 -0.00002 0.00000 -0.00003 -0.00003 2.79184 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58422 0.00001 0.00000 0.00001 0.00001 2.58423 R35 2.04108 0.00000 0.00000 0.00001 0.00001 2.04109 R36 2.78923 -0.00007 0.00000 -0.00010 -0.00010 2.78913 R37 2.64675 0.00010 0.00000 0.00015 0.00015 2.64691 R38 2.64567 0.00010 0.00000 0.00015 0.00015 2.64582 R39 2.61831 -0.00014 0.00000 -0.00021 -0.00021 2.61810 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64509 0.00025 0.00000 0.00038 0.00038 2.64547 R42 2.04831 -0.00001 0.00000 -0.00001 -0.00001 2.04829 R43 2.64387 0.00026 0.00000 0.00039 0.00039 2.64426 R44 2.71265 -0.00072 0.00000 -0.00108 -0.00108 2.71157 R45 2.61935 -0.00014 0.00000 -0.00021 -0.00021 2.61914 R46 2.04853 -0.00001 0.00000 -0.00001 -0.00001 2.04852 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55429 0.00000 0.00000 0.00000 0.00000 1.55429 A2 1.86623 0.00004 0.00000 0.00006 0.00006 1.86630 A3 1.79432 -0.00001 0.00000 -0.00001 -0.00001 1.79431 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91048 A6 2.09497 0.00001 0.00000 0.00001 0.00001 2.09499 A7 2.27745 -0.00001 0.00000 -0.00001 -0.00001 2.27744 A8 1.94940 -0.00002 0.00000 -0.00003 -0.00003 1.94937 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15945 -0.00005 0.00000 -0.00008 -0.00008 2.15938 A11 2.12350 0.00005 0.00000 0.00007 0.00007 2.12357 A12 1.92601 0.00000 0.00000 0.00001 0.00001 1.92601 A13 2.21337 -0.00004 0.00000 -0.00006 -0.00006 2.21331 A14 2.14381 0.00004 0.00000 0.00005 0.00005 2.14386 A15 1.92385 0.00001 0.00000 0.00001 0.00001 1.92386 A16 1.89107 -0.00003 0.00000 -0.00005 -0.00005 1.89102 A17 1.90575 -0.00004 0.00000 -0.00005 -0.00005 1.90570 A18 1.96261 0.00003 0.00000 0.00005 0.00005 1.96266 A19 1.87478 0.00003 0.00000 0.00004 0.00004 1.87482 A20 1.90517 0.00000 0.00000 0.00001 0.00001 1.90517 A21 1.97618 -0.00005 0.00000 -0.00007 -0.00007 1.97610 A22 2.00300 0.00001 0.00000 0.00002 0.00002 2.00302 A23 2.00853 0.00000 0.00000 0.00000 0.00000 2.00853 A24 2.11318 0.00003 0.00000 0.00005 0.00005 2.11323 A25 2.11419 0.00001 0.00000 0.00001 0.00001 2.11419 A26 2.02373 -0.00003 0.00000 -0.00005 -0.00005 2.02368 A27 2.16517 0.00002 0.00000 0.00004 0.00004 2.16520 A28 1.95413 0.00001 0.00000 0.00001 0.00001 1.95414 A29 2.07667 -0.00002 0.00000 -0.00002 -0.00002 2.07665 A30 2.09256 0.00002 0.00000 0.00003 0.00003 2.09259 A31 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A32 2.08347 0.00002 0.00000 0.00002 0.00002 2.08349 A33 2.10195 -0.00001 0.00000 -0.00002 -0.00002 2.10193 A34 2.10709 -0.00001 0.00000 -0.00001 -0.00001 2.10708 A35 2.07533 0.00001 0.00000 0.00002 0.00002 2.07534 A36 2.08468 -0.00001 0.00000 -0.00001 -0.00001 2.08467 A37 2.04535 0.00001 0.00000 0.00001 0.00001 2.04537 A38 2.05933 0.00005 0.00000 0.00007 0.00007 2.05939 A39 2.16538 -0.00006 0.00000 -0.00008 -0.00008 2.16530 A40 2.11418 -0.00000 0.00000 -0.00000 -0.00000 2.11418 A41 2.05790 -0.00002 0.00000 -0.00002 -0.00002 2.05787 A42 2.10959 0.00002 0.00000 0.00003 0.00003 2.10962 A43 2.11172 -0.00001 0.00000 -0.00001 -0.00001 2.11171 A44 2.19250 0.00002 0.00000 0.00003 0.00003 2.19253 A45 2.02724 -0.00000 0.00000 -0.00000 -0.00000 2.02724 A46 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A47 1.92541 0.00004 0.00000 0.00005 0.00005 1.92546 A48 1.94686 -0.00002 0.00000 -0.00003 -0.00003 1.94683 A49 1.99230 0.00001 0.00000 0.00002 0.00002 1.99231 A50 2.19535 -0.00001 0.00000 -0.00001 -0.00001 2.19534 A51 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A52 1.93174 -0.00001 0.00000 -0.00002 -0.00002 1.93172 A53 2.10191 0.00002 0.00000 0.00003 0.00003 2.10194 A54 2.24948 -0.00001 0.00000 -0.00002 -0.00002 2.24947 A55 1.99701 0.00002 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20785 -0.00000 0.00000 -0.00000 -0.00000 2.20785 A58 2.11821 -0.00003 0.00000 -0.00004 -0.00004 2.11817 A59 2.08801 -0.00005 0.00000 -0.00008 -0.00008 2.08794 A60 2.07696 0.00008 0.00000 0.00012 0.00012 2.07708 A61 2.10751 0.00001 0.00000 0.00001 0.00001 2.10752 A62 2.10295 -0.00001 0.00000 -0.00002 -0.00002 2.10293 A63 2.07267 0.00001 0.00000 0.00001 0.00001 2.07268 A64 2.08856 -0.00007 0.00000 -0.00011 -0.00011 2.08845 A65 2.09865 0.00006 0.00000 0.00009 0.00009 2.09873 A66 2.09597 0.00001 0.00000 0.00002 0.00002 2.09599 A67 2.09720 0.00005 0.00000 0.00007 0.00007 2.09727 A68 2.09267 -0.00004 0.00000 -0.00005 -0.00005 2.09261 A69 2.09332 -0.00001 0.00000 -0.00002 -0.00002 2.09330 A70 2.08828 -0.00006 0.00000 -0.00010 -0.00010 2.08819 A71 2.09580 0.00001 0.00000 0.00001 0.00001 2.09582 A72 2.09910 0.00005 0.00000 0.00008 0.00008 2.09918 A73 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A74 2.08034 -0.00002 0.00000 -0.00002 -0.00002 2.08032 A75 2.09501 0.00002 0.00000 0.00002 0.00002 2.09503 A76 3.14344 -0.00015 0.00000 -0.00022 -0.00022 3.14322 A77 3.13931 0.00013 0.00000 0.00020 0.00020 3.13951 D1 0.00696 -0.00002 0.00000 -0.00003 -0.00003 0.00692 D2 3.13286 -0.00002 0.00000 -0.00003 -0.00003 3.13284 D3 -0.00785 0.00002 0.00000 0.00003 0.00003 -0.00782 D4 3.12371 0.00000 0.00000 0.00001 0.00001 3.12372 D5 -0.84746 -0.00002 0.00000 -0.00002 -0.00002 -0.84748 D6 1.67875 -0.00001 0.00000 -0.00001 -0.00001 1.67874 D7 2.89991 0.00004 0.00000 0.00007 0.00007 2.89997 D8 -0.00799 0.00000 0.00000 0.00001 0.00001 -0.00799 D9 3.13504 -0.00002 0.00000 -0.00004 -0.00004 3.13500 D10 0.00644 0.00003 0.00000 0.00004 0.00004 0.00648 D11 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D12 -0.00170 0.00005 0.00000 0.00008 0.00008 -0.00162 D13 3.11730 0.00003 0.00000 0.00004 0.00004 3.11734 D14 0.00612 -0.00003 0.00000 -0.00005 -0.00005 0.00607 D15 -3.13688 -0.00001 0.00000 -0.00001 -0.00001 -3.13689 D16 -0.00319 -0.00005 0.00000 -0.00008 -0.00008 -0.00327 D17 3.13646 -0.00002 0.00000 -0.00004 -0.00004 3.13642 D18 -3.11906 -0.00002 0.00000 -0.00004 -0.00004 -3.11910 D19 0.02059 0.00000 0.00000 0.00000 0.00000 0.02059 D20 -0.84388 0.00003 0.00000 0.00004 0.00004 -0.84383 D21 -2.99824 0.00001 0.00000 0.00001 0.00001 -2.99823 D22 1.21172 0.00004 0.00000 0.00007 0.00007 1.21178 D23 2.26970 -0.00000 0.00000 -0.00000 -0.00000 2.26970 D24 0.11534 -0.00002 0.00000 -0.00003 -0.00003 0.11531 D25 -1.95789 0.00001 0.00000 0.00002 0.00002 -1.95787 D26 -0.00398 0.00002 0.00000 0.00003 0.00003 -0.00396 D27 -3.13087 0.00002 0.00000 0.00002 0.00002 -3.13085 D28 -0.00233 -0.00000 0.00000 -0.00001 -0.00001 -0.00234 D29 -3.13502 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D30 1.17788 0.00002 0.00000 0.00003 0.00003 1.17790 D31 -1.30510 0.00002 0.00000 0.00003 0.00003 -1.30507 D32 -2.61034 -0.00005 0.00000 -0.00007 -0.00007 -2.61041 D33 -2.99316 0.00000 0.00000 0.00000 0.00000 -2.99316 D34 0.80705 0.00000 0.00000 0.00000 0.00000 0.80705 D35 -0.49819 -0.00007 0.00000 -0.00010 -0.00010 -0.49829 D36 -0.89673 0.00004 0.00000 0.00006 0.00006 -0.89667 D37 2.90348 0.00004 0.00000 0.00007 0.00007 2.90354 D38 1.59824 -0.00002 0.00000 -0.00004 -0.00004 1.59820 D39 -0.03264 0.00001 0.00000 0.00002 0.00002 -0.03262 D40 -2.58435 0.00002 0.00000 0.00002 0.00002 -2.58433 D41 2.44100 -0.00001 0.00000 -0.00002 -0.00002 2.44099 D42 -0.11071 -0.00001 0.00000 -0.00001 -0.00001 -0.11072 D43 0.08377 -0.00005 0.00000 -0.00008 -0.00008 0.08369 D44 2.68037 -0.00006 0.00000 -0.00008 -0.00008 2.68029 D45 -2.40012 0.00003 0.00000 0.00005 0.00005 -2.40007 D46 0.19648 0.00003 0.00000 0.00004 0.00004 0.19652 D47 -2.87330 -0.00000 0.00000 -0.00001 -0.00001 -2.87330 D48 0.28402 0.00000 0.00000 0.00000 0.00000 0.28403 D49 -0.25176 -0.00000 0.00000 -0.00000 -0.00000 -0.25176 D50 2.90556 0.00001 0.00000 0.00001 0.00001 2.90557 D51 2.31221 0.00002 0.00000 0.00003 0.00003 2.31224 D52 -0.81365 0.00002 0.00000 0.00004 0.00004 -0.81362 D53 0.01638 -0.00001 0.00000 -0.00001 -0.00001 0.01637 D54 3.06310 -0.00001 0.00000 -0.00002 -0.00002 3.06308 D55 -2.55559 0.00001 0.00000 0.00002 0.00002 -2.55558 D56 0.49113 0.00000 0.00000 0.00001 0.00001 0.49113 D57 1.16951 0.00000 0.00000 0.00000 0.00000 1.16951 D58 -2.06696 -0.00000 0.00000 -0.00001 -0.00001 -2.06696 D59 -0.23658 -0.00005 0.00000 -0.00007 -0.00007 -0.23665 D60 -2.57282 -0.00006 0.00000 -0.00009 -0.00009 -2.57290 D61 2.28120 -0.00003 0.00000 -0.00005 -0.00005 2.28116 D62 -0.05503 -0.00004 0.00000 -0.00006 -0.00006 -0.05510 D63 3.12825 0.00001 0.00000 0.00002 0.00002 3.12827 D64 -0.20714 0.00000 0.00000 0.00000 0.00000 -0.20714 D65 -0.02924 0.00001 0.00000 0.00001 0.00001 -0.02923 D66 2.91855 -0.00001 0.00000 -0.00001 -0.00001 2.91855 D67 -2.85037 -0.00001 0.00000 -0.00002 -0.00002 -2.85039 D68 0.45740 0.00000 0.00000 0.00001 0.00001 0.45741 D69 0.48148 -0.00000 0.00000 -0.00000 -0.00000 0.48148 D70 -2.49393 0.00002 0.00000 0.00003 0.00003 -2.49390 D71 -0.24887 0.00000 0.00000 0.00000 0.00000 -0.24887 D72 2.71547 -0.00001 0.00000 -0.00001 -0.00001 2.71546 D73 2.79752 -0.00001 0.00000 -0.00002 -0.00002 2.79750 D74 -0.24639 -0.00001 0.00000 -0.00001 -0.00001 -0.24640 D75 -0.05635 0.00002 0.00000 0.00003 0.00003 -0.05632 D76 3.06871 0.00003 0.00000 0.00004 0.00004 3.06875 D77 1.28157 -0.00001 0.00000 -0.00002 -0.00002 1.28155 D78 -1.87656 -0.00001 0.00000 -0.00001 -0.00001 -1.87657 D79 -2.67399 0.00002 0.00000 0.00003 0.00003 -2.67396 D80 0.45106 0.00002 0.00000 0.00004 0.00004 0.45110 D81 0.00752 -0.00001 0.00000 -0.00002 -0.00002 0.00750 D82 3.13944 -0.00001 0.00000 -0.00002 -0.00002 3.13942 D83 -3.12296 0.00000 0.00000 0.00001 0.00001 -3.12296 D84 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D85 -2.96044 0.00001 0.00000 0.00001 0.00001 -2.96042 D86 0.18187 0.00001 0.00000 0.00001 0.00001 0.18188 D87 0.19123 0.00001 0.00000 0.00002 0.00002 0.19125 D88 -2.94964 0.00001 0.00000 0.00001 0.00001 -2.94963 D89 -3.13230 0.00000 0.00000 0.00000 0.00000 -3.13230 D90 0.02135 -0.00000 0.00000 -0.00001 -0.00001 0.02134 D91 0.00858 0.00000 0.00000 0.00001 0.00001 0.00859 D92 -3.12096 -0.00000 0.00000 -0.00000 -0.00000 -3.12096 D93 3.13393 0.00001 0.00000 0.00001 0.00001 3.13395 D94 -0.00598 -0.00000 0.00000 -0.00001 -0.00001 -0.00598 D95 -0.00696 0.00001 0.00000 0.00001 0.00001 -0.00695 D96 3.13631 -0.00001 0.00000 -0.00001 -0.00001 3.13631 D97 -0.00439 -0.00001 0.00000 -0.00001 -0.00001 -0.00440 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D100 -0.01057 0.00000 0.00000 0.00001 0.00001 -0.01057 D101 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13441 -0.00000 0.00000 -0.00001 -0.00001 3.13440 D104 -0.00412 -0.00001 0.00000 -0.00001 -0.00001 -0.00413 D105 0.00312 0.00001 0.00000 0.00001 0.00001 0.00313 D106 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D107 -3.14154 0.00001 0.00000 0.00002 0.00002 -3.14152 D108 -0.00153 0.00000 0.00000 0.00001 0.00001 -0.00152 D109 0.00118 -0.00001 0.00000 -0.00002 -0.00002 0.00116 D110 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D111 -3.13882 -0.00000 0.00000 -0.00001 -0.00001 -3.13883 D112 0.00107 0.00001 0.00000 0.00001 0.00001 0.00108 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.043774 0.000006 NO RMS Displacement 0.003293 0.000004 NO Predicted change in Energy=-3.245946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724032 5.242905 7.313392 2 9 0 -1.080078 8.009152 3.877581 3 9 0 3.941330 9.709969 4.072351 4 8 0 3.115879 5.632805 4.852412 5 1 0 3.285340 5.417844 3.913448 6 7 0 5.202635 7.490388 0.929413 7 7 0 4.352425 6.049473 2.436870 8 7 0 4.957025 7.086755 3.064167 9 7 0 2.066612 7.505394 8.474884 10 7 0 -0.531081 9.407449 15.365886 11 6 0 4.523270 6.340814 1.159847 12 6 0 5.453502 7.932729 2.151020 13 6 0 4.961259 7.156320 4.515331 14 6 0 3.563488 6.916782 5.056331 15 6 0 2.448476 8.029788 4.954797 16 6 0 1.092405 7.556354 4.614862 17 6 0 0.152994 8.430185 4.204282 18 6 0 0.393129 9.849150 4.343044 19 6 0 1.682279 10.263060 4.326514 20 6 0 2.690648 9.393618 4.471710 21 6 0 3.117358 7.539499 6.307329 22 6 0 2.336476 6.872922 7.369657 23 6 0 1.064298 5.466969 8.879533 24 6 0 1.344879 6.721157 9.346853 25 6 0 0.942856 7.282258 10.651440 26 6 0 0.400441 6.472397 11.657333 27 6 0 0.017176 7.014330 12.873416 28 6 0 0.178386 8.385994 13.102174 29 6 0 0.725511 9.205051 12.108296 30 6 0 1.103400 8.651627 10.895082 31 6 0 -0.215078 8.952349 14.360492 32 1 0 4.145197 5.700282 0.376447 33 1 0 5.976932 8.838918 2.416079 34 1 0 0.857275 6.504708 4.712825 35 1 0 -0.448567 10.486255 4.609868 36 1 0 3.760642 8.314042 6.712006 37 1 0 0.506283 4.674737 9.356603 38 1 0 0.283215 5.405851 11.501440 39 1 0 -0.400584 6.379844 13.646568 40 1 0 0.851054 10.266787 12.287405 41 1 0 1.527198 9.279916 10.121013 42 1 0 5.360170 8.122446 4.810103 43 1 0 5.604916 6.366724 4.910897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226849 0.000000 3 F 5.947724 5.305209 0.000000 4 O 2.854064 4.919693 4.232390 0.000000 5 H 3.745385 5.076716 4.344871 0.978048 0.000000 6 N 7.609668 6.959403 4.049135 4.816128 4.108031 7 N 5.598167 5.952149 4.030264 2.745452 1.928188 8 N 5.648712 6.161093 2.988197 2.949849 2.510194 9 N 2.566180 5.593802 5.268493 4.210683 5.162350 10 N 9.341928 11.586103 12.150634 11.750803 12.713786 11 C 6.848888 6.447243 4.491385 4.014607 3.157003 12 C 6.913335 6.758293 3.022708 4.248724 3.759219 13 C 4.687211 6.134477 2.785249 2.416640 2.488627 14 C 3.358540 4.913799 2.985444 1.374966 1.905350 15 C 3.722165 3.689378 2.414607 2.490269 2.933769 16 C 3.610134 2.338438 3.612305 2.801949 3.142319 17 C 4.721597 1.343305 4.000843 4.126027 4.355500 18 C 5.640192 2.402621 3.561232 5.044838 5.309041 19 C 5.841673 3.593363 2.339620 4.875556 5.120210 20 C 5.122297 4.060555 1.350470 3.803876 4.058583 21 C 2.868426 4.872650 3.222576 2.398389 3.203171 22 C 1.742185 5.015820 4.636444 2.912367 3.868200 23 C 1.714133 6.006710 7.027756 4.522630 5.440353 24 C 2.542430 6.119827 6.595068 4.951863 5.914888 25 C 3.988955 7.106743 7.626862 6.408700 7.373181 26 C 4.704611 8.067099 8.975060 7.374649 8.330814 27 C 6.079899 9.116945 10.006208 8.709022 9.670092 28 C 6.765946 9.317663 9.871694 9.179732 10.143754 29 C 6.299742 8.510875 8.670227 8.433425 9.383560 30 C 4.983279 7.377375 7.464823 7.048206 7.997588 31 C 8.196446 10.560741 11.121850 10.607460 11.570928 32 H 7.361552 6.700173 5.457000 4.593290 3.650959 33 H 7.416343 7.254370 2.765076 4.939687 4.603317 34 H 3.017675 2.591201 4.493918 2.425076 2.777729 35 H 6.286648 2.659152 4.490294 6.026614 6.333708 36 H 3.733809 5.617783 2.991494 3.326085 4.055342 37 H 2.445493 6.607159 8.066996 5.292978 6.156566 38 H 4.431958 8.170617 9.332663 7.230841 8.160302 39 H 6.776115 9.927208 11.027582 9.500566 10.452038 40 H 7.123362 8.919155 8.794712 9.048886 9.978033 41 H 4.921274 6.884270 6.526813 6.601778 7.519343 42 H 5.270647 6.508397 2.253356 3.352155 3.524738 43 H 4.700661 6.960924 3.827266 2.595643 2.697352 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.186416 1.354620 0.000000 9 N 8.171230 6.618328 6.148627 0.000000 10 N 15.651274 14.222661 13.668841 7.606032 0.000000 11 C 1.355048 1.320930 2.090695 7.803921 15.387081 12 C 1.323224 2.200166 1.340149 7.186439 14.581589 13 C 3.609525 2.432240 1.452837 4.917204 12.368020 14 C 4.477419 2.869882 2.437120 3.778043 11.369074 15 C 4.907144 3.726476 3.279727 3.579361 10.916340 16 C 5.520948 4.200246 4.190521 3.981388 11.029360 17 C 6.091540 5.140696 5.116970 4.770243 11.225168 18 C 6.352006 5.809222 5.485936 5.036452 11.070335 19 C 5.623248 5.334299 4.733540 4.996140 11.291535 20 C 4.741333 4.252691 3.526934 4.469923 11.360581 21 C 5.768256 4.327358 3.755989 2.409051 9.942726 22 C 7.076219 5.392078 5.044824 1.301682 8.864896 23 C 9.188278 7.256652 7.183002 2.307282 7.755346 24 C 9.291248 7.566000 7.256267 1.377046 6.853039 25 C 10.616348 8.979091 8.585947 2.459677 5.377260 26 C 11.797696 10.040616 9.745891 3.737805 4.820335 27 C 13.029767 11.342259 10.983111 4.877337 3.498573 28 C 13.199291 11.688911 11.193078 5.074708 2.582849 29 C 12.163558 10.800401 10.207310 4.229547 3.497410 30 C 10.838208 9.427020 8.866932 2.845871 4.819843 31 C 14.556195 13.094332 12.563361 6.476122 1.147951 32 H 2.151377 2.100052 3.131327 8.553574 16.133627 33 H 2.151336 3.228073 2.128451 7.333349 14.504308 34 H 5.845334 4.195627 4.456995 4.076390 11.128394 35 H 7.379502 6.888866 6.570100 5.490902 10.810298 36 H 6.016322 4.873938 4.030422 2.575148 9.721320 37 H 10.049932 8.035261 8.075995 3.350324 7.719207 38 H 11.845410 9.956865 9.790686 4.092509 5.622259 39 H 13.941141 12.180213 11.882378 5.839540 3.484175 40 H 12.475922 11.272904 10.584882 4.861912 3.482213 41 H 10.059660 8.801348 8.146947 2.479846 5.635731 42 H 3.934980 3.308323 2.069656 4.965773 12.156588 43 H 4.156521 2.791092 2.085335 5.149580 12.498130 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480827 2.536747 0.000000 14 C 4.054073 3.611805 1.517836 0.000000 15 C 4.643173 4.111055 2.696323 1.578716 0.000000 16 C 5.018516 5.023081 3.890754 2.590405 1.476016 17 C 5.721309 5.706027 4.983864 3.827250 2.448025 18 C 6.284841 5.838238 5.305548 4.377069 2.812254 19 C 5.786452 4.938152 4.520974 3.907577 2.443215 20 C 4.862773 3.892707 3.187960 2.690418 1.466987 21 C 5.469005 4.784047 2.599626 1.466903 1.586547 22 C 6.605070 6.170350 3.888056 2.618961 2.680006 23 C 8.504214 8.403450 6.089866 4.792158 4.887489 24 C 8.790558 8.374289 6.050717 4.834157 4.713873 25 C 10.188033 9.645008 7.335888 6.189227 5.939481 26 C 11.278840 10.864437 8.501588 7.333182 7.179408 27 C 12.568461 12.056819 9.711936 8.584443 8.345472 28 C 12.871673 12.163884 9.905647 8.851728 8.465220 29 C 11.937143 11.095948 8.932636 7.938546 7.451336 30 C 10.574033 9.792794 7.603962 6.569074 6.122328 31 C 14.266362 13.499764 11.267093 10.246390 9.818999 32 H 1.080247 3.137608 4.462775 4.870274 5.409875 33 H 3.151472 1.079544 2.875689 4.060819 4.421513 34 H 5.107841 5.452284 4.160083 2.758875 2.217283 35 H 7.335291 6.884828 6.353238 5.388604 3.813930 36 H 5.941524 4.879936 2.758113 2.175423 2.211417 37 H 9.278945 9.327911 7.031570 5.732853 5.865525 38 H 11.216095 10.979406 8.588013 7.388000 7.377801 39 H 13.422521 12.993437 10.617522 9.475988 9.294426 40 H 12.358033 11.374386 9.325981 8.418329 7.830904 41 H 9.895315 8.986188 6.908409 5.948267 5.394568 42 H 4.147166 2.667476 1.086011 2.177687 2.916759 43 H 3.903974 3.176826 1.092807 2.119232 3.568029 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412423 1.445815 0.000000 19 C 2.785202 2.390206 1.354068 0.000000 20 C 2.439347 2.727528 2.345774 1.339335 0.000000 21 C 2.639160 3.742137 4.076068 3.660720 2.643736 22 C 3.098982 4.148766 4.668503 4.602361 3.857129 23 C 4.749078 5.609732 6.343005 6.641865 6.123111 24 C 4.811761 5.548640 5.977314 6.153269 5.720154 25 C 6.044648 6.596018 6.832788 7.031117 6.760301 26 C 7.158923 7.709872 8.056137 8.351835 8.087753 27 C 8.345875 8.785043 8.996933 9.293888 9.132203 28 C 8.576608 8.898038 8.883091 9.099301 9.044980 29 C 7.681431 7.962514 7.799006 7.911443 7.887634 30 C 6.375022 6.761591 6.698339 6.788070 6.658048 31 C 9.931547 10.176282 10.075884 10.295564 10.316296 32 H 5.543347 6.167850 6.857478 6.518277 5.703299 33 H 5.508014 6.105980 5.992713 4.911414 3.915734 34 H 1.082055 2.112366 3.396685 3.867180 3.430044 35 H 3.310429 2.180321 1.088830 2.161159 3.326802 36 H 3.477297 4.395144 4.394164 3.716024 2.707267 37 H 5.579549 6.385500 7.205771 7.610133 7.134526 38 H 7.259781 7.900131 8.426009 8.776641 8.432979 39 H 9.229568 9.678177 9.961006 10.309272 10.139851 40 H 8.140799 8.318489 7.968500 8.004170 8.076609 41 H 5.785967 6.133366 5.915663 5.879357 5.768983 42 H 4.309570 5.251324 5.279313 4.282870 2.976027 43 H 4.676068 5.872022 6.293844 5.559679 4.224682 21 22 23 24 25 21 C 0.000000 22 C 1.477377 0.000000 23 C 3.889302 2.423812 0.000000 24 C 3.612488 2.217116 1.367516 0.000000 25 C 4.864764 3.588848 2.539621 1.475942 0.000000 26 C 6.094496 4.721527 3.027831 2.508418 1.400682 27 C 7.280139 5.974154 4.409296 3.779602 2.421951 28 C 7.451444 6.309397 5.209246 4.270225 2.794413 29 C 6.492012 5.521661 4.951055 3.765490 2.422149 30 C 5.132283 4.136773 3.769087 2.486371 1.400110 31 C 8.829196 7.726980 6.620089 5.705108 4.229312 32 H 6.294008 7.317892 9.047035 9.452626 10.878102 33 H 5.000748 6.454146 8.790919 8.600957 9.776823 34 H 2.953170 3.063066 4.298978 4.664635 5.989912 35 H 4.927532 5.331892 6.761067 6.311215 6.978699 36 H 1.085124 2.130160 4.480432 3.913517 4.952134 37 H 4.931799 3.482754 1.080096 2.211599 2.943869 38 H 6.289961 4.841468 2.736462 2.738504 2.162991 39 H 8.221019 6.865438 5.069896 4.653030 3.404406 40 H 6.952376 6.157032 5.890443 4.632731 3.404735 41 H 4.483508 3.744130 4.036596 2.679517 2.147893 42 H 2.758934 4.153956 6.485857 6.218382 7.371553 43 H 3.084375 4.121218 6.097282 6.160458 7.451633 26 27 28 29 30 26 C 0.000000 27 C 1.385440 0.000000 28 C 2.408055 1.399922 0.000000 29 C 2.788627 2.426192 1.399283 0.000000 30 C 2.413343 2.788267 2.407793 1.385990 0.000000 31 C 3.719690 2.453824 1.434899 2.453763 3.719931 32 H 11.911244 13.226546 13.597527 12.712747 11.340398 33 H 11.049816 12.173895 12.166384 11.029531 9.781609 34 H 6.959592 8.219533 8.624459 7.874149 6.549056 35 H 8.154669 8.975378 8.770600 7.697166 6.728920 36 H 6.256106 7.325692 7.326116 6.255067 4.967194 37 H 2.921667 4.252163 5.283014 5.305056 4.305708 38 H 1.084234 2.130797 3.384462 3.872702 3.402270 39 H 2.146454 1.083910 2.157825 3.408250 3.872163 40 H 3.872653 3.408407 2.157247 1.084031 2.147320 41 H 3.392937 3.871533 3.392007 2.144202 1.083297 42 H 8.614298 9.736145 9.781553 8.712963 7.444937 43 H 8.521275 9.749048 10.031037 9.146981 7.829106 31 32 33 34 35 31 C 0.000000 32 H 15.004714 0.000000 33 H 13.454473 4.167299 0.000000 34 H 10.010912 5.501064 6.077374 0.000000 35 H 9.873299 7.869565 6.986663 4.191485 0.000000 36 H 8.643675 6.864323 4.862348 3.962317 5.182174 37 H 6.622478 9.743543 9.769303 5.003665 7.564190 38 H 4.582588 11.779944 11.258248 6.900893 8.593007 39 H 2.676169 14.043576 13.147001 9.022725 9.926070 40 H 2.676206 13.174796 11.214121 8.457395 7.789849 41 H 4.595216 10.706272 8.908458 6.115478 5.977593 42 H 11.089728 5.196185 2.573923 4.785667 6.274481 43 H 11.395290 4.810006 3.531892 4.753775 7.328425 36 37 38 39 40 36 H 0.000000 37 H 5.552412 0.000000 38 H 6.594600 2.276975 0.000000 39 H 8.315352 4.704635 2.453123 0.000000 40 H 6.585133 6.322933 4.956700 4.303748 0.000000 41 H 4.188378 4.778520 4.296679 4.955431 2.474740 42 H 2.492476 7.491167 8.827761 10.691402 8.991127 43 H 3.230695 6.973032 8.525201 10.600856 9.603258 41 42 43 41 H 0.000000 42 H 6.651104 0.000000 43 H 7.229093 1.775562 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257990 0.0643726 0.0619987 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2894278535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2552745142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000083 0.000177 -0.000796 Rot= 1.000000 -0.000015 -0.000002 -0.000001 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1217 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2211 208. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464332 A.U. after 11 cycles NFock= 11 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 -0.000003460 0.000012202 -0.000025924 2 9 -0.000003475 -0.000006572 0.000011295 3 9 0.000000127 -0.000013024 -0.000003718 4 8 0.000070192 -0.000022569 0.000005015 5 1 0.000005298 -0.000014371 0.000011266 6 7 0.000039918 -0.000001407 -0.000028428 7 7 -0.000096267 0.000078913 -0.000008226 8 7 0.000127497 -0.000074056 -0.000014671 9 7 -0.000029717 0.000006138 -0.000016906 10 7 -0.008265408 0.011906786 0.026503552 11 6 0.000022567 -0.000068282 0.000048190 12 6 -0.000073378 0.000025005 0.000049078 13 6 -0.000026482 -0.000069445 0.000135989 14 6 -0.000201597 0.000224210 -0.000090624 15 6 0.000037149 0.000058003 -0.000030350 16 6 0.000042266 -0.000062444 -0.000026576 17 6 0.000014459 0.000006077 -0.000029613 18 6 -0.000037464 -0.000055263 -0.000036258 19 6 -0.000010539 0.000017382 0.000021509 20 6 -0.000032040 0.000020346 0.000012708 21 6 0.000036632 -0.000119845 0.000082065 22 6 0.000011001 0.000013286 -0.000003396 23 6 0.000027255 0.000000614 -0.000013450 24 6 -0.000003312 -0.000028427 0.000012314 25 6 -0.000020292 0.000021933 0.000049907 26 6 0.000065095 -0.000000298 -0.000074290 27 6 0.000030821 0.000306089 0.000010367 28 6 0.000241681 -0.000318713 -0.000584872 29 6 -0.000095166 -0.000234006 0.000205201 30 6 -0.000032283 -0.000044648 -0.000079774 31 6 0.008039554 -0.011608949 -0.025979015 32 1 0.000007770 0.000031724 -0.000028189 33 1 -0.000007251 0.000015447 -0.000029214 34 1 -0.000014372 0.000005890 0.000014907 35 1 0.000025948 0.000028325 0.000017390 36 1 0.000064536 -0.000050143 -0.000003192 37 1 -0.000001043 0.000011050 0.000012085 38 1 0.000008649 -0.000008009 -0.000035376 39 1 0.000001419 0.000010286 0.000026349 40 1 -0.000008551 0.000008089 0.000024855 41 1 0.000012510 -0.000027464 -0.000022213 42 1 0.000003849 0.000018084 -0.000045749 43 1 0.000025902 0.000002053 -0.000044021 ------------------------------------------------------------------- Cartesian Forces: Max 0.026503552 RMS 0.003722775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208298 RMS 0.001967153 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00330318 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23924 0.00002 0.00000 0.00004 0.00004 3.23928 R3 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R4 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R5 1.84824 -0.00001 0.00000 -0.00001 -0.00001 1.84823 R6 2.59831 0.00001 0.00000 0.00002 0.00002 2.59833 R7 2.56067 0.00001 0.00000 0.00001 0.00001 2.56068 R8 2.50053 0.00000 0.00000 0.00000 0.00000 2.50054 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49620 -0.00000 0.00000 -0.00001 -0.00001 2.49619 R11 2.53251 -0.00000 0.00000 -0.00001 -0.00001 2.53251 R12 2.74546 0.00001 0.00000 0.00002 0.00002 2.74548 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60224 0.00002 0.00000 0.00003 0.00003 2.60226 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04004 0.00000 0.00000 0.00000 0.00000 2.04004 R18 2.86829 -0.00000 0.00000 -0.00000 -0.00000 2.86829 R19 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R21 2.98334 -0.00006 0.00000 -0.00010 -0.00010 2.98324 R22 2.77205 -0.00001 0.00000 -0.00002 -0.00002 2.77202 R23 2.78927 -0.00000 0.00000 -0.00000 -0.00000 2.78926 R24 2.77220 -0.00001 0.00000 -0.00001 -0.00001 2.77219 R25 2.99814 0.00005 0.00000 0.00009 0.00009 2.99823 R26 2.54563 0.00000 0.00000 0.00001 0.00001 2.54564 R27 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 R28 2.73220 -0.00000 0.00000 -0.00001 -0.00001 2.73219 R29 2.55882 0.00000 0.00000 0.00001 0.00001 2.55883 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R32 2.79184 0.00000 0.00000 0.00000 0.00000 2.79184 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58423 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78913 0.00005 0.00000 0.00009 0.00009 2.78922 R37 2.64691 -0.00009 0.00000 -0.00015 -0.00015 2.64676 R38 2.64582 -0.00008 0.00000 -0.00014 -0.00014 2.64569 R39 2.61810 0.00011 0.00000 0.00019 0.00019 2.61829 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64547 -0.00022 0.00000 -0.00037 -0.00037 2.64510 R42 2.04829 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71157 0.00064 0.00000 0.00106 0.00106 2.71263 R45 2.61914 0.00011 0.00000 0.00019 0.00019 2.61933 R46 2.04852 0.00001 0.00000 0.00002 0.00002 2.04854 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55429 -0.00000 0.00000 -0.00001 -0.00001 1.55428 A2 1.86630 0.00003 0.00000 0.00004 0.00004 1.86634 A3 1.79431 -0.00001 0.00000 -0.00001 -0.00001 1.79430 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91048 A6 2.09499 0.00001 0.00000 0.00002 0.00002 2.09501 A7 2.27744 -0.00001 0.00000 -0.00002 -0.00002 2.27743 A8 1.94937 0.00002 0.00000 0.00003 0.00003 1.94940 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15938 -0.00004 0.00000 -0.00007 -0.00007 2.15931 A11 2.12357 0.00004 0.00000 0.00007 0.00007 2.12364 A12 1.92601 0.00000 0.00000 0.00001 0.00001 1.92602 A13 2.21331 -0.00003 0.00000 -0.00005 -0.00005 2.21325 A14 2.14386 0.00003 0.00000 0.00005 0.00005 2.14391 A15 1.92386 0.00001 0.00000 0.00002 0.00002 1.92389 A16 1.89102 -0.00003 0.00000 -0.00006 -0.00006 1.89097 A17 1.90570 -0.00003 0.00000 -0.00005 -0.00005 1.90564 A18 1.96266 0.00002 0.00000 0.00004 0.00004 1.96270 A19 1.87482 0.00002 0.00000 0.00004 0.00004 1.87485 A20 1.90517 0.00001 0.00000 0.00001 0.00001 1.90518 A21 1.97610 -0.00004 0.00000 -0.00007 -0.00007 1.97603 A22 2.00302 0.00002 0.00000 0.00003 0.00003 2.00305 A23 2.00853 0.00000 0.00000 0.00000 0.00000 2.00854 A24 2.11323 0.00002 0.00000 0.00004 0.00004 2.11327 A25 2.11419 0.00000 0.00000 0.00000 0.00000 2.11419 A26 2.02368 -0.00002 0.00000 -0.00004 -0.00004 2.02365 A27 2.16520 0.00001 0.00000 0.00002 0.00002 2.16522 A28 1.95414 0.00001 0.00000 0.00001 0.00001 1.95415 A29 2.07665 -0.00001 0.00000 -0.00002 -0.00002 2.07663 A30 2.09259 0.00001 0.00000 0.00002 0.00002 2.09261 A31 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A32 2.08349 0.00001 0.00000 0.00002 0.00002 2.08351 A33 2.10193 -0.00001 0.00000 -0.00002 -0.00002 2.10191 A34 2.10708 -0.00001 0.00000 -0.00001 -0.00001 2.10707 A35 2.07534 0.00001 0.00000 0.00001 0.00001 2.07536 A36 2.08467 -0.00000 0.00000 -0.00001 -0.00001 2.08467 A37 2.04537 0.00001 0.00000 0.00001 0.00001 2.04538 A38 2.05939 0.00004 0.00000 0.00006 0.00006 2.05946 A39 2.16530 -0.00005 0.00000 -0.00008 -0.00008 2.16522 A40 2.11418 -0.00000 0.00000 -0.00001 -0.00001 2.11417 A41 2.05787 -0.00001 0.00000 -0.00002 -0.00002 2.05785 A42 2.10962 0.00002 0.00000 0.00003 0.00003 2.10965 A43 2.11171 -0.00000 0.00000 -0.00000 -0.00000 2.11171 A44 2.19253 0.00003 0.00000 0.00006 0.00006 2.19259 A45 2.02724 -0.00001 0.00000 -0.00002 -0.00002 2.02722 A46 2.12892 0.00001 0.00000 0.00001 0.00001 2.12893 A47 1.92546 0.00002 0.00000 0.00004 0.00004 1.92550 A48 1.94683 -0.00002 0.00000 -0.00003 -0.00003 1.94680 A49 1.99231 -0.00001 0.00000 -0.00001 -0.00001 1.99230 A50 2.19534 0.00001 0.00000 0.00002 0.00002 2.19536 A51 2.09543 -0.00000 0.00000 -0.00001 -0.00001 2.09542 A52 1.93172 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10194 0.00001 0.00000 0.00001 0.00001 2.10196 A54 2.24947 -0.00003 0.00000 -0.00005 -0.00005 2.24942 A55 1.99705 -0.00003 0.00000 -0.00005 -0.00005 1.99700 A56 2.07825 0.00001 0.00000 0.00002 0.00002 2.07828 A57 2.20785 0.00002 0.00000 0.00003 0.00003 2.20787 A58 2.11817 0.00003 0.00000 0.00005 0.00005 2.11822 A59 2.08794 0.00004 0.00000 0.00007 0.00007 2.08800 A60 2.07708 -0.00007 0.00000 -0.00012 -0.00012 2.07696 A61 2.10752 -0.00001 0.00000 -0.00001 -0.00001 2.10751 A62 2.10293 -0.00003 0.00000 -0.00005 -0.00005 2.10288 A63 2.07268 0.00004 0.00000 0.00006 0.00006 2.07274 A64 2.08845 0.00008 0.00000 0.00012 0.00012 2.08858 A65 2.09873 -0.00001 0.00000 -0.00002 -0.00002 2.09871 A66 2.09599 -0.00006 0.00000 -0.00011 -0.00011 2.09588 A67 2.09727 -0.00007 0.00000 -0.00011 -0.00011 2.09716 A68 2.09261 0.00002 0.00000 0.00004 0.00004 2.09265 A69 2.09330 0.00004 0.00000 0.00007 0.00007 2.09337 A70 2.08819 0.00008 0.00000 0.00014 0.00014 2.08832 A71 2.09582 -0.00007 0.00000 -0.00011 -0.00011 2.09571 A72 2.09918 -0.00002 0.00000 -0.00003 -0.00003 2.09915 A73 2.10783 -0.00001 0.00000 -0.00002 -0.00002 2.10781 A74 2.08032 -0.00003 0.00000 -0.00005 -0.00005 2.08027 A75 2.09503 0.00004 0.00000 0.00007 0.00007 2.09511 A76 3.14322 -0.00013 0.00000 -0.00022 -0.00022 3.14300 A77 3.13951 0.00013 0.00000 0.00022 0.00022 3.13973 D1 0.00692 -0.00002 0.00000 -0.00003 -0.00003 0.00689 D2 3.13284 -0.00002 0.00000 -0.00003 -0.00003 3.13281 D3 -0.00782 0.00002 0.00000 0.00003 0.00003 -0.00779 D4 3.12372 0.00000 0.00000 0.00001 0.00001 3.12373 D5 -0.84748 -0.00001 0.00000 -0.00002 -0.00002 -0.84750 D6 1.67874 -0.00001 0.00000 -0.00001 -0.00001 1.67873 D7 2.89997 0.00004 0.00000 0.00007 0.00007 2.90005 D8 -0.00799 0.00000 0.00000 0.00001 0.00001 -0.00798 D9 3.13500 -0.00002 0.00000 -0.00004 -0.00004 3.13496 D10 0.00648 0.00003 0.00000 0.00004 0.00004 0.00652 D11 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D12 -0.00162 0.00005 0.00000 0.00008 0.00008 -0.00155 D13 3.11734 0.00002 0.00000 0.00004 0.00004 3.11738 D14 0.00607 -0.00003 0.00000 -0.00005 -0.00005 0.00602 D15 -3.13689 -0.00001 0.00000 -0.00001 -0.00001 -3.13690 D16 -0.00327 -0.00005 0.00000 -0.00008 -0.00008 -0.00335 D17 3.13642 -0.00002 0.00000 -0.00004 -0.00004 3.13638 D18 -3.11910 -0.00002 0.00000 -0.00004 -0.00004 -3.11913 D19 0.02059 0.00000 0.00000 0.00000 0.00000 0.02059 D20 -0.84383 0.00003 0.00000 0.00004 0.00004 -0.84379 D21 -2.99823 0.00001 0.00000 0.00002 0.00002 -2.99821 D22 1.21178 0.00004 0.00000 0.00007 0.00007 1.21185 D23 2.26970 -0.00000 0.00000 -0.00000 -0.00000 2.26970 D24 0.11531 -0.00002 0.00000 -0.00003 -0.00003 0.11528 D25 -1.95787 0.00001 0.00000 0.00002 0.00002 -1.95785 D26 -0.00396 0.00002 0.00000 0.00003 0.00003 -0.00393 D27 -3.13085 0.00001 0.00000 0.00002 0.00002 -3.13083 D28 -0.00234 -0.00000 0.00000 -0.00001 -0.00001 -0.00234 D29 -3.13503 -0.00000 0.00000 -0.00001 -0.00001 -3.13504 D30 1.17790 0.00002 0.00000 0.00003 0.00003 1.17794 D31 -1.30507 0.00002 0.00000 0.00003 0.00003 -1.30504 D32 -2.61041 -0.00004 0.00000 -0.00007 -0.00007 -2.61048 D33 -2.99316 0.00000 0.00000 0.00000 0.00000 -2.99316 D34 0.80705 0.00000 0.00000 0.00000 0.00000 0.80705 D35 -0.49829 -0.00006 0.00000 -0.00010 -0.00010 -0.49839 D36 -0.89667 0.00004 0.00000 0.00006 0.00006 -0.89660 D37 2.90354 0.00004 0.00000 0.00006 0.00006 2.90360 D38 1.59820 -0.00002 0.00000 -0.00004 -0.00004 1.59816 D39 -0.03262 0.00001 0.00000 0.00002 0.00002 -0.03260 D40 -2.58433 0.00002 0.00000 0.00003 0.00003 -2.58430 D41 2.44099 -0.00001 0.00000 -0.00001 -0.00001 2.44098 D42 -0.11072 -0.00000 0.00000 -0.00000 -0.00000 -0.11072 D43 0.08369 -0.00005 0.00000 -0.00008 -0.00008 0.08361 D44 2.68029 -0.00005 0.00000 -0.00009 -0.00009 2.68020 D45 -2.40007 0.00003 0.00000 0.00004 0.00004 -2.40003 D46 0.19652 0.00003 0.00000 0.00004 0.00004 0.19657 D47 -2.87330 -0.00000 0.00000 -0.00000 -0.00000 -2.87330 D48 0.28403 0.00001 0.00000 0.00001 0.00001 0.28404 D49 -0.25176 -0.00000 0.00000 -0.00000 -0.00000 -0.25176 D50 2.90557 0.00001 0.00000 0.00001 0.00001 2.90558 D51 2.31224 0.00002 0.00000 0.00003 0.00003 2.31226 D52 -0.81362 0.00002 0.00000 0.00004 0.00004 -0.81358 D53 0.01637 -0.00000 0.00000 -0.00001 -0.00001 0.01636 D54 3.06308 -0.00001 0.00000 -0.00002 -0.00002 3.06307 D55 -2.55558 0.00001 0.00000 0.00001 0.00001 -2.55556 D56 0.49113 0.00000 0.00000 0.00001 0.00001 0.49114 D57 1.16951 0.00000 0.00000 0.00000 0.00000 1.16951 D58 -2.06696 -0.00000 0.00000 -0.00001 -0.00001 -2.06697 D59 -0.23665 -0.00005 0.00000 -0.00008 -0.00008 -0.23673 D60 -2.57290 -0.00006 0.00000 -0.00009 -0.00009 -2.57299 D61 2.28116 -0.00003 0.00000 -0.00005 -0.00005 2.28110 D62 -0.05510 -0.00004 0.00000 -0.00007 -0.00007 -0.05516 D63 3.12827 0.00001 0.00000 0.00002 0.00002 3.12829 D64 -0.20714 0.00000 0.00000 0.00000 0.00000 -0.20714 D65 -0.02923 0.00000 0.00000 0.00001 0.00001 -0.02922 D66 2.91855 -0.00001 0.00000 -0.00001 -0.00001 2.91854 D67 -2.85039 -0.00001 0.00000 -0.00002 -0.00002 -2.85042 D68 0.45741 0.00000 0.00000 0.00001 0.00001 0.45741 D69 0.48148 -0.00000 0.00000 -0.00000 -0.00000 0.48148 D70 -2.49390 0.00002 0.00000 0.00003 0.00003 -2.49388 D71 -0.24887 0.00000 0.00000 0.00001 0.00001 -0.24886 D72 2.71546 -0.00001 0.00000 -0.00001 -0.00001 2.71545 D73 2.79750 -0.00001 0.00000 -0.00002 -0.00002 2.79748 D74 -0.24640 -0.00001 0.00000 -0.00001 -0.00001 -0.24640 D75 -0.05632 0.00002 0.00000 0.00003 0.00003 -0.05629 D76 3.06875 0.00002 0.00000 0.00003 0.00003 3.06878 D77 1.28155 -0.00001 0.00000 -0.00001 -0.00001 1.28154 D78 -1.87657 -0.00000 0.00000 -0.00001 -0.00001 -1.87658 D79 -2.67396 0.00002 0.00000 0.00003 0.00003 -2.67393 D80 0.45110 0.00002 0.00000 0.00003 0.00003 0.45113 D81 0.00750 -0.00001 0.00000 -0.00002 -0.00002 0.00749 D82 3.13942 -0.00001 0.00000 -0.00002 -0.00002 3.13940 D83 -3.12296 0.00000 0.00000 0.00000 0.00000 -3.12295 D84 0.00896 0.00000 0.00000 0.00001 0.00001 0.00896 D85 -2.96042 0.00001 0.00000 0.00002 0.00002 -2.96040 D86 0.18188 0.00001 0.00000 0.00002 0.00002 0.18190 D87 0.19125 0.00001 0.00000 0.00002 0.00002 0.19127 D88 -2.94963 0.00001 0.00000 0.00002 0.00002 -2.94961 D89 -3.13230 0.00000 0.00000 0.00000 0.00000 -3.13230 D90 0.02134 -0.00000 0.00000 -0.00001 -0.00001 0.02133 D91 0.00859 0.00000 0.00000 0.00000 0.00000 0.00859 D92 -3.12096 -0.00000 0.00000 -0.00000 -0.00000 -3.12096 D93 3.13395 0.00001 0.00000 0.00001 0.00001 3.13396 D94 -0.00598 -0.00000 0.00000 -0.00001 -0.00001 -0.00599 D95 -0.00695 0.00001 0.00000 0.00001 0.00001 -0.00694 D96 3.13631 -0.00001 0.00000 -0.00001 -0.00001 3.13630 D97 -0.00440 -0.00001 0.00000 -0.00001 -0.00001 -0.00441 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D100 -0.01057 0.00000 0.00000 0.00001 0.00001 -0.01056 D101 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13440 -0.00000 0.00000 -0.00001 -0.00001 3.13440 D104 -0.00413 -0.00001 0.00000 -0.00001 -0.00001 -0.00414 D105 0.00313 0.00001 0.00000 0.00001 0.00001 0.00314 D106 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D107 -3.14152 0.00001 0.00000 0.00001 0.00001 -3.14151 D108 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D109 0.00116 -0.00001 0.00000 -0.00002 -0.00002 0.00115 D110 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D111 -3.13883 -0.00000 0.00000 -0.00001 -0.00001 -3.13884 D112 0.00108 0.00001 0.00000 0.00001 0.00001 0.00110 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044527 0.000006 NO RMS Displacement 0.003303 0.000004 NO Predicted change in Energy=-4.928049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724084 5.242608 7.312646 2 9 0 -1.079886 8.008923 3.876850 3 9 0 3.941471 9.709883 4.071906 4 8 0 3.116053 5.632678 4.851605 5 1 0 3.285541 5.417772 3.912639 6 7 0 5.203060 7.490579 0.928847 7 7 0 4.352612 6.049584 2.436097 8 7 0 4.957255 7.086752 3.063547 9 7 0 2.066735 7.505005 8.474289 10 7 0 -0.538194 9.417172 15.389449 11 6 0 4.523610 6.341017 1.159120 12 6 0 5.453820 7.932800 2.150521 13 6 0 4.961410 7.156187 4.514727 14 6 0 3.563610 6.916661 5.055657 15 6 0 2.448631 8.029631 4.954175 16 6 0 1.092594 7.556165 4.614158 17 6 0 0.153161 8.429990 4.203604 18 6 0 0.393245 9.848949 4.342479 19 6 0 1.682381 10.262916 4.326032 20 6 0 2.690777 9.393498 4.471199 21 6 0 3.117494 7.539216 6.306727 22 6 0 2.336587 6.872587 7.369004 23 6 0 1.064398 5.466604 8.878840 24 6 0 1.344993 6.720750 9.346255 25 6 0 0.942989 7.281805 10.650921 26 6 0 0.400625 6.471995 11.656775 27 6 0 0.017387 7.013986 12.872955 28 6 0 0.178557 8.385436 13.101829 29 6 0 0.725594 9.204371 12.108082 30 6 0 1.103500 8.651080 10.894700 31 6 0 -0.215039 8.951921 14.360687 32 1 0 4.145584 5.700632 0.375578 33 1 0 5.977275 8.838953 2.415659 34 1 0 0.857482 6.504508 4.712042 35 1 0 -0.448435 10.486058 4.609343 36 1 0 3.760812 8.313683 6.711496 37 1 0 0.506369 4.674372 9.355890 38 1 0 0.283389 5.405449 11.500827 39 1 0 -0.400363 6.379492 13.646122 40 1 0 0.851127 10.266099 12.287306 41 1 0 1.527285 9.279421 10.120661 42 1 0 5.360376 8.122278 4.809551 43 1 0 5.605044 6.366529 4.910203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226800 0.000000 3 F 5.947751 5.305218 0.000000 4 O 2.854200 4.919613 4.232356 0.000000 5 H 3.745515 5.076642 4.344861 0.978042 0.000000 6 N 7.609831 6.959512 4.049165 4.816162 4.108092 7 N 5.598313 5.952043 4.030223 2.745463 1.928213 8 N 5.648815 6.161082 2.988214 2.949831 2.510195 9 N 2.566177 5.593890 5.268500 4.210762 5.162429 10 N 9.369078 11.611052 12.175379 11.778034 12.741009 11 C 6.849068 6.447258 4.491377 4.014649 3.157066 12 C 6.913436 6.758352 3.022738 4.248714 3.759237 13 C 4.687261 6.134436 2.785270 2.416589 2.488600 14 C 3.358617 4.913724 2.985403 1.374975 1.905382 15 C 3.722210 3.689376 2.414584 2.490252 2.933772 16 C 3.610147 2.338436 3.612290 2.801887 3.142271 17 C 4.721583 1.343306 4.000845 4.125965 4.355447 18 C 5.640159 2.402628 3.561243 5.044782 5.308998 19 C 5.841669 3.593379 2.339639 4.875525 5.120199 20 C 5.122324 4.060567 1.350470 3.803858 4.058587 21 C 2.868427 4.872672 3.222601 2.398389 3.203189 22 C 1.742173 5.015844 4.636460 2.912429 3.868263 23 C 1.714154 6.006767 7.027772 4.522775 5.440498 24 C 2.542475 6.119952 6.595102 4.952013 5.915036 25 C 3.989049 7.106952 7.626919 6.408892 7.373372 26 C 4.704720 8.067298 8.975062 7.374846 8.331012 27 C 6.080101 9.117227 10.006237 8.709295 9.670367 28 C 6.766141 9.318030 9.871838 9.180020 10.144042 29 C 6.299901 8.511289 8.670498 8.433727 9.383866 30 C 4.983363 7.377653 7.464962 7.048413 7.997797 31 C 8.197199 10.561630 11.122504 10.608308 11.571775 32 H 7.361818 6.700198 5.456977 4.593405 3.651094 33 H 7.416455 7.254485 2.765171 4.939698 4.603353 34 H 3.017703 2.591178 4.493905 2.425017 2.777681 35 H 6.286609 2.659225 4.490274 6.026572 6.333679 36 H 3.733784 5.617870 2.991563 3.326063 4.055340 37 H 2.445519 6.607217 8.067018 5.293145 6.156738 38 H 4.432040 8.170779 9.332662 7.231029 8.160495 39 H 6.776333 9.927511 11.027630 9.500865 10.452343 40 H 7.123535 8.919609 8.795021 9.049206 9.978361 41 H 4.921335 6.884526 6.526946 6.601960 7.519530 42 H 5.270730 6.508438 2.253420 3.352142 3.524733 43 H 4.700722 6.960860 3.827301 2.595582 2.697289 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186421 1.354623 0.000000 9 N 8.171317 6.618402 6.148672 0.000000 10 N 15.677460 14.249560 13.695207 7.632921 0.000000 11 C 1.355053 1.320925 2.090696 7.804025 15.413853 12 C 1.323226 2.200163 1.340146 7.186473 14.607423 13 C 3.609536 2.432264 1.452847 4.917209 12.394243 14 C 4.477470 2.869920 2.437146 3.778072 11.395815 15 C 4.907211 3.726452 3.279739 3.579424 10.942638 16 C 5.521027 4.200173 4.190507 3.981480 11.055755 17 C 6.091634 5.140604 5.116966 4.770336 11.250583 18 C 6.352094 5.809135 5.485944 5.036516 11.094573 19 C 5.623335 5.334244 4.733571 4.996182 11.315716 20 C 4.741405 4.252658 3.526965 4.469962 11.385736 21 C 5.768323 4.327390 3.756017 2.409063 9.969283 22 C 7.076313 5.392149 5.044872 1.301702 8.891952 23 C 9.188437 7.256801 7.183095 2.307254 7.782243 24 C 9.291397 7.566143 7.256364 1.377059 6.880209 25 C 10.616520 8.979267 8.586072 2.459746 5.404382 26 C 11.797853 10.040794 9.745993 3.737814 4.846473 27 C 13.029968 11.342498 10.983264 4.877417 3.523735 28 C 13.199541 11.689174 11.193286 5.074890 2.609869 29 C 12.163884 10.800706 10.207590 4.229770 3.522756 30 C 10.838421 9.427220 8.867103 2.845997 4.846114 31 C 14.556979 13.095146 12.564110 6.476862 1.174410 32 H 2.151342 2.100087 3.131344 8.553741 16.160655 33 H 2.151309 3.228084 2.128476 7.333398 14.529449 34 H 5.845420 4.195571 4.456981 4.076492 11.155202 35 H 7.379589 6.888785 6.570103 5.490953 10.833340 36 H 6.016361 4.873952 4.030430 2.575130 9.747103 37 H 10.050123 8.035442 8.076109 3.350291 7.745263 38 H 11.845577 9.957049 9.790787 4.092480 5.647149 39 H 13.941374 12.180487 11.882557 5.839624 3.505094 40 H 12.476274 11.273230 10.585191 4.862144 3.503453 41 H 10.059857 8.801525 8.147107 2.479940 5.660857 42 H 3.934928 3.308313 2.069626 4.965823 12.182123 43 H 4.156473 2.791100 2.085303 5.149609 12.524392 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480844 2.536743 0.000000 14 C 4.054130 3.611820 1.517834 0.000000 15 C 4.643210 4.111084 2.696307 1.578664 0.000000 16 C 5.018540 5.023112 3.890707 2.590330 1.476015 17 C 5.721321 5.706079 4.983836 3.827182 2.448025 18 C 6.284845 5.838298 5.305541 4.377002 2.812241 19 C 5.786468 4.938222 4.520996 3.907531 2.443208 20 C 4.862796 3.892761 3.187982 2.690381 1.466981 21 C 5.469068 4.784076 2.599616 1.466892 1.586594 22 C 6.605172 6.170394 3.888061 2.618989 2.680057 23 C 8.504401 8.403537 6.089899 4.792229 4.887556 24 C 8.790733 8.374372 6.050763 4.834240 4.713974 25 C 10.188239 9.645112 7.335963 6.189343 5.939622 26 C 11.279048 10.864511 8.501631 7.333278 7.179513 27 C 12.568726 12.056933 9.712032 8.584598 8.345632 28 C 12.871963 12.164063 9.905809 8.851936 8.465465 29 C 11.937483 11.096217 8.932874 7.938807 7.451661 30 C 10.574264 9.792950 7.604093 6.569229 6.122533 31 C 14.267200 13.500471 11.267795 10.247148 9.819787 32 H 1.080247 3.137592 4.462821 4.870376 5.409939 33 H 3.151463 1.079544 2.875721 4.060859 4.421582 34 H 5.107884 5.452314 4.160029 2.758817 2.217292 35 H 7.335301 6.884878 6.353221 5.388534 3.813914 36 H 5.941561 4.879942 2.758083 2.175399 2.211488 37 H 9.279168 9.328020 7.031617 5.732938 5.865598 38 H 11.216313 10.979485 8.588047 7.388087 7.377890 39 H 13.422824 12.993577 10.617637 9.476165 9.294603 40 H 12.358395 11.374685 9.326251 8.418613 7.831259 41 H 9.895525 8.986334 6.908533 5.948405 5.394760 42 H 4.147134 2.667410 1.086014 2.177716 2.916806 43 H 3.903943 3.176778 1.092807 2.119258 3.568022 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412417 1.445811 0.000000 19 C 2.785205 2.390214 1.354072 0.000000 20 C 2.439348 2.727536 2.345774 1.339337 0.000000 21 C 2.639185 3.742175 4.076109 3.660771 2.643787 22 C 3.099029 4.148809 4.668529 4.602391 3.857165 23 C 4.749166 5.609798 6.343025 6.641880 6.123145 24 C 4.811898 5.548767 5.977392 6.153325 5.720217 25 C 6.044846 6.596215 6.832926 7.031212 6.760397 26 C 7.159099 7.710041 8.056227 8.351872 8.087798 27 C 8.346123 8.785281 8.997073 9.293958 9.132284 28 C 8.576929 8.898372 8.883365 9.099507 9.045176 29 C 7.681808 7.962921 7.799393 7.911780 7.887946 30 C 6.375278 6.761862 6.698578 6.788263 6.658227 31 C 9.932415 10.177146 10.076664 10.296271 10.317011 32 H 5.543402 6.167870 6.857469 6.518274 5.703318 33 H 5.508089 6.106087 5.992838 4.911548 3.915844 34 H 1.082054 2.112358 3.396671 3.867181 3.430049 35 H 3.310448 2.180357 1.088830 2.161119 3.326774 36 H 3.477362 4.395247 4.394290 3.716157 2.707379 37 H 5.579643 6.385567 7.205784 7.610144 7.134563 38 H 7.259932 7.900270 8.426073 8.776665 8.433014 39 H 9.229835 9.678433 9.961160 10.309358 10.139949 40 H 8.141207 8.318935 7.968936 8.004553 8.076959 41 H 5.786203 6.133622 5.915894 5.879544 5.769155 42 H 4.309597 5.251375 5.279388 4.282963 2.976112 43 H 4.676012 5.871983 6.293839 5.559710 4.224715 21 22 23 24 25 21 C 0.000000 22 C 1.477377 0.000000 23 C 3.889304 2.423810 0.000000 24 C 3.612530 2.217168 1.367513 0.000000 25 C 4.864848 3.588949 2.539678 1.475989 0.000000 26 C 6.094534 4.721589 3.027925 2.508429 1.400605 27 C 7.280239 5.974292 4.409487 3.779702 2.421963 28 C 7.451634 6.309603 5.209408 4.270374 2.794514 29 C 6.492276 5.521900 4.951130 3.765597 2.422156 30 C 5.132437 4.136916 3.769099 2.486398 1.400037 31 C 8.829936 7.727745 6.620803 5.705817 4.229974 32 H 6.294116 7.318057 9.047317 9.452883 10.878391 33 H 5.000808 6.454211 8.791007 8.601045 9.776926 34 H 2.953184 3.063117 4.299101 4.664800 5.990141 35 H 4.927559 5.331909 6.761079 6.311280 6.978822 36 H 1.085124 2.130139 4.480389 3.913511 4.952168 37 H 4.931804 3.482751 1.080094 2.211571 2.943884 38 H 6.289975 4.841495 2.736518 2.738467 2.162897 39 H 8.221130 6.865583 5.070095 4.653126 3.404407 40 H 6.952671 6.157289 5.890524 4.632837 3.404732 41 H 4.483656 3.744254 4.036578 2.679502 2.147801 42 H 2.758988 4.154013 6.485919 6.218461 7.371655 43 H 3.084377 4.121239 6.097329 6.160525 7.451734 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.408060 1.399727 0.000000 29 C 2.788397 2.425773 1.399084 0.000000 30 C 2.413131 2.788049 2.407801 1.386088 0.000000 31 C 3.720244 2.454172 1.435460 2.454129 3.720499 32 H 11.911554 13.226918 13.597902 12.713150 11.340694 33 H 11.049875 12.173981 12.166554 11.029812 9.781775 34 H 6.959820 8.219844 8.624811 7.874520 6.549317 35 H 8.154747 8.975498 8.770863 7.697542 6.729142 36 H 6.256074 7.325710 7.326258 6.255319 4.967327 37 H 2.921764 4.252369 5.283135 5.305046 4.305660 38 H 1.084243 2.130934 3.384452 3.872481 3.402071 39 H 2.146541 1.083920 2.157594 3.407827 3.871955 40 H 3.872434 3.407983 2.157010 1.084042 2.147401 41 H 3.392735 3.871320 3.391996 2.144338 1.083302 42 H 8.614351 9.736238 9.781737 8.713248 7.445110 43 H 8.521346 9.749182 10.031226 9.147232 7.829258 31 32 33 34 35 31 C 0.000000 32 H 15.005638 0.000000 33 H 13.455155 4.167263 0.000000 34 H 10.011817 5.501159 6.077440 0.000000 35 H 9.874044 7.869567 6.986770 4.191504 0.000000 36 H 8.644354 6.864397 4.862389 3.962355 5.182280 37 H 6.623130 9.743875 9.769409 5.003799 7.564195 38 H 4.583087 11.780274 11.258311 6.901096 8.593062 39 H 2.676254 14.043995 13.147110 9.023059 9.926206 40 H 2.676319 13.175211 11.214435 8.457791 7.790273 41 H 4.595733 10.706534 8.908618 6.115713 5.977798 42 H 11.090435 5.196172 2.573890 4.785681 6.274538 43 H 11.396020 4.810017 3.531881 4.753699 7.328414 36 37 38 39 40 36 H 0.000000 37 H 5.552369 0.000000 38 H 6.594543 2.277049 0.000000 39 H 8.315377 4.704858 2.453276 0.000000 40 H 6.585427 6.322932 4.956490 4.303291 0.000000 41 H 4.188520 4.778454 4.296487 4.955228 2.474888 42 H 2.492515 7.491237 8.827804 10.691510 8.991446 43 H 3.230675 6.973092 8.525258 10.601008 9.603543 41 42 43 41 H 0.000000 42 H 6.651275 0.000000 43 H 7.229242 1.775570 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257167 0.0643148 0.0619458 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4133984970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3792555477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000092 -0.000185 0.000790 Rot= 1.000000 0.000014 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2142 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3247 241. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452077 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027486 0.000005273 0.000018728 2 9 0.000002857 -0.000002869 0.000012011 3 9 -0.000004760 -0.000012447 -0.000003033 4 8 0.000057978 -0.000024462 0.000022350 5 1 0.000006214 -0.000012143 0.000004917 6 7 0.000035442 -0.000003137 -0.000020226 7 7 -0.000090083 0.000070391 -0.000004045 8 7 0.000112745 -0.000067936 -0.000011981 9 7 -0.000028962 0.000023346 -0.000015911 10 7 0.009205299 -0.013255673 -0.029144634 11 6 0.000022517 -0.000057902 0.000038010 12 6 -0.000063366 0.000026503 0.000038651 13 6 -0.000014366 -0.000061284 0.000124467 14 6 -0.000184389 0.000199216 -0.000107916 15 6 0.000037216 0.000045071 -0.000010825 16 6 0.000030748 -0.000057405 -0.000024934 17 6 0.000010987 -0.000002065 -0.000029111 18 6 -0.000030890 -0.000037793 -0.000033343 19 6 -0.000008612 0.000002706 0.000017970 20 6 -0.000025724 0.000033536 0.000012037 21 6 0.000030450 -0.000102680 0.000081455 22 6 0.000003247 0.000050653 0.000038783 23 6 0.000018937 -0.000034525 -0.000022328 24 6 0.000013278 0.000017601 0.000024442 25 6 0.000016000 -0.000038734 -0.000086973 26 6 -0.000032448 -0.000006224 0.000161406 27 6 -0.000055470 -0.000370140 -0.000082511 28 6 -0.000193168 0.000298929 0.000773366 29 6 0.000173071 0.000192459 -0.000275666 30 6 -0.000059436 0.000130408 0.000090183 31 6 -0.009053108 0.013007440 0.028486267 32 1 0.000005318 0.000026353 -0.000022361 33 1 -0.000007665 0.000013726 -0.000023600 34 1 -0.000013804 0.000005032 0.000012639 35 1 0.000021883 0.000021429 0.000017108 36 1 0.000060492 -0.000047070 -0.000004701 37 1 -0.000002062 0.000003105 0.000009263 38 1 -0.000001655 0.000011183 -0.000000365 39 1 0.000010615 0.000013921 0.000003731 40 1 -0.000007616 -0.000012226 0.000010453 41 1 0.000005435 -0.000010700 0.000004859 42 1 0.000001794 0.000016259 -0.000041098 43 1 0.000022547 0.000002875 -0.000037535 ------------------------------------------------------------------- Cartesian Forces: Max 0.029144634 RMS 0.004104989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033314063 RMS 0.002169360 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329411 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29225 R2 3.23928 -0.00004 0.00000 -0.00005 -0.00005 3.23923 R3 2.53848 -0.00001 0.00000 -0.00001 -0.00001 2.53847 R4 2.55202 -0.00001 0.00000 -0.00001 -0.00001 2.55201 R5 1.84823 -0.00000 0.00000 -0.00000 -0.00000 1.84823 R6 2.59833 0.00001 0.00000 0.00002 0.00002 2.59834 R7 2.56068 0.00001 0.00000 0.00001 0.00001 2.56069 R8 2.50054 0.00000 0.00000 0.00000 0.00000 2.50054 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49619 -0.00000 0.00000 -0.00001 -0.00001 2.49618 R11 2.53251 -0.00000 0.00000 -0.00000 -0.00000 2.53251 R12 2.74548 0.00001 0.00000 0.00001 0.00001 2.74549 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60226 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04004 0.00000 0.00000 0.00000 0.00000 2.04004 R18 2.86829 -0.00000 0.00000 -0.00000 -0.00000 2.86829 R19 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R20 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R21 2.98324 -0.00005 0.00000 -0.00007 -0.00007 2.98317 R22 2.77202 -0.00002 0.00000 -0.00002 -0.00002 2.77200 R23 2.78926 0.00000 0.00000 0.00001 0.00001 2.78927 R24 2.77219 0.00000 0.00000 0.00000 0.00000 2.77219 R25 2.99823 0.00004 0.00000 0.00006 0.00006 2.99829 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73219 -0.00000 0.00000 -0.00000 -0.00000 2.73219 R29 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53098 -0.00001 0.00000 -0.00001 -0.00001 2.53097 R32 2.79184 -0.00002 0.00000 -0.00002 -0.00002 2.79182 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58423 0.00001 0.00000 0.00001 0.00001 2.58423 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78922 -0.00007 0.00000 -0.00010 -0.00010 2.78912 R37 2.64676 0.00010 0.00000 0.00015 0.00015 2.64691 R38 2.64569 0.00010 0.00000 0.00015 0.00015 2.64584 R39 2.61829 -0.00014 0.00000 -0.00020 -0.00020 2.61809 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64510 0.00025 0.00000 0.00038 0.00038 2.64548 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00026 0.00000 0.00038 0.00038 2.64427 R44 2.71263 -0.00072 0.00000 -0.00107 -0.00107 2.71155 R45 2.61933 -0.00013 0.00000 -0.00020 -0.00020 2.61913 R46 2.04854 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55428 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86634 0.00002 0.00000 0.00003 0.00003 1.86637 A3 1.79430 -0.00000 0.00000 -0.00000 -0.00000 1.79430 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A6 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A7 2.27743 -0.00001 0.00000 -0.00001 -0.00001 2.27742 A8 1.94940 -0.00002 0.00000 -0.00003 -0.00003 1.94936 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15931 -0.00003 0.00000 -0.00005 -0.00005 2.15926 A11 2.12364 0.00003 0.00000 0.00005 0.00005 2.12369 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21325 -0.00003 0.00000 -0.00004 -0.00004 2.21321 A14 2.14391 0.00002 0.00000 0.00004 0.00004 2.14395 A15 1.92389 -0.00000 0.00000 -0.00000 -0.00000 1.92389 A16 1.89097 -0.00003 0.00000 -0.00004 -0.00004 1.89093 A17 1.90564 -0.00003 0.00000 -0.00004 -0.00004 1.90560 A18 1.96270 0.00002 0.00000 0.00004 0.00004 1.96274 A19 1.87485 0.00002 0.00000 0.00003 0.00003 1.87489 A20 1.90518 0.00000 0.00000 0.00001 0.00001 1.90519 A21 1.97603 -0.00004 0.00000 -0.00005 -0.00005 1.97598 A22 2.00305 0.00001 0.00000 0.00002 0.00002 2.00307 A23 2.00854 -0.00000 0.00000 -0.00000 -0.00000 2.00853 A24 2.11327 0.00003 0.00000 0.00004 0.00004 2.11331 A25 2.11419 0.00000 0.00000 0.00000 0.00000 2.11420 A26 2.02365 -0.00002 0.00000 -0.00004 -0.00004 2.02361 A27 2.16522 0.00002 0.00000 0.00003 0.00003 2.16525 A28 1.95415 0.00000 0.00000 0.00001 0.00001 1.95415 A29 2.07663 -0.00001 0.00000 -0.00002 -0.00002 2.07661 A30 2.09261 0.00001 0.00000 0.00002 0.00002 2.09263 A31 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A32 2.08351 0.00001 0.00000 0.00002 0.00002 2.08353 A33 2.10191 -0.00001 0.00000 -0.00001 -0.00001 2.10190 A34 2.10707 -0.00000 0.00000 -0.00001 -0.00001 2.10707 A35 2.07536 0.00001 0.00000 0.00001 0.00001 2.07537 A36 2.08467 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A37 2.04538 0.00000 0.00000 0.00001 0.00001 2.04539 A38 2.05946 0.00003 0.00000 0.00005 0.00005 2.05950 A39 2.16522 -0.00004 0.00000 -0.00006 -0.00006 2.16517 A40 2.11417 0.00000 0.00000 0.00000 0.00000 2.11417 A41 2.05785 -0.00001 0.00000 -0.00002 -0.00002 2.05783 A42 2.10965 0.00002 0.00000 0.00002 0.00002 2.10967 A43 2.11171 -0.00000 0.00000 -0.00001 -0.00001 2.11170 A44 2.19259 0.00002 0.00000 0.00002 0.00002 2.19261 A45 2.02722 -0.00001 0.00000 -0.00001 -0.00001 2.02721 A46 2.12893 -0.00000 0.00000 -0.00000 -0.00000 2.12893 A47 1.92550 0.00002 0.00000 0.00004 0.00004 1.92554 A48 1.94680 -0.00001 0.00000 -0.00001 -0.00001 1.94679 A49 1.99230 0.00001 0.00000 0.00001 0.00001 1.99232 A50 2.19536 -0.00001 0.00000 -0.00002 -0.00002 2.19534 A51 2.09542 0.00000 0.00000 0.00001 0.00001 2.09543 A52 1.93176 -0.00002 0.00000 -0.00002 -0.00002 1.93173 A53 2.10196 0.00002 0.00000 0.00003 0.00003 2.10198 A54 2.24942 -0.00000 0.00000 -0.00000 -0.00000 2.24942 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20787 -0.00001 0.00000 -0.00001 -0.00001 2.20786 A58 2.11822 -0.00003 0.00000 -0.00005 -0.00005 2.11817 A59 2.08800 -0.00005 0.00000 -0.00007 -0.00007 2.08793 A60 2.07696 0.00008 0.00000 0.00012 0.00012 2.07708 A61 2.10751 0.00001 0.00000 0.00001 0.00001 2.10752 A62 2.10288 -0.00000 0.00000 -0.00001 -0.00001 2.10287 A63 2.07274 -0.00000 0.00000 -0.00000 -0.00000 2.07274 A64 2.08858 -0.00008 0.00000 -0.00011 -0.00011 2.08846 A65 2.09871 0.00005 0.00000 0.00008 0.00008 2.09879 A66 2.09588 0.00002 0.00000 0.00004 0.00004 2.09592 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09265 -0.00004 0.00000 -0.00006 -0.00006 2.09259 A69 2.09337 -0.00001 0.00000 -0.00002 -0.00002 2.09335 A70 2.08832 -0.00007 0.00000 -0.00011 -0.00011 2.08822 A71 2.09571 0.00002 0.00000 0.00003 0.00003 2.09574 A72 2.09915 0.00005 0.00000 0.00007 0.00007 2.09923 A73 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A74 2.08027 -0.00001 0.00000 -0.00001 -0.00001 2.08026 A75 2.09511 0.00000 0.00000 0.00001 0.00001 2.09511 A76 3.14300 -0.00011 0.00000 -0.00017 -0.00017 3.14283 A77 3.13973 0.00011 0.00000 0.00016 0.00016 3.13988 D1 0.00689 -0.00002 0.00000 -0.00003 -0.00003 0.00686 D2 3.13281 -0.00002 0.00000 -0.00002 -0.00002 3.13279 D3 -0.00779 0.00002 0.00000 0.00002 0.00002 -0.00777 D4 3.12373 0.00000 0.00000 0.00001 0.00001 3.12373 D5 -0.84750 -0.00002 0.00000 -0.00002 -0.00002 -0.84753 D6 1.67873 -0.00000 0.00000 -0.00000 -0.00000 1.67873 D7 2.90005 0.00004 0.00000 0.00005 0.00005 2.90010 D8 -0.00798 0.00000 0.00000 0.00000 0.00000 -0.00798 D9 3.13496 -0.00002 0.00000 -0.00003 -0.00003 3.13493 D10 0.00652 0.00002 0.00000 0.00004 0.00004 0.00656 D11 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D12 -0.00155 0.00004 0.00000 0.00006 0.00006 -0.00148 D13 3.11738 0.00002 0.00000 0.00003 0.00003 3.11741 D14 0.00602 -0.00003 0.00000 -0.00004 -0.00004 0.00598 D15 -3.13690 -0.00001 0.00000 -0.00001 -0.00001 -3.13691 D16 -0.00335 -0.00004 0.00000 -0.00007 -0.00007 -0.00341 D17 3.13638 -0.00002 0.00000 -0.00003 -0.00003 3.13635 D18 -3.11913 -0.00002 0.00000 -0.00003 -0.00003 -3.11916 D19 0.02059 0.00000 0.00000 0.00000 0.00000 0.02060 D20 -0.84379 0.00003 0.00000 0.00004 0.00004 -0.84376 D21 -2.99821 0.00001 0.00000 0.00002 0.00002 -2.99820 D22 1.21185 0.00004 0.00000 0.00005 0.00005 1.21190 D23 2.26970 -0.00000 0.00000 -0.00000 -0.00000 2.26969 D24 0.11528 -0.00002 0.00000 -0.00002 -0.00002 0.11525 D25 -1.95785 0.00001 0.00000 0.00001 0.00001 -1.95783 D26 -0.00393 0.00002 0.00000 0.00003 0.00003 -0.00390 D27 -3.13083 0.00001 0.00000 0.00002 0.00002 -3.13081 D28 -0.00234 -0.00000 0.00000 -0.00001 -0.00001 -0.00235 D29 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D30 1.17794 0.00002 0.00000 0.00003 0.00003 1.17797 D31 -1.30504 0.00001 0.00000 0.00002 0.00002 -1.30502 D32 -2.61048 -0.00004 0.00000 -0.00006 -0.00006 -2.61054 D33 -2.99316 0.00000 0.00000 0.00001 0.00001 -2.99315 D34 0.80705 -0.00000 0.00000 -0.00000 -0.00000 0.80705 D35 -0.49839 -0.00005 0.00000 -0.00008 -0.00008 -0.49847 D36 -0.89660 0.00004 0.00000 0.00006 0.00006 -0.89655 D37 2.90360 0.00003 0.00000 0.00005 0.00005 2.90365 D38 1.59816 -0.00002 0.00000 -0.00003 -0.00003 1.59813 D39 -0.03260 0.00000 0.00000 0.00001 0.00001 -0.03260 D40 -2.58430 0.00001 0.00000 0.00001 0.00001 -2.58429 D41 2.44098 -0.00001 0.00000 -0.00001 -0.00001 2.44097 D42 -0.11072 -0.00000 0.00000 -0.00000 -0.00000 -0.11073 D43 0.08361 -0.00005 0.00000 -0.00007 -0.00007 0.08354 D44 2.68020 -0.00005 0.00000 -0.00007 -0.00007 2.68013 D45 -2.40003 0.00002 0.00000 0.00003 0.00003 -2.39999 D46 0.19657 0.00002 0.00000 0.00004 0.00004 0.19660 D47 -2.87330 -0.00000 0.00000 -0.00000 -0.00000 -2.87331 D48 0.28404 0.00000 0.00000 0.00001 0.00001 0.28404 D49 -0.25176 0.00000 0.00000 0.00000 0.00000 -0.25176 D50 2.90558 0.00001 0.00000 0.00001 0.00001 2.90559 D51 2.31226 0.00002 0.00000 0.00002 0.00002 2.31229 D52 -0.81358 0.00002 0.00000 0.00003 0.00003 -0.81355 D53 0.01636 -0.00000 0.00000 -0.00001 -0.00001 0.01636 D54 3.06307 -0.00001 0.00000 -0.00002 -0.00002 3.06305 D55 -2.55556 0.00001 0.00000 0.00001 0.00001 -2.55555 D56 0.49114 0.00000 0.00000 0.00000 0.00000 0.49114 D57 1.16951 0.00000 0.00000 0.00000 0.00000 1.16952 D58 -2.06697 -0.00000 0.00000 -0.00001 -0.00001 -2.06697 D59 -0.23673 -0.00004 0.00000 -0.00005 -0.00005 -0.23678 D60 -2.57299 -0.00005 0.00000 -0.00008 -0.00008 -2.57307 D61 2.28110 -0.00002 0.00000 -0.00003 -0.00003 2.28107 D62 -0.05516 -0.00004 0.00000 -0.00006 -0.00006 -0.05522 D63 3.12829 0.00001 0.00000 0.00002 0.00002 3.12831 D64 -0.20714 -0.00000 0.00000 -0.00000 -0.00000 -0.20714 D65 -0.02922 0.00001 0.00000 0.00001 0.00001 -0.02921 D66 2.91854 -0.00001 0.00000 -0.00001 -0.00001 2.91853 D67 -2.85042 -0.00001 0.00000 -0.00002 -0.00002 -2.85044 D68 0.45741 0.00000 0.00000 0.00001 0.00001 0.45742 D69 0.48148 -0.00000 0.00000 -0.00000 -0.00000 0.48148 D70 -2.49388 0.00002 0.00000 0.00002 0.00002 -2.49385 D71 -0.24886 0.00000 0.00000 0.00000 0.00000 -0.24886 D72 2.71545 -0.00001 0.00000 -0.00001 -0.00001 2.71544 D73 2.79748 -0.00001 0.00000 -0.00002 -0.00002 2.79746 D74 -0.24640 -0.00000 0.00000 -0.00001 -0.00001 -0.24641 D75 -0.05629 0.00002 0.00000 0.00003 0.00003 -0.05626 D76 3.06878 0.00002 0.00000 0.00003 0.00003 3.06881 D77 1.28154 -0.00001 0.00000 -0.00001 -0.00001 1.28152 D78 -1.87658 -0.00001 0.00000 -0.00001 -0.00001 -1.87659 D79 -2.67393 0.00002 0.00000 0.00003 0.00003 -2.67390 D80 0.45113 0.00002 0.00000 0.00003 0.00003 0.45117 D81 0.00749 -0.00001 0.00000 -0.00001 -0.00001 0.00747 D82 3.13940 -0.00001 0.00000 -0.00002 -0.00002 3.13938 D83 -3.12295 0.00000 0.00000 0.00001 0.00001 -3.12295 D84 0.00896 0.00000 0.00000 0.00000 0.00000 0.00897 D85 -2.96040 0.00001 0.00000 0.00001 0.00001 -2.96039 D86 0.18190 0.00001 0.00000 0.00001 0.00001 0.18191 D87 0.19127 0.00001 0.00000 0.00002 0.00002 0.19129 D88 -2.94961 0.00001 0.00000 0.00001 0.00001 -2.94960 D89 -3.13230 0.00000 0.00000 0.00000 0.00000 -3.13230 D90 0.02133 -0.00000 0.00000 -0.00001 -0.00001 0.02133 D91 0.00859 0.00000 0.00000 0.00001 0.00001 0.00860 D92 -3.12096 -0.00000 0.00000 -0.00000 -0.00000 -3.12097 D93 3.13396 0.00001 0.00000 0.00001 0.00001 3.13397 D94 -0.00599 -0.00000 0.00000 -0.00001 -0.00001 -0.00599 D95 -0.00694 0.00000 0.00000 0.00001 0.00001 -0.00694 D96 3.13630 -0.00001 0.00000 -0.00001 -0.00001 3.13629 D97 -0.00441 -0.00001 0.00000 -0.00001 -0.00001 -0.00442 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12535 D100 -0.01056 0.00000 0.00000 0.00001 0.00001 -0.01055 D101 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13440 -0.00000 0.00000 -0.00001 -0.00001 3.13439 D104 -0.00414 -0.00001 0.00000 -0.00001 -0.00001 -0.00415 D105 0.00314 0.00001 0.00000 0.00001 0.00001 0.00315 D106 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D107 -3.14151 0.00001 0.00000 0.00001 0.00001 -3.14149 D108 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D109 0.00115 -0.00001 0.00000 -0.00001 -0.00001 0.00113 D110 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D111 -3.13884 -0.00000 0.00000 -0.00001 -0.00001 -3.13884 D112 0.00110 0.00001 0.00000 0.00001 0.00001 0.00111 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.043856 0.000006 NO RMS Displacement 0.003294 0.000004 NO Predicted change in Energy=-3.242602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723826 5.242955 7.313379 2 9 0 -1.080071 8.008932 3.877393 3 9 0 3.941249 9.710004 4.072368 4 8 0 3.115826 5.632856 4.852340 5 1 0 3.285316 5.417862 3.913396 6 7 0 5.202947 7.490407 0.929485 7 7 0 4.352328 6.049589 2.436809 8 7 0 4.957052 7.086743 3.064205 9 7 0 2.066537 7.505415 8.474897 10 7 0 -0.530772 9.407022 15.366241 11 6 0 4.523411 6.340904 1.159820 12 6 0 5.453676 7.932709 2.151137 13 6 0 4.961190 7.156280 4.515385 14 6 0 3.563372 6.916865 5.056311 15 6 0 2.448432 8.029811 4.954744 16 6 0 1.092408 7.556282 4.614744 17 6 0 0.152961 8.430056 4.204114 18 6 0 0.393016 9.849028 4.342891 19 6 0 1.682142 10.263027 4.326435 20 6 0 2.690556 9.393648 4.471673 21 6 0 3.117293 7.539466 6.307358 22 6 0 2.336372 6.872933 7.369669 23 6 0 1.064179 5.467015 8.879550 24 6 0 1.344800 6.721192 9.346880 25 6 0 0.942824 7.282306 10.651471 26 6 0 0.400448 6.472457 11.657400 27 6 0 0.017226 7.014408 12.873481 28 6 0 0.178456 8.386075 13.102233 29 6 0 0.725563 9.205102 12.108314 30 6 0 1.103385 8.651685 10.895085 31 6 0 -0.214979 8.952402 14.360564 32 1 0 4.145378 5.700527 0.376276 33 1 0 5.977179 8.838858 2.416190 34 1 0 0.857303 6.504632 4.712704 35 1 0 -0.448644 10.486177 4.609719 36 1 0 3.760653 8.313916 6.712093 37 1 0 0.506139 4.674825 9.356661 38 1 0 0.283232 5.405917 11.501466 39 1 0 -0.400512 6.379983 13.646698 40 1 0 0.851102 10.266832 12.287469 41 1 0 1.527173 9.279903 10.120955 42 1 0 5.360228 8.122374 4.810109 43 1 0 5.604798 6.366615 4.910885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226707 0.000000 3 F 5.947742 5.305216 0.000000 4 O 2.854190 4.919534 4.232353 0.000000 5 H 3.745494 5.076568 4.344882 0.978042 0.000000 6 N 7.609824 6.959551 4.049223 4.816156 4.108099 7 N 5.598269 5.951913 4.030220 2.745431 1.928187 8 N 5.648786 6.161052 2.988268 2.949801 2.510178 9 N 2.566184 5.593900 5.268493 4.210749 5.162421 10 N 9.341908 11.586631 12.150816 11.750920 12.713913 11 C 6.849048 6.447211 4.491401 4.014639 3.157066 12 C 6.913414 6.758374 3.022804 4.248689 3.759228 13 C 4.687228 6.134402 2.785327 2.416552 2.488582 14 C 3.358610 4.913657 2.985391 1.374984 1.905408 15 C 3.722201 3.689371 2.414568 2.490240 2.933779 16 C 3.610097 2.338428 3.612282 2.801828 3.142224 17 C 4.721521 1.343302 4.000843 4.125905 4.355396 18 C 5.640103 2.402629 3.561244 5.044733 5.308963 19 C 5.841634 3.593383 2.339647 4.875501 5.120194 20 C 5.122315 4.060572 1.350465 3.803856 4.058606 21 C 2.868413 4.872679 3.222626 2.398383 3.203200 22 C 1.742185 5.015832 4.636463 2.912436 3.868274 23 C 1.714125 6.006723 7.027765 4.522740 5.440454 24 C 2.542434 6.119931 6.595075 4.951959 5.914983 25 C 3.988956 7.106913 7.626851 6.408786 7.373267 26 C 4.704627 8.067292 8.975059 7.374757 8.330920 27 C 6.079906 9.117167 10.006187 8.709116 9.670185 28 C 6.765959 9.317929 9.871669 9.179820 10.143845 29 C 6.299725 8.511122 8.670178 8.433472 9.383614 30 C 4.983272 7.377574 7.464782 7.048263 7.997650 31 C 8.196448 10.561031 11.121832 10.607543 11.571013 32 H 7.361840 6.700140 5.456984 4.593442 3.651141 33 H 7.416468 7.254563 2.765291 4.939698 4.603365 34 H 3.017648 2.591155 4.493902 2.424957 2.777626 35 H 6.286555 2.659275 4.490251 6.026528 6.333651 36 H 3.733766 5.617931 2.991625 3.326043 4.055339 37 H 2.445513 6.607171 8.067016 5.293127 6.156709 38 H 4.431923 8.170726 9.332618 7.230904 8.160359 39 H 6.776176 9.927466 11.027589 9.500714 10.452185 40 H 7.123381 8.919469 8.794712 9.048970 9.978127 41 H 4.921189 6.884413 6.526726 6.601747 7.519322 42 H 5.270753 6.508478 2.253515 3.352137 3.524733 43 H 4.700695 6.960804 3.827370 2.595537 2.697242 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186422 1.354624 0.000000 9 N 8.171324 6.618366 6.148654 0.000000 10 N 15.651482 14.222772 13.668942 7.606099 0.000000 11 C 1.355058 1.320922 2.090695 7.804016 15.387275 12 C 1.323227 2.200162 1.340144 7.186461 14.581707 13 C 3.609538 2.432274 1.452851 4.917178 12.368046 14 C 4.477483 2.869915 2.437148 3.778046 11.369149 15 C 4.907242 3.726405 3.279739 3.579429 10.916576 16 C 5.521051 4.200071 4.190478 3.981494 11.029717 17 C 6.091674 5.140493 5.116949 4.770359 11.225642 18 C 6.352155 5.809047 5.485952 5.036533 11.070818 19 C 5.623412 5.334195 4.733607 4.996190 11.291902 20 C 4.741470 4.252633 3.527007 4.469969 11.360843 21 C 5.768352 4.327377 3.756023 2.409040 9.942812 22 C 7.076333 5.392131 5.044868 1.301681 8.864947 23 C 9.188419 7.256736 7.183050 2.307280 7.755301 24 C 9.291369 7.566066 7.256307 1.377050 6.853040 25 C 10.616448 8.979141 8.585969 2.459672 5.377263 26 C 11.797812 10.040690 9.745921 3.737804 4.820202 27 C 13.029863 11.342314 10.983123 4.877326 3.498394 28 C 13.199376 11.688954 11.193089 5.074707 2.582841 29 C 12.163609 10.800403 10.207294 4.229523 3.497604 30 C 10.838273 9.427033 8.866931 2.845857 4.819984 31 C 14.556278 13.094370 12.563371 6.476122 1.147951 32 H 2.151317 2.100113 3.131354 8.553764 16.133926 33 H 2.151290 3.228094 2.128495 7.333425 14.504485 34 H 5.845436 4.195469 4.456943 4.076507 11.128723 35 H 7.379651 6.888700 6.570108 5.490963 10.810832 36 H 6.016389 4.873941 4.030435 2.575108 9.721394 37 H 10.050115 8.035390 8.076074 3.350312 7.719062 38 H 11.845484 9.956900 9.790666 4.092456 5.622093 39 H 13.941280 12.180322 11.882430 5.839559 3.483785 40 H 12.476013 11.272942 10.584913 4.861935 3.482483 41 H 10.059658 8.801279 8.146885 2.479763 5.635985 42 H 3.934890 3.308300 2.069604 4.965855 12.156732 43 H 4.156434 2.791100 2.085279 5.149596 12.498150 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480848 2.536740 0.000000 14 C 4.054140 3.611817 1.517833 0.000000 15 C 4.643209 4.111098 2.696302 1.578624 0.000000 16 C 5.018508 5.023117 3.890674 2.590269 1.476018 17 C 5.721286 5.706106 4.983820 3.827125 2.448025 18 C 6.284825 5.838350 5.305549 4.376951 2.812232 19 C 5.786476 4.938296 4.521032 3.907498 2.443200 20 C 4.862815 3.892822 3.188025 2.690364 1.466981 21 C 5.469083 4.784088 2.599606 1.466880 1.586625 22 C 6.605181 6.170395 3.888044 2.618984 2.680072 23 C 8.504363 8.403503 6.089847 4.792200 4.887553 24 C 8.790685 8.374327 6.050696 4.834183 4.713952 25 C 10.188144 9.645024 7.335850 6.189235 5.939555 26 C 11.278976 10.864459 8.501550 7.333209 7.179497 27 C 12.568578 12.056820 9.711883 8.584451 8.345550 28 C 12.871775 12.163880 9.905599 8.851728 8.465299 29 C 11.937203 11.095919 8.932569 7.938509 7.451386 30 C 10.574103 9.792782 7.603911 6.569049 6.122379 31 C 14.266460 13.499760 11.267046 10.246387 9.819082 32 H 1.080247 3.137581 4.462846 4.870415 5.409951 33 H 3.151458 1.079544 2.875748 4.060883 4.421637 34 H 5.107851 5.452309 4.159984 2.758769 2.217306 35 H 7.335286 6.884926 6.353221 5.388479 3.813899 36 H 5.941575 4.879955 2.758067 2.175381 2.211541 37 H 9.279143 9.327995 7.031575 5.732924 5.865603 38 H 11.216192 10.979381 8.587921 7.387984 7.377837 39 H 13.422692 12.993475 10.617502 9.476041 9.294540 40 H 12.358129 11.374403 9.325966 8.418333 7.831002 41 H 9.895306 8.986120 6.908303 5.948165 5.394551 42 H 4.147108 2.667365 1.086016 2.177742 2.916855 43 H 3.903915 3.176743 1.092806 2.119280 3.568024 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412413 1.445810 0.000000 19 C 2.785207 2.390217 1.354072 0.000000 20 C 2.439357 2.727543 2.345772 1.339333 0.000000 21 C 2.639202 3.742199 4.076137 3.660806 2.643829 22 C 3.099036 4.148814 4.668528 4.602393 3.857179 23 C 4.749147 5.609780 6.343009 6.641872 6.123146 24 C 4.811880 5.548760 5.977387 6.153313 5.720203 25 C 6.044792 6.596183 6.832900 7.031171 6.760343 26 C 7.159084 7.710053 8.056260 8.351898 8.087807 27 C 8.346040 8.785238 8.997069 9.293948 9.132242 28 C 8.576791 8.898265 8.883262 9.099376 9.045021 29 C 7.681587 7.962723 7.799168 7.911504 7.887651 30 C 6.375163 6.761769 6.698470 6.788117 6.658065 31 C 9.931738 10.176527 10.076079 10.295656 10.316346 32 H 5.543380 6.167825 6.857428 6.518259 5.703327 33 H 5.508142 6.106170 5.992954 4.911684 3.915954 34 H 1.082053 2.112349 3.396661 3.867182 3.430062 35 H 3.310461 2.180385 1.088829 2.161087 3.326749 36 H 3.477415 4.395326 4.394390 3.716262 2.707473 37 H 5.579631 6.385549 7.205766 7.610135 7.134569 38 H 7.259875 7.900237 8.426060 8.776647 8.432983 39 H 9.229771 9.678405 9.961163 10.309353 10.139919 40 H 8.141009 8.318761 7.968735 8.004293 8.076677 41 H 5.786039 6.133490 5.915761 5.879371 5.768949 42 H 4.309630 5.251431 5.279471 4.283066 2.976209 43 H 4.675968 5.871954 6.293845 5.559752 4.224766 21 22 23 24 25 21 C 0.000000 22 C 1.477365 0.000000 23 C 3.889280 2.423803 0.000000 24 C 3.612478 2.217117 1.367518 0.000000 25 C 4.864747 3.588842 2.539629 1.475937 0.000000 26 C 6.094481 4.721527 3.027855 2.508420 1.400685 27 C 7.280115 5.974144 4.409311 3.779595 2.421947 28 C 7.451432 6.309397 5.209268 4.270231 2.794423 29 C 6.491980 5.521637 4.951048 3.765472 2.422135 30 C 5.132260 4.136759 3.769090 2.486367 1.400116 31 C 8.829187 7.726978 6.620097 5.705106 4.229314 32 H 6.294156 7.318100 9.047319 9.452869 10.878328 33 H 5.000856 6.454246 8.791013 8.601042 9.776883 34 H 2.953195 3.063128 4.299075 4.664776 5.990078 35 H 4.927575 5.331901 6.761070 6.311279 6.978806 36 H 1.085124 2.130121 4.480367 3.913467 4.952079 37 H 4.931789 3.482753 1.080097 2.211575 2.943838 38 H 6.289888 4.841412 2.736432 2.738452 2.162959 39 H 8.221026 6.865466 5.069964 4.653060 3.404427 40 H 6.952401 6.157056 5.890464 4.632749 3.404747 41 H 4.483427 3.744046 4.036528 2.679450 2.147860 42 H 2.759039 4.154053 6.485932 6.218462 7.371614 43 H 3.084380 4.121235 6.097278 6.160468 7.451632 26 27 28 29 30 26 C 0.000000 27 C 1.385432 0.000000 28 C 2.408061 1.399927 0.000000 29 C 2.788614 2.426182 1.399287 0.000000 30 C 2.413354 2.788274 2.407809 1.385982 0.000000 31 C 3.719674 2.453805 1.434891 2.453793 3.719954 32 H 11.911513 13.226793 13.597744 12.712904 11.340564 33 H 11.049875 12.173931 12.166418 11.029546 9.781644 34 H 6.959781 8.219725 8.624666 7.874322 6.549215 35 H 8.154796 8.975521 8.770774 7.697327 6.729039 36 H 6.256038 7.325618 7.326066 6.255014 4.967151 37 H 2.921652 4.252141 5.282997 5.305011 4.305678 38 H 1.084234 2.130828 3.384491 3.872690 3.402258 39 H 2.146484 1.083911 2.157789 3.408220 3.872171 40 H 3.872642 3.408376 2.157206 1.084034 2.147343 41 H 3.392923 3.871538 3.392047 2.144242 1.083297 42 H 8.614351 9.736182 9.781596 8.712992 7.444986 43 H 8.521263 9.749027 10.031031 9.146963 7.829107 31 32 33 34 35 31 C 0.000000 32 H 15.004923 0.000000 33 H 13.454508 4.167238 0.000000 34 H 10.011122 5.501148 6.077477 0.000000 35 H 9.873501 7.869532 6.986876 4.191516 0.000000 36 H 8.643635 6.864430 4.862441 3.962386 5.182362 37 H 6.622440 9.743893 9.769421 5.003783 7.564184 38 H 4.582599 11.780188 11.258258 6.901016 8.593070 39 H 2.676073 14.043891 13.147065 9.022964 9.926234 40 H 2.676187 13.174974 11.214185 8.457615 7.790077 41 H 4.595284 10.706339 8.908450 6.115556 5.977680 42 H 11.089773 5.196160 2.573874 4.785699 6.274609 43 H 11.395285 4.810018 3.531878 4.753634 7.328415 36 37 38 39 40 36 H 0.000000 37 H 5.552350 0.000000 38 H 6.594469 2.276921 0.000000 39 H 8.315296 4.704677 2.453228 0.000000 40 H 6.585150 6.322909 4.956690 4.303677 0.000000 41 H 4.188306 4.778430 4.296623 4.955438 2.474851 42 H 2.492563 7.491256 8.827757 10.691462 8.991209 43 H 3.230666 6.973048 8.525126 10.600866 9.603297 41 42 43 41 H 0.000000 42 H 6.651111 0.000000 43 H 7.229045 1.775574 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257993 0.0643711 0.0619981 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2815255586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2473724796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000077 0.000186 -0.000801 Rot= 1.000000 -0.000015 -0.000002 -0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3335 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1798 1306. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464360 A.U. after 11 cycles NFock= 11 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 0.000002134 0.000009882 -0.000025768 2 9 -0.000004632 -0.000004265 0.000008779 3 9 0.000000139 -0.000008745 -0.000003952 4 8 0.000056879 -0.000026971 0.000018630 5 1 0.000006086 -0.000006527 0.000006954 6 7 0.000031075 -0.000004608 -0.000018067 7 7 -0.000081811 0.000065827 -0.000004865 8 7 0.000105195 -0.000062684 -0.000013041 9 7 -0.000027303 0.000003254 -0.000013342 10 7 -0.008268692 0.011910395 0.026500904 11 6 0.000022995 -0.000048806 0.000029979 12 6 -0.000056918 0.000024023 0.000033008 13 6 -0.000012391 -0.000054124 0.000115725 14 6 -0.000168270 0.000179576 -0.000104781 15 6 0.000030158 0.000051690 -0.000014607 16 6 0.000032829 -0.000050399 -0.000024845 17 6 0.000015689 0.000002581 -0.000023910 18 6 -0.000029015 -0.000035260 -0.000031657 19 6 -0.000007691 0.000011559 0.000016237 20 6 -0.000026921 0.000014346 0.000014284 21 6 0.000028775 -0.000101567 0.000077989 22 6 0.000005251 0.000009758 -0.000008530 23 6 0.000019791 0.000004025 -0.000005709 24 6 0.000000222 -0.000027641 0.000004603 25 6 -0.000021849 0.000026940 0.000056953 26 6 0.000068738 -0.000001584 -0.000086717 27 6 0.000026181 0.000310863 0.000026168 28 6 0.000239634 -0.000313047 -0.000610970 29 6 -0.000101936 -0.000221296 0.000218632 30 6 -0.000028154 -0.000059457 -0.000085755 31 6 0.008050751 -0.011624923 -0.025964904 32 1 0.000003606 0.000022392 -0.000018432 33 1 -0.000008001 0.000012508 -0.000019170 34 1 -0.000011246 0.000004734 0.000015006 35 1 0.000017451 0.000017692 0.000015337 36 1 0.000058864 -0.000041666 -0.000010289 37 1 -0.000000450 0.000008804 0.000008293 38 1 0.000006374 -0.000008674 -0.000028269 39 1 0.000001598 0.000004740 0.000020836 40 1 -0.000006081 0.000008079 0.000017708 41 1 0.000011385 -0.000020675 -0.000017574 42 1 -0.000000620 0.000016235 -0.000037746 43 1 0.000020179 0.000003016 -0.000033124 ------------------------------------------------------------------- Cartesian Forces: Max 0.026500904 RMS 0.003722543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208356 RMS 0.001967113 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00330143 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23923 0.00003 0.00000 0.00004 0.00004 3.23927 R3 2.53847 0.00000 0.00000 0.00000 0.00000 2.53848 R4 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R5 1.84823 -0.00000 0.00000 -0.00001 -0.00001 1.84822 R6 2.59834 0.00001 0.00000 0.00001 0.00001 2.59836 R7 2.56069 0.00000 0.00000 0.00000 0.00000 2.56069 R8 2.50054 0.00000 0.00000 0.00000 0.00000 2.50054 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R11 2.53251 -0.00000 0.00000 -0.00000 -0.00000 2.53250 R12 2.74549 0.00001 0.00000 0.00002 0.00002 2.74551 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04004 0.00000 0.00000 0.00000 0.00000 2.04004 R18 2.86829 0.00000 0.00000 0.00000 0.00000 2.86829 R19 2.05227 0.00000 0.00000 0.00000 0.00000 2.05228 R20 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R21 2.98317 -0.00005 0.00000 -0.00008 -0.00008 2.98309 R22 2.77200 -0.00001 0.00000 -0.00001 -0.00001 2.77199 R23 2.78927 -0.00000 0.00000 -0.00000 -0.00000 2.78927 R24 2.77219 -0.00001 0.00000 -0.00001 -0.00001 2.77218 R25 2.99829 0.00004 0.00000 0.00007 0.00007 2.99836 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73219 -0.00000 0.00000 -0.00000 -0.00000 2.73218 R29 2.55882 0.00000 0.00000 0.00001 0.00001 2.55883 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53097 0.00000 0.00000 0.00000 0.00000 2.53098 R32 2.79182 0.00000 0.00000 0.00000 0.00000 2.79182 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58423 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78912 0.00006 0.00000 0.00009 0.00009 2.78921 R37 2.64691 -0.00009 0.00000 -0.00015 -0.00015 2.64676 R38 2.64584 -0.00008 0.00000 -0.00014 -0.00014 2.64570 R39 2.61809 0.00012 0.00000 0.00019 0.00019 2.61828 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64548 -0.00022 0.00000 -0.00037 -0.00037 2.64511 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71155 0.00064 0.00000 0.00106 0.00106 2.71262 R45 2.61913 0.00011 0.00000 0.00019 0.00019 2.61932 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00001 -0.00001 1.55428 A2 1.86637 0.00001 0.00000 0.00002 0.00002 1.86638 A3 1.79430 -0.00000 0.00000 -0.00000 -0.00000 1.79429 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09501 0.00001 0.00000 0.00002 0.00002 2.09503 A7 2.27742 -0.00001 0.00000 -0.00001 -0.00001 2.27741 A8 1.94936 0.00002 0.00000 0.00003 0.00003 1.94940 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15926 -0.00003 0.00000 -0.00005 -0.00005 2.15921 A11 2.12369 0.00003 0.00000 0.00004 0.00004 2.12374 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21321 -0.00002 0.00000 -0.00004 -0.00004 2.21318 A14 2.14395 0.00002 0.00000 0.00003 0.00003 2.14398 A15 1.92389 0.00001 0.00000 0.00002 0.00002 1.92390 A16 1.89093 -0.00003 0.00000 -0.00004 -0.00004 1.89088 A17 1.90560 -0.00002 0.00000 -0.00004 -0.00004 1.90557 A18 1.96274 0.00002 0.00000 0.00003 0.00003 1.96277 A19 1.87489 0.00002 0.00000 0.00003 0.00003 1.87491 A20 1.90519 0.00001 0.00000 0.00001 0.00001 1.90520 A21 1.97598 -0.00003 0.00000 -0.00005 -0.00005 1.97593 A22 2.00307 0.00002 0.00000 0.00003 0.00003 2.00309 A23 2.00853 0.00000 0.00000 0.00000 0.00000 2.00854 A24 2.11331 0.00002 0.00000 0.00003 0.00003 2.11334 A25 2.11420 -0.00000 0.00000 -0.00000 -0.00000 2.11419 A26 2.02361 -0.00002 0.00000 -0.00002 -0.00002 2.02359 A27 2.16525 0.00001 0.00000 0.00001 0.00001 2.16526 A28 1.95415 0.00000 0.00000 0.00001 0.00001 1.95416 A29 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07660 A30 2.09263 0.00001 0.00000 0.00002 0.00002 2.09264 A31 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A32 2.08353 0.00001 0.00000 0.00001 0.00001 2.08354 A33 2.10190 -0.00001 0.00000 -0.00001 -0.00001 2.10189 A34 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07537 0.00000 0.00000 0.00001 0.00001 2.07537 A36 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A37 2.04539 0.00000 0.00000 0.00001 0.00001 2.04539 A38 2.05950 0.00003 0.00000 0.00004 0.00004 2.05955 A39 2.16517 -0.00003 0.00000 -0.00005 -0.00005 2.16511 A40 2.11417 -0.00000 0.00000 -0.00001 -0.00001 2.11417 A41 2.05783 -0.00001 0.00000 -0.00002 -0.00002 2.05781 A42 2.10967 0.00001 0.00000 0.00002 0.00002 2.10969 A43 2.11170 -0.00000 0.00000 -0.00000 -0.00000 2.11170 A44 2.19261 0.00003 0.00000 0.00005 0.00005 2.19266 A45 2.02721 -0.00002 0.00000 -0.00003 -0.00003 2.02718 A46 2.12893 0.00001 0.00000 0.00001 0.00001 2.12894 A47 1.92554 0.00001 0.00000 0.00002 0.00002 1.92556 A48 1.94679 -0.00001 0.00000 -0.00001 -0.00001 1.94677 A49 1.99232 -0.00001 0.00000 -0.00001 -0.00001 1.99231 A50 2.19534 0.00001 0.00000 0.00001 0.00001 2.19535 A51 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09542 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10198 0.00000 0.00000 0.00001 0.00001 2.10199 A54 2.24942 -0.00002 0.00000 -0.00004 -0.00004 2.24938 A55 1.99704 -0.00003 0.00000 -0.00005 -0.00005 1.99699 A56 2.07825 0.00001 0.00000 0.00002 0.00002 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11817 0.00003 0.00000 0.00005 0.00005 2.11822 A59 2.08793 0.00004 0.00000 0.00007 0.00007 2.08800 A60 2.07708 -0.00007 0.00000 -0.00012 -0.00012 2.07697 A61 2.10752 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10287 -0.00002 0.00000 -0.00004 -0.00004 2.10283 A63 2.07274 0.00003 0.00000 0.00005 0.00005 2.07279 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08858 A65 2.09879 -0.00002 0.00000 -0.00003 -0.00003 2.09876 A66 2.09592 -0.00005 0.00000 -0.00009 -0.00009 2.09583 A67 2.09725 -0.00006 0.00000 -0.00010 -0.00010 2.09714 A68 2.09259 0.00002 0.00000 0.00003 0.00003 2.09262 A69 2.09335 0.00004 0.00000 0.00007 0.00007 2.09342 A70 2.08822 0.00008 0.00000 0.00013 0.00013 2.08834 A71 2.09574 -0.00006 0.00000 -0.00009 -0.00009 2.09565 A72 2.09923 -0.00002 0.00000 -0.00003 -0.00003 2.09919 A73 2.10781 -0.00001 0.00000 -0.00002 -0.00002 2.10780 A74 2.08026 -0.00002 0.00000 -0.00004 -0.00004 2.08022 A75 2.09511 0.00003 0.00000 0.00006 0.00006 2.09517 A76 3.14283 -0.00010 0.00000 -0.00016 -0.00016 3.14266 A77 3.13988 0.00011 0.00000 0.00017 0.00017 3.14006 D1 0.00686 -0.00002 0.00000 -0.00003 -0.00003 0.00684 D2 3.13279 -0.00001 0.00000 -0.00002 -0.00002 3.13276 D3 -0.00777 0.00001 0.00000 0.00002 0.00002 -0.00775 D4 3.12373 0.00000 0.00000 0.00000 0.00000 3.12374 D5 -0.84753 -0.00001 0.00000 -0.00002 -0.00002 -0.84755 D6 1.67873 -0.00000 0.00000 -0.00001 -0.00001 1.67872 D7 2.90010 0.00003 0.00000 0.00006 0.00006 2.90016 D8 -0.00798 0.00000 0.00000 0.00001 0.00001 -0.00797 D9 3.13493 -0.00002 0.00000 -0.00003 -0.00003 3.13490 D10 0.00656 0.00002 0.00000 0.00004 0.00004 0.00660 D11 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D12 -0.00148 0.00004 0.00000 0.00006 0.00006 -0.00142 D13 3.11741 0.00002 0.00000 0.00003 0.00003 3.11744 D14 0.00598 -0.00003 0.00000 -0.00004 -0.00004 0.00593 D15 -3.13691 -0.00000 0.00000 -0.00001 -0.00001 -3.13691 D16 -0.00341 -0.00004 0.00000 -0.00007 -0.00007 -0.00348 D17 3.13635 -0.00002 0.00000 -0.00003 -0.00003 3.13632 D18 -3.11916 -0.00002 0.00000 -0.00003 -0.00003 -3.11919 D19 0.02060 0.00000 0.00000 0.00000 0.00000 0.02060 D20 -0.84376 0.00002 0.00000 0.00004 0.00004 -0.84372 D21 -2.99820 0.00001 0.00000 0.00002 0.00002 -2.99818 D22 1.21190 0.00003 0.00000 0.00006 0.00006 1.21196 D23 2.26969 -0.00000 0.00000 -0.00000 -0.00000 2.26969 D24 0.11525 -0.00001 0.00000 -0.00002 -0.00002 0.11523 D25 -1.95783 0.00001 0.00000 0.00002 0.00002 -1.95782 D26 -0.00390 0.00001 0.00000 0.00002 0.00002 -0.00388 D27 -3.13081 0.00001 0.00000 0.00002 0.00002 -3.13079 D28 -0.00235 -0.00000 0.00000 -0.00001 -0.00001 -0.00236 D29 -3.13504 -0.00000 0.00000 -0.00001 -0.00001 -3.13505 D30 1.17797 0.00002 0.00000 0.00003 0.00003 1.17800 D31 -1.30502 0.00001 0.00000 0.00002 0.00002 -1.30500 D32 -2.61054 -0.00003 0.00000 -0.00005 -0.00005 -2.61059 D33 -2.99315 0.00000 0.00000 0.00001 0.00001 -2.99314 D34 0.80705 -0.00000 0.00000 -0.00001 -0.00001 0.80704 D35 -0.49847 -0.00005 0.00000 -0.00008 -0.00008 -0.49855 D36 -0.89655 0.00003 0.00000 0.00006 0.00006 -0.89649 D37 2.90365 0.00003 0.00000 0.00004 0.00004 2.90369 D38 1.59813 -0.00002 0.00000 -0.00003 -0.00003 1.59810 D39 -0.03260 0.00001 0.00000 0.00001 0.00001 -0.03259 D40 -2.58429 0.00001 0.00000 0.00002 0.00002 -2.58427 D41 2.44097 -0.00000 0.00000 -0.00000 -0.00000 2.44096 D42 -0.11073 0.00000 0.00000 0.00000 0.00000 -0.11072 D43 0.08354 -0.00005 0.00000 -0.00008 -0.00008 0.08346 D44 2.68013 -0.00004 0.00000 -0.00007 -0.00007 2.68006 D45 -2.39999 0.00002 0.00000 0.00003 0.00003 -2.39996 D46 0.19660 0.00002 0.00000 0.00003 0.00003 0.19664 D47 -2.87331 0.00000 0.00000 0.00000 0.00000 -2.87330 D48 0.28404 0.00001 0.00000 0.00001 0.00001 0.28405 D49 -0.25176 0.00000 0.00000 0.00000 0.00000 -0.25176 D50 2.90559 0.00001 0.00000 0.00001 0.00001 2.90560 D51 2.31229 0.00001 0.00000 0.00002 0.00002 2.31231 D52 -0.81355 0.00002 0.00000 0.00003 0.00003 -0.81352 D53 0.01636 -0.00000 0.00000 -0.00001 -0.00001 0.01635 D54 3.06305 -0.00001 0.00000 -0.00001 -0.00001 3.06304 D55 -2.55555 0.00001 0.00000 0.00001 0.00001 -2.55554 D56 0.49114 0.00000 0.00000 0.00000 0.00000 0.49114 D57 1.16952 0.00000 0.00000 0.00000 0.00000 1.16952 D58 -2.06697 -0.00000 0.00000 -0.00001 -0.00001 -2.06698 D59 -0.23678 -0.00004 0.00000 -0.00006 -0.00006 -0.23684 D60 -2.57307 -0.00005 0.00000 -0.00008 -0.00008 -2.57315 D61 2.28107 -0.00003 0.00000 -0.00004 -0.00004 2.28102 D62 -0.05522 -0.00004 0.00000 -0.00006 -0.00006 -0.05528 D63 3.12831 0.00001 0.00000 0.00001 0.00001 3.12832 D64 -0.20714 -0.00000 0.00000 -0.00000 -0.00000 -0.20714 D65 -0.02921 0.00000 0.00000 0.00001 0.00001 -0.02921 D66 2.91853 -0.00001 0.00000 -0.00001 -0.00001 2.91852 D67 -2.85044 -0.00001 0.00000 -0.00002 -0.00002 -2.85045 D68 0.45742 0.00000 0.00000 0.00001 0.00001 0.45743 D69 0.48148 -0.00000 0.00000 -0.00000 -0.00000 0.48148 D70 -2.49385 0.00001 0.00000 0.00002 0.00002 -2.49383 D71 -0.24886 0.00000 0.00000 0.00001 0.00001 -0.24885 D72 2.71544 -0.00001 0.00000 -0.00001 -0.00001 2.71543 D73 2.79746 -0.00001 0.00000 -0.00002 -0.00002 2.79744 D74 -0.24641 -0.00000 0.00000 -0.00001 -0.00001 -0.24642 D75 -0.05626 0.00002 0.00000 0.00003 0.00003 -0.05623 D76 3.06881 0.00002 0.00000 0.00003 0.00003 3.06884 D77 1.28152 -0.00000 0.00000 -0.00001 -0.00001 1.28152 D78 -1.87659 -0.00000 0.00000 -0.00000 -0.00000 -1.87659 D79 -2.67390 0.00002 0.00000 0.00003 0.00003 -2.67388 D80 0.45117 0.00002 0.00000 0.00003 0.00003 0.45120 D81 0.00747 -0.00001 0.00000 -0.00001 -0.00001 0.00746 D82 3.13938 -0.00001 0.00000 -0.00001 -0.00001 3.13937 D83 -3.12295 0.00000 0.00000 0.00000 0.00000 -3.12294 D84 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D85 -2.96039 0.00001 0.00000 0.00002 0.00002 -2.96036 D86 0.18191 0.00001 0.00000 0.00002 0.00002 0.18193 D87 0.19129 0.00001 0.00000 0.00002 0.00002 0.19131 D88 -2.94960 0.00001 0.00000 0.00002 0.00002 -2.94958 D89 -3.13230 0.00000 0.00000 0.00000 0.00000 -3.13230 D90 0.02133 -0.00000 0.00000 -0.00001 -0.00001 0.02132 D91 0.00860 0.00000 0.00000 0.00000 0.00000 0.00860 D92 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12097 D93 3.13397 0.00001 0.00000 0.00001 0.00001 3.13398 D94 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D95 -0.00694 0.00001 0.00000 0.00001 0.00001 -0.00693 D96 3.13629 -0.00001 0.00000 -0.00001 -0.00001 3.13628 D97 -0.00442 -0.00001 0.00000 -0.00001 -0.00001 -0.00443 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12535 -0.00000 0.00000 -0.00000 -0.00000 3.12534 D100 -0.01055 0.00000 0.00000 0.00001 0.00001 -0.01055 D101 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00151 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13439 -0.00000 0.00000 -0.00001 -0.00001 3.13438 D104 -0.00415 -0.00000 0.00000 -0.00001 -0.00001 -0.00416 D105 0.00315 0.00001 0.00000 0.00001 0.00001 0.00316 D106 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14149 0.00001 0.00000 0.00001 0.00001 -3.14148 D108 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00113 -0.00001 0.00000 -0.00002 -0.00002 0.00112 D110 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D111 -3.13884 -0.00000 0.00000 -0.00001 -0.00001 -3.13885 D112 0.00111 0.00001 0.00000 0.00001 0.00001 0.00112 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044460 0.000006 NO RMS Displacement 0.003301 0.000004 NO Predicted change in Energy=-4.925216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723910 5.242660 7.312635 2 9 0 -1.079880 8.008745 3.876691 3 9 0 3.941405 9.709911 4.071912 4 8 0 3.116013 5.632717 4.851550 5 1 0 3.285528 5.417790 3.912599 6 7 0 5.203324 7.490585 0.928907 7 7 0 4.352522 6.049683 2.436048 8 7 0 4.957277 7.086738 3.063578 9 7 0 2.066671 7.505032 8.474301 10 7 0 -0.537928 9.416773 15.389768 11 6 0 4.523724 6.341088 1.159098 12 6 0 5.453967 7.932778 2.150618 13 6 0 4.961352 7.156153 4.514773 14 6 0 3.563511 6.916733 5.055638 15 6 0 2.448596 8.029651 4.954129 16 6 0 1.092597 7.556106 4.614058 17 6 0 0.153137 8.429884 4.203459 18 6 0 0.393154 9.848850 4.342343 19 6 0 1.682270 10.262889 4.325959 20 6 0 2.690703 9.393523 4.471164 21 6 0 3.117442 7.539189 6.306752 22 6 0 2.336501 6.872604 7.369016 23 6 0 1.064299 5.466649 8.878856 24 6 0 1.344926 6.720787 9.346278 25 6 0 0.942960 7.281851 10.650949 26 6 0 0.400636 6.472047 11.656833 27 6 0 0.017431 7.014049 12.873012 28 6 0 0.178612 8.385504 13.101877 29 6 0 0.725627 9.204419 12.108099 30 6 0 1.103476 8.651134 10.894703 31 6 0 -0.214963 8.951955 14.360751 32 1 0 4.145725 5.700830 0.375439 33 1 0 5.977485 8.838896 2.415751 34 1 0 0.857504 6.504447 4.711944 35 1 0 -0.448498 10.485994 4.609212 36 1 0 3.760836 8.313574 6.711559 37 1 0 0.506249 4.674452 9.355940 38 1 0 0.283414 5.405504 11.500853 39 1 0 -0.400294 6.379604 13.646232 40 1 0 0.851153 10.266144 12.287360 41 1 0 1.527250 9.279421 10.120613 42 1 0 5.360428 8.122217 4.809550 43 1 0 5.604945 6.366437 4.910194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226680 0.000000 3 F 5.947765 5.305221 0.000000 4 O 2.854301 4.919489 4.232329 0.000000 5 H 3.745606 5.076527 4.344866 0.978038 0.000000 6 N 7.609960 6.959639 4.049238 4.816189 4.108144 7 N 5.598392 5.951837 4.030178 2.745445 1.928204 8 N 5.648874 6.161048 2.988272 2.949793 2.510174 9 N 2.566180 5.593972 5.268505 4.210820 5.162491 10 N 9.369056 11.611512 12.175558 11.778132 12.741118 11 C 6.849200 6.447230 4.491387 4.014679 3.157116 12 C 6.913501 6.758421 3.022816 4.248688 3.759239 13 C 4.687273 6.134374 2.785336 2.416517 2.488555 14 C 3.358674 4.913602 2.985358 1.374992 1.905424 15 C 3.722236 3.689370 2.414551 2.490232 2.933779 16 C 3.610112 2.338429 3.612271 2.801791 3.142194 17 C 4.721515 1.343304 4.000843 4.125869 4.355362 18 C 5.640083 2.402633 3.561252 5.044702 5.308935 19 C 5.841633 3.593394 2.339661 4.875485 5.120184 20 C 5.122335 4.060579 1.350465 3.803845 4.058604 21 C 2.868411 4.872699 3.222647 2.398384 3.203210 22 C 1.742172 5.015856 4.636477 2.912489 3.868327 23 C 1.714148 6.006780 7.027782 4.522864 5.440584 24 C 2.542477 6.120041 6.595111 4.952092 5.915116 25 C 3.989050 7.107097 7.626917 6.408964 7.373446 26 C 4.704731 8.067464 8.975067 7.374932 8.331099 27 C 6.080105 9.117418 10.006228 8.709371 9.670445 28 C 6.766146 9.318252 9.871825 9.180090 10.144116 29 C 6.299887 8.511496 8.670469 8.433771 9.383915 30 C 4.983357 7.377818 7.464939 7.048463 7.997852 31 C 8.197196 10.561877 11.122504 10.608376 11.571846 32 H 7.362052 6.700163 5.456958 4.593530 3.651240 33 H 7.416556 7.254647 2.765350 4.939709 4.603386 34 H 3.017675 2.591142 4.493893 2.424925 2.777602 35 H 6.286526 2.659321 4.490238 6.026504 6.333633 36 H 3.733749 5.618000 2.991671 3.326022 4.055325 37 H 2.445537 6.607230 8.067037 5.293266 6.156858 38 H 4.432010 8.170880 9.332629 7.231076 8.160541 39 H 6.776380 9.927733 11.027642 9.500983 10.452463 40 H 7.123551 8.919870 8.795034 9.049281 9.978443 41 H 4.921266 6.884643 6.526887 6.601942 7.519520 42 H 5.270821 6.508507 2.253554 3.352130 3.524721 43 H 4.700749 6.960761 3.827389 2.595490 2.697188 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186425 1.354624 0.000000 9 N 8.171400 6.618433 6.148699 0.000000 10 N 15.677649 14.249655 13.695302 7.632980 0.000000 11 C 1.355060 1.320920 2.090696 7.804106 15.414024 12 C 1.323229 2.200159 1.340142 7.186495 14.607537 13 C 3.609547 2.432292 1.452860 4.917190 12.394274 14 C 4.477522 2.869941 2.437168 3.778079 11.395888 15 C 4.907294 3.726384 3.279748 3.579483 10.942852 16 C 5.521115 4.200017 4.190471 3.981570 11.056068 17 C 6.091745 5.140421 5.116945 4.770435 11.251001 18 C 6.352220 5.808977 5.485957 5.036587 11.095008 19 C 5.623474 5.334146 4.733626 4.996226 11.316053 20 C 4.741521 4.252599 3.527026 4.470002 11.385979 21 C 5.768404 4.327401 3.756046 2.409057 9.969365 22 C 7.076411 5.392190 5.044911 1.301701 8.891996 23 C 9.188555 7.256867 7.183135 2.307254 7.782197 24 C 9.291499 7.566194 7.256398 1.377062 6.880208 25 C 10.616608 8.979307 8.586094 2.459742 5.404380 26 C 11.797950 10.040850 9.746017 3.737812 4.846351 27 C 13.030051 11.342541 10.983277 4.877408 3.523573 28 C 13.199615 11.689204 11.193297 5.074886 2.609864 29 C 12.163936 10.800708 10.207585 4.229752 3.522928 30 C 10.838483 9.427231 8.867110 2.845987 4.846238 31 C 14.557056 13.095176 12.564124 6.476861 1.174410 32 H 2.151294 2.100136 3.131365 8.553898 16.160907 33 H 2.151273 3.228100 2.128512 7.333463 14.529613 34 H 5.845510 4.195433 4.456940 4.076590 11.155483 35 H 7.379716 6.888634 6.570109 5.491004 10.833819 36 H 6.016406 4.873940 4.030430 2.575111 9.747191 37 H 10.050274 8.035545 8.076175 3.350281 7.745127 38 H 11.845637 9.957072 9.790769 4.092437 5.646994 39 H 13.941491 12.180572 11.882600 5.839639 3.504748 40 H 12.476361 11.273264 10.585227 4.862164 3.503700 41 H 10.059867 8.801472 8.147067 2.479874 5.661079 42 H 3.934849 3.308291 2.069581 4.965899 12.182261 43 H 4.156399 2.791110 2.085257 5.149626 12.524413 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480863 2.536739 0.000000 14 C 4.054183 3.611829 1.517833 0.000000 15 C 4.643239 4.111121 2.696290 1.578584 0.000000 16 C 5.018531 5.023143 3.890641 2.590213 1.476017 17 C 5.721297 5.706143 4.983798 3.827072 2.448024 18 C 6.284827 5.838391 5.305543 4.376901 2.812225 19 C 5.786484 4.938342 4.521044 3.907462 2.443196 20 C 4.862829 3.892857 3.188036 2.690333 1.466976 21 C 5.469133 4.784110 2.599598 1.466873 1.586662 22 C 6.605267 6.170433 3.888053 2.619012 2.680113 23 C 8.504524 8.403581 6.089883 4.792265 4.887611 24 C 8.790839 8.374405 6.050746 4.834264 4.714041 25 C 10.188334 9.645129 7.335935 6.189354 5.939689 26 C 11.279160 10.864530 8.501597 7.333301 7.179590 27 C 12.568825 12.056937 9.711989 8.584608 8.345701 28 C 12.872048 12.164062 9.905770 8.851938 8.465534 29 C 11.937539 11.096202 8.932825 7.938785 7.451710 30 C 10.574328 9.792948 7.604057 6.569216 6.122582 31 C 14.267285 13.500475 11.267761 10.247152 9.819864 32 H 1.080247 3.137571 4.462880 4.870488 5.409996 33 H 3.151452 1.079545 2.875768 4.060909 4.421685 34 H 5.107893 5.452338 4.159948 2.758728 2.217312 35 H 7.335293 6.884961 6.353207 5.388426 3.813888 36 H 5.941593 4.879947 2.758031 2.175357 2.211593 37 H 9.279332 9.328090 7.031620 5.732999 5.865664 38 H 11.216392 10.979464 8.587968 7.388075 7.377923 39 H 13.422964 12.993609 10.617619 9.476211 9.294702 40 H 12.358482 11.374710 9.326248 8.418625 7.831347 41 H 9.895526 8.986289 6.908457 5.948331 5.394753 42 H 4.147083 2.667313 1.086018 2.177765 2.916888 43 H 3.903896 3.176709 1.092805 2.119300 3.568018 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412411 1.445808 0.000000 19 C 2.785210 2.390222 1.354074 0.000000 20 C 2.439357 2.727546 2.345773 1.339335 0.000000 21 C 2.639223 3.742229 4.076172 3.660847 2.643869 22 C 3.099075 4.148849 4.668553 4.602418 3.857206 23 C 4.749224 5.609841 6.343033 6.641888 6.123176 24 C 4.811999 5.548870 5.977458 6.153364 5.720260 25 C 6.044970 6.596357 6.833028 7.031263 6.760437 26 C 7.159237 7.710198 8.056340 8.351932 8.087847 27 C 8.346265 8.785451 8.997198 9.294018 9.132324 28 C 8.577083 8.898565 8.883516 9.099577 9.045215 29 C 7.681943 7.963101 7.799538 7.911841 7.887970 30 C 6.375399 6.762014 6.698694 6.788310 6.658249 31 C 9.932579 10.177359 10.076841 10.296363 10.317064 32 H 5.543422 6.167839 6.857418 6.518252 5.703335 33 H 5.508197 6.106244 5.993039 4.911774 3.916027 34 H 1.082052 2.112344 3.396653 3.867184 3.430066 35 H 3.310475 2.180410 1.088829 2.161060 3.326730 36 H 3.477465 4.395404 4.394489 3.716362 2.707553 37 H 5.579711 6.385610 7.205785 7.610149 7.134599 38 H 7.260014 7.900367 8.426127 8.776678 8.433022 39 H 9.230008 9.678631 9.961304 10.309436 10.140013 40 H 8.141386 8.319166 7.969140 8.004665 8.077025 41 H 5.786268 6.133727 5.915981 5.879563 5.769136 42 H 4.309649 5.251465 5.279522 4.283127 2.976265 43 H 4.675927 5.871925 6.293840 5.559771 4.224785 21 22 23 24 25 21 C 0.000000 22 C 1.477366 0.000000 23 C 3.889285 2.423803 0.000000 24 C 3.612522 2.217167 1.367515 0.000000 25 C 4.864837 3.588944 2.539684 1.475987 0.000000 26 C 6.094522 4.721587 3.027941 2.508430 1.400607 27 C 7.280221 5.974283 4.409497 3.779696 2.421960 28 C 7.451624 6.309599 5.209421 4.270375 2.794518 29 C 6.492257 5.521882 4.951124 3.765583 2.422145 30 C 5.132424 4.136905 3.769101 2.486395 1.400042 31 C 8.829934 7.727743 6.620803 5.705813 4.229972 32 H 6.294235 7.318229 9.047548 9.453081 10.878577 33 H 5.000897 6.454294 8.791085 8.601115 9.776979 34 H 2.953206 3.063169 4.299180 4.664915 5.990279 35 H 4.927599 5.331916 6.761083 6.311335 6.978916 36 H 1.085125 2.130112 4.480343 3.913481 4.952138 37 H 4.931794 3.482751 1.080095 2.211551 2.943857 38 H 6.289913 4.841448 2.736492 2.738425 2.162872 39 H 8.221136 6.865605 5.070147 4.653150 3.404424 40 H 6.952699 6.157311 5.890541 4.632853 3.404742 41 H 4.483599 3.744188 4.036523 2.679449 2.147774 42 H 2.759079 4.154099 6.485986 6.218533 7.371714 43 H 3.084379 4.121256 6.097325 6.160533 7.451736 26 27 28 29 30 26 C 0.000000 27 C 1.385534 0.000000 28 C 2.408063 1.399732 0.000000 29 C 2.788390 2.425769 1.399086 0.000000 30 C 2.413141 2.788055 2.407811 1.386082 0.000000 31 C 3.720226 2.454150 1.435455 2.454157 3.720519 32 H 11.911772 13.227120 13.598077 12.713281 11.340833 33 H 11.049923 12.174014 12.166585 11.029833 9.781812 34 H 6.959976 8.220003 8.624979 7.874665 6.549449 35 H 8.154861 8.975627 8.771015 7.697682 6.729244 36 H 6.256029 7.325664 7.326232 6.255297 4.967313 37 H 2.921747 4.252347 5.283115 5.305007 4.305633 38 H 1.084244 2.130959 3.384474 3.872474 3.402063 39 H 2.146566 1.083921 2.157566 3.407805 3.871962 40 H 3.872428 3.407961 2.156978 1.084044 2.147421 41 H 3.392724 3.871326 3.392027 2.144370 1.083302 42 H 8.614399 9.736276 9.781780 8.713286 7.445164 43 H 8.521334 9.749164 10.031222 9.147225 7.829267 31 32 33 34 35 31 C 0.000000 32 H 15.005811 0.000000 33 H 13.455193 4.167215 0.000000 34 H 10.011991 5.501225 6.077529 0.000000 35 H 9.874226 7.869530 6.986949 4.191528 0.000000 36 H 8.644342 6.864473 4.862454 3.962415 5.182447 37 H 6.623089 9.744159 9.769506 5.003895 7.564191 38 H 4.583089 11.780471 11.258317 6.901198 8.593124 39 H 2.676168 14.044251 13.147163 9.023256 9.926354 40 H 2.676312 13.175362 11.214499 8.457974 7.790468 41 H 4.595792 10.706594 8.908623 6.115778 5.977871 42 H 11.090486 5.196149 2.573842 4.785711 6.274647 43 H 11.396020 4.810026 3.531867 4.753583 7.328405 36 37 38 39 40 36 H 0.000000 37 H 5.552324 0.000000 38 H 6.594442 2.277003 0.000000 39 H 8.315344 4.704888 2.453361 0.000000 40 H 6.585464 6.322910 4.956484 4.303237 0.000000 41 H 4.188487 4.778379 4.296442 4.955235 2.474979 42 H 2.492579 7.491315 8.827804 10.691565 8.991530 43 H 3.230635 6.973104 8.525191 10.601012 9.603585 41 42 43 41 H 0.000000 42 H 6.651298 0.000000 43 H 7.229216 1.775580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643134 0.0619453 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4066923149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3725495749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000098 -0.000177 0.000785 Rot= 1.000000 0.000014 0.000001 -0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2418 2036. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2824 1255. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452100 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022685 0.000002888 0.000019347 2 9 0.000002212 -0.000001312 0.000009892 3 9 -0.000004765 -0.000009068 -0.000003145 4 8 0.000047402 -0.000025896 0.000031211 5 1 0.000006050 -0.000006678 0.000001921 6 7 0.000028053 -0.000004873 -0.000012304 7 7 -0.000077114 0.000058390 -0.000001861 8 7 0.000093679 -0.000057078 -0.000009623 9 7 -0.000026355 0.000021028 -0.000013204 10 7 0.009192324 -0.013230416 -0.029159879 11 6 0.000021971 -0.000041809 0.000024032 12 6 -0.000049206 0.000024203 0.000025540 13 6 -0.000003591 -0.000048266 0.000106013 14 6 -0.000155669 0.000159860 -0.000117041 15 6 0.000031515 0.000039025 0.000002667 16 6 0.000022951 -0.000047003 -0.000023295 17 6 0.000010892 -0.000004430 -0.000024541 18 6 -0.000023266 -0.000022043 -0.000029156 19 6 -0.000006519 -0.000001962 0.000013660 20 6 -0.000021202 0.000028838 0.000013051 21 6 0.000024334 -0.000085542 0.000076708 22 6 -0.000001480 0.000047106 0.000033952 23 6 0.000012873 -0.000031133 -0.000016558 24 6 0.000015557 0.000018318 0.000019167 25 6 0.000014978 -0.000035492 -0.000082047 26 6 -0.000029973 -0.000007107 0.000151953 27 6 -0.000058279 -0.000366018 -0.000071460 28 6 -0.000196296 0.000303474 0.000754672 29 6 0.000167345 0.000201739 -0.000265745 30 6 -0.000055603 0.000119196 0.000085847 31 6 -0.009032862 0.012972570 0.028510361 32 1 0.000002095 0.000018782 -0.000014584 33 1 -0.000008090 0.000011359 -0.000015546 34 1 -0.000011121 0.000004051 0.000012651 35 1 0.000014882 0.000012879 0.000015296 36 1 0.000054866 -0.000039776 -0.000009820 37 1 -0.000001642 0.000001184 0.000006140 38 1 -0.000003352 0.000010595 0.000005212 39 1 0.000010610 0.000009526 -0.000000583 40 1 -0.000005671 -0.000012138 0.000004808 41 1 0.000004445 -0.000005289 0.000008519 42 1 -0.000002057 0.000014765 -0.000033971 43 1 0.000017762 0.000003554 -0.000028256 ------------------------------------------------------------------- Cartesian Forces: Max 0.029159879 RMS 0.004104972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313816 RMS 0.002169312 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329483 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29225 R2 3.23927 -0.00003 0.00000 -0.00005 -0.00005 3.23922 R3 2.53848 -0.00000 0.00000 -0.00001 -0.00001 2.53847 R4 2.55201 -0.00000 0.00000 -0.00001 -0.00001 2.55200 R5 1.84822 0.00000 0.00000 0.00000 0.00000 1.84822 R6 2.59836 0.00001 0.00000 0.00002 0.00002 2.59837 R7 2.56069 0.00000 0.00000 0.00001 0.00001 2.56070 R8 2.50054 0.00000 0.00000 0.00000 0.00000 2.50054 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53250 -0.00000 0.00000 -0.00000 -0.00000 2.53250 R12 2.74551 0.00000 0.00000 0.00001 0.00001 2.74551 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04004 0.00000 0.00000 0.00000 0.00000 2.04004 R18 2.86829 -0.00000 0.00000 -0.00000 -0.00000 2.86829 R19 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R20 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R21 2.98309 -0.00004 0.00000 -0.00006 -0.00006 2.98303 R22 2.77199 -0.00001 0.00000 -0.00002 -0.00002 2.77197 R23 2.78927 0.00000 0.00000 0.00001 0.00001 2.78927 R24 2.77218 0.00000 0.00000 0.00000 0.00000 2.77218 R25 2.99836 0.00003 0.00000 0.00004 0.00004 2.99840 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73218 -0.00000 0.00000 -0.00000 -0.00000 2.73218 R29 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55883 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53098 -0.00001 0.00000 -0.00001 -0.00001 2.53097 R32 2.79182 -0.00001 0.00000 -0.00002 -0.00002 2.79180 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58423 0.00001 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64676 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00015 0.00015 2.64584 R39 2.61828 -0.00013 0.00000 -0.00020 -0.00020 2.61808 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64511 0.00025 0.00000 0.00038 0.00038 2.64549 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71262 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61932 -0.00013 0.00000 -0.00020 -0.00020 2.61912 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55428 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86638 0.00001 0.00000 0.00001 0.00001 1.86640 A3 1.79429 -0.00000 0.00000 -0.00000 -0.00000 1.79429 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A7 2.27741 -0.00000 0.00000 -0.00001 -0.00001 2.27740 A8 1.94940 -0.00002 0.00000 -0.00003 -0.00003 1.94936 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15921 -0.00002 0.00000 -0.00003 -0.00003 2.15918 A11 2.12374 0.00002 0.00000 0.00003 0.00003 2.12377 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21318 -0.00002 0.00000 -0.00002 -0.00002 2.21315 A14 2.14398 0.00002 0.00000 0.00002 0.00002 2.14400 A15 1.92390 -0.00000 0.00000 -0.00000 -0.00000 1.92390 A16 1.89088 -0.00002 0.00000 -0.00003 -0.00003 1.89086 A17 1.90557 -0.00002 0.00000 -0.00003 -0.00003 1.90554 A18 1.96277 0.00002 0.00000 0.00003 0.00003 1.96280 A19 1.87491 0.00002 0.00000 0.00002 0.00002 1.87494 A20 1.90520 0.00000 0.00000 0.00001 0.00001 1.90520 A21 1.97593 -0.00003 0.00000 -0.00004 -0.00004 1.97588 A22 2.00309 0.00001 0.00000 0.00002 0.00002 2.00311 A23 2.00854 -0.00000 0.00000 -0.00001 -0.00001 2.00853 A24 2.11334 0.00002 0.00000 0.00003 0.00003 2.11338 A25 2.11419 0.00000 0.00000 0.00000 0.00000 2.11419 A26 2.02359 -0.00002 0.00000 -0.00003 -0.00003 2.02356 A27 2.16526 0.00001 0.00000 0.00002 0.00002 2.16528 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07660 -0.00001 0.00000 -0.00001 -0.00001 2.07658 A30 2.09264 0.00001 0.00000 0.00002 0.00002 2.09266 A31 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08354 0.00001 0.00000 0.00001 0.00001 2.08356 A33 2.10189 -0.00001 0.00000 -0.00001 -0.00001 2.10188 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A36 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08466 A37 2.04539 0.00000 0.00000 0.00000 0.00000 2.04540 A38 2.05955 0.00002 0.00000 0.00003 0.00003 2.05958 A39 2.16511 -0.00002 0.00000 -0.00004 -0.00004 2.16508 A40 2.11417 0.00000 0.00000 0.00000 0.00000 2.11417 A41 2.05781 -0.00001 0.00000 -0.00001 -0.00001 2.05780 A42 2.10969 0.00001 0.00000 0.00002 0.00002 2.10971 A43 2.11170 -0.00000 0.00000 -0.00001 -0.00001 2.11170 A44 2.19266 0.00001 0.00000 0.00002 0.00002 2.19268 A45 2.02718 -0.00001 0.00000 -0.00001 -0.00001 2.02716 A46 2.12894 -0.00000 0.00000 -0.00001 -0.00001 2.12893 A47 1.92556 0.00002 0.00000 0.00003 0.00003 1.92559 A48 1.94677 -0.00000 0.00000 -0.00000 -0.00000 1.94677 A49 1.99231 0.00001 0.00000 0.00001 0.00001 1.99232 A50 2.19535 -0.00002 0.00000 -0.00002 -0.00002 2.19533 A51 2.09542 0.00001 0.00000 0.00001 0.00001 2.09543 A52 1.93176 -0.00002 0.00000 -0.00002 -0.00002 1.93174 A53 2.10199 0.00002 0.00000 0.00002 0.00002 2.10201 A54 2.24938 0.00000 0.00000 0.00000 0.00000 2.24938 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99703 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00001 -0.00001 2.20787 A58 2.11822 -0.00003 0.00000 -0.00005 -0.00005 2.11817 A59 2.08800 -0.00005 0.00000 -0.00007 -0.00007 2.08793 A60 2.07697 0.00008 0.00000 0.00012 0.00012 2.07709 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10283 0.00000 0.00000 0.00000 0.00000 2.10283 A63 2.07279 -0.00001 0.00000 -0.00001 -0.00001 2.07278 A64 2.08858 -0.00008 0.00000 -0.00012 -0.00012 2.08847 A65 2.09876 0.00005 0.00000 0.00007 0.00007 2.09883 A66 2.09583 0.00003 0.00000 0.00005 0.00005 2.09587 A67 2.09714 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09262 -0.00004 0.00000 -0.00007 -0.00007 2.09256 A69 2.09342 -0.00002 0.00000 -0.00003 -0.00003 2.09339 A70 2.08834 -0.00008 0.00000 -0.00011 -0.00011 2.08823 A71 2.09565 0.00003 0.00000 0.00005 0.00005 2.09569 A72 2.09919 0.00005 0.00000 0.00007 0.00007 2.09926 A73 2.10780 0.00000 0.00000 0.00001 0.00001 2.10780 A74 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A75 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A76 3.14266 -0.00009 0.00000 -0.00013 -0.00013 3.14253 A77 3.14006 0.00008 0.00000 0.00013 0.00013 3.14018 D1 0.00684 -0.00002 0.00000 -0.00002 -0.00002 0.00681 D2 3.13276 -0.00001 0.00000 -0.00002 -0.00002 3.13274 D3 -0.00775 0.00001 0.00000 0.00002 0.00002 -0.00773 D4 3.12374 0.00000 0.00000 0.00000 0.00000 3.12374 D5 -0.84755 -0.00002 0.00000 -0.00002 -0.00002 -0.84758 D6 1.67872 0.00000 0.00000 0.00000 0.00000 1.67872 D7 2.90016 0.00003 0.00000 0.00004 0.00004 2.90020 D8 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D9 3.13490 -0.00002 0.00000 -0.00003 -0.00003 3.13488 D10 0.00660 0.00002 0.00000 0.00003 0.00003 0.00663 D11 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13310 D12 -0.00142 0.00003 0.00000 0.00005 0.00005 -0.00137 D13 3.11744 0.00002 0.00000 0.00002 0.00002 3.11746 D14 0.00593 -0.00002 0.00000 -0.00003 -0.00003 0.00590 D15 -3.13691 -0.00000 0.00000 -0.00001 -0.00001 -3.13692 D16 -0.00348 -0.00004 0.00000 -0.00005 -0.00005 -0.00353 D17 3.13632 -0.00002 0.00000 -0.00003 -0.00003 3.13629 D18 -3.11919 -0.00002 0.00000 -0.00002 -0.00002 -3.11922 D19 0.02060 0.00000 0.00000 0.00000 0.00000 0.02060 D20 -0.84372 0.00002 0.00000 0.00003 0.00003 -0.84369 D21 -2.99818 0.00001 0.00000 0.00002 0.00002 -2.99816 D22 1.21196 0.00003 0.00000 0.00004 0.00004 1.21200 D23 2.26969 -0.00000 0.00000 -0.00000 -0.00000 2.26969 D24 0.11523 -0.00001 0.00000 -0.00002 -0.00002 0.11522 D25 -1.95782 0.00001 0.00000 0.00001 0.00001 -1.95781 D26 -0.00388 0.00001 0.00000 0.00002 0.00002 -0.00386 D27 -3.13079 0.00001 0.00000 0.00002 0.00002 -3.13077 D28 -0.00236 -0.00000 0.00000 -0.00001 -0.00001 -0.00236 D29 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D30 1.17800 0.00002 0.00000 0.00003 0.00003 1.17803 D31 -1.30500 0.00001 0.00000 0.00001 0.00001 -1.30499 D32 -2.61059 -0.00003 0.00000 -0.00005 -0.00005 -2.61064 D33 -2.99314 0.00001 0.00000 0.00001 0.00001 -2.99314 D34 0.80704 -0.00001 0.00000 -0.00001 -0.00001 0.80703 D35 -0.49855 -0.00004 0.00000 -0.00007 -0.00007 -0.49862 D36 -0.89649 0.00003 0.00000 0.00005 0.00005 -0.89644 D37 2.90369 0.00002 0.00000 0.00003 0.00003 2.90372 D38 1.59810 -0.00002 0.00000 -0.00003 -0.00003 1.59807 D39 -0.03259 -0.00000 0.00000 -0.00000 -0.00000 -0.03259 D40 -2.58427 0.00000 0.00000 0.00000 0.00000 -2.58427 D41 2.44096 -0.00000 0.00000 -0.00000 -0.00000 2.44096 D42 -0.11072 0.00000 0.00000 0.00000 0.00000 -0.11072 D43 0.08346 -0.00004 0.00000 -0.00006 -0.00006 0.08340 D44 2.68006 -0.00004 0.00000 -0.00006 -0.00006 2.68000 D45 -2.39996 0.00002 0.00000 0.00003 0.00003 -2.39993 D46 0.19664 0.00002 0.00000 0.00003 0.00003 0.19667 D47 -2.87330 -0.00000 0.00000 -0.00000 -0.00000 -2.87330 D48 0.28405 0.00000 0.00000 0.00001 0.00001 0.28406 D49 -0.25176 0.00000 0.00000 0.00000 0.00000 -0.25176 D50 2.90560 0.00001 0.00000 0.00001 0.00001 2.90561 D51 2.31231 0.00001 0.00000 0.00002 0.00002 2.31233 D52 -0.81352 0.00002 0.00000 0.00003 0.00003 -0.81349 D53 0.01635 -0.00000 0.00000 -0.00001 -0.00001 0.01635 D54 3.06304 -0.00001 0.00000 -0.00001 -0.00001 3.06302 D55 -2.55554 0.00001 0.00000 0.00001 0.00001 -2.55553 D56 0.49114 0.00000 0.00000 0.00000 0.00000 0.49115 D57 1.16952 0.00000 0.00000 0.00000 0.00000 1.16952 D58 -2.06698 -0.00000 0.00000 -0.00001 -0.00001 -2.06699 D59 -0.23684 -0.00003 0.00000 -0.00004 -0.00004 -0.23689 D60 -2.57315 -0.00004 0.00000 -0.00006 -0.00006 -2.57321 D61 2.28102 -0.00002 0.00000 -0.00003 -0.00003 2.28100 D62 -0.05528 -0.00003 0.00000 -0.00005 -0.00005 -0.05533 D63 3.12832 0.00001 0.00000 0.00001 0.00001 3.12833 D64 -0.20714 -0.00000 0.00000 -0.00000 -0.00000 -0.20714 D65 -0.02921 0.00000 0.00000 0.00001 0.00001 -0.02920 D66 2.91852 -0.00001 0.00000 -0.00001 -0.00001 2.91851 D67 -2.85045 -0.00001 0.00000 -0.00002 -0.00002 -2.85047 D68 0.45743 0.00000 0.00000 0.00001 0.00001 0.45743 D69 0.48148 -0.00000 0.00000 -0.00000 -0.00000 0.48147 D70 -2.49383 0.00001 0.00000 0.00002 0.00002 -2.49381 D71 -0.24885 0.00000 0.00000 0.00000 0.00000 -0.24885 D72 2.71543 -0.00001 0.00000 -0.00001 -0.00001 2.71541 D73 2.79744 -0.00001 0.00000 -0.00002 -0.00002 2.79743 D74 -0.24642 -0.00000 0.00000 -0.00001 -0.00001 -0.24642 D75 -0.05623 0.00002 0.00000 0.00003 0.00003 -0.05621 D76 3.06884 0.00002 0.00000 0.00003 0.00003 3.06887 D77 1.28152 -0.00001 0.00000 -0.00001 -0.00001 1.28151 D78 -1.87659 -0.00000 0.00000 -0.00000 -0.00000 -1.87659 D79 -2.67388 0.00002 0.00000 0.00003 0.00003 -2.67385 D80 0.45120 0.00002 0.00000 0.00003 0.00003 0.45123 D81 0.00746 -0.00001 0.00000 -0.00001 -0.00001 0.00745 D82 3.13937 -0.00001 0.00000 -0.00002 -0.00002 3.13936 D83 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12294 D84 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D85 -2.96036 0.00001 0.00000 0.00001 0.00001 -2.96035 D86 0.18193 0.00001 0.00000 0.00001 0.00001 0.18194 D87 0.19131 0.00001 0.00000 0.00002 0.00002 0.19133 D88 -2.94958 0.00001 0.00000 0.00001 0.00001 -2.94956 D89 -3.13230 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02132 -0.00000 0.00000 -0.00001 -0.00001 0.02131 D91 0.00860 0.00000 0.00000 0.00001 0.00001 0.00861 D92 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12097 D93 3.13398 0.00001 0.00000 0.00001 0.00001 3.13399 D94 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D95 -0.00693 0.00000 0.00000 0.00001 0.00001 -0.00692 D96 3.13628 -0.00001 0.00000 -0.00001 -0.00001 3.13627 D97 -0.00443 -0.00001 0.00000 -0.00001 -0.00001 -0.00444 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12534 -0.00000 0.00000 -0.00000 -0.00000 3.12534 D100 -0.01055 0.00000 0.00000 0.00001 0.00001 -0.01054 D101 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13438 -0.00000 0.00000 -0.00001 -0.00001 3.13438 D104 -0.00416 -0.00001 0.00000 -0.00001 -0.00001 -0.00417 D105 0.00316 0.00001 0.00000 0.00001 0.00001 0.00317 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14148 0.00001 0.00000 0.00001 0.00001 -3.14147 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00112 -0.00001 0.00000 -0.00001 -0.00001 0.00110 D110 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D111 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D112 0.00112 0.00001 0.00000 0.00001 0.00001 0.00112 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.043927 0.000006 NO RMS Displacement 0.003295 0.000004 NO Predicted change in Energy=-3.240439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723675 5.243004 7.313370 2 9 0 -1.080066 8.008785 3.877257 3 9 0 3.941193 9.710027 4.072370 4 8 0 3.115793 5.632887 4.852297 5 1 0 3.285308 5.417877 3.913364 6 7 0 5.203178 7.490407 0.929536 7 7 0 4.352244 6.049677 2.436767 8 7 0 4.957072 7.086730 3.064231 9 7 0 2.066481 7.505443 8.474908 10 7 0 -0.530542 9.406664 15.366523 11 6 0 4.523507 6.340963 1.159800 12 6 0 5.453804 7.932687 2.151219 13 6 0 4.961141 7.156250 4.515424 14 6 0 3.563284 6.916928 5.056291 15 6 0 2.448402 8.029828 4.954703 16 6 0 1.092411 7.556231 4.614658 17 6 0 0.152943 8.429966 4.203987 18 6 0 0.392940 9.848945 4.342771 19 6 0 1.682049 10.263004 4.326370 20 6 0 2.690494 9.393669 4.471641 21 6 0 3.117251 7.539442 6.307379 22 6 0 2.336298 6.872953 7.369680 23 6 0 1.064095 5.467057 8.879564 24 6 0 1.344743 6.721228 9.346900 25 6 0 0.942797 7.282349 10.651496 26 6 0 0.400463 6.472502 11.657451 27 6 0 0.017267 7.014460 12.873532 28 6 0 0.178502 8.386133 13.102274 29 6 0 0.725584 9.205146 12.108330 30 6 0 1.103356 8.651736 10.895087 31 6 0 -0.214917 8.952423 14.360622 32 1 0 4.145492 5.700695 0.376159 33 1 0 5.977364 8.838805 2.416271 34 1 0 0.857321 6.504581 4.712622 35 1 0 -0.448698 10.486121 4.609605 36 1 0 3.760685 8.313819 6.712139 37 1 0 0.506037 4.674898 9.356706 38 1 0 0.283263 5.405963 11.501491 39 1 0 -0.400445 6.380073 13.646795 40 1 0 0.851114 10.266875 12.287515 41 1 0 1.527130 9.279910 10.120913 42 1 0 5.360274 8.122321 4.810105 43 1 0 5.604712 6.366533 4.910878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226602 0.000000 3 F 5.947752 5.305218 0.000000 4 O 2.854275 4.919433 4.232333 0.000000 5 H 3.745573 5.076474 4.344884 0.978038 0.000000 6 N 7.609935 6.959664 4.049287 4.816182 4.108143 7 N 5.598335 5.951731 4.030176 2.745416 1.928176 8 N 5.648837 6.161024 2.988318 2.949770 2.510157 9 N 2.566187 5.593970 5.268498 4.210800 5.162475 10 N 9.341886 11.587031 12.150981 11.751005 12.714007 11 C 6.849160 6.447188 4.491408 4.014668 3.157109 12 C 6.913469 6.758436 3.022871 4.248670 3.759228 13 C 4.687238 6.134350 2.785385 2.416491 2.488540 14 C 3.358658 4.913550 2.985351 1.375000 1.905441 15 C 3.722220 3.689366 2.414540 2.490226 2.933783 16 C 3.610064 2.338423 3.612267 2.801750 3.142159 17 C 4.721460 1.343301 4.000840 4.125826 4.355325 18 C 5.640035 2.402632 3.561252 5.044670 5.308911 19 C 5.841600 3.593395 2.339665 4.875470 5.120182 20 C 5.122322 4.060581 1.350462 3.803849 4.058620 21 C 2.868396 4.872704 3.222667 2.398379 3.203215 22 C 1.742185 5.015842 4.636478 2.912489 3.868331 23 C 1.714121 6.006736 7.027774 4.522815 5.440529 24 C 2.542436 6.120008 6.595085 4.952026 5.915051 25 C 3.988957 7.107038 7.626853 6.408849 7.373332 26 C 4.704635 8.067437 8.975065 7.374828 8.330993 27 C 6.079908 9.117334 10.006184 8.709180 9.670252 28 C 6.765961 9.318118 9.871662 9.179879 10.143907 29 C 6.299714 8.511299 8.670161 8.433514 9.383659 30 C 4.983266 7.377713 7.464768 7.048309 7.997700 31 C 8.196443 10.561244 11.121841 10.607601 11.571075 32 H 7.362037 6.700106 5.456965 4.593549 3.651264 33 H 7.416551 7.254704 2.765445 4.939709 4.603390 34 H 3.017620 2.591125 4.493894 2.424883 2.777563 35 H 6.286479 2.659352 4.490221 6.026473 6.333612 36 H 3.733737 5.618048 2.991715 3.326003 4.055318 37 H 2.445528 6.607184 8.067034 5.293229 6.156812 38 H 4.431896 8.170820 9.332591 7.230941 8.160398 39 H 6.776214 9.927661 11.027602 9.500811 10.452285 40 H 7.123395 8.919690 8.794730 9.049038 9.978200 41 H 4.921131 6.884510 6.526682 6.601738 7.519319 42 H 5.270831 6.508538 2.253631 3.352128 3.524719 43 H 4.700717 6.960720 3.827446 2.595455 2.697150 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186424 1.354624 0.000000 9 N 8.171397 6.618392 6.148679 0.000000 10 N 15.651651 14.222853 13.669030 7.606151 0.000000 11 C 1.355063 1.320917 2.090694 7.804088 15.387427 12 C 1.323229 2.200159 1.340141 7.186482 14.581813 13 C 3.609548 2.432298 1.452863 4.917164 12.368076 14 C 4.477527 2.869928 2.437166 3.778056 11.369216 15 C 4.907315 3.726340 3.279747 3.579481 10.916766 16 C 5.521129 4.199931 4.190448 3.981573 11.029990 17 C 6.091772 5.140328 5.116931 4.770444 11.226010 18 C 6.352265 5.808904 5.485963 5.036595 11.071203 19 C 5.623533 5.334104 4.733655 4.996228 11.292203 20 C 4.741571 4.252576 3.527059 4.470004 11.361061 21 C 5.768422 4.327383 3.756048 2.409036 9.942887 22 C 7.076419 5.392165 5.044903 1.301681 8.864986 23 C 9.188521 7.256790 7.183085 2.307280 7.755256 24 C 9.291458 7.566107 7.256338 1.377051 6.853037 25 C 10.616527 8.979174 8.585991 2.459669 5.377260 26 C 11.797897 10.040735 9.745942 3.737802 4.820093 27 C 13.029936 11.342349 10.983135 4.877318 3.498248 28 C 13.199441 11.688977 11.193100 5.074702 2.582838 29 C 12.163659 10.800406 10.207296 4.229509 3.497755 30 C 10.838332 9.427043 8.866942 2.845850 4.820092 31 C 14.556350 13.094396 12.563388 6.476122 1.147951 32 H 2.151278 2.100153 3.131372 8.553896 16.134142 33 H 2.151261 3.228106 2.128525 7.333481 14.504631 34 H 5.845517 4.195347 4.456910 4.076590 11.128965 35 H 7.379764 6.888563 6.570113 5.491005 10.811254 36 H 6.016419 4.873919 4.030424 2.575102 9.721487 37 H 10.050245 8.035476 8.076130 3.350305 7.718939 38 H 11.845536 9.956917 9.790650 4.092419 5.621953 39 H 13.941381 12.180391 11.882466 5.839571 3.483481 40 H 12.476094 11.272972 10.584950 4.861954 3.482704 41 H 10.059676 8.801237 8.146858 2.479711 5.636178 42 H 3.934820 3.308279 2.069564 4.965924 12.156859 43 H 4.156370 2.791111 2.085240 5.149612 12.498170 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480866 2.536737 0.000000 14 C 4.054184 3.611824 1.517833 0.000000 15 C 4.643233 4.111131 2.696287 1.578553 0.000000 16 C 5.018499 5.023146 3.890617 2.590167 1.476021 17 C 5.721262 5.706161 4.983786 3.827027 2.448024 18 C 6.284809 5.838432 5.305552 4.376862 2.812218 19 C 5.786489 4.938400 4.521074 3.907436 2.443189 20 C 4.862843 3.892905 3.188072 2.690321 1.466977 21 C 5.469138 4.784118 2.599590 1.466864 1.586685 22 C 6.605263 6.170430 3.888037 2.619007 2.680119 23 C 8.504470 8.403541 6.089833 4.792232 4.887600 24 C 8.790776 8.374356 6.050681 4.834206 4.714010 25 C 10.188227 9.645041 7.335827 6.189248 5.939614 26 C 11.279072 10.864476 8.501520 7.333230 7.179564 27 C 12.568663 12.056826 9.711846 8.584462 8.345611 28 C 12.871848 12.163882 9.905566 8.851732 8.465359 29 C 11.937255 11.095912 8.932532 7.938497 7.451432 30 C 10.574162 9.792785 7.603886 6.569044 6.122424 31 C 14.266537 13.499769 11.267020 10.246395 9.819152 32 H 1.080247 3.137564 4.462896 4.870506 5.409995 33 H 3.151449 1.079545 2.875786 4.060924 4.421725 34 H 5.107860 5.452333 4.159916 2.758691 2.217324 35 H 7.335278 6.884999 6.353210 5.388383 3.813877 36 H 5.941592 4.879949 2.758010 2.175340 2.211632 37 H 9.279283 9.328056 7.031577 5.732977 5.865660 38 H 11.216259 10.979363 8.587851 7.387974 7.377867 39 H 13.422811 12.993502 10.617485 9.476081 9.294626 40 H 12.358207 11.374431 9.325970 8.418349 7.831081 41 H 9.895314 8.986089 6.908247 5.948109 5.394550 42 H 4.147063 2.667279 1.086020 2.177787 2.916927 43 H 3.903875 3.176685 1.092804 2.119318 3.568020 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412409 1.445808 0.000000 19 C 2.785211 2.390224 1.354074 0.000000 20 C 2.439365 2.727550 2.345770 1.339331 0.000000 21 C 2.639236 3.742247 4.076194 3.660873 2.643901 22 C 3.099076 4.148848 4.668549 4.602415 3.857214 23 C 4.749198 5.609817 6.343018 6.641878 6.123173 24 C 4.811966 5.548849 5.977445 6.153346 5.720240 25 C 6.044899 6.596307 6.832991 7.031216 6.760379 26 C 7.159204 7.710191 8.056362 8.351952 8.087850 27 C 8.346164 8.785389 8.997183 9.294003 9.132280 28 C 8.576923 8.898432 8.883394 9.099439 9.045057 29 C 7.681706 7.962880 7.799297 7.911560 7.887676 30 C 6.375268 6.761899 6.698570 6.788159 6.658087 31 C 9.931882 10.176714 10.076238 10.295742 10.316397 32 H 5.543392 6.167791 6.857379 6.518235 5.703337 33 H 5.508236 6.106305 5.993127 4.911879 3.916112 34 H 1.082051 2.112337 3.396647 3.867184 3.430077 35 H 3.310483 2.180429 1.088829 2.161038 3.326712 36 H 3.477506 4.395465 4.394567 3.716442 2.707622 37 H 5.579690 6.385587 7.205768 7.610138 7.134600 38 H 7.259949 7.900325 8.426114 8.776663 8.432992 39 H 9.229922 9.678580 9.961294 10.309425 10.139976 40 H 8.141164 8.318960 7.968911 8.004392 8.076738 41 H 5.786095 6.133581 5.915836 5.879388 5.768937 42 H 4.309676 5.251507 5.279587 4.283207 2.976341 43 H 4.675895 5.871903 6.293847 5.559804 4.224825 21 22 23 24 25 21 C 0.000000 22 C 1.477355 0.000000 23 C 3.889263 2.423798 0.000000 24 C 3.612471 2.217116 1.367520 0.000000 25 C 4.864740 3.588839 2.539633 1.475936 0.000000 26 C 6.094470 4.721525 3.027867 2.508420 1.400687 27 C 7.280101 5.974137 4.409317 3.779591 2.421944 28 C 7.451425 6.309393 5.209276 4.270230 2.794423 29 C 6.491970 5.521624 4.951043 3.765462 2.422126 30 C 5.132254 4.136751 3.769091 2.486365 1.400120 31 C 8.829189 7.726976 6.620093 5.705101 4.229310 32 H 6.294255 7.318245 9.047514 9.453036 10.878485 33 H 5.000931 6.454316 8.791079 8.601101 9.776929 34 H 2.953214 3.063173 4.299142 4.664874 5.990196 35 H 4.927611 5.331904 6.761072 6.311324 6.978887 36 H 1.085125 2.130102 4.480333 3.913450 4.952065 37 H 4.931779 3.482754 1.080097 2.211559 2.943814 38 H 6.289835 4.841371 2.736408 2.738416 2.162938 39 H 8.221030 6.865483 5.070006 4.653081 3.404441 40 H 6.952431 6.157076 5.890478 4.632763 3.404755 41 H 4.483387 3.743993 4.036483 2.679406 2.147839 42 H 2.759118 4.154128 6.485992 6.218526 7.371669 43 H 3.084379 4.121250 6.097273 6.160474 7.451635 26 27 28 29 30 26 C 0.000000 27 C 1.385428 0.000000 28 C 2.408063 1.399931 0.000000 29 C 2.788609 2.426181 1.399288 0.000000 30 C 2.413362 2.788280 2.407816 1.385977 0.000000 31 C 3.719655 2.453782 1.434887 2.453820 3.719972 32 H 11.911695 13.226963 13.597890 12.713017 11.340683 33 H 11.049915 12.173959 12.166445 11.029569 9.781680 34 H 6.959913 8.219861 8.624807 7.874446 6.549326 35 H 8.154897 8.975636 8.770904 7.697448 6.729125 36 H 6.256009 7.325590 7.326056 6.255012 4.967156 37 H 2.921635 4.252119 5.282975 5.304978 4.305653 38 H 1.084234 2.130847 3.384508 3.872685 3.402252 39 H 2.146505 1.083912 2.157767 3.408204 3.872178 40 H 3.872639 3.408359 2.157180 1.084035 2.147360 41 H 3.392914 3.871544 3.392071 2.144269 1.083296 42 H 8.614394 9.736218 9.781638 8.713033 7.445041 43 H 8.521249 9.749010 10.031028 9.146963 7.829120 31 32 33 34 35 31 C 0.000000 32 H 15.005070 0.000000 33 H 13.454544 4.167199 0.000000 34 H 10.011270 5.501202 6.077555 0.000000 35 H 9.873663 7.869495 6.987033 4.191535 0.000000 36 H 8.643640 6.864484 4.862485 3.962440 5.182513 37 H 6.622399 9.744133 9.769503 5.003864 7.564179 38 H 4.582596 11.780353 11.258260 6.901105 8.593129 39 H 2.675995 14.044105 13.147109 9.023132 9.926366 40 H 2.676187 13.175103 11.214245 8.457771 7.790243 41 H 4.595335 10.706393 8.908461 6.115612 5.977739 42 H 11.089824 5.196138 2.573827 4.785727 6.274704 43 H 11.395287 4.810025 3.531864 4.753535 7.328407 36 37 38 39 40 36 H 0.000000 37 H 5.552316 0.000000 38 H 6.594390 2.276882 0.000000 39 H 8.315276 4.704699 2.453298 0.000000 40 H 6.585199 6.322889 4.956687 4.303634 0.000000 41 H 4.188298 4.778366 4.296587 4.955445 2.474926 42 H 2.492608 7.491324 8.827758 10.691511 8.991290 43 H 3.230619 6.973056 8.525063 10.600865 9.603340 41 42 43 41 H 0.000000 42 H 6.651143 0.000000 43 H 7.229033 1.775584 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258005 0.0643699 0.0619976 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2757071264 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2415542190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000074 0.000190 -0.000803 Rot= 1.000000 -0.000015 -0.000002 -0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2862. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3312 1202. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2862. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2499 1745. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464378 A.U. after 11 cycles NFock= 11 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 0.000006380 0.000007587 -0.000024890 2 9 -0.000004980 -0.000003169 0.000006931 3 9 0.000000133 -0.000006003 -0.000003981 4 8 0.000048077 -0.000026766 0.000024513 5 1 0.000005428 -0.000002512 0.000004749 6 7 0.000024687 -0.000005482 -0.000011801 7 7 -0.000069973 0.000054862 -0.000003344 8 7 0.000088401 -0.000052569 -0.000010520 9 7 -0.000024658 0.000001304 -0.000011161 10 7 -0.008271567 0.011912704 0.026498940 11 6 0.000021831 -0.000035202 0.000018875 12 6 -0.000044426 0.000021091 0.000022139 13 6 -0.000003831 -0.000042772 0.000098853 14 6 -0.000142982 0.000144516 -0.000110444 15 6 0.000025365 0.000046007 -0.000002886 16 6 0.000026207 -0.000041239 -0.000023274 17 6 0.000014923 0.000000897 -0.000020107 18 6 -0.000022233 -0.000022503 -0.000027800 19 6 -0.000006075 0.000007745 0.000012606 20 6 -0.000022913 0.000010527 0.000014857 21 6 0.000023853 -0.000085707 0.000072710 22 6 0.000001242 0.000006328 -0.000012893 23 6 0.000014674 0.000007222 -0.000001259 24 6 0.000001740 -0.000026984 0.000000763 25 6 -0.000022510 0.000029218 0.000060542 26 6 0.000070437 -0.000002229 -0.000094149 27 6 0.000024472 0.000314532 0.000034402 28 6 0.000235571 -0.000308330 -0.000625765 29 6 -0.000106846 -0.000214250 0.000226163 30 6 -0.000024529 -0.000068324 -0.000089028 31 6 0.008060689 -0.011636039 -0.025955092 32 1 0.000001069 0.000016117 -0.000012085 33 1 -0.000008207 0.000010534 -0.000012568 34 1 -0.000008910 0.000003887 0.000014949 35 1 0.000011584 0.000010661 0.000013706 36 1 0.000053370 -0.000035266 -0.000014013 37 1 -0.000000138 0.000007151 0.000005656 38 1 0.000005074 -0.000009174 -0.000023760 39 1 0.000001469 0.000001170 0.000017354 40 1 -0.000004522 0.000008203 0.000013123 41 1 0.000010488 -0.000016254 -0.000014623 42 1 -0.000003958 0.000014951 -0.000031331 43 1 0.000016091 0.000003562 -0.000025059 ------------------------------------------------------------------- Cartesian Forces: Max 0.026498940 RMS 0.003722419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208367 RMS 0.001967090 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00330025 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23922 0.00003 0.00000 0.00004 0.00004 3.23926 R3 2.53847 0.00000 0.00000 0.00001 0.00001 2.53848 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84822 -0.00000 0.00000 -0.00001 -0.00001 1.84822 R6 2.59837 0.00001 0.00000 0.00001 0.00001 2.59839 R7 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R8 2.50054 0.00000 0.00000 0.00000 0.00000 2.50054 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53250 -0.00000 0.00000 -0.00000 -0.00000 2.53250 R12 2.74551 0.00001 0.00000 0.00001 0.00001 2.74553 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04004 0.00000 0.00000 0.00000 0.00000 2.04004 R18 2.86829 0.00000 0.00000 0.00000 0.00000 2.86829 R19 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R20 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R21 2.98303 -0.00004 0.00000 -0.00006 -0.00006 2.98297 R22 2.77197 -0.00000 0.00000 -0.00001 -0.00001 2.77196 R23 2.78927 -0.00000 0.00000 -0.00000 -0.00000 2.78927 R24 2.77218 -0.00001 0.00000 -0.00001 -0.00001 2.77218 R25 2.99840 0.00003 0.00000 0.00006 0.00006 2.99846 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73218 -0.00000 0.00000 -0.00000 -0.00000 2.73218 R29 2.55883 0.00000 0.00000 0.00000 0.00000 2.55883 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53097 0.00000 0.00000 0.00000 0.00000 2.53097 R32 2.79180 0.00000 0.00000 0.00000 0.00000 2.79180 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00009 0.00009 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64584 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61808 0.00012 0.00000 0.00019 0.00019 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64549 -0.00022 0.00000 -0.00037 -0.00037 2.64512 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00064 0.00000 0.00107 0.00107 2.71261 R45 2.61912 0.00012 0.00000 0.00019 0.00019 2.61931 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55428 A2 1.86640 0.00000 0.00000 0.00001 0.00001 1.86640 A3 1.79429 -0.00000 0.00000 -0.00000 -0.00000 1.79429 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09503 0.00001 0.00000 0.00001 0.00001 2.09505 A7 2.27740 -0.00001 0.00000 -0.00001 -0.00001 2.27739 A8 1.94936 0.00002 0.00000 0.00003 0.00003 1.94939 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15918 -0.00002 0.00000 -0.00003 -0.00003 2.15915 A11 2.12377 0.00002 0.00000 0.00003 0.00003 2.12380 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21315 -0.00001 0.00000 -0.00002 -0.00002 2.21313 A14 2.14400 0.00001 0.00000 0.00002 0.00002 2.14402 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89086 -0.00002 0.00000 -0.00004 -0.00004 1.89082 A17 1.90554 -0.00002 0.00000 -0.00003 -0.00003 1.90551 A18 1.96280 0.00001 0.00000 0.00002 0.00002 1.96282 A19 1.87494 0.00001 0.00000 0.00002 0.00002 1.87496 A20 1.90520 0.00001 0.00000 0.00001 0.00001 1.90521 A21 1.97588 -0.00002 0.00000 -0.00004 -0.00004 1.97584 A22 2.00311 0.00002 0.00000 0.00003 0.00003 2.00314 A23 2.00853 -0.00000 0.00000 -0.00000 -0.00000 2.00853 A24 2.11338 0.00001 0.00000 0.00002 0.00002 2.11340 A25 2.11419 -0.00000 0.00000 -0.00001 -0.00001 2.11419 A26 2.02356 -0.00001 0.00000 -0.00002 -0.00002 2.02354 A27 2.16528 0.00001 0.00000 0.00001 0.00001 2.16529 A28 1.95417 0.00000 0.00000 0.00001 0.00001 1.95417 A29 2.07658 -0.00001 0.00000 -0.00001 -0.00001 2.07657 A30 2.09266 0.00001 0.00000 0.00001 0.00001 2.09267 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08356 0.00001 0.00000 0.00001 0.00001 2.08357 A33 2.10188 -0.00000 0.00000 -0.00001 -0.00001 2.10187 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07537 0.00000 0.00000 0.00000 0.00000 2.07538 A36 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A38 2.05958 0.00002 0.00000 0.00003 0.00003 2.05960 A39 2.16508 -0.00002 0.00000 -0.00003 -0.00003 2.16504 A40 2.11417 -0.00000 0.00000 -0.00000 -0.00000 2.11417 A41 2.05780 -0.00001 0.00000 -0.00001 -0.00001 2.05779 A42 2.10971 0.00001 0.00000 0.00001 0.00001 2.10972 A43 2.11170 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A44 2.19268 0.00002 0.00000 0.00004 0.00004 2.19272 A45 2.02716 -0.00002 0.00000 -0.00003 -0.00003 2.02713 A46 2.12893 0.00000 0.00000 0.00001 0.00001 2.12894 A47 1.92559 0.00001 0.00000 0.00002 0.00002 1.92560 A48 1.94677 -0.00000 0.00000 -0.00001 -0.00001 1.94676 A49 1.99232 -0.00001 0.00000 -0.00001 -0.00001 1.99231 A50 2.19533 0.00001 0.00000 0.00001 0.00001 2.19534 A51 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10201 0.00000 0.00000 0.00000 0.00000 2.10201 A54 2.24938 -0.00002 0.00000 -0.00003 -0.00003 2.24935 A55 1.99703 -0.00003 0.00000 -0.00004 -0.00004 1.99699 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11817 0.00003 0.00000 0.00005 0.00005 2.11822 A59 2.08793 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07709 -0.00007 0.00000 -0.00012 -0.00012 2.07697 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10283 -0.00002 0.00000 -0.00003 -0.00003 2.10280 A63 2.07278 0.00003 0.00000 0.00004 0.00004 2.07282 A64 2.08847 0.00007 0.00000 0.00012 0.00012 2.08858 A65 2.09883 -0.00002 0.00000 -0.00004 -0.00004 2.09880 A66 2.09587 -0.00005 0.00000 -0.00008 -0.00008 2.09579 A67 2.09724 -0.00006 0.00000 -0.00010 -0.00010 2.09714 A68 2.09256 0.00002 0.00000 0.00003 0.00003 2.09259 A69 2.09339 0.00004 0.00000 0.00006 0.00006 2.09345 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09569 -0.00005 0.00000 -0.00008 -0.00008 2.09561 A72 2.09926 -0.00002 0.00000 -0.00004 -0.00004 2.09922 A73 2.10780 -0.00001 0.00000 -0.00002 -0.00002 2.10779 A74 2.08022 -0.00002 0.00000 -0.00003 -0.00003 2.08019 A75 2.09516 0.00003 0.00000 0.00005 0.00005 2.09521 A76 3.14253 -0.00007 0.00000 -0.00012 -0.00012 3.14241 A77 3.14018 0.00009 0.00000 0.00014 0.00014 3.14033 D1 0.00681 -0.00001 0.00000 -0.00002 -0.00002 0.00679 D2 3.13274 -0.00001 0.00000 -0.00002 -0.00002 3.13273 D3 -0.00773 0.00001 0.00000 0.00002 0.00002 -0.00771 D4 3.12374 0.00000 0.00000 0.00000 0.00000 3.12375 D5 -0.84758 -0.00001 0.00000 -0.00002 -0.00002 -0.84760 D6 1.67872 -0.00000 0.00000 -0.00000 -0.00000 1.67872 D7 2.90020 0.00003 0.00000 0.00005 0.00005 2.90025 D8 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13488 -0.00002 0.00000 -0.00003 -0.00003 3.13485 D10 0.00663 0.00002 0.00000 0.00003 0.00003 0.00666 D11 -3.13310 0.00000 0.00000 0.00000 0.00000 -3.13310 D12 -0.00137 0.00003 0.00000 0.00005 0.00005 -0.00132 D13 3.11746 0.00001 0.00000 0.00002 0.00002 3.11749 D14 0.00590 -0.00002 0.00000 -0.00004 -0.00004 0.00586 D15 -3.13692 -0.00000 0.00000 -0.00001 -0.00001 -3.13692 D16 -0.00353 -0.00003 0.00000 -0.00005 -0.00005 -0.00358 D17 3.13629 -0.00002 0.00000 -0.00003 -0.00003 3.13626 D18 -3.11922 -0.00001 0.00000 -0.00002 -0.00002 -3.11924 D19 0.02060 0.00000 0.00000 0.00000 0.00000 0.02061 D20 -0.84369 0.00002 0.00000 0.00003 0.00003 -0.84365 D21 -2.99816 0.00001 0.00000 0.00002 0.00002 -2.99814 D22 1.21200 0.00003 0.00000 0.00005 0.00005 1.21205 D23 2.26969 -0.00000 0.00000 -0.00000 -0.00000 2.26969 D24 0.11522 -0.00001 0.00000 -0.00002 -0.00002 0.11520 D25 -1.95781 0.00001 0.00000 0.00001 0.00001 -1.95779 D26 -0.00386 0.00001 0.00000 0.00002 0.00002 -0.00384 D27 -3.13077 0.00001 0.00000 0.00002 0.00002 -3.13075 D28 -0.00236 -0.00000 0.00000 -0.00001 -0.00001 -0.00237 D29 -3.13505 -0.00000 0.00000 -0.00001 -0.00001 -3.13506 D30 1.17803 0.00002 0.00000 0.00003 0.00003 1.17806 D31 -1.30499 0.00001 0.00000 0.00001 0.00001 -1.30498 D32 -2.61064 -0.00003 0.00000 -0.00004 -0.00004 -2.61068 D33 -2.99314 0.00001 0.00000 0.00001 0.00001 -2.99313 D34 0.80703 -0.00001 0.00000 -0.00001 -0.00001 0.80702 D35 -0.49862 -0.00004 0.00000 -0.00007 -0.00007 -0.49868 D36 -0.89644 0.00003 0.00000 0.00005 0.00005 -0.89640 D37 2.90372 0.00002 0.00000 0.00003 0.00003 2.90375 D38 1.59807 -0.00002 0.00000 -0.00003 -0.00003 1.59805 D39 -0.03259 0.00000 0.00000 0.00000 0.00000 -0.03259 D40 -2.58427 0.00001 0.00000 0.00001 0.00001 -2.58426 D41 2.44096 0.00000 0.00000 0.00000 0.00000 2.44096 D42 -0.11072 0.00000 0.00000 0.00001 0.00001 -0.11071 D43 0.08340 -0.00004 0.00000 -0.00007 -0.00007 0.08333 D44 2.68000 -0.00004 0.00000 -0.00006 -0.00006 2.67994 D45 -2.39993 0.00001 0.00000 0.00002 0.00002 -2.39991 D46 0.19667 0.00002 0.00000 0.00003 0.00003 0.19670 D47 -2.87330 0.00000 0.00000 0.00001 0.00001 -2.87330 D48 0.28406 0.00001 0.00000 0.00001 0.00001 0.28407 D49 -0.25176 0.00000 0.00000 0.00000 0.00000 -0.25176 D50 2.90561 0.00001 0.00000 0.00001 0.00001 2.90562 D51 2.31233 0.00001 0.00000 0.00002 0.00002 2.31234 D52 -0.81349 0.00001 0.00000 0.00002 0.00002 -0.81347 D53 0.01635 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D54 3.06302 -0.00001 0.00000 -0.00001 -0.00001 3.06301 D55 -2.55553 0.00001 0.00000 0.00001 0.00001 -2.55552 D56 0.49115 0.00000 0.00000 0.00000 0.00000 0.49115 D57 1.16952 0.00000 0.00000 0.00000 0.00000 1.16952 D58 -2.06699 -0.00000 0.00000 -0.00001 -0.00001 -2.06699 D59 -0.23689 -0.00003 0.00000 -0.00005 -0.00005 -0.23694 D60 -2.57321 -0.00004 0.00000 -0.00007 -0.00007 -2.57328 D61 2.28100 -0.00002 0.00000 -0.00004 -0.00004 2.28096 D62 -0.05533 -0.00003 0.00000 -0.00005 -0.00005 -0.05538 D63 3.12833 0.00001 0.00000 0.00001 0.00001 3.12835 D64 -0.20714 -0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02920 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91851 -0.00001 0.00000 -0.00001 -0.00001 2.91850 D67 -2.85047 -0.00001 0.00000 -0.00002 -0.00002 -2.85049 D68 0.45743 0.00000 0.00000 0.00001 0.00001 0.45744 D69 0.48147 -0.00000 0.00000 -0.00000 -0.00000 0.48147 D70 -2.49381 0.00001 0.00000 0.00002 0.00002 -2.49379 D71 -0.24885 0.00000 0.00000 0.00001 0.00001 -0.24884 D72 2.71541 -0.00001 0.00000 -0.00001 -0.00001 2.71540 D73 2.79743 -0.00001 0.00000 -0.00001 -0.00001 2.79741 D74 -0.24642 -0.00000 0.00000 -0.00001 -0.00001 -0.24643 D75 -0.05621 0.00001 0.00000 0.00002 0.00002 -0.05618 D76 3.06887 0.00002 0.00000 0.00003 0.00003 3.06890 D77 1.28151 0.00000 0.00000 0.00000 0.00000 1.28151 D78 -1.87659 0.00000 0.00000 0.00000 0.00000 -1.87659 D79 -2.67385 0.00002 0.00000 0.00003 0.00003 -2.67383 D80 0.45123 0.00002 0.00000 0.00003 0.00003 0.45126 D81 0.00745 -0.00001 0.00000 -0.00001 -0.00001 0.00744 D82 3.13936 -0.00001 0.00000 -0.00001 -0.00001 3.13935 D83 -3.12294 0.00000 0.00000 0.00000 0.00000 -3.12293 D84 0.00897 0.00000 0.00000 0.00000 0.00000 0.00898 D85 -2.96035 0.00001 0.00000 0.00002 0.00002 -2.96033 D86 0.18194 0.00001 0.00000 0.00002 0.00002 0.18196 D87 0.19133 0.00001 0.00000 0.00002 0.00002 0.19135 D88 -2.94956 0.00001 0.00000 0.00002 0.00002 -2.94954 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02131 -0.00000 0.00000 -0.00001 -0.00001 0.02131 D91 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D92 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12097 D93 3.13399 0.00001 0.00000 0.00001 0.00001 3.13400 D94 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D95 -0.00692 0.00000 0.00000 0.00001 0.00001 -0.00691 D96 3.13627 -0.00000 0.00000 -0.00001 -0.00001 3.13626 D97 -0.00444 -0.00001 0.00000 -0.00001 -0.00001 -0.00445 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12534 -0.00000 0.00000 -0.00000 -0.00000 3.12534 D100 -0.01054 0.00000 0.00000 0.00001 0.00001 -0.01053 D101 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14005 D103 3.13438 -0.00000 0.00000 -0.00001 -0.00001 3.13437 D104 -0.00417 -0.00000 0.00000 -0.00001 -0.00001 -0.00417 D105 0.00317 0.00001 0.00000 0.00001 0.00001 0.00318 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14147 0.00001 0.00000 0.00001 0.00001 -3.14146 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00110 -0.00001 0.00000 -0.00001 -0.00001 0.00109 D110 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D111 -3.13885 -0.00000 0.00000 -0.00001 -0.00001 -3.13886 D112 0.00112 0.00001 0.00000 0.00001 0.00001 0.00113 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044402 0.000006 NO RMS Displacement 0.003300 0.000004 NO Predicted change in Energy=-4.923281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723779 5.242705 7.312627 2 9 0 -1.079875 8.008624 3.876575 3 9 0 3.941358 9.709930 4.071912 4 8 0 3.115985 5.632740 4.851515 5 1 0 3.285523 5.417802 3.912573 6 7 0 5.203525 7.490583 0.928950 7 7 0 4.352444 6.049761 2.436011 8 7 0 4.957295 7.086725 3.063599 9 7 0 2.066621 7.505059 8.474309 10 7 0 -0.537725 9.416448 15.390020 11 6 0 4.523806 6.341139 1.159080 12 6 0 5.454080 7.932758 2.150688 13 6 0 4.961311 7.156125 4.514806 14 6 0 3.563435 6.916786 5.055617 15 6 0 2.448571 8.029665 4.954094 16 6 0 1.092600 7.556063 4.613984 17 6 0 0.153123 8.429809 4.203350 18 6 0 0.393091 9.848781 4.342240 19 6 0 1.682193 10.262870 4.325904 20 6 0 2.690651 9.393541 4.471136 21 6 0 3.117408 7.539166 6.306769 22 6 0 2.336437 6.872623 7.369026 23 6 0 1.064226 5.466687 8.878870 24 6 0 1.344877 6.720821 9.346294 25 6 0 0.942936 7.281891 10.650970 26 6 0 0.400654 6.472086 11.656878 27 6 0 0.017469 7.014094 12.873057 28 6 0 0.178650 8.385555 13.101911 29 6 0 0.725638 9.204461 12.108110 30 6 0 1.103443 8.651182 10.894702 31 6 0 -0.214914 8.951969 14.360801 32 1 0 4.145817 5.700974 0.375341 33 1 0 5.977647 8.838847 2.415824 34 1 0 0.857518 6.504404 4.711875 35 1 0 -0.448544 10.485945 4.609115 36 1 0 3.760873 8.313487 6.711590 37 1 0 0.506161 4.674516 9.355979 38 1 0 0.283450 5.405544 11.500879 39 1 0 -0.400228 6.379678 13.646317 40 1 0 0.851151 10.266185 12.287394 41 1 0 1.527201 9.279433 10.120576 42 1 0 5.360468 8.122171 4.809545 43 1 0 5.604871 6.366364 4.910187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226590 0.000000 3 F 5.947772 5.305222 0.000000 4 O 2.854372 4.919408 4.232316 0.000000 5 H 3.745674 5.076451 4.344867 0.978035 0.000000 6 N 7.610054 6.959740 4.049294 4.816215 4.108182 7 N 5.598447 5.951677 4.030136 2.745432 1.928193 8 N 5.648918 6.161027 2.988315 2.949769 2.510156 9 N 2.566182 5.594030 5.268510 4.210865 5.162538 10 N 9.369034 11.611860 12.175708 11.778205 12.741200 11 C 6.849296 6.447211 4.491391 4.014706 3.157154 12 C 6.913548 6.758477 3.022874 4.248675 3.759239 13 C 4.687280 6.134331 2.785386 2.416465 2.488517 14 C 3.358716 4.913509 2.985324 1.375006 1.905449 15 C 3.722251 3.689366 2.414528 2.490224 2.933783 16 C 3.610081 2.338425 3.612258 2.801729 3.142141 17 C 4.721461 1.343303 4.000838 4.125805 4.355303 18 C 5.640024 2.402634 3.561258 5.044653 5.308893 19 C 5.841601 3.593402 2.339676 4.875462 5.120175 20 C 5.122339 4.060587 1.350462 3.803843 4.058616 21 C 2.868395 4.872722 3.222684 2.398381 3.203221 22 C 1.742172 5.015865 4.636490 2.912536 3.868376 23 C 1.714145 6.006793 7.027790 4.522927 5.440648 24 C 2.542478 6.120105 6.595119 4.952149 5.915174 25 C 3.989051 7.107202 7.626920 6.409018 7.373502 26 C 4.704737 8.067591 8.975072 7.374991 8.331160 27 C 6.080106 9.117562 10.006227 8.709424 9.670501 28 C 6.766146 9.318410 9.871819 9.180139 10.144168 29 C 6.299878 8.511643 8.670457 8.433809 9.383956 30 C 4.983351 7.377931 7.464929 7.048505 7.997896 31 C 8.197190 10.562057 11.122515 10.608425 11.571899 32 H 7.362216 6.700131 5.456938 4.593620 3.651343 33 H 7.416624 7.254769 2.765481 4.939719 4.603405 34 H 3.017649 2.591118 4.493887 2.424866 2.777552 35 H 6.286456 2.659382 4.490214 6.026460 6.333600 36 H 3.733725 5.618104 2.991743 3.325983 4.055298 37 H 2.445550 6.607242 8.067052 5.293351 6.156946 38 H 4.431988 8.170966 9.332608 7.231107 8.160574 39 H 6.776410 9.927902 11.027655 9.501064 10.452547 40 H 7.123562 8.920051 8.795052 9.049341 9.978507 41 H 4.921219 6.884718 6.526854 6.601940 7.519521 42 H 5.270887 6.508559 2.253653 3.352123 3.524708 43 H 4.700766 6.960689 3.827455 2.595419 2.697106 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186426 1.354624 0.000000 9 N 8.171464 6.618453 6.148722 0.000000 10 N 15.677801 14.249725 13.695382 7.633025 0.000000 11 C 1.355064 1.320916 2.090695 7.804169 15.414158 12 C 1.323231 2.200156 1.340140 7.186514 14.607634 13 C 3.609556 2.432313 1.452870 4.917179 12.394302 14 C 4.477558 2.869948 2.437183 3.778091 11.395951 15 C 4.907358 3.726324 3.279756 3.579527 10.943020 16 C 5.521184 4.199892 4.190447 3.981636 11.056307 17 C 6.091831 5.140273 5.116930 4.770506 11.251324 18 C 6.352317 5.808850 5.485967 5.036639 11.095349 19 C 5.623580 5.334062 4.733667 4.996256 11.316321 20 C 4.741610 4.252546 3.527071 4.470031 11.386174 21 C 5.768465 4.327402 3.756067 2.409055 9.969434 22 C 7.076486 5.392219 5.044942 1.301701 8.892030 23 C 9.188644 7.256912 7.183166 2.307254 7.782155 24 C 9.291576 7.566227 7.256425 1.377063 6.880205 25 C 10.616678 8.979333 8.586114 2.459740 5.404377 26 C 11.798023 10.040885 9.746035 3.737810 4.846254 27 C 13.030116 11.342569 10.983288 4.877402 3.523442 28 C 13.199671 11.689221 11.193306 5.074880 2.609861 29 C 12.163983 10.800711 10.207591 4.229742 3.523060 30 C 10.838537 9.427240 8.867123 2.845981 4.846333 31 C 14.557121 13.095197 12.564141 6.476862 1.174410 32 H 2.151262 2.100169 3.131379 8.554009 16.161092 33 H 2.151250 3.228110 2.128535 7.333509 14.529744 34 H 5.845584 4.195327 4.456914 4.076659 11.155692 35 H 7.379817 6.888511 6.570115 5.491034 10.834190 36 H 6.016423 4.873909 4.030410 2.575116 9.747287 37 H 10.050387 8.035617 8.076223 3.350276 7.745016 38 H 11.845683 9.957086 9.790755 4.092406 5.646866 39 H 13.941578 12.180628 11.882629 5.839648 3.504479 40 H 12.476433 11.273288 10.585262 4.862180 3.503900 41 H 10.059888 8.801438 8.147051 2.479833 5.661248 42 H 3.934788 3.308271 2.069547 4.965959 12.182375 43 H 4.156344 2.791121 2.085224 5.149641 12.524431 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480878 2.536737 0.000000 14 C 4.054218 3.611835 1.517833 0.000000 15 C 4.643259 4.111150 2.696276 1.578521 0.000000 16 C 5.018524 5.023170 3.890593 2.590124 1.476019 17 C 5.721276 5.706192 4.983768 3.826986 2.448022 18 C 6.284813 5.838463 5.305545 4.376824 2.812214 19 C 5.786494 4.938433 4.521080 3.907407 2.443186 20 C 4.862852 3.892930 3.188076 2.690294 1.466972 21 C 5.469180 4.784136 2.599583 1.466860 1.586714 22 C 6.605338 6.170465 3.888047 2.619033 2.680153 23 C 8.504617 8.403615 6.089870 4.792294 4.887651 24 C 8.790917 8.374431 6.050732 4.834285 4.714089 25 C 10.188406 9.645146 7.335916 6.189369 5.939739 26 C 11.279242 10.864544 8.501570 7.333320 7.179647 27 C 12.568898 12.056943 9.711957 8.584620 8.345754 28 C 12.872110 12.164065 9.905741 8.851943 8.465584 29 C 11.937586 11.096200 8.932798 7.938779 7.451751 30 C 10.574380 9.792954 7.604039 6.569216 6.122620 31 C 14.267352 13.500487 11.267741 10.247162 9.819925 32 H 1.080247 3.137558 4.462921 4.870560 5.410030 33 H 3.151445 1.079545 2.875799 4.060942 4.421760 34 H 5.107904 5.452363 4.159891 2.758660 2.217328 35 H 7.335286 6.885026 6.353198 5.388342 3.813869 36 H 5.941599 4.879932 2.757970 2.175317 2.211669 37 H 9.279453 9.328143 7.031621 5.733045 5.865711 38 H 11.216451 10.979449 8.587906 7.388068 7.377951 39 H 13.423065 12.993632 10.617602 9.476246 9.294776 40 H 12.358550 11.374737 9.326254 8.418643 7.831415 41 H 9.895536 8.986269 6.908416 5.948291 5.394755 42 H 4.147044 2.667239 1.086021 2.177805 2.916949 43 H 3.903863 3.176660 1.092803 2.119333 3.568014 16 17 18 19 20 16 C 0.000000 17 C 1.347096 0.000000 18 C 2.412408 1.445806 0.000000 19 C 2.785213 2.390227 1.354076 0.000000 20 C 2.439365 2.727552 2.345771 1.339333 0.000000 21 C 2.639253 3.742272 4.076224 3.660905 2.643932 22 C 3.099109 4.148878 4.668570 4.602434 3.857235 23 C 4.749267 5.609873 6.343042 6.641893 6.123198 24 C 4.812071 5.548945 5.977507 6.153390 5.720289 25 C 6.045061 6.596462 6.833105 7.031300 6.760467 26 C 7.159340 7.710319 8.056429 8.351979 8.087884 27 C 8.346371 8.785582 8.997298 9.294066 9.132357 28 C 8.577194 8.898707 8.883628 9.099628 9.045245 29 C 7.682044 7.963233 7.799646 7.911887 7.887991 30 C 6.375486 6.762122 6.698776 6.788342 6.658268 31 C 9.932703 10.177520 10.076979 10.296438 10.317110 32 H 5.543428 6.167804 6.857372 6.518228 5.703341 33 H 5.508278 6.106361 5.993189 4.911942 3.916163 34 H 1.082050 2.112334 3.396642 3.867186 3.430079 35 H 3.310491 2.180445 1.088829 2.161020 3.326700 36 H 3.477545 4.395526 4.394645 3.716517 2.707679 37 H 5.579761 6.385643 7.205788 7.610150 7.134625 38 H 7.260081 7.900449 8.426179 8.776694 8.433032 39 H 9.230138 9.678783 9.961420 10.309498 10.140061 40 H 8.141515 8.319332 7.969286 8.004746 8.077076 41 H 5.786315 6.133801 5.916040 5.879574 5.769126 42 H 4.309689 5.251528 5.279620 4.283247 2.976377 43 H 4.675864 5.871880 6.293842 5.559815 4.224836 21 22 23 24 25 21 C 0.000000 22 C 1.477358 0.000000 23 C 3.889270 2.423799 0.000000 24 C 3.612515 2.217166 1.367516 0.000000 25 C 4.864833 3.588941 2.539688 1.475986 0.000000 26 C 6.094512 4.721584 3.027950 2.508430 1.400609 27 C 7.280210 5.974277 4.409501 3.779693 2.421957 28 C 7.451619 6.309594 5.209425 4.270372 2.794516 29 C 6.492251 5.521871 4.951120 3.765575 2.422138 30 C 5.132423 4.136899 3.769101 2.486393 1.400045 31 C 8.829938 7.727741 6.620798 5.705808 4.229968 32 H 6.294317 7.318350 9.047712 9.453219 10.878708 33 H 5.000959 6.454352 8.791139 8.601163 9.777016 34 H 2.953223 3.063207 4.299235 4.664997 5.990377 35 H 4.927631 5.331915 6.761081 6.311369 6.978981 36 H 1.085126 2.130100 4.480320 3.913475 4.952138 37 H 4.931785 3.482752 1.080095 2.211538 2.943837 38 H 6.289868 4.841414 2.736473 2.738397 2.162856 39 H 8.221140 6.865618 5.070181 4.653167 3.404436 40 H 6.952727 6.157327 5.890553 4.632865 3.404749 41 H 4.483571 3.744145 4.036485 2.679413 2.147756 42 H 2.759147 4.154163 6.486038 6.218588 7.371763 43 H 3.084376 4.121267 6.097320 6.160538 7.451738 26 27 28 29 30 26 C 0.000000 27 C 1.385531 0.000000 28 C 2.408063 1.399735 0.000000 29 C 2.788387 2.425769 1.399087 0.000000 30 C 2.413148 2.788061 2.407814 1.386079 0.000000 31 C 3.720208 2.454128 1.435452 2.454181 3.720535 32 H 11.911924 13.227262 13.598197 12.713376 11.340932 33 H 11.049954 12.174037 12.166605 11.029854 9.781843 34 H 6.960088 8.220118 8.625096 7.874769 6.549540 35 H 8.154947 8.975725 8.771122 7.697781 6.729310 36 H 6.256013 7.325651 7.326234 6.255311 4.967333 37 H 2.921733 4.252327 5.283093 5.304979 4.305610 38 H 1.084243 2.130974 3.384487 3.872471 3.402059 39 H 2.146583 1.083921 2.157549 3.407793 3.871968 40 H 3.872426 3.407950 2.156957 1.084045 2.147435 41 H 3.392717 3.871331 3.392044 2.144392 1.083301 42 H 8.614435 9.736308 9.781816 8.713326 7.445216 43 H 8.521319 9.749149 10.031218 9.147229 7.829282 31 32 33 34 35 31 C 0.000000 32 H 15.005934 0.000000 33 H 13.455225 4.167184 0.000000 34 H 10.012115 5.501268 6.077598 0.000000 35 H 9.874363 7.869495 6.987087 4.191542 0.000000 36 H 8.644360 6.864507 4.862479 3.962462 5.182582 37 H 6.623050 9.744361 9.769573 5.003962 7.564183 38 H 4.583083 11.780609 11.258316 6.901276 8.593177 39 H 2.676100 14.044429 13.147196 9.023399 9.926468 40 H 2.676317 13.175469 11.214550 8.458103 7.790601 41 H 4.595836 10.706640 8.908636 6.115824 5.977912 42 H 11.090533 5.196127 2.573798 4.785736 6.274728 43 H 11.396023 4.810033 3.531853 4.753498 7.328398 36 37 38 39 40 36 H 0.000000 37 H 5.552301 0.000000 38 H 6.594383 2.276971 0.000000 39 H 8.315336 4.704904 2.453417 0.000000 40 H 6.585522 6.322892 4.956483 4.303203 0.000000 41 H 4.188499 4.778325 4.296414 4.955241 2.475040 42 H 2.492605 7.491373 8.827804 10.691606 8.991604 43 H 3.230583 6.973109 8.525134 10.601007 9.603625 41 42 43 41 H 0.000000 42 H 6.651334 0.000000 43 H 7.229212 1.775590 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257191 0.0643124 0.0619448 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4017020260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3675594239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000100 -0.000173 0.000783 Rot= 1.000000 0.000014 0.000001 -0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2317 1643. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3248 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452114 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018937 0.000000763 0.000020397 2 9 0.000002084 -0.000000573 0.000008284 3 9 -0.000004764 -0.000006885 -0.000003106 4 8 0.000040080 -0.000024563 0.000034708 5 1 0.000005079 -0.000003792 0.000000330 6 7 0.000022551 -0.000005099 -0.000007460 7 7 -0.000066367 0.000048544 -0.000000827 8 7 0.000078935 -0.000047883 -0.000007169 9 7 -0.000023748 0.000019412 -0.000011427 10 7 0.009181686 -0.013210977 -0.029171831 11 6 0.000020321 -0.000030491 0.000015403 12 6 -0.000038253 0.000020923 0.000016757 13 6 0.000003063 -0.000038444 0.000090771 14 6 -0.000133569 0.000129052 -0.000119724 15 6 0.000027516 0.000033799 0.000012676 16 6 0.000017388 -0.000039016 -0.000021787 17 6 0.000009716 -0.000005588 -0.000021395 18 6 -0.000017406 -0.000011938 -0.000025620 19 6 -0.000005286 -0.000004999 0.000010631 20 6 -0.000017711 0.000025764 0.000013208 21 6 0.000020436 -0.000071177 0.000070965 22 6 -0.000004819 0.000043873 0.000030133 23 6 0.000008578 -0.000028211 -0.000013223 24 6 0.000016478 0.000018885 0.000016440 25 6 0.000014574 -0.000034039 -0.000079481 26 6 -0.000028942 -0.000007552 0.000146187 27 6 -0.000059085 -0.000362933 -0.000065644 28 6 -0.000200490 0.000307132 0.000743882 29 6 0.000163107 0.000207034 -0.000260138 30 6 -0.000052242 0.000112383 0.000083518 31 6 -0.009015883 0.012946267 0.028528472 32 1 0.000000177 0.000013685 -0.000009524 33 1 -0.000008111 0.000009728 -0.000010257 34 1 -0.000009122 0.000003330 0.000012526 35 1 0.000010073 0.000007229 0.000013834 36 1 0.000049574 -0.000034220 -0.000012312 37 1 -0.000001418 -0.000000206 0.000003955 38 1 -0.000004298 0.000010172 0.000008769 39 1 0.000010399 0.000006690 -0.000003349 40 1 -0.000004442 -0.000011992 0.000001175 41 1 0.000003638 -0.000001748 0.000010848 42 1 -0.000004885 0.000013646 -0.000028267 43 1 0.000014324 0.000004016 -0.000021329 ------------------------------------------------------------------- Cartesian Forces: Max 0.029171831 RMS 0.004104946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313654 RMS 0.002169284 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329542 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29225 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53848 -0.00000 0.00000 -0.00001 -0.00001 2.53847 R4 2.55200 -0.00000 0.00000 -0.00001 -0.00001 2.55200 R5 1.84822 0.00000 0.00000 0.00000 0.00000 1.84822 R6 2.59839 0.00001 0.00000 0.00001 0.00001 2.59840 R7 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R8 2.50054 0.00000 0.00000 0.00000 0.00000 2.50054 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53250 -0.00000 0.00000 -0.00000 -0.00000 2.53250 R12 2.74553 0.00000 0.00000 0.00000 0.00000 2.74553 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04004 0.00000 0.00000 0.00000 0.00000 2.04004 R18 2.86829 -0.00000 0.00000 -0.00000 -0.00000 2.86829 R19 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R20 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R21 2.98297 -0.00003 0.00000 -0.00005 -0.00005 2.98293 R22 2.77196 -0.00001 0.00000 -0.00001 -0.00001 2.77195 R23 2.78927 0.00000 0.00000 0.00001 0.00001 2.78928 R24 2.77218 0.00000 0.00000 0.00000 0.00000 2.77218 R25 2.99846 0.00002 0.00000 0.00003 0.00003 2.99849 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73218 0.00000 0.00000 0.00000 0.00000 2.73218 R29 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55883 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53097 -0.00001 0.00000 -0.00001 -0.00001 2.53097 R32 2.79180 -0.00001 0.00000 -0.00002 -0.00002 2.79178 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58423 0.00001 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00015 0.00015 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64512 0.00025 0.00000 0.00038 0.00038 2.64549 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61931 -0.00013 0.00000 -0.00020 -0.00020 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55428 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86640 0.00000 0.00000 0.00001 0.00001 1.86641 A3 1.79429 -0.00000 0.00000 -0.00000 -0.00000 1.79429 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A7 2.27739 -0.00000 0.00000 -0.00000 -0.00000 2.27738 A8 1.94939 -0.00002 0.00000 -0.00003 -0.00003 1.94936 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15915 -0.00001 0.00000 -0.00002 -0.00002 2.15913 A11 2.12380 0.00001 0.00000 0.00002 0.00002 2.12382 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21313 -0.00001 0.00000 -0.00002 -0.00002 2.21312 A14 2.14402 0.00001 0.00000 0.00002 0.00002 2.14404 A15 1.92391 -0.00000 0.00000 -0.00001 -0.00001 1.92390 A16 1.89082 -0.00001 0.00000 -0.00002 -0.00002 1.89080 A17 1.90551 -0.00001 0.00000 -0.00002 -0.00002 1.90549 A18 1.96282 0.00002 0.00000 0.00002 0.00002 1.96284 A19 1.87496 0.00001 0.00000 0.00002 0.00002 1.87498 A20 1.90521 0.00000 0.00000 0.00001 0.00001 1.90522 A21 1.97584 -0.00002 0.00000 -0.00003 -0.00003 1.97581 A22 2.00314 0.00001 0.00000 0.00002 0.00002 2.00315 A23 2.00853 -0.00000 0.00000 -0.00001 -0.00001 2.00852 A24 2.11340 0.00002 0.00000 0.00003 0.00003 2.11343 A25 2.11419 -0.00000 0.00000 -0.00000 -0.00000 2.11418 A26 2.02354 -0.00002 0.00000 -0.00002 -0.00002 2.02352 A27 2.16529 0.00001 0.00000 0.00002 0.00002 2.16531 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95418 A29 2.07657 -0.00001 0.00000 -0.00001 -0.00001 2.07656 A30 2.09267 0.00001 0.00000 0.00001 0.00001 2.09268 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08357 0.00001 0.00000 0.00001 0.00001 2.08358 A33 2.10187 -0.00000 0.00000 -0.00001 -0.00001 2.10186 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A38 2.05960 0.00001 0.00000 0.00002 0.00002 2.05962 A39 2.16504 -0.00002 0.00000 -0.00002 -0.00002 2.16502 A40 2.11417 0.00000 0.00000 0.00000 0.00000 2.11417 A41 2.05779 -0.00001 0.00000 -0.00001 -0.00001 2.05778 A42 2.10972 0.00001 0.00000 0.00001 0.00001 2.10973 A43 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A44 2.19272 0.00001 0.00000 0.00001 0.00001 2.19273 A45 2.02713 -0.00001 0.00000 -0.00002 -0.00002 2.02712 A46 2.12894 -0.00000 0.00000 -0.00001 -0.00001 2.12893 A47 1.92560 0.00001 0.00000 0.00002 0.00002 1.92562 A48 1.94676 0.00000 0.00000 0.00001 0.00001 1.94677 A49 1.99231 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19534 -0.00002 0.00000 -0.00002 -0.00002 2.19531 A51 2.09543 0.00001 0.00000 0.00001 0.00001 2.09544 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10201 0.00001 0.00000 0.00002 0.00002 2.10203 A54 2.24935 0.00000 0.00000 0.00001 0.00001 2.24936 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99703 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11822 -0.00003 0.00000 -0.00005 -0.00005 2.11817 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07697 0.00008 0.00000 0.00012 0.00012 2.07709 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10280 0.00001 0.00000 0.00001 0.00001 2.10281 A63 2.07282 -0.00001 0.00000 -0.00002 -0.00002 2.07280 A64 2.08858 -0.00008 0.00000 -0.00012 -0.00012 2.08847 A65 2.09880 0.00004 0.00000 0.00006 0.00006 2.09886 A66 2.09579 0.00004 0.00000 0.00005 0.00005 2.09585 A67 2.09714 0.00006 0.00000 0.00009 0.00009 2.09723 A68 2.09259 -0.00004 0.00000 -0.00006 -0.00006 2.09252 A69 2.09345 -0.00002 0.00000 -0.00003 -0.00003 2.09342 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09561 0.00004 0.00000 0.00005 0.00005 2.09567 A72 2.09922 0.00004 0.00000 0.00006 0.00006 2.09928 A73 2.10779 0.00001 0.00000 0.00001 0.00001 2.10780 A74 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A75 2.09521 -0.00001 0.00000 -0.00001 -0.00001 2.09520 A76 3.14241 -0.00007 0.00000 -0.00010 -0.00010 3.14231 A77 3.14033 0.00007 0.00000 0.00010 0.00010 3.14043 D1 0.00679 -0.00001 0.00000 -0.00002 -0.00002 0.00677 D2 3.13273 -0.00001 0.00000 -0.00002 -0.00002 3.13271 D3 -0.00771 0.00001 0.00000 0.00002 0.00002 -0.00770 D4 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D5 -0.84760 -0.00002 0.00000 -0.00002 -0.00002 -0.84762 D6 1.67872 0.00000 0.00000 0.00000 0.00000 1.67872 D7 2.90025 0.00002 0.00000 0.00004 0.00004 2.90028 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13485 -0.00001 0.00000 -0.00002 -0.00002 3.13483 D10 0.00666 0.00002 0.00000 0.00003 0.00003 0.00668 D11 -3.13310 0.00000 0.00000 0.00000 0.00000 -3.13310 D12 -0.00132 0.00003 0.00000 0.00004 0.00004 -0.00127 D13 3.11749 0.00001 0.00000 0.00002 0.00002 3.11751 D14 0.00586 -0.00002 0.00000 -0.00003 -0.00003 0.00583 D15 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00358 -0.00003 0.00000 -0.00005 -0.00005 -0.00363 D17 3.13626 -0.00002 0.00000 -0.00002 -0.00002 3.13624 D18 -3.11924 -0.00001 0.00000 -0.00002 -0.00002 -3.11926 D19 0.02061 0.00000 0.00000 0.00000 0.00000 0.02061 D20 -0.84365 0.00002 0.00000 0.00003 0.00003 -0.84362 D21 -2.99814 0.00001 0.00000 0.00002 0.00002 -2.99812 D22 1.21205 0.00002 0.00000 0.00004 0.00004 1.21209 D23 2.26969 -0.00000 0.00000 -0.00000 -0.00000 2.26969 D24 0.11520 -0.00001 0.00000 -0.00001 -0.00001 0.11519 D25 -1.95779 0.00001 0.00000 0.00001 0.00001 -1.95779 D26 -0.00384 0.00001 0.00000 0.00002 0.00002 -0.00382 D27 -3.13075 0.00001 0.00000 0.00002 0.00002 -3.13074 D28 -0.00237 -0.00000 0.00000 -0.00001 -0.00001 -0.00237 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17806 0.00002 0.00000 0.00003 0.00003 1.17809 D31 -1.30498 0.00000 0.00000 0.00000 0.00000 -1.30497 D32 -2.61068 -0.00003 0.00000 -0.00004 -0.00004 -2.61072 D33 -2.99313 0.00001 0.00000 0.00001 0.00001 -2.99312 D34 0.80702 -0.00001 0.00000 -0.00001 -0.00001 0.80701 D35 -0.49868 -0.00004 0.00000 -0.00006 -0.00006 -0.49874 D36 -0.89640 0.00003 0.00000 0.00004 0.00004 -0.89635 D37 2.90375 0.00001 0.00000 0.00002 0.00002 2.90377 D38 1.59805 -0.00002 0.00000 -0.00002 -0.00002 1.59802 D39 -0.03259 -0.00000 0.00000 -0.00001 -0.00001 -0.03259 D40 -2.58426 -0.00000 0.00000 -0.00000 -0.00000 -2.58426 D41 2.44096 -0.00000 0.00000 -0.00000 -0.00000 2.44096 D42 -0.11071 0.00000 0.00000 0.00001 0.00001 -0.11071 D43 0.08333 -0.00004 0.00000 -0.00006 -0.00006 0.08327 D44 2.67994 -0.00003 0.00000 -0.00005 -0.00005 2.67989 D45 -2.39991 0.00001 0.00000 0.00002 0.00002 -2.39989 D46 0.19670 0.00002 0.00000 0.00003 0.00003 0.19672 D47 -2.87330 0.00000 0.00000 0.00000 0.00000 -2.87330 D48 0.28407 0.00001 0.00000 0.00001 0.00001 0.28408 D49 -0.25176 0.00000 0.00000 0.00000 0.00000 -0.25175 D50 2.90562 0.00001 0.00000 0.00001 0.00001 2.90562 D51 2.31234 0.00001 0.00000 0.00002 0.00002 2.31236 D52 -0.81347 0.00001 0.00000 0.00002 0.00002 -0.81345 D53 0.01634 -0.00000 0.00000 -0.00001 -0.00001 0.01634 D54 3.06301 -0.00001 0.00000 -0.00001 -0.00001 3.06300 D55 -2.55552 0.00001 0.00000 0.00001 0.00001 -2.55551 D56 0.49115 0.00000 0.00000 0.00000 0.00000 0.49115 D57 1.16952 0.00000 0.00000 0.00000 0.00000 1.16953 D58 -2.06699 -0.00000 0.00000 -0.00000 -0.00000 -2.06700 D59 -0.23694 -0.00002 0.00000 -0.00003 -0.00003 -0.23697 D60 -2.57328 -0.00004 0.00000 -0.00006 -0.00006 -2.57334 D61 2.28096 -0.00001 0.00000 -0.00002 -0.00002 2.28094 D62 -0.05538 -0.00003 0.00000 -0.00005 -0.00005 -0.05543 D63 3.12835 0.00001 0.00000 0.00001 0.00001 3.12836 D64 -0.20715 -0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91850 -0.00001 0.00000 -0.00001 -0.00001 2.91849 D67 -2.85049 -0.00001 0.00000 -0.00001 -0.00001 -2.85050 D68 0.45744 0.00000 0.00000 0.00001 0.00001 0.45744 D69 0.48147 -0.00000 0.00000 -0.00000 -0.00000 0.48147 D70 -2.49379 0.00001 0.00000 0.00002 0.00002 -2.49377 D71 -0.24884 0.00000 0.00000 0.00000 0.00000 -0.24883 D72 2.71540 -0.00001 0.00000 -0.00001 -0.00001 2.71539 D73 2.79741 -0.00001 0.00000 -0.00001 -0.00001 2.79740 D74 -0.24643 -0.00000 0.00000 -0.00000 -0.00000 -0.24643 D75 -0.05618 0.00002 0.00000 0.00003 0.00003 -0.05616 D76 3.06890 0.00002 0.00000 0.00003 0.00003 3.06893 D77 1.28151 -0.00000 0.00000 -0.00000 -0.00000 1.28151 D78 -1.87659 -0.00000 0.00000 -0.00000 -0.00000 -1.87659 D79 -2.67383 0.00002 0.00000 0.00002 0.00002 -2.67380 D80 0.45126 0.00002 0.00000 0.00003 0.00003 0.45129 D81 0.00744 -0.00001 0.00000 -0.00001 -0.00001 0.00743 D82 3.13935 -0.00001 0.00000 -0.00001 -0.00001 3.13933 D83 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12293 D84 0.00898 0.00000 0.00000 0.00000 0.00000 0.00898 D85 -2.96033 0.00001 0.00000 0.00001 0.00001 -2.96031 D86 0.18196 0.00001 0.00000 0.00001 0.00001 0.18197 D87 0.19135 0.00001 0.00000 0.00002 0.00002 0.19137 D88 -2.94954 0.00001 0.00000 0.00001 0.00001 -2.94953 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02131 -0.00000 0.00000 -0.00000 -0.00000 0.02130 D91 0.00861 0.00000 0.00000 0.00001 0.00001 0.00862 D92 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D93 3.13400 0.00001 0.00000 0.00001 0.00001 3.13401 D94 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D95 -0.00691 0.00000 0.00000 0.00001 0.00001 -0.00691 D96 3.13626 -0.00001 0.00000 -0.00001 -0.00001 3.13626 D97 -0.00445 -0.00001 0.00000 -0.00001 -0.00001 -0.00446 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12534 -0.00000 0.00000 -0.00000 -0.00000 3.12533 D100 -0.01053 0.00000 0.00000 0.00001 0.00001 -0.01053 D101 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D102 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D103 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D104 -0.00417 -0.00000 0.00000 -0.00001 -0.00001 -0.00418 D105 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14146 0.00001 0.00000 0.00001 0.00001 -3.14145 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00109 -0.00001 0.00000 -0.00001 -0.00001 0.00108 D110 3.14108 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.13886 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D112 0.00113 0.00001 0.00000 0.00001 0.00001 0.00114 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.043986 0.000006 NO RMS Displacement 0.003295 0.000004 NO Predicted change in Energy=-3.238938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723560 5.243045 7.313363 2 9 0 -1.080062 8.008683 3.877158 3 9 0 3.941153 9.710044 4.072370 4 8 0 3.115769 5.632903 4.852267 5 1 0 3.285304 5.417887 3.913341 6 7 0 5.203357 7.490404 0.929573 7 7 0 4.352171 6.049748 2.436734 8 7 0 4.957088 7.086717 3.064249 9 7 0 2.066437 7.505468 8.474914 10 7 0 -0.530365 9.406378 15.366743 11 6 0 4.523578 6.341010 1.159783 12 6 0 5.453905 7.932668 2.151280 13 6 0 4.961105 7.156223 4.515453 14 6 0 3.563216 6.916973 5.056270 15 6 0 2.448381 8.029840 4.954673 16 6 0 1.092413 7.556195 4.614594 17 6 0 0.152931 8.429902 4.203893 18 6 0 0.392886 9.848887 4.342682 19 6 0 1.681983 10.262987 4.326325 20 6 0 2.690450 9.393685 4.471618 21 6 0 3.117223 7.539420 6.307394 22 6 0 2.336243 6.872970 7.369688 23 6 0 1.064032 5.467092 8.879577 24 6 0 1.344700 6.721259 9.346914 25 6 0 0.942775 7.282385 10.651513 26 6 0 0.400483 6.472535 11.657491 27 6 0 0.017304 7.014499 12.873571 28 6 0 0.178534 8.386177 13.102302 29 6 0 0.725588 9.205186 12.108338 30 6 0 1.103320 8.651779 10.895084 31 6 0 -0.214877 8.952432 14.360666 32 1 0 4.145568 5.700822 0.376073 33 1 0 5.977509 8.838760 2.416338 34 1 0 0.857331 6.504544 4.712564 35 1 0 -0.448738 10.486077 4.609525 36 1 0 3.760725 8.313738 6.712160 37 1 0 0.505960 4.674955 9.356739 38 1 0 0.283303 5.405997 11.501518 39 1 0 -0.400380 6.380136 13.646870 40 1 0 0.851103 10.266914 12.287541 41 1 0 1.527077 9.279925 10.120879 42 1 0 5.360309 8.122279 4.810099 43 1 0 5.604646 6.366468 4.910873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226524 0.000000 3 F 5.947758 5.305218 0.000000 4 O 2.854335 4.919366 4.232325 0.000000 5 H 3.745632 5.076411 4.344886 0.978036 0.000000 6 N 7.610018 6.959757 4.049337 4.816208 4.108179 7 N 5.598382 5.951588 4.030137 2.745405 1.928166 8 N 5.648875 6.161008 2.988356 2.949752 2.510142 9 N 2.566189 5.594019 5.268502 4.210840 5.162517 10 N 9.341866 11.587334 12.151114 11.751069 12.714079 11 C 6.849245 6.447172 4.491410 4.014695 3.157144 12 C 6.913511 6.758487 3.022923 4.248662 3.759231 13 C 4.687243 6.134313 2.785430 2.416446 2.488506 14 C 3.358695 4.913468 2.985321 1.375013 1.905461 15 C 3.722232 3.689363 2.414521 2.490221 2.933788 16 C 3.610036 2.338419 3.612256 2.801698 3.142114 17 C 4.721412 1.343300 4.000835 4.125773 4.355274 18 C 5.639983 2.402632 3.561256 5.044630 5.308877 19 C 5.841570 3.593401 2.339677 4.875453 5.120175 20 C 5.122323 4.060588 1.350459 3.803849 4.058632 21 C 2.868381 4.872726 3.222701 2.398376 3.203224 22 C 1.742185 5.015850 4.636489 2.912531 3.868374 23 C 1.714118 6.006748 7.027781 4.522869 5.440585 24 C 2.542436 6.120062 6.595091 4.952076 5.915102 25 C 3.988958 7.107128 7.626855 6.408896 7.373381 26 C 4.704639 8.067549 8.975069 7.374878 8.331046 27 C 6.079908 9.117460 10.006183 8.709226 9.670301 28 C 6.765959 9.318254 9.871656 9.179921 10.143952 29 C 6.299706 8.511423 8.670152 8.433549 9.383696 30 C 4.983261 7.377806 7.464760 7.048347 7.997739 31 C 8.196436 10.561399 11.121852 10.607645 11.571122 32 H 7.362178 6.700076 5.456945 4.593627 3.651352 33 H 7.416609 7.254814 2.765560 4.939719 4.603407 34 H 3.017595 2.591106 4.493888 2.424833 2.777522 35 H 6.286414 2.659401 4.490201 6.026436 6.333584 36 H 3.733717 5.618142 2.991775 3.325966 4.055289 37 H 2.445540 6.607195 8.067046 5.293302 6.156889 38 H 4.431878 8.170900 9.332574 7.230968 8.160427 39 H 6.776238 9.927810 11.027613 9.500879 10.452356 40 H 7.123404 8.919840 8.794745 9.049092 9.978256 41 H 4.921092 6.884569 6.526655 6.601741 7.519323 42 H 5.270888 6.508583 2.253718 3.352123 3.524707 43 H 4.700730 6.960657 3.827505 2.595391 2.697077 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186425 1.354623 0.000000 9 N 8.171455 6.618408 6.148700 0.000000 10 N 15.651786 14.222914 13.669101 7.606191 0.000000 11 C 1.355066 1.320915 2.090694 7.804143 15.387545 12 C 1.323231 2.200156 1.340139 7.186501 14.581899 13 C 3.609556 2.432316 1.452873 4.917155 12.368102 14 C 4.477557 2.869930 2.437179 3.778069 11.369274 15 C 4.907373 3.726285 3.279755 3.579518 10.916913 16 C 5.521193 4.199819 4.190428 3.981629 11.030200 17 C 6.091849 5.140194 5.116919 4.770504 11.226292 18 C 6.352353 5.808789 5.485974 5.036638 11.071501 19 C 5.623630 5.334027 4.733692 4.996250 11.292436 20 C 4.741652 4.252527 3.527100 4.470026 11.361231 21 C 5.768476 4.327381 3.756066 2.409035 9.942949 22 C 7.076486 5.392189 5.044930 1.301681 8.865015 23 C 9.188600 7.256830 7.183113 2.307281 7.755218 24 C 9.291526 7.566135 7.256362 1.377052 6.853034 25 C 10.616588 8.979197 8.586010 2.459667 5.377256 26 C 11.797961 10.040764 9.745956 3.737799 4.820007 27 C 13.029994 11.342372 10.983146 4.877313 3.498133 28 C 13.199492 11.688990 11.193108 5.074696 2.582836 29 C 12.163703 10.800408 10.207304 4.229501 3.497871 30 C 10.838381 9.427051 8.866956 2.845846 4.820175 31 C 14.556409 13.094413 12.563405 6.476123 1.147951 32 H 2.151252 2.100180 3.131383 8.553991 16.134301 33 H 2.151242 3.228114 2.128544 7.333519 14.504745 34 H 5.845587 4.195253 4.456891 4.076649 11.129145 35 H 7.379856 6.888451 6.570120 5.491026 10.811576 36 H 6.016426 4.873882 4.030399 2.575115 9.721581 37 H 10.050345 8.035538 8.076173 3.350300 7.718839 38 H 11.845578 9.956928 9.790638 4.092393 5.621839 39 H 13.941456 12.180437 11.882490 5.839579 3.483246 40 H 12.476159 11.272992 10.584983 4.861968 3.482882 41 H 10.059698 8.801209 8.146850 2.479678 5.636324 42 H 3.934766 3.308260 2.069533 4.965976 12.156960 43 H 4.156322 2.791123 2.085212 5.149625 12.498186 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480879 2.536736 0.000000 14 C 4.054212 3.611829 1.517833 0.000000 15 C 4.643251 4.111159 2.696275 1.578497 0.000000 16 C 5.018494 5.023172 3.890576 2.590087 1.476023 17 C 5.721243 5.706206 4.983759 3.826950 2.448022 18 C 6.284796 5.838497 5.305554 4.376793 2.812210 19 C 5.786497 4.938482 4.521105 3.907387 2.443181 20 C 4.862863 3.892971 3.188107 2.690286 1.466973 21 C 5.469179 4.784141 2.599575 1.466854 1.586731 22 C 6.605326 6.170458 3.888032 2.619027 2.680153 23 C 8.504552 8.403572 6.089821 4.792259 4.887635 24 C 8.790845 8.374379 6.050669 4.834226 4.714051 25 C 10.188291 9.645057 7.335811 6.189263 5.939657 26 C 11.279143 10.864488 8.501494 7.333247 7.179613 27 C 12.568728 12.056832 9.711818 8.584474 8.345658 28 C 12.871902 12.163884 9.905541 8.851738 8.465402 29 C 11.937298 11.095913 8.932511 7.938496 7.451468 30 C 10.574209 9.792794 7.603873 6.569047 6.122457 31 C 14.266597 13.499782 11.267004 10.246407 9.819207 32 H 1.080247 3.137554 4.462931 4.870564 5.410023 33 H 3.151444 1.079545 2.875811 4.060950 4.421791 34 H 5.107872 5.452358 4.159867 2.758631 2.217338 35 H 7.335272 6.885060 6.353202 5.388308 3.813860 36 H 5.941590 4.879928 2.757948 2.175301 2.211697 37 H 9.279390 9.328102 7.031576 5.733018 5.865701 38 H 11.216312 10.979351 8.587796 7.387970 7.377892 39 H 13.422899 12.993521 10.617467 9.476111 9.294689 40 H 12.358267 11.374456 9.325977 8.418368 7.831139 41 H 9.895326 8.986077 6.908216 5.948081 5.394552 42 H 4.147028 2.667214 1.086022 2.177821 2.916979 43 H 3.903848 3.176642 1.092802 2.119347 3.568015 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412408 1.445807 0.000000 19 C 2.785214 2.390228 1.354074 0.000000 20 C 2.439372 2.727555 2.345769 1.339329 0.000000 21 C 2.639263 3.742286 4.076241 3.660924 2.643956 22 C 3.099105 4.148873 4.668563 4.602427 3.857237 23 C 4.749235 5.609846 6.343026 6.641881 6.123191 24 C 4.812029 5.548913 5.977486 6.153366 5.720263 25 C 6.044978 6.596397 6.833056 7.031246 6.760403 26 C 7.159293 7.710298 8.056441 8.351992 8.087881 27 C 8.346257 8.785504 8.997271 9.294044 9.132308 28 C 8.577018 8.898553 8.883490 9.099481 9.045081 29 C 7.681792 7.962993 7.799388 7.911597 7.887693 30 C 6.375341 6.761990 6.698638 6.788184 6.658101 31 C 9.931989 10.176854 10.076359 10.295807 10.316438 32 H 5.543394 6.167757 6.857335 6.518212 5.703340 33 H 5.508308 6.106408 5.993260 4.912028 3.916232 34 H 1.082050 2.112328 3.396638 3.867186 3.430090 35 H 3.310496 2.180458 1.088828 2.161005 3.326686 36 H 3.477578 4.395575 4.394707 3.716578 2.707730 37 H 5.579732 6.385615 7.205770 7.610138 7.134621 38 H 7.260009 7.900401 8.426162 8.776677 8.433001 39 H 9.230035 9.678714 9.961396 10.309478 10.140017 40 H 8.141274 8.319099 7.969033 8.004457 8.076779 41 H 5.786135 6.133640 5.915883 5.879393 5.768927 42 H 4.309711 5.251561 5.279672 4.283311 2.976439 43 H 4.675839 5.871863 6.293848 5.559842 4.224870 21 22 23 24 25 21 C 0.000000 22 C 1.477347 0.000000 23 C 3.889250 2.423794 0.000000 24 C 3.612466 2.217114 1.367521 0.000000 25 C 4.864737 3.588836 2.539636 1.475935 0.000000 26 C 6.094461 4.721521 3.027874 2.508421 1.400689 27 C 7.280091 5.974131 4.409320 3.779588 2.421942 28 C 7.451420 6.309387 5.209277 4.270227 2.794421 29 C 6.491968 5.521616 4.951039 3.765456 2.422121 30 C 5.132255 4.136747 3.769091 2.486363 1.400122 31 C 8.829195 7.726975 6.620086 5.705096 4.229306 32 H 6.294323 7.318349 9.047655 9.453155 10.878598 33 H 5.000983 6.454365 8.791124 8.601140 9.776961 34 H 2.953229 3.063205 4.299189 4.664943 5.990280 35 H 4.927639 5.331901 6.761067 6.311349 6.978938 36 H 1.085126 2.130095 4.480318 3.913451 4.952074 37 H 4.931771 3.482755 1.080097 2.211547 2.943797 38 H 6.289795 4.841342 2.736393 2.738393 2.162925 39 H 8.221032 6.865493 5.070033 4.653094 3.404450 40 H 6.952458 6.157090 5.890487 4.632773 3.404761 41 H 4.483368 3.743959 4.036451 2.679376 2.147824 42 H 2.759175 4.154184 6.486036 6.218574 7.371712 43 H 3.084373 4.121259 6.097267 6.160477 7.451637 26 27 28 29 30 26 C 0.000000 27 C 1.385425 0.000000 28 C 2.408063 1.399934 0.000000 29 C 2.788608 2.426182 1.399288 0.000000 30 C 2.413369 2.788285 2.407818 1.385975 0.000000 31 C 3.719638 2.453761 1.434886 2.453842 3.719986 32 H 11.911825 13.227085 13.597992 12.713098 11.340767 33 H 11.049939 12.173977 12.166461 11.029588 9.781708 34 H 6.960010 8.219960 8.624906 7.874535 6.549403 35 H 8.154969 8.975718 8.770993 7.697527 6.729174 36 H 6.256001 7.325586 7.326067 6.255036 4.967185 37 H 2.921622 4.252100 5.282955 5.304953 4.305633 38 H 1.084234 2.130860 3.384518 3.872684 3.402248 39 H 2.146520 1.083913 2.157753 3.408195 3.872183 40 H 3.872638 3.408351 2.157164 1.084036 2.147372 41 H 3.392908 3.871548 3.392084 2.144287 1.083296 42 H 8.614424 9.736245 9.781670 8.713072 7.445090 43 H 8.521233 9.748995 10.031023 9.146969 7.829135 31 32 33 34 35 31 C 0.000000 32 H 15.005175 0.000000 33 H 13.454573 4.167174 0.000000 34 H 10.011376 5.501238 6.077618 0.000000 35 H 9.873779 7.869461 6.987157 4.191544 0.000000 36 H 8.643667 6.864505 4.862496 3.962482 5.182636 37 H 6.622363 9.744306 9.769559 5.003920 7.564168 38 H 4.582588 11.780472 11.258257 6.901174 8.593176 39 H 2.675934 14.044256 13.147135 9.023255 9.926465 40 H 2.676196 13.175194 11.214290 8.457880 7.790350 41 H 4.595373 10.706433 8.908475 6.115649 5.977765 42 H 11.089868 5.196117 2.573786 4.785748 6.274774 43 H 11.395290 4.810031 3.531849 4.753460 7.328400 36 37 38 39 40 36 H 0.000000 37 H 5.552300 0.000000 38 H 6.594344 2.276856 0.000000 39 H 8.315276 4.704711 2.453345 0.000000 40 H 6.585261 6.322873 4.956687 4.303607 0.000000 41 H 4.188325 4.778320 4.296564 4.955450 2.474977 42 H 2.492621 7.491374 8.827755 10.691544 8.991358 43 H 3.230564 6.973058 8.525010 10.600857 9.603378 41 42 43 41 H 0.000000 42 H 6.651180 0.000000 43 H 7.229036 1.775593 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258018 0.0643690 0.0619972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2713505063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2371977116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000074 0.000192 -0.000803 Rot= 1.000000 -0.000015 -0.000002 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1927 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2507 1730. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464389 A.U. after 11 cycles NFock= 11 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 0.000009757 0.000005643 -0.000023768 2 9 -0.000004984 -0.000002652 0.000005495 3 9 0.000000143 -0.000004210 -0.000003900 4 8 0.000041759 -0.000024863 0.000026491 5 1 0.000004327 -0.000000326 0.000003534 6 7 0.000019829 -0.000005328 -0.000007934 7 7 -0.000060095 0.000045970 -0.000002592 8 7 0.000075182 -0.000044223 -0.000008248 9 7 -0.000022137 -0.000000097 -0.000009648 10 7 -0.008273990 0.011914249 0.026497450 11 6 0.000019894 -0.000025579 0.000011957 12 6 -0.000034644 0.000017719 0.000014900 13 6 0.000001486 -0.000034105 0.000084956 14 6 -0.000123284 0.000117107 -0.000111066 15 6 0.000021917 0.000041219 0.000005779 16 6 0.000021421 -0.000034151 -0.000021816 17 6 0.000013589 0.000000068 -0.000017417 18 6 -0.000017156 -0.000014295 -0.000024524 19 6 -0.000005090 0.000005284 0.000010011 20 6 -0.000019829 0.000007948 0.000014706 21 6 0.000020655 -0.000072680 0.000066683 22 6 -0.000001601 0.000003321 -0.000016205 23 6 0.000010963 0.000009860 0.000001321 24 6 0.000002294 -0.000026473 -0.000001294 25 6 -0.000022732 0.000030248 0.000062444 26 6 0.000071020 -0.000002550 -0.000098750 27 6 0.000024193 0.000317215 0.000038799 28 6 0.000231068 -0.000304618 -0.000634568 29 6 -0.000110530 -0.000210130 0.000230423 30 6 -0.000021354 -0.000073795 -0.000090745 31 6 0.008069172 -0.011643956 -0.025948033 32 1 -0.000000403 0.000011885 -0.000007954 33 1 -0.000008102 0.000009144 -0.000008235 34 1 -0.000007174 0.000003261 0.000014773 35 1 0.000007566 0.000006020 0.000012375 36 1 0.000048296 -0.000030352 -0.000015639 37 1 0.000000028 0.000005966 0.000003804 38 1 0.000004369 -0.000009526 -0.000020871 39 1 0.000001200 -0.000001138 0.000015095 40 1 -0.000003539 0.000008346 0.000010164 41 1 0.000009746 -0.000013349 -0.000012752 42 1 -0.000006377 0.000013939 -0.000026205 43 1 0.000013146 0.000003985 -0.000018996 ------------------------------------------------------------------- Cartesian Forces: Max 0.026497450 RMS 0.003722349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208354 RMS 0.001967074 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329943 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53847 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84822 -0.00000 0.00000 -0.00000 -0.00000 1.84822 R6 2.59840 0.00001 0.00000 0.00001 0.00001 2.59841 R7 2.56070 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50054 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49617 R11 2.53250 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74553 0.00001 0.00000 0.00001 0.00001 2.74554 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04004 0.00000 0.00000 0.00000 0.00000 2.04004 R18 2.86829 0.00000 0.00000 0.00000 0.00000 2.86829 R19 2.05228 0.00000 0.00000 0.00000 0.00000 2.05229 R20 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98293 -0.00003 0.00000 -0.00005 -0.00005 2.98288 R22 2.77195 -0.00000 0.00000 -0.00000 -0.00000 2.77195 R23 2.78928 -0.00000 0.00000 -0.00000 -0.00000 2.78928 R24 2.77218 -0.00000 0.00000 -0.00001 -0.00001 2.77217 R25 2.99849 0.00003 0.00000 0.00004 0.00004 2.99853 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73218 -0.00000 0.00000 -0.00000 -0.00000 2.73218 R29 2.55883 0.00000 0.00000 0.00000 0.00000 2.55883 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53097 0.00000 0.00000 0.00000 0.00000 2.53097 R32 2.79178 0.00000 0.00000 0.00001 0.00001 2.79179 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64549 -0.00022 0.00000 -0.00037 -0.00037 2.64512 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61931 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55428 A2 1.86641 0.00000 0.00000 0.00000 0.00000 1.86641 A3 1.79429 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09505 0.00001 0.00000 0.00001 0.00001 2.09506 A7 2.27738 -0.00001 0.00000 -0.00001 -0.00001 2.27738 A8 1.94936 0.00002 0.00000 0.00003 0.00003 1.94939 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15913 -0.00001 0.00000 -0.00002 -0.00002 2.15911 A11 2.12382 0.00001 0.00000 0.00002 0.00002 2.12384 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21312 -0.00001 0.00000 -0.00002 -0.00002 2.21310 A14 2.14404 0.00001 0.00000 0.00001 0.00001 2.14405 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89080 -0.00002 0.00000 -0.00003 -0.00003 1.89077 A17 1.90549 -0.00001 0.00000 -0.00002 -0.00002 1.90547 A18 1.96284 0.00001 0.00000 0.00002 0.00002 1.96286 A19 1.87498 0.00001 0.00000 0.00002 0.00002 1.87499 A20 1.90522 0.00001 0.00000 0.00001 0.00001 1.90522 A21 1.97581 -0.00002 0.00000 -0.00003 -0.00003 1.97578 A22 2.00315 0.00001 0.00000 0.00002 0.00002 2.00318 A23 2.00852 -0.00000 0.00000 -0.00000 -0.00000 2.00852 A24 2.11343 0.00001 0.00000 0.00002 0.00002 2.11344 A25 2.11418 -0.00001 0.00000 -0.00001 -0.00001 2.11418 A26 2.02352 -0.00001 0.00000 -0.00001 -0.00001 2.02350 A27 2.16531 0.00000 0.00000 0.00001 0.00001 2.16531 A28 1.95418 0.00000 0.00000 0.00000 0.00000 1.95418 A29 2.07656 -0.00000 0.00000 -0.00001 -0.00001 2.07656 A30 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08358 0.00000 0.00000 0.00001 0.00001 2.08358 A33 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A38 2.05962 0.00001 0.00000 0.00002 0.00002 2.05964 A39 2.16502 -0.00001 0.00000 -0.00002 -0.00002 2.16500 A40 2.11417 -0.00000 0.00000 -0.00000 -0.00000 2.11417 A41 2.05778 -0.00001 0.00000 -0.00001 -0.00001 2.05777 A42 2.10973 0.00001 0.00000 0.00001 0.00001 2.10974 A43 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A44 2.19273 0.00002 0.00000 0.00004 0.00004 2.19277 A45 2.02712 -0.00002 0.00000 -0.00003 -0.00003 2.02709 A46 2.12893 0.00000 0.00000 0.00001 0.00001 2.12894 A47 1.92562 0.00001 0.00000 0.00001 0.00001 1.92563 A48 1.94677 -0.00000 0.00000 -0.00000 -0.00000 1.94677 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99231 A50 2.19531 0.00001 0.00000 0.00001 0.00001 2.19532 A51 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A54 2.24936 -0.00002 0.00000 -0.00003 -0.00003 2.24933 A55 1.99703 -0.00003 0.00000 -0.00004 -0.00004 1.99699 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11817 0.00003 0.00000 0.00005 0.00005 2.11822 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07709 -0.00007 0.00000 -0.00012 -0.00012 2.07698 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10281 -0.00002 0.00000 -0.00003 -0.00003 2.10278 A63 2.07280 0.00002 0.00000 0.00004 0.00004 2.07284 A64 2.08847 0.00007 0.00000 0.00012 0.00012 2.08858 A65 2.09886 -0.00003 0.00000 -0.00004 -0.00004 2.09882 A66 2.09585 -0.00004 0.00000 -0.00007 -0.00007 2.09577 A67 2.09723 -0.00006 0.00000 -0.00009 -0.00009 2.09714 A68 2.09252 0.00002 0.00000 0.00004 0.00004 2.09256 A69 2.09342 0.00004 0.00000 0.00006 0.00006 2.09348 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09567 -0.00005 0.00000 -0.00008 -0.00008 2.09559 A72 2.09928 -0.00003 0.00000 -0.00004 -0.00004 2.09924 A73 2.10780 -0.00001 0.00000 -0.00001 -0.00001 2.10778 A74 2.08019 -0.00002 0.00000 -0.00003 -0.00003 2.08016 A75 2.09520 0.00002 0.00000 0.00004 0.00004 2.09524 A76 3.14231 -0.00005 0.00000 -0.00009 -0.00009 3.14222 A77 3.14043 0.00007 0.00000 0.00011 0.00011 3.14054 D1 0.00677 -0.00001 0.00000 -0.00002 -0.00002 0.00675 D2 3.13271 -0.00001 0.00000 -0.00002 -0.00002 3.13269 D3 -0.00770 0.00001 0.00000 0.00001 0.00001 -0.00768 D4 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D5 -0.84762 -0.00001 0.00000 -0.00002 -0.00002 -0.84765 D6 1.67872 -0.00000 0.00000 -0.00000 -0.00000 1.67872 D7 2.90028 0.00002 0.00000 0.00004 0.00004 2.90032 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13483 -0.00001 0.00000 -0.00002 -0.00002 3.13481 D10 0.00668 0.00002 0.00000 0.00003 0.00003 0.00671 D11 -3.13310 0.00000 0.00000 0.00000 0.00000 -3.13309 D12 -0.00127 0.00003 0.00000 0.00004 0.00004 -0.00123 D13 3.11751 0.00001 0.00000 0.00002 0.00002 3.11753 D14 0.00583 -0.00002 0.00000 -0.00003 -0.00003 0.00581 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00363 -0.00003 0.00000 -0.00005 -0.00005 -0.00368 D17 3.13624 -0.00002 0.00000 -0.00003 -0.00003 3.13621 D18 -3.11926 -0.00001 0.00000 -0.00002 -0.00002 -3.11927 D19 0.02061 0.00000 0.00000 0.00000 0.00000 0.02061 D20 -0.84362 0.00002 0.00000 0.00003 0.00003 -0.84360 D21 -2.99812 0.00001 0.00000 0.00002 0.00002 -2.99810 D22 1.21209 0.00002 0.00000 0.00004 0.00004 1.21213 D23 2.26969 -0.00000 0.00000 -0.00000 -0.00000 2.26969 D24 0.11519 -0.00001 0.00000 -0.00001 -0.00001 0.11518 D25 -1.95779 0.00001 0.00000 0.00001 0.00001 -1.95778 D26 -0.00382 0.00001 0.00000 0.00002 0.00002 -0.00380 D27 -3.13074 0.00001 0.00000 0.00002 0.00002 -3.13072 D28 -0.00237 -0.00000 0.00000 -0.00001 -0.00001 -0.00238 D29 -3.13506 -0.00000 0.00000 -0.00001 -0.00001 -3.13506 D30 1.17809 0.00002 0.00000 0.00003 0.00003 1.17811 D31 -1.30497 0.00000 0.00000 0.00001 0.00001 -1.30497 D32 -2.61072 -0.00002 0.00000 -0.00004 -0.00004 -2.61076 D33 -2.99312 0.00001 0.00000 0.00001 0.00001 -2.99311 D34 0.80701 -0.00001 0.00000 -0.00001 -0.00001 0.80700 D35 -0.49874 -0.00003 0.00000 -0.00005 -0.00005 -0.49879 D36 -0.89635 0.00002 0.00000 0.00004 0.00004 -0.89631 D37 2.90377 0.00001 0.00000 0.00002 0.00002 2.90379 D38 1.59802 -0.00001 0.00000 -0.00002 -0.00002 1.59800 D39 -0.03259 -0.00000 0.00000 -0.00000 -0.00000 -0.03260 D40 -2.58426 0.00000 0.00000 0.00001 0.00001 -2.58426 D41 2.44096 0.00000 0.00000 0.00000 0.00000 2.44096 D42 -0.11071 0.00001 0.00000 0.00001 0.00001 -0.11070 D43 0.08327 -0.00004 0.00000 -0.00006 -0.00006 0.08321 D44 2.67989 -0.00003 0.00000 -0.00005 -0.00005 2.67984 D45 -2.39989 0.00001 0.00000 0.00002 0.00002 -2.39988 D46 0.19672 0.00001 0.00000 0.00002 0.00002 0.19675 D47 -2.87330 0.00000 0.00000 0.00001 0.00001 -2.87329 D48 0.28408 0.00001 0.00000 0.00001 0.00001 0.28410 D49 -0.25175 0.00000 0.00000 0.00000 0.00000 -0.25175 D50 2.90562 0.00001 0.00000 0.00001 0.00001 2.90563 D51 2.31236 0.00001 0.00000 0.00001 0.00001 2.31237 D52 -0.81345 0.00001 0.00000 0.00002 0.00002 -0.81343 D53 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01633 D54 3.06300 -0.00001 0.00000 -0.00001 -0.00001 3.06299 D55 -2.55551 0.00000 0.00000 0.00001 0.00001 -2.55550 D56 0.49115 0.00000 0.00000 0.00000 0.00000 0.49115 D57 1.16953 0.00000 0.00000 0.00000 0.00000 1.16953 D58 -2.06700 -0.00000 0.00000 -0.00001 -0.00001 -2.06700 D59 -0.23697 -0.00003 0.00000 -0.00004 -0.00004 -0.23701 D60 -2.57334 -0.00004 0.00000 -0.00006 -0.00006 -2.57340 D61 2.28094 -0.00002 0.00000 -0.00003 -0.00003 2.28091 D62 -0.05543 -0.00003 0.00000 -0.00005 -0.00005 -0.05548 D63 3.12836 0.00001 0.00000 0.00001 0.00001 3.12837 D64 -0.20715 -0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91849 -0.00001 0.00000 -0.00001 -0.00001 2.91848 D67 -2.85050 -0.00001 0.00000 -0.00001 -0.00001 -2.85052 D68 0.45744 0.00000 0.00000 0.00001 0.00001 0.45745 D69 0.48147 -0.00000 0.00000 -0.00000 -0.00000 0.48147 D70 -2.49377 0.00001 0.00000 0.00002 0.00002 -2.49375 D71 -0.24883 0.00000 0.00000 0.00001 0.00001 -0.24883 D72 2.71539 -0.00001 0.00000 -0.00001 -0.00001 2.71538 D73 2.79740 -0.00001 0.00000 -0.00001 -0.00001 2.79739 D74 -0.24643 -0.00000 0.00000 -0.00001 -0.00001 -0.24644 D75 -0.05616 0.00001 0.00000 0.00002 0.00002 -0.05613 D76 3.06893 0.00002 0.00000 0.00003 0.00003 3.06895 D77 1.28151 0.00000 0.00000 0.00000 0.00000 1.28151 D78 -1.87659 0.00000 0.00000 0.00001 0.00001 -1.87658 D79 -2.67380 0.00001 0.00000 0.00002 0.00002 -2.67378 D80 0.45129 0.00002 0.00000 0.00003 0.00003 0.45131 D81 0.00743 -0.00001 0.00000 -0.00001 -0.00001 0.00742 D82 3.13933 -0.00000 0.00000 -0.00001 -0.00001 3.13932 D83 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12292 D84 0.00898 0.00000 0.00000 0.00000 0.00000 0.00898 D85 -2.96031 0.00001 0.00000 0.00002 0.00002 -2.96029 D86 0.18197 0.00001 0.00000 0.00002 0.00002 0.18199 D87 0.19137 0.00001 0.00000 0.00002 0.00002 0.19139 D88 -2.94953 0.00001 0.00000 0.00002 0.00002 -2.94951 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02130 -0.00000 0.00000 -0.00001 -0.00001 0.02130 D91 0.00862 0.00000 0.00000 0.00000 0.00000 0.00862 D92 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D93 3.13401 0.00001 0.00000 0.00001 0.00001 3.13402 D94 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D95 -0.00691 0.00000 0.00000 0.00001 0.00001 -0.00690 D96 3.13626 -0.00000 0.00000 -0.00001 -0.00001 3.13625 D97 -0.00446 -0.00001 0.00000 -0.00001 -0.00001 -0.00447 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12533 -0.00000 0.00000 -0.00000 -0.00000 3.12533 D100 -0.01053 0.00000 0.00000 0.00001 0.00001 -0.01052 D101 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D102 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D103 3.13437 -0.00000 0.00000 -0.00001 -0.00001 3.13436 D104 -0.00418 -0.00000 0.00000 -0.00001 -0.00001 -0.00419 D105 0.00319 0.00000 0.00000 0.00001 0.00001 0.00319 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14145 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00108 -0.00001 0.00000 -0.00001 -0.00001 0.00106 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.13887 -0.00000 0.00000 -0.00001 -0.00001 -3.13887 D112 0.00114 0.00000 0.00000 0.00001 0.00001 0.00115 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044355 0.000006 NO RMS Displacement 0.003299 0.000004 NO Predicted change in Energy=-4.921859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723679 5.242741 7.312621 2 9 0 -1.079872 8.008540 3.876491 3 9 0 3.941324 9.709944 4.071912 4 8 0 3.115965 5.632751 4.851490 5 1 0 3.285518 5.417809 3.912553 6 7 0 5.203684 7.490580 0.928982 7 7 0 4.352378 6.049826 2.435981 8 7 0 4.957311 7.086713 3.063614 9 7 0 2.066582 7.505082 8.474314 10 7 0 -0.537567 9.416192 15.390215 11 6 0 4.523867 6.341182 1.159063 12 6 0 5.454170 7.932741 2.150741 13 6 0 4.961279 7.156100 4.514830 14 6 0 3.563373 6.916823 5.055595 15 6 0 2.448554 8.029675 4.954068 16 6 0 1.092601 7.556031 4.613930 17 6 0 0.153114 8.429755 4.203270 18 6 0 0.393045 9.848732 4.342165 19 6 0 1.682137 10.262855 4.325868 20 6 0 2.690614 9.393554 4.471119 21 6 0 3.117386 7.539145 6.306782 22 6 0 2.336390 6.872639 7.369033 23 6 0 1.064172 5.466718 8.878881 24 6 0 1.344840 6.720849 9.346305 25 6 0 0.942916 7.281924 10.650984 26 6 0 0.400676 6.472115 11.656913 27 6 0 0.017503 7.014128 12.873092 28 6 0 0.178675 8.385595 13.101932 29 6 0 0.725634 9.204499 12.108114 30 6 0 1.103404 8.651222 10.894696 31 6 0 -0.214882 8.951976 14.360838 32 1 0 4.145878 5.701086 0.375267 33 1 0 5.977777 8.838805 2.415885 34 1 0 0.857526 6.504373 4.711827 35 1 0 -0.448578 10.485905 4.609051 36 1 0 3.760916 8.313412 6.711603 37 1 0 0.506095 4.674567 9.356008 38 1 0 0.283493 5.405572 11.500906 39 1 0 -0.400164 6.379730 13.646383 40 1 0 0.851133 10.266222 12.287410 41 1 0 1.527145 9.279451 10.120543 42 1 0 5.360497 8.122132 4.809540 43 1 0 5.604811 6.366305 4.910183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226522 0.000000 3 F 5.947776 5.305221 0.000000 4 O 2.854423 4.919354 4.232311 0.000000 5 H 3.745724 5.076398 4.344870 0.978034 0.000000 6 N 7.610129 6.959825 4.049338 4.816240 4.108216 7 N 5.598487 5.951551 4.030099 2.745424 1.928186 8 N 5.648953 6.161015 2.988349 2.949756 2.510145 9 N 2.566184 5.594070 5.268512 4.210901 5.162575 10 N 9.369016 11.612124 12.175826 11.778262 12.741262 11 C 6.849372 6.447200 4.491392 4.014732 3.157187 12 C 6.913586 6.758526 3.022921 4.248671 3.759244 13 C 4.687284 6.134300 2.785427 2.416427 2.488488 14 C 3.358749 4.913436 2.985297 1.375018 1.905464 15 C 3.722260 3.689364 2.414511 2.490222 2.933788 16 C 3.610056 2.338422 3.612249 2.801686 3.142103 17 C 4.721419 1.343303 4.000834 4.125761 4.355260 18 C 5.639978 2.402633 3.561261 5.044621 5.308865 19 C 5.841573 3.593407 2.339686 4.875450 5.120170 20 C 5.122338 4.060593 1.350460 3.803846 4.058627 21 C 2.868380 4.872743 3.222713 2.398378 3.203228 22 C 1.742173 5.015871 4.636498 2.912573 3.868414 23 C 1.714143 6.006803 7.027796 4.522974 5.440696 24 C 2.542478 6.120150 6.595123 4.952192 5.915218 25 C 3.989051 7.107277 7.626921 6.409060 7.373544 26 C 4.704740 8.067688 8.975075 7.375033 8.331206 27 C 6.080106 9.117670 10.006226 8.709464 9.670543 28 C 6.766143 9.318523 9.871813 9.180175 10.144206 29 C 6.299871 8.511744 8.670449 8.433840 9.383989 30 C 4.983347 7.378003 7.464922 7.048539 7.997931 31 C 8.197183 10.562188 11.122525 10.608464 11.571940 32 H 7.362337 6.700102 5.456919 4.593687 3.651419 33 H 7.416673 7.254868 2.765582 4.939729 4.603421 34 H 3.017626 2.591103 4.493883 2.424825 2.777518 35 H 6.286396 2.659420 4.490198 6.026430 6.333576 36 H 3.733709 5.618188 2.991791 3.325948 4.055268 37 H 2.445560 6.607251 8.067062 5.293413 6.157012 38 H 4.431973 8.171041 9.332593 7.231130 8.160601 39 H 6.776430 9.928032 11.027662 9.501121 10.452607 40 H 7.123569 8.920172 8.795063 9.049388 9.978555 41 H 4.921187 6.884761 6.526830 6.601946 7.519527 42 H 5.270935 6.508597 2.253728 3.352119 3.524697 43 H 4.700775 6.960635 3.827507 2.595362 2.697041 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186427 1.354623 0.000000 9 N 8.171515 6.618467 6.148741 0.000000 10 N 15.677921 14.249778 13.695446 7.633061 0.000000 11 C 1.355067 1.320914 2.090695 7.804217 15.414262 12 C 1.323232 2.200154 1.340138 7.186531 14.607711 13 C 3.609563 2.432328 1.452879 4.917171 12.394326 14 C 4.477583 2.869946 2.437193 3.778104 11.396005 15 C 4.907412 3.726274 3.279765 3.579557 10.943148 16 C 5.521243 4.199793 4.190432 3.981683 11.056490 17 C 6.091902 5.140154 5.116921 4.770555 11.251571 18 C 6.352397 5.808747 5.485979 5.036673 11.095609 19 C 5.623668 5.333992 4.733701 4.996270 11.316523 20 C 4.741683 4.252500 3.527109 4.470047 11.386322 21 C 5.768512 4.327398 3.756082 2.409055 9.969491 22 C 7.076545 5.392238 5.044966 1.301701 8.892055 23 C 9.188714 7.256946 7.183191 2.307255 7.782120 24 C 9.291636 7.566250 7.256446 1.377063 6.880202 25 C 10.616732 8.979353 8.586131 2.459739 5.404372 26 C 11.798079 10.040910 9.746047 3.737807 4.846177 27 C 13.030166 11.342588 10.983297 4.877398 3.523340 28 C 13.199715 11.689231 11.193314 5.074874 2.609860 29 C 12.164022 10.800713 10.207599 4.229736 3.523163 30 C 10.838581 9.427245 8.867137 2.845979 4.846407 31 C 14.557173 13.095211 12.564157 6.476862 1.174410 32 H 2.151242 2.100191 3.131388 8.554088 16.161229 33 H 2.151235 3.228116 2.128551 7.333541 14.529842 34 H 5.845649 4.195245 4.456900 4.076708 11.155848 35 H 7.379902 6.888411 6.570123 5.491047 10.834469 36 H 6.016422 4.873868 4.030381 2.575134 9.747379 37 H 10.050474 8.035671 8.076261 3.350272 7.744927 38 H 11.845722 9.957096 9.790746 4.092384 5.646763 39 H 13.941642 12.180666 11.882650 5.839654 3.504273 40 H 12.476489 11.273303 10.585291 4.862192 3.504061 41 H 10.059910 8.801415 8.147047 2.479808 5.661376 42 H 3.934740 3.308254 2.069519 4.966004 12.182464 43 H 4.156304 2.791133 2.085201 5.149651 12.524444 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480890 2.536736 0.000000 14 C 4.054241 3.611839 1.517834 0.000000 15 C 4.643275 4.111177 2.696267 1.578471 0.000000 16 C 5.018520 5.023196 3.890557 2.590052 1.476022 17 C 5.721259 5.706233 4.983745 3.826916 2.448020 18 C 6.284802 5.838523 5.305548 4.376763 2.812207 19 C 5.786502 4.938507 4.521107 3.907363 2.443179 20 C 4.862870 3.892990 3.188107 2.690263 1.466969 21 C 5.469215 4.784157 2.599568 1.466853 1.586755 22 C 6.605394 6.170490 3.888042 2.619052 2.680180 23 C 8.504690 8.403643 6.089860 4.792319 4.887679 24 C 8.790978 8.374451 6.050721 4.834304 4.714123 25 C 10.188462 9.645160 7.335902 6.189384 5.939775 26 C 11.279304 10.864555 8.501546 7.333336 7.179688 27 C 12.568955 12.056949 9.711932 8.584633 8.345794 28 C 12.872157 12.164067 9.905720 8.851950 8.465619 29 C 11.937624 11.096202 8.932782 7.938781 7.451780 30 C 10.574422 9.792964 7.604030 6.569223 6.122647 31 C 14.267405 13.500499 11.267728 10.247176 9.819972 32 H 1.080247 3.137549 4.462950 4.870605 5.410051 33 H 3.151441 1.079545 2.875819 4.060964 4.421819 34 H 5.107917 5.452388 4.159850 2.758605 2.217340 35 H 7.335282 6.885084 6.353191 5.388275 3.813853 36 H 5.941589 4.879906 2.757907 2.175280 2.211725 37 H 9.279547 9.328184 7.031620 5.733081 5.865745 38 H 11.216499 10.979439 8.587857 7.388067 7.377973 39 H 13.423141 12.993647 10.617584 9.476272 9.294829 40 H 12.358601 11.374759 9.326262 8.418662 7.831461 41 H 9.895548 8.986262 6.908394 5.948271 5.394756 42 H 4.147013 2.667182 1.086023 2.177835 2.916993 43 H 3.903841 3.176623 1.092801 2.119359 3.568009 16 17 18 19 20 16 C 0.000000 17 C 1.347097 0.000000 18 C 2.412408 1.445806 0.000000 19 C 2.785216 2.390230 1.354076 0.000000 20 C 2.439371 2.727555 2.345771 1.339332 0.000000 21 C 2.639278 3.742306 4.076266 3.660950 2.643979 22 C 3.099134 4.148899 4.668581 4.602441 3.857252 23 C 4.749299 5.609898 6.343047 6.641892 6.123211 24 C 4.812124 5.548999 5.977540 6.153403 5.720307 25 C 6.045127 6.596538 6.833159 7.031322 6.760486 26 C 7.159417 7.710411 8.056497 8.352010 8.087909 27 C 8.346452 8.785682 8.997373 9.294099 9.132379 28 C 8.577274 8.898809 8.883707 9.099660 9.045262 29 C 7.682116 7.963327 7.799719 7.911913 7.888003 30 C 6.375546 6.762195 6.698829 6.788357 6.658276 31 C 9.932794 10.177639 10.077081 10.296490 10.317144 32 H 5.543427 6.167771 6.857332 6.518206 5.703342 33 H 5.508343 6.106452 5.993307 4.912074 3.916269 34 H 1.082049 2.112327 3.396636 3.867188 3.430091 35 H 3.310501 2.180469 1.088829 2.160993 3.326678 36 H 3.477609 4.395623 4.394770 3.716636 2.707771 37 H 5.579797 6.385667 7.205789 7.610148 7.134641 38 H 7.260136 7.900518 8.426224 8.776707 8.433039 39 H 9.230236 9.678900 9.961508 10.309541 10.140095 40 H 8.141605 8.319445 7.969382 8.004794 8.077106 41 H 5.786345 6.133845 5.916072 5.879571 5.769114 42 H 4.309718 5.251574 5.279693 4.283336 2.976460 43 H 4.675816 5.871844 6.293842 5.559847 4.224874 21 22 23 24 25 21 C 0.000000 22 C 1.477350 0.000000 23 C 3.889259 2.423797 0.000000 24 C 3.612511 2.217164 1.367517 0.000000 25 C 4.864830 3.588939 2.539690 1.475986 0.000000 26 C 6.094504 4.721581 3.027956 2.508430 1.400610 27 C 7.280202 5.974271 4.409503 3.779690 2.421955 28 C 7.451615 6.309588 5.209425 4.270369 2.794513 29 C 6.492252 5.521865 4.951117 3.765571 2.422134 30 C 5.132426 4.136896 3.769100 2.486392 1.400046 31 C 8.829945 7.727740 6.620790 5.705804 4.229963 32 H 6.294372 7.318439 9.047833 9.453320 10.878803 33 H 5.001002 6.454392 8.791177 8.601196 9.777042 34 H 2.953236 3.063234 4.299275 4.665054 5.990448 35 H 4.927656 5.331908 6.761072 6.311385 6.979019 36 H 1.085127 2.130098 4.480311 3.913482 4.952153 37 H 4.931778 3.482753 1.080095 2.211528 2.943822 38 H 6.289834 4.841389 2.736461 2.738378 2.162846 39 H 8.221141 6.865625 5.070203 4.653179 3.404443 40 H 6.952752 6.157339 5.890560 4.632873 3.404754 41 H 4.483559 3.744119 4.036459 2.679389 2.147744 42 H 2.759194 4.154210 6.486074 6.218628 7.371800 43 H 3.084368 4.121273 6.097312 6.160539 7.451739 26 27 28 29 30 26 C 0.000000 27 C 1.385529 0.000000 28 C 2.408063 1.399737 0.000000 29 C 2.788387 2.425771 1.399086 0.000000 30 C 2.413153 2.788065 2.407815 1.386077 0.000000 31 C 3.720192 2.454108 1.435451 2.454201 3.720547 32 H 11.912034 13.227365 13.598282 12.713444 11.341002 33 H 11.049972 12.174049 12.166617 11.029870 9.781867 34 H 6.960171 8.220203 8.625178 7.874842 6.549602 35 H 8.155005 8.975792 8.771191 7.697839 6.729343 36 H 6.256012 7.325656 7.326252 6.255342 4.967369 37 H 2.921722 4.252311 5.283075 5.304957 4.305592 38 H 1.084243 2.130985 3.384495 3.872471 3.402056 39 H 2.146595 1.083922 2.157539 3.407787 3.871973 40 H 3.872427 3.407944 2.156944 1.084045 2.147445 41 H 3.392713 3.871335 3.392054 2.144406 1.083301 42 H 8.614459 9.736330 9.781843 8.713361 7.445260 43 H 8.521302 9.749133 10.031213 9.147236 7.829298 31 32 33 34 35 31 C 0.000000 32 H 15.006022 0.000000 33 H 13.455249 4.167164 0.000000 34 H 10.012204 5.501298 6.077655 0.000000 35 H 9.874458 7.869463 6.987199 4.191548 0.000000 36 H 8.644393 6.864516 4.862478 3.962500 5.182692 37 H 6.623018 9.744509 9.769620 5.004009 7.564170 38 H 4.583074 11.780713 11.258311 6.901339 8.593217 39 H 2.676046 14.044557 13.147215 9.023504 9.926550 40 H 2.676329 13.175544 11.214588 8.458192 7.790681 41 H 4.595868 10.706673 8.908650 6.115853 5.977922 42 H 11.090572 5.196108 2.573759 4.785754 6.274789 43 H 11.396026 4.810037 3.531839 4.753433 7.328391 36 37 38 39 40 36 H 0.000000 37 H 5.552291 0.000000 38 H 6.594349 2.276952 0.000000 39 H 8.315341 4.704913 2.453455 0.000000 40 H 6.585585 6.322878 4.956483 4.303182 0.000000 41 H 4.188536 4.778286 4.296395 4.955245 2.475080 42 H 2.492607 7.491415 8.827800 10.691631 8.991664 43 H 3.230524 6.973108 8.525084 10.600995 9.603660 41 42 43 41 H 0.000000 42 H 6.651370 0.000000 43 H 7.229221 1.775598 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257203 0.0643116 0.0619445 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3979478638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3638053514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000099 -0.000172 0.000783 Rot= 1.000000 0.000014 0.000001 -0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3013. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2354 1839. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2152 418. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452124 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015909 -0.000000976 0.000021543 2 9 0.000002169 -0.000000230 0.000007006 3 9 -0.000004742 -0.000005436 -0.000002994 4 8 0.000034636 -0.000022318 0.000035452 5 1 0.000003928 -0.000002162 -0.000000587 6 7 0.000018287 -0.000004665 -0.000004444 7 7 -0.000057354 0.000040625 -0.000000290 8 7 0.000067156 -0.000040433 -0.000005144 9 7 -0.000021350 0.000018213 -0.000010128 10 7 0.009172959 -0.013196031 -0.029181201 11 6 0.000018180 -0.000022432 0.000009980 12 6 -0.000029588 0.000017586 0.000010934 13 6 0.000007187 -0.000030869 0.000078222 14 6 -0.000116129 0.000104969 -0.000118570 15 6 0.000024545 0.000029490 0.000020046 16 6 0.000013315 -0.000032789 -0.000020377 17 6 0.000008333 -0.000006156 -0.000019106 18 6 -0.000013115 -0.000005428 -0.000022602 19 6 -0.000004504 -0.000006936 0.000008427 20 6 -0.000015017 0.000023607 0.000012780 21 6 0.000017841 -0.000059558 0.000064744 22 6 -0.000007184 0.000041122 0.000027323 23 6 0.000005392 -0.000025874 -0.000011288 24 6 0.000016738 0.000019322 0.000014914 25 6 0.000014474 -0.000033405 -0.000078082 26 6 -0.000028743 -0.000007761 0.000142545 27 6 -0.000058920 -0.000360716 -0.000062495 28 6 -0.000204721 0.000309961 0.000737326 29 6 0.000159872 0.000210230 -0.000256957 30 6 -0.000049298 0.000108116 0.000082354 31 6 -0.009001791 0.012926345 0.028542278 32 1 -0.000000898 0.000010237 -0.000006230 33 1 -0.000007900 0.000008554 -0.000006786 34 1 -0.000007638 0.000002793 0.000012302 35 1 0.000006787 0.000003506 0.000012628 36 1 0.000044757 -0.000029915 -0.000013175 37 1 -0.000001300 -0.000001196 0.000002416 38 1 -0.000004787 0.000009878 0.000011059 39 1 0.000010098 0.000004854 -0.000005167 40 1 -0.000003667 -0.000011854 -0.000001174 41 1 0.000002960 0.000000590 0.000012318 42 1 -0.000006904 0.000012729 -0.000023717 43 1 0.000011845 0.000004414 -0.000016082 ------------------------------------------------------------------- Cartesian Forces: Max 0.029181201 RMS 0.004104920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313547 RMS 0.002169266 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 -- RFO/linear search Update second derivatives 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 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329589 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29225 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53847 R4 2.55200 -0.00000 0.00000 -0.00001 -0.00001 2.55199 R5 1.84822 0.00000 0.00000 0.00000 0.00000 1.84822 R6 2.59841 0.00001 0.00000 0.00001 0.00001 2.59842 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49617 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74554 0.00000 0.00000 0.00000 0.00000 2.74555 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04004 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86829 -0.00000 0.00000 -0.00000 -0.00000 2.86829 R19 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98288 -0.00002 0.00000 -0.00004 -0.00004 2.98284 R22 2.77195 -0.00001 0.00000 -0.00001 -0.00001 2.77194 R23 2.78928 0.00000 0.00000 0.00001 0.00001 2.78928 R24 2.77217 0.00000 0.00000 0.00000 0.00000 2.77217 R25 2.99853 0.00002 0.00000 0.00002 0.00002 2.99855 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73218 0.00000 0.00000 0.00000 0.00000 2.73218 R29 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55883 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53097 -0.00001 0.00000 -0.00001 -0.00001 2.53096 R32 2.79179 -0.00001 0.00000 -0.00002 -0.00002 2.79177 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58423 0.00001 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00015 0.00015 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64512 0.00025 0.00000 0.00038 0.00038 2.64550 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61931 -0.00013 0.00000 -0.00020 -0.00020 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55428 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86641 0.00000 0.00000 0.00000 0.00000 1.86642 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A7 2.27738 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.94939 -0.00002 0.00000 -0.00003 -0.00003 1.94936 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15911 -0.00001 0.00000 -0.00001 -0.00001 2.15909 A11 2.12384 0.00001 0.00000 0.00001 0.00001 2.12385 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21310 -0.00001 0.00000 -0.00001 -0.00001 2.21309 A14 2.14405 0.00001 0.00000 0.00001 0.00001 2.14407 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89077 -0.00001 0.00000 -0.00002 -0.00002 1.89075 A17 1.90547 -0.00001 0.00000 -0.00001 -0.00001 1.90545 A18 1.96286 0.00001 0.00000 0.00002 0.00002 1.96288 A19 1.87499 0.00001 0.00000 0.00001 0.00001 1.87501 A20 1.90522 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97578 -0.00002 0.00000 -0.00002 -0.00002 1.97576 A22 2.00318 0.00001 0.00000 0.00001 0.00001 2.00319 A23 2.00852 -0.00000 0.00000 -0.00001 -0.00001 2.00851 A24 2.11344 0.00001 0.00000 0.00002 0.00002 2.11347 A25 2.11418 -0.00000 0.00000 -0.00000 -0.00000 2.11417 A26 2.02350 -0.00001 0.00000 -0.00002 -0.00002 2.02348 A27 2.16531 0.00001 0.00000 0.00001 0.00001 2.16533 A28 1.95418 0.00000 0.00000 0.00000 0.00000 1.95418 A29 2.07656 -0.00000 0.00000 -0.00001 -0.00001 2.07655 A30 2.09269 0.00001 0.00000 0.00001 0.00001 2.09270 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08358 0.00001 0.00000 0.00001 0.00001 2.08359 A33 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07538 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A38 2.05964 0.00001 0.00000 0.00001 0.00001 2.05965 A39 2.16500 -0.00001 0.00000 -0.00002 -0.00002 2.16498 A40 2.11417 0.00000 0.00000 0.00000 0.00000 2.11417 A41 2.05777 -0.00000 0.00000 -0.00001 -0.00001 2.05777 A42 2.10974 0.00001 0.00000 0.00001 0.00001 2.10975 A43 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A44 2.19277 0.00001 0.00000 0.00001 0.00001 2.19277 A45 2.02709 -0.00001 0.00000 -0.00001 -0.00001 2.02707 A46 2.12894 -0.00001 0.00000 -0.00001 -0.00001 2.12893 A47 1.92563 0.00001 0.00000 0.00001 0.00001 1.92564 A48 1.94677 0.00001 0.00000 0.00001 0.00001 1.94678 A49 1.99231 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19532 -0.00001 0.00000 -0.00002 -0.00002 2.19530 A51 2.09544 0.00001 0.00000 0.00001 0.00001 2.09545 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10203 0.00001 0.00000 0.00002 0.00002 2.10205 A54 2.24933 0.00001 0.00000 0.00001 0.00001 2.24934 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99703 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20788 A58 2.11822 -0.00003 0.00000 -0.00005 -0.00005 2.11817 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07698 0.00008 0.00000 0.00012 0.00012 2.07710 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10278 0.00001 0.00000 0.00001 0.00001 2.10280 A63 2.07284 -0.00002 0.00000 -0.00002 -0.00002 2.07282 A64 2.08858 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09882 0.00004 0.00000 0.00006 0.00006 2.09888 A66 2.09577 0.00004 0.00000 0.00006 0.00006 2.09583 A67 2.09714 0.00006 0.00000 0.00010 0.00009 2.09724 A68 2.09256 -0.00004 0.00000 -0.00006 -0.00006 2.09250 A69 2.09348 -0.00002 0.00000 -0.00003 -0.00003 2.09345 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09559 0.00004 0.00000 0.00006 0.00006 2.09565 A72 2.09924 0.00004 0.00000 0.00006 0.00006 2.09930 A73 2.10778 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08016 0.00000 0.00000 0.00001 0.00001 2.08017 A75 2.09524 -0.00001 0.00000 -0.00002 -0.00002 2.09522 A76 3.14222 -0.00005 0.00000 -0.00008 -0.00008 3.14214 A77 3.14054 0.00005 0.00000 0.00008 0.00008 3.14062 D1 0.00675 -0.00001 0.00000 -0.00002 -0.00002 0.00674 D2 3.13269 -0.00001 0.00000 -0.00001 -0.00001 3.13268 D3 -0.00768 0.00001 0.00000 0.00001 0.00001 -0.00767 D4 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D5 -0.84765 -0.00002 0.00000 -0.00002 -0.00002 -0.84767 D6 1.67872 0.00000 0.00000 0.00000 0.00000 1.67872 D7 2.90032 0.00002 0.00000 0.00003 0.00003 2.90035 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00795 D9 3.13481 -0.00001 0.00000 -0.00002 -0.00002 3.13479 D10 0.00671 0.00001 0.00000 0.00002 0.00002 0.00673 D11 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13309 D12 -0.00123 0.00002 0.00000 0.00004 0.00004 -0.00119 D13 3.11753 0.00001 0.00000 0.00001 0.00001 3.11754 D14 0.00581 -0.00002 0.00000 -0.00002 -0.00002 0.00578 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D16 -0.00368 -0.00003 0.00000 -0.00004 -0.00004 -0.00371 D17 3.13621 -0.00001 0.00000 -0.00002 -0.00002 3.13619 D18 -3.11927 -0.00001 0.00000 -0.00001 -0.00001 -3.11929 D19 0.02061 0.00000 0.00000 0.00000 0.00000 0.02061 D20 -0.84360 0.00002 0.00000 0.00003 0.00003 -0.84357 D21 -2.99810 0.00001 0.00000 0.00002 0.00002 -2.99808 D22 1.21213 0.00002 0.00000 0.00003 0.00003 1.21216 D23 2.26969 0.00000 0.00000 0.00000 0.00000 2.26969 D24 0.11518 -0.00000 0.00000 -0.00001 -0.00001 0.11517 D25 -1.95778 0.00000 0.00000 0.00001 0.00001 -1.95777 D26 -0.00380 0.00001 0.00000 0.00002 0.00002 -0.00379 D27 -3.13072 0.00001 0.00000 0.00001 0.00001 -3.13071 D28 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17811 0.00002 0.00000 0.00002 0.00002 1.17814 D31 -1.30497 0.00000 0.00000 0.00000 0.00000 -1.30497 D32 -2.61076 -0.00002 0.00000 -0.00003 -0.00003 -2.61079 D33 -2.99311 0.00001 0.00000 0.00001 0.00001 -2.99310 D34 0.80700 -0.00001 0.00000 -0.00001 -0.00001 0.80698 D35 -0.49879 -0.00003 0.00000 -0.00005 -0.00005 -0.49884 D36 -0.89631 0.00002 0.00000 0.00004 0.00004 -0.89628 D37 2.90379 0.00001 0.00000 0.00001 0.00001 2.90380 D38 1.59800 -0.00001 0.00000 -0.00002 -0.00002 1.59798 D39 -0.03260 -0.00001 0.00000 -0.00001 -0.00001 -0.03261 D40 -2.58426 -0.00000 0.00000 -0.00000 -0.00000 -2.58426 D41 2.44096 0.00000 0.00000 0.00000 0.00000 2.44096 D42 -0.11070 0.00000 0.00000 0.00001 0.00001 -0.11069 D43 0.08321 -0.00003 0.00000 -0.00005 -0.00005 0.08316 D44 2.67984 -0.00003 0.00000 -0.00004 -0.00004 2.67980 D45 -2.39988 0.00001 0.00000 0.00001 0.00001 -2.39986 D46 0.19675 0.00001 0.00000 0.00002 0.00002 0.19677 D47 -2.87329 0.00000 0.00000 0.00000 0.00000 -2.87329 D48 0.28410 0.00001 0.00000 0.00001 0.00001 0.28410 D49 -0.25175 0.00000 0.00000 0.00000 0.00000 -0.25175 D50 2.90563 0.00001 0.00000 0.00001 0.00001 2.90564 D51 2.31237 0.00001 0.00000 0.00001 0.00001 2.31238 D52 -0.81343 0.00001 0.00000 0.00002 0.00002 -0.81341 D53 0.01633 -0.00000 0.00000 -0.00000 -0.00000 0.01633 D54 3.06299 -0.00001 0.00000 -0.00001 -0.00001 3.06298 D55 -2.55550 0.00001 0.00000 0.00001 0.00001 -2.55549 D56 0.49115 0.00000 0.00000 0.00000 0.00000 0.49115 D57 1.16953 0.00000 0.00000 0.00000 0.00000 1.16953 D58 -2.06700 -0.00000 0.00000 -0.00000 -0.00000 -2.06701 D59 -0.23701 -0.00002 0.00000 -0.00003 -0.00003 -0.23704 D60 -2.57340 -0.00003 0.00000 -0.00005 -0.00005 -2.57345 D61 2.28091 -0.00001 0.00000 -0.00002 -0.00002 2.28089 D62 -0.05548 -0.00003 0.00000 -0.00004 -0.00004 -0.05552 D63 3.12837 0.00001 0.00000 0.00001 0.00001 3.12838 D64 -0.20715 -0.00000 0.00000 -0.00000 -0.00000 -0.20715 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02918 D66 2.91848 -0.00001 0.00000 -0.00001 -0.00001 2.91847 D67 -2.85052 -0.00001 0.00000 -0.00001 -0.00001 -2.85053 D68 0.45745 0.00000 0.00000 0.00001 0.00001 0.45745 D69 0.48147 -0.00000 0.00000 -0.00000 -0.00000 0.48147 D70 -2.49375 0.00001 0.00000 0.00002 0.00002 -2.49373 D71 -0.24883 0.00000 0.00000 0.00000 0.00000 -0.24882 D72 2.71538 -0.00001 0.00000 -0.00001 -0.00001 2.71537 D73 2.79739 -0.00001 0.00000 -0.00001 -0.00001 2.79737 D74 -0.24644 -0.00000 0.00000 -0.00000 -0.00000 -0.24644 D75 -0.05613 0.00002 0.00000 0.00002 0.00002 -0.05611 D76 3.06895 0.00002 0.00000 0.00003 0.00003 3.06898 D77 1.28151 -0.00000 0.00000 -0.00000 -0.00000 1.28151 D78 -1.87658 0.00000 0.00000 0.00000 0.00000 -1.87658 D79 -2.67378 0.00002 0.00000 0.00002 0.00002 -2.67375 D80 0.45131 0.00002 0.00000 0.00003 0.00003 0.45134 D81 0.00742 -0.00001 0.00000 -0.00001 -0.00001 0.00741 D82 3.13932 -0.00001 0.00000 -0.00001 -0.00001 3.13931 D83 -3.12292 0.00000 0.00000 0.00000 0.00000 -3.12292 D84 0.00898 0.00000 0.00000 0.00000 0.00000 0.00898 D85 -2.96029 0.00001 0.00000 0.00001 0.00001 -2.96028 D86 0.18199 0.00001 0.00000 0.00001 0.00001 0.18200 D87 0.19139 0.00001 0.00000 0.00002 0.00002 0.19141 D88 -2.94951 0.00001 0.00000 0.00001 0.00001 -2.94950 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D90 0.02130 -0.00000 0.00000 -0.00000 -0.00000 0.02129 D91 0.00862 0.00000 0.00000 0.00001 0.00001 0.00863 D92 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D93 3.13402 0.00000 0.00000 0.00001 0.00001 3.13403 D94 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D95 -0.00690 0.00000 0.00000 0.00000 0.00000 -0.00690 D96 3.13625 -0.00000 0.00000 -0.00001 -0.00001 3.13624 D97 -0.00447 -0.00001 0.00000 -0.00001 -0.00001 -0.00448 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12533 -0.00000 0.00000 -0.00000 -0.00000 3.12533 D100 -0.01052 0.00000 0.00000 0.00001 0.00001 -0.01052 D101 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D102 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D103 3.13436 -0.00000 0.00000 -0.00000 -0.00000 3.13436 D104 -0.00419 -0.00000 0.00000 -0.00001 -0.00001 -0.00419 D105 0.00319 0.00000 0.00000 0.00001 0.00001 0.00320 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14145 0.00001 0.00000 0.00001 0.00001 -3.14144 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D109 0.00106 -0.00001 0.00000 -0.00001 -0.00001 0.00105 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D112 0.00115 0.00001 0.00000 0.00001 0.00001 0.00116 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044033 0.000006 NO RMS Displacement 0.003296 0.000004 NO Predicted change in Energy=-3.237829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723472 5.243077 7.313357 2 9 0 -1.080059 8.008611 3.877086 3 9 0 3.941123 9.710055 4.072370 4 8 0 3.115751 5.632910 4.852245 5 1 0 3.285298 5.417891 3.913323 6 7 0 5.203501 7.490402 0.929602 7 7 0 4.352109 6.049808 2.436705 8 7 0 4.957103 7.086706 3.064262 9 7 0 2.066402 7.505489 8.474918 10 7 0 -0.530227 9.406155 15.366914 11 6 0 4.523631 6.341050 1.159767 12 6 0 5.453988 7.932652 2.151328 13 6 0 4.961077 7.156200 4.515474 14 6 0 3.563160 6.917005 5.056248 15 6 0 2.448366 8.029848 4.954652 16 6 0 1.092414 7.556167 4.614547 17 6 0 0.152924 8.429856 4.203823 18 6 0 0.392847 9.848846 4.342619 19 6 0 1.681935 10.262975 4.326297 20 6 0 2.690418 9.393696 4.471605 21 6 0 3.117206 7.539399 6.307405 22 6 0 2.336202 6.872984 7.369694 23 6 0 1.063985 5.467119 8.879587 24 6 0 1.344667 6.721284 9.346923 25 6 0 0.942757 7.282415 10.651525 26 6 0 0.400507 6.472561 11.657523 27 6 0 0.017337 7.014528 12.873603 28 6 0 0.178555 8.386213 13.102319 29 6 0 0.725579 9.205221 12.108339 30 6 0 1.103280 8.651816 10.895076 31 6 0 -0.214850 8.952437 14.360698 32 1 0 4.145617 5.700925 0.376008 33 1 0 5.977627 8.838721 2.416395 34 1 0 0.857338 6.504517 4.712523 35 1 0 -0.448768 10.486041 4.609473 36 1 0 3.760771 8.313668 6.712167 37 1 0 0.505902 4.674999 9.356765 38 1 0 0.283349 5.406021 11.501546 39 1 0 -0.400317 6.380180 13.646929 40 1 0 0.851078 10.266949 12.287549 41 1 0 1.527019 9.279944 10.120847 42 1 0 5.360334 8.122243 4.810095 43 1 0 5.604591 6.366412 4.910869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226464 0.000000 3 F 5.947761 5.305216 0.000000 4 O 2.854380 4.919320 4.232323 0.000000 5 H 3.745676 5.076365 4.344891 0.978035 0.000000 6 N 7.610086 6.959837 4.049377 4.816233 4.108211 7 N 5.598418 5.951475 4.030102 2.745399 1.928162 8 N 5.648907 6.161000 2.988387 2.949743 2.510136 9 N 2.566191 5.594051 5.268502 4.210872 5.162550 10 N 9.341850 11.587562 12.151215 11.751119 12.714134 11 C 6.849314 6.447164 4.491411 4.014720 3.157176 12 C 6.913546 6.758534 3.022967 4.248661 3.759238 13 C 4.687246 6.134286 2.785467 2.416413 2.488481 14 C 3.358724 4.913402 2.985298 1.375024 1.905473 15 C 3.722238 3.689361 2.414506 2.490221 2.933793 16 C 3.610013 2.338417 3.612248 2.801662 3.142082 17 C 4.721375 1.343299 4.000830 4.125736 4.355237 18 C 5.639942 2.402631 3.561258 5.044604 5.308853 19 C 5.841543 3.593404 2.339686 4.875443 5.120171 20 C 5.122322 4.060593 1.350457 3.803854 4.058644 21 C 2.868367 4.872745 3.222726 2.398373 3.203230 22 C 1.742186 5.015855 4.636495 2.912565 3.868408 23 C 1.714117 6.006756 7.027785 4.522910 5.440628 24 C 2.542436 6.120100 6.595092 4.952114 5.915141 25 C 3.988958 7.107191 7.626855 6.408933 7.373419 26 C 4.704641 8.067635 8.975070 7.374915 8.331085 27 C 6.079907 9.117554 10.006181 8.709261 9.670338 28 C 6.765956 9.318349 9.871649 9.179953 10.143985 29 C 6.299701 8.511506 8.670143 8.433578 9.383726 30 C 4.983257 7.377863 7.464753 7.048379 7.997771 31 C 8.196430 10.561511 11.121861 10.607679 11.571158 32 H 7.362284 6.700049 5.456926 4.593685 3.651418 33 H 7.416652 7.254904 2.765651 4.939729 4.603423 34 H 3.017574 2.591093 4.493886 2.424799 2.777493 35 H 6.286358 2.659432 4.490187 6.026410 6.333563 36 H 3.733704 5.618219 2.991814 3.325932 4.055259 37 H 2.445548 6.607203 8.067054 5.293355 6.156947 38 H 4.431866 8.170970 9.332560 7.230988 8.160451 39 H 6.776254 9.927924 11.027618 9.500927 10.452408 40 H 7.123409 8.919937 8.794753 9.049134 9.978299 41 H 4.921066 6.884598 6.526635 6.601749 7.519331 42 H 5.270928 6.508616 2.253784 3.352120 3.524698 43 H 4.700736 6.960609 3.827552 2.595340 2.697019 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186426 1.354622 0.000000 9 N 8.171500 6.618420 6.148718 0.000000 10 N 15.651892 14.222959 13.669158 7.606222 0.000000 11 C 1.355068 1.320913 2.090694 7.804186 15.387636 12 C 1.323232 2.200154 1.340138 7.186515 14.581967 13 C 3.609562 2.432329 1.452881 4.917148 12.368123 14 C 4.477579 2.869926 2.437188 3.778082 11.369323 15 C 4.907423 3.726238 3.279764 3.579542 10.917025 16 C 5.521248 4.199729 4.190417 3.981669 11.030359 17 C 6.091915 5.140087 5.116912 4.770545 11.226506 18 C 6.352427 5.808696 5.485986 5.036665 11.071726 19 C 5.623711 5.333963 4.733724 4.996258 11.292609 20 C 4.741719 4.252484 3.527135 4.470037 11.361358 21 C 5.768518 4.327376 3.756079 2.409035 9.942999 22 C 7.076539 5.392206 5.044953 1.301681 8.865037 23 C 9.188663 7.256860 7.183136 2.307282 7.755186 24 C 9.291579 7.566155 7.256381 1.377052 6.853032 25 C 10.616638 8.979213 8.586026 2.459667 5.377252 26 C 11.798010 10.040785 9.745967 3.737797 4.819939 27 C 13.030039 11.342388 10.983154 4.877309 3.498042 28 C 13.199531 11.688998 11.193116 5.074691 2.582835 29 C 12.163740 10.800410 10.207313 4.229497 3.497961 30 C 10.838421 9.427055 8.866971 2.845845 4.820239 31 C 14.556456 13.094426 12.563420 6.476124 1.147951 32 H 2.151235 2.100198 3.131390 8.554059 16.134420 33 H 2.151229 3.228119 2.128557 7.333545 14.504829 34 H 5.845648 4.195180 4.456881 4.076689 11.129280 35 H 7.379936 6.888361 6.570130 5.491032 10.811814 36 H 6.016419 4.873840 4.030367 2.575137 9.721668 37 H 10.050424 8.035586 8.076207 3.350297 7.718761 38 H 11.845613 9.956938 9.790630 4.092374 5.621748 39 H 13.941513 12.180469 11.882507 5.839583 3.483066 40 H 12.476208 11.273004 10.585009 4.861978 3.483024 41 H 10.059720 8.801190 8.146850 2.479658 5.636436 42 H 3.934723 3.308244 2.069508 4.966014 12.157037 43 H 4.156286 2.791135 2.085191 5.149633 12.498196 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480890 2.536736 0.000000 14 C 4.054231 3.611832 1.517834 0.000000 15 C 4.643265 4.111185 2.696267 1.578452 0.000000 16 C 5.018492 5.023198 3.890545 2.590022 1.476025 17 C 5.721229 5.706245 4.983739 3.826886 2.448020 18 C 6.284787 5.838554 5.305558 4.376739 2.812204 19 C 5.786505 4.938551 4.521129 3.907346 2.443174 20 C 4.862879 3.893027 3.188135 2.690258 1.466971 21 C 5.469209 4.784159 2.599561 1.466849 1.586767 22 C 6.605376 6.170481 3.888027 2.619045 2.680176 23 C 8.504618 8.403598 6.089811 4.792282 4.887659 24 C 8.790899 8.374397 6.050659 4.834244 4.714079 25 C 10.188341 9.645070 7.335799 6.189278 5.939687 26 C 11.279199 10.864497 8.501472 7.333263 7.179649 27 C 12.568779 12.056837 9.711795 8.584487 8.345691 28 C 12.871943 12.163887 9.905522 8.851745 8.465431 29 C 11.937332 11.095917 8.932499 7.938501 7.451492 30 C 10.574246 9.792803 7.603866 6.569056 6.122478 31 C 14.266643 13.499793 11.266993 10.246421 9.819246 32 H 1.080247 3.137547 4.462956 4.870601 5.410039 33 H 3.151440 1.079545 2.875827 4.060968 4.421844 34 H 5.107886 5.452384 4.159831 2.758581 2.217349 35 H 7.335270 6.885116 6.353196 5.388247 3.813846 36 H 5.941575 4.879899 2.757884 2.175267 2.211746 37 H 9.279474 9.328140 7.031574 5.733050 5.865729 38 H 11.216357 10.979343 8.587751 7.387970 7.377913 39 H 13.422966 12.993534 10.617449 9.476135 9.294735 40 H 12.358311 11.374477 9.325986 8.418387 7.831177 41 H 9.895338 8.986074 6.908201 5.948068 5.394552 42 H 4.147000 2.667163 1.086024 2.177848 2.917017 43 H 3.903829 3.176611 1.092800 2.119369 3.568010 16 17 18 19 20 16 C 0.000000 17 C 1.347096 0.000000 18 C 2.412408 1.445807 0.000000 19 C 2.785216 2.390230 1.354074 0.000000 20 C 2.439378 2.727558 2.345769 1.339328 0.000000 21 C 2.639286 3.742317 4.076280 3.660964 2.643998 22 C 3.099126 4.148890 4.668572 4.602431 3.857250 23 C 4.749263 5.609867 6.343030 6.641878 6.123201 24 C 4.812073 5.548959 5.977513 6.153374 5.720276 25 C 6.045035 6.596462 6.833100 7.031261 6.760417 26 C 7.159361 7.710379 8.056499 8.352016 8.087901 27 C 8.346327 8.785591 8.997335 9.294070 9.132325 28 C 8.577086 8.898640 8.883556 9.099503 9.045093 29 C 7.681853 7.963071 7.799447 7.911615 7.887701 30 C 6.375391 6.762049 6.698678 6.788191 6.658105 31 C 9.932068 10.176957 10.076445 10.295849 10.316465 32 H 5.543391 6.167725 6.857298 6.518191 5.703340 33 H 5.508368 6.106491 5.993368 4.912148 3.916329 34 H 1.082049 2.112322 3.396633 3.867188 3.430100 35 H 3.310503 2.180478 1.088828 2.160982 3.326668 36 H 3.477635 4.395662 4.394820 3.716683 2.707810 37 H 5.579764 6.385637 7.205770 7.610134 7.134634 38 H 7.260060 7.900465 8.426204 8.776688 8.433007 39 H 9.230121 9.678817 9.961473 10.309513 10.140044 40 H 8.141348 8.319192 7.969109 8.004491 8.076801 41 H 5.786158 6.133673 5.915903 5.879384 5.768914 42 H 4.309735 5.251600 5.279736 4.283388 2.976511 43 H 4.675796 5.871830 6.293848 5.559870 4.224903 21 22 23 24 25 21 C 0.000000 22 C 1.477340 0.000000 23 C 3.889239 2.423792 0.000000 24 C 3.612461 2.217113 1.367522 0.000000 25 C 4.864735 3.588835 2.539638 1.475936 0.000000 26 C 6.094453 4.721518 3.027878 2.508421 1.400689 27 C 7.280085 5.974126 4.409321 3.779586 2.421940 28 C 7.451418 6.309381 5.209277 4.270223 2.794417 29 C 6.491970 5.521611 4.951036 3.765452 2.422118 30 C 5.132260 4.136744 3.769089 2.486362 1.400123 31 C 8.829202 7.726974 6.620078 5.705092 4.229302 32 H 6.294370 7.318426 9.047761 9.453241 10.878680 33 H 5.001020 6.454399 8.791156 8.601167 9.776982 34 H 2.953242 3.063228 4.299223 4.664991 5.990339 35 H 4.927661 5.331891 6.761055 6.311358 6.978965 36 H 1.085127 2.130096 4.480313 3.913462 4.952093 37 H 4.931764 3.482756 1.080097 2.211539 2.943783 38 H 6.289766 4.841321 2.736383 2.738378 2.162917 39 H 8.221032 6.865499 5.070050 4.653104 3.404456 40 H 6.952481 6.157101 5.890493 4.632780 3.404765 41 H 4.483361 3.743938 4.036429 2.679356 2.147814 42 H 2.759215 4.154223 6.486067 6.218607 7.371744 43 H 3.084364 4.121263 6.097258 6.160476 7.451637 26 27 28 29 30 26 C 0.000000 27 C 1.385424 0.000000 28 C 2.408062 1.399936 0.000000 29 C 2.788608 2.426184 1.399288 0.000000 30 C 2.413373 2.788288 2.407818 1.385974 0.000000 31 C 3.719624 2.453743 1.434885 2.453860 3.719997 32 H 11.911921 13.227174 13.598064 12.713156 11.340827 33 H 11.049952 12.173986 12.166470 11.029602 9.781729 34 H 6.960082 8.220033 8.624976 7.874596 6.549453 35 H 8.155017 8.975773 8.771046 7.697570 6.729193 36 H 6.256005 7.325596 7.326089 6.255073 4.967226 37 H 2.921613 4.252086 5.282938 5.304934 4.305616 38 H 1.084234 2.130869 3.384524 3.872685 3.402247 39 H 2.146530 1.083913 2.157744 3.408190 3.872187 40 H 3.872639 3.408347 2.157153 1.084036 2.147381 41 H 3.392905 3.871552 3.392092 2.144299 1.083296 42 H 8.614442 9.736263 9.781692 8.713103 7.445129 43 H 8.521215 9.748979 10.031018 9.146976 7.829151 31 32 33 34 35 31 C 0.000000 32 H 15.005251 0.000000 33 H 13.454593 4.167157 0.000000 34 H 10.011452 5.501264 6.077670 0.000000 35 H 9.873856 7.869432 6.987261 4.191548 0.000000 36 H 8.643704 6.864506 4.862488 3.962515 5.182736 37 H 6.622333 9.744437 9.769600 5.003961 7.564152 38 H 4.582578 11.780563 11.258250 6.901231 8.593211 39 H 2.675887 14.044367 13.147148 9.023346 9.926533 40 H 2.676209 13.175256 11.214322 8.457953 7.790408 41 H 4.595401 10.706461 8.908488 6.115671 5.977762 42 H 11.089902 5.196099 2.573750 4.785764 6.274827 43 H 11.395293 4.810035 3.531836 4.753402 7.328393 36 37 38 39 40 36 H 0.000000 37 H 5.552295 0.000000 38 H 6.594318 2.276841 0.000000 39 H 8.315285 4.704719 2.453376 0.000000 40 H 6.585325 6.322859 4.956687 4.303590 0.000000 41 H 4.188369 4.778286 4.296548 4.955453 2.475010 42 H 2.492614 7.491409 8.827750 10.691563 8.991411 43 H 3.230503 6.973055 8.524963 10.600843 9.603410 41 42 43 41 H 0.000000 42 H 6.651215 0.000000 43 H 7.229048 1.775601 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258029 0.0643683 0.0619969 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2680639756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2339112535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000075 0.000192 -0.000802 Rot= 1.000000 -0.000015 -0.000002 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3145 2956. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2451 2227. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464397 A.U. after 11 cycles NFock= 11 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 0.000012513 0.000004080 -0.000022639 2 9 -0.000004854 -0.000002417 0.000004335 3 9 0.000000173 -0.000003001 -0.000003770 4 8 0.000036937 -0.000022493 0.000026439 5 1 0.000003189 0.000000950 0.000002802 6 7 0.000016016 -0.000004735 -0.000005510 7 7 -0.000051789 0.000038846 -0.000002185 8 7 0.000064518 -0.000037522 -0.000006455 9 7 -0.000019866 -0.000001163 -0.000008501 10 7 -0.008275993 0.011915328 0.026496299 11 6 0.000017658 -0.000018686 0.000007583 12 6 -0.000026856 0.000014496 0.000010113 13 6 0.000004748 -0.000027376 0.000073502 14 6 -0.000107573 0.000095658 -0.000108685 15 6 0.000019277 0.000037326 0.000012133 16 6 0.000017882 -0.000028593 -0.000020447 17 6 0.000012236 -0.000000331 -0.000015412 18 6 -0.000013490 -0.000009009 -0.000021716 19 6 -0.000004443 0.000003731 0.000008093 20 6 -0.000017431 0.000006071 0.000014082 21 6 0.000018480 -0.000062236 0.000060394 22 6 -0.000003605 0.000000807 -0.000018595 23 6 0.000008163 0.000011932 0.000002814 24 6 0.000002371 -0.000026078 -0.000002494 25 6 -0.000022740 0.000030698 0.000063502 26 6 0.000070959 -0.000002686 -0.000101700 27 6 0.000024600 0.000319116 0.000041227 28 6 0.000226810 -0.000301769 -0.000640095 29 6 -0.000113374 -0.000207577 0.000232828 30 6 -0.000018572 -0.000077275 -0.000091553 31 6 0.008076252 -0.011649704 -0.025942809 32 1 -0.000001194 0.000009011 -0.000005265 33 1 -0.000007819 0.000008124 -0.000005392 34 1 -0.000005885 0.000002792 0.000014515 35 1 0.000004823 0.000002970 0.000011268 36 1 0.000043722 -0.000026516 -0.000015969 37 1 0.000000115 0.000005127 0.000002498 38 1 0.000004026 -0.000009772 -0.000019001 39 1 0.000000876 -0.000002634 0.000013594 40 1 -0.000002921 0.000008470 0.000008246 41 1 0.000009115 -0.000011422 -0.000011578 42 1 -0.000008079 0.000013091 -0.000022121 43 1 0.000011023 0.000004370 -0.000014376 ------------------------------------------------------------------- Cartesian Forces: Max 0.026496299 RMS 0.003722307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208333 RMS 0.001967064 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329884 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53847 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55199 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84822 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59842 0.00000 0.00000 0.00001 0.00001 2.59843 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74555 0.00001 0.00000 0.00001 0.00001 2.74556 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86829 0.00000 0.00000 0.00000 0.00000 2.86829 R19 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98284 -0.00002 0.00000 -0.00004 -0.00004 2.98280 R22 2.77194 0.00000 0.00000 0.00000 0.00000 2.77194 R23 2.78928 -0.00000 0.00000 -0.00000 -0.00000 2.78928 R24 2.77217 -0.00000 0.00000 -0.00001 -0.00001 2.77217 R25 2.99855 0.00002 0.00000 0.00004 0.00004 2.99859 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73218 -0.00000 0.00000 -0.00000 -0.00000 2.73218 R29 2.55883 0.00000 0.00000 0.00000 0.00000 2.55883 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53096 0.00000 0.00000 0.00000 0.00000 2.53097 R32 2.79177 0.00000 0.00000 0.00001 0.00001 2.79178 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64550 -0.00022 0.00000 -0.00037 -0.00037 2.64512 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04832 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55428 A2 1.86642 -0.00000 0.00000 -0.00000 -0.00000 1.86641 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79372 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09506 0.00001 0.00000 0.00001 0.00001 2.09507 A7 2.27737 -0.00000 0.00000 -0.00001 -0.00001 2.27737 A8 1.94936 0.00002 0.00000 0.00003 0.00003 1.94939 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15909 -0.00001 0.00000 -0.00001 -0.00001 2.15908 A11 2.12385 0.00001 0.00000 0.00001 0.00001 2.12387 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21309 -0.00001 0.00000 -0.00001 -0.00001 2.21308 A14 2.14407 0.00001 0.00000 0.00001 0.00001 2.14407 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89075 -0.00001 0.00000 -0.00002 -0.00002 1.89073 A17 1.90545 -0.00001 0.00000 -0.00002 -0.00002 1.90543 A18 1.96288 0.00001 0.00000 0.00001 0.00001 1.96289 A19 1.87501 0.00001 0.00000 0.00001 0.00001 1.87502 A20 1.90523 0.00000 0.00000 0.00001 0.00001 1.90524 A21 1.97576 -0.00001 0.00000 -0.00002 -0.00002 1.97574 A22 2.00319 0.00001 0.00000 0.00002 0.00002 2.00321 A23 2.00851 -0.00000 0.00000 -0.00000 -0.00000 2.00851 A24 2.11347 0.00001 0.00000 0.00001 0.00001 2.11348 A25 2.11417 -0.00001 0.00000 -0.00001 -0.00001 2.11416 A26 2.02348 -0.00001 0.00000 -0.00001 -0.00001 2.02347 A27 2.16533 0.00000 0.00000 0.00000 0.00000 2.16533 A28 1.95418 0.00000 0.00000 0.00000 0.00000 1.95419 A29 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A30 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08359 0.00000 0.00000 0.00000 0.00000 2.08360 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A36 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 A37 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A38 2.05965 0.00001 0.00000 0.00001 0.00001 2.05967 A39 2.16498 -0.00001 0.00000 -0.00002 -0.00002 2.16496 A40 2.11417 -0.00000 0.00000 -0.00000 -0.00000 2.11417 A41 2.05777 -0.00000 0.00000 -0.00001 -0.00001 2.05776 A42 2.10975 0.00000 0.00000 0.00001 0.00001 2.10976 A43 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A44 2.19277 0.00002 0.00000 0.00003 0.00003 2.19281 A45 2.02707 -0.00002 0.00000 -0.00003 -0.00003 2.02704 A46 2.12893 0.00000 0.00000 0.00000 0.00000 2.12893 A47 1.92564 0.00000 0.00000 0.00000 0.00000 1.92565 A48 1.94678 0.00000 0.00000 0.00000 0.00000 1.94678 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19530 0.00001 0.00000 0.00001 0.00001 2.19531 A51 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10205 -0.00000 0.00000 -0.00000 -0.00000 2.10205 A54 2.24934 -0.00001 0.00000 -0.00002 -0.00002 2.24932 A55 1.99703 -0.00003 0.00000 -0.00004 -0.00004 1.99699 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07826 A57 2.20788 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11817 0.00003 0.00000 0.00005 0.00005 2.11822 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07710 -0.00007 0.00000 -0.00012 -0.00012 2.07698 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10280 -0.00001 0.00000 -0.00002 -0.00002 2.10277 A63 2.07282 0.00002 0.00000 0.00004 0.00004 2.07285 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08858 A65 2.09888 -0.00003 0.00000 -0.00005 -0.00005 2.09883 A66 2.09583 -0.00004 0.00000 -0.00007 -0.00007 2.09576 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09714 A68 2.09250 0.00002 0.00000 0.00004 0.00004 2.09253 A69 2.09345 0.00003 0.00000 0.00006 0.00006 2.09351 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09565 -0.00004 0.00000 -0.00007 -0.00007 2.09558 A72 2.09930 -0.00003 0.00000 -0.00005 -0.00005 2.09925 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10778 A74 2.08017 -0.00001 0.00000 -0.00002 -0.00002 2.08015 A75 2.09522 0.00002 0.00000 0.00003 0.00003 2.09525 A76 3.14214 -0.00004 0.00000 -0.00007 -0.00007 3.14208 A77 3.14062 0.00006 0.00000 0.00009 0.00009 3.14071 D1 0.00674 -0.00001 0.00000 -0.00002 -0.00002 0.00672 D2 3.13268 -0.00001 0.00000 -0.00001 -0.00001 3.13266 D3 -0.00767 0.00001 0.00000 0.00001 0.00001 -0.00766 D4 3.12375 0.00000 0.00000 0.00000 0.00000 3.12376 D5 -0.84767 -0.00001 0.00000 -0.00002 -0.00002 -0.84769 D6 1.67872 -0.00000 0.00000 -0.00000 -0.00000 1.67872 D7 2.90035 0.00002 0.00000 0.00003 0.00003 2.90038 D8 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00795 D9 3.13479 -0.00001 0.00000 -0.00002 -0.00002 3.13477 D10 0.00673 0.00001 0.00000 0.00002 0.00002 0.00675 D11 -3.13309 0.00000 0.00000 0.00001 0.00001 -3.13308 D12 -0.00119 0.00002 0.00000 0.00004 0.00004 -0.00116 D13 3.11754 0.00001 0.00000 0.00001 0.00001 3.11756 D14 0.00578 -0.00001 0.00000 -0.00002 -0.00002 0.00576 D15 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D16 -0.00371 -0.00002 0.00000 -0.00004 -0.00004 -0.00375 D17 3.13619 -0.00001 0.00000 -0.00002 -0.00002 3.13617 D18 -3.11929 -0.00001 0.00000 -0.00001 -0.00001 -3.11930 D19 0.02061 0.00000 0.00000 0.00000 0.00000 0.02062 D20 -0.84357 0.00002 0.00000 0.00003 0.00003 -0.84354 D21 -2.99808 0.00001 0.00000 0.00002 0.00002 -2.99806 D22 1.21216 0.00002 0.00000 0.00003 0.00003 1.21219 D23 2.26969 -0.00000 0.00000 -0.00000 -0.00000 2.26969 D24 0.11517 -0.00000 0.00000 -0.00001 -0.00001 0.11517 D25 -1.95777 0.00000 0.00000 0.00001 0.00001 -1.95776 D26 -0.00379 0.00001 0.00000 0.00001 0.00001 -0.00377 D27 -3.13071 0.00001 0.00000 0.00001 0.00001 -3.13069 D28 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17814 0.00002 0.00000 0.00003 0.00003 1.17816 D31 -1.30497 0.00000 0.00000 0.00000 0.00000 -1.30497 D32 -2.61079 -0.00002 0.00000 -0.00003 -0.00003 -2.61082 D33 -2.99310 0.00001 0.00000 0.00001 0.00001 -2.99309 D34 0.80698 -0.00001 0.00000 -0.00001 -0.00001 0.80697 D35 -0.49884 -0.00003 0.00000 -0.00005 -0.00005 -0.49889 D36 -0.89628 0.00002 0.00000 0.00004 0.00004 -0.89624 D37 2.90380 0.00001 0.00000 0.00001 0.00001 2.90381 D38 1.59798 -0.00001 0.00000 -0.00002 -0.00002 1.59796 D39 -0.03261 -0.00000 0.00000 -0.00000 -0.00000 -0.03261 D40 -2.58426 0.00000 0.00000 0.00000 0.00000 -2.58426 D41 2.44096 0.00000 0.00000 0.00001 0.00001 2.44097 D42 -0.11069 0.00001 0.00000 0.00001 0.00001 -0.11068 D43 0.08316 -0.00003 0.00000 -0.00005 -0.00005 0.08311 D44 2.67980 -0.00003 0.00000 -0.00004 -0.00004 2.67975 D45 -2.39986 0.00001 0.00000 0.00001 0.00001 -2.39985 D46 0.19677 0.00001 0.00000 0.00002 0.00002 0.19679 D47 -2.87329 0.00000 0.00000 0.00001 0.00001 -2.87328 D48 0.28410 0.00001 0.00000 0.00001 0.00001 0.28412 D49 -0.25175 0.00000 0.00000 0.00000 0.00000 -0.25175 D50 2.90564 0.00001 0.00000 0.00001 0.00001 2.90565 D51 2.31238 0.00001 0.00000 0.00001 0.00001 2.31240 D52 -0.81341 0.00001 0.00000 0.00002 0.00002 -0.81339 D53 0.01633 -0.00000 0.00000 -0.00000 -0.00000 0.01633 D54 3.06298 -0.00001 0.00000 -0.00001 -0.00001 3.06297 D55 -2.55549 0.00000 0.00000 0.00001 0.00001 -2.55549 D56 0.49115 0.00000 0.00000 0.00000 0.00000 0.49115 D57 1.16953 0.00000 0.00000 0.00000 0.00000 1.16953 D58 -2.06701 -0.00000 0.00000 -0.00000 -0.00000 -2.06701 D59 -0.23704 -0.00002 0.00000 -0.00004 -0.00004 -0.23708 D60 -2.57345 -0.00003 0.00000 -0.00005 -0.00005 -2.57350 D61 2.28089 -0.00002 0.00000 -0.00003 -0.00003 2.28086 D62 -0.05552 -0.00003 0.00000 -0.00004 -0.00004 -0.05556 D63 3.12838 0.00001 0.00000 0.00001 0.00001 3.12838 D64 -0.20715 -0.00000 0.00000 -0.00000 -0.00000 -0.20716 D65 -0.02918 0.00000 0.00000 0.00000 0.00000 -0.02918 D66 2.91847 -0.00001 0.00000 -0.00001 -0.00001 2.91847 D67 -2.85053 -0.00001 0.00000 -0.00001 -0.00001 -2.85054 D68 0.45745 0.00000 0.00000 0.00000 0.00000 0.45746 D69 0.48147 -0.00000 0.00000 -0.00000 -0.00000 0.48147 D70 -2.49373 0.00001 0.00000 0.00002 0.00002 -2.49372 D71 -0.24882 0.00000 0.00000 0.00001 0.00001 -0.24882 D72 2.71537 -0.00001 0.00000 -0.00001 -0.00001 2.71536 D73 2.79737 -0.00001 0.00000 -0.00001 -0.00001 2.79736 D74 -0.24644 -0.00000 0.00000 -0.00000 -0.00000 -0.24645 D75 -0.05611 0.00001 0.00000 0.00002 0.00002 -0.05609 D76 3.06898 0.00001 0.00000 0.00002 0.00002 3.06901 D77 1.28151 0.00000 0.00000 0.00001 0.00001 1.28152 D78 -1.87658 0.00000 0.00000 0.00001 0.00001 -1.87657 D79 -2.67375 0.00001 0.00000 0.00002 0.00002 -2.67373 D80 0.45134 0.00001 0.00000 0.00002 0.00002 0.45136 D81 0.00741 -0.00000 0.00000 -0.00001 -0.00001 0.00740 D82 3.13931 -0.00000 0.00000 -0.00001 -0.00001 3.13931 D83 -3.12292 0.00000 0.00000 0.00000 0.00000 -3.12292 D84 0.00898 0.00000 0.00000 0.00000 0.00000 0.00899 D85 -2.96028 0.00001 0.00000 0.00002 0.00002 -2.96025 D86 0.18200 0.00001 0.00000 0.00002 0.00002 0.18202 D87 0.19141 0.00001 0.00000 0.00002 0.00002 0.19143 D88 -2.94950 0.00001 0.00000 0.00002 0.00002 -2.94948 D89 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02129 -0.00000 0.00000 -0.00001 -0.00001 0.02129 D91 0.00863 0.00000 0.00000 0.00000 0.00000 0.00863 D92 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D93 3.13403 0.00001 0.00000 0.00001 0.00001 3.13404 D94 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D95 -0.00690 0.00000 0.00000 0.00001 0.00001 -0.00689 D96 3.13624 -0.00000 0.00000 -0.00001 -0.00001 3.13624 D97 -0.00448 -0.00001 0.00000 -0.00001 -0.00001 -0.00449 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12533 -0.00000 0.00000 -0.00000 -0.00000 3.12532 D100 -0.01052 0.00000 0.00000 0.00001 0.00001 -0.01051 D101 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00149 D102 -3.14005 0.00000 0.00000 0.00001 0.00001 -3.14004 D103 3.13436 -0.00000 0.00000 -0.00001 -0.00001 3.13435 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D105 0.00320 0.00000 0.00000 0.00001 0.00001 0.00321 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D109 0.00105 -0.00001 0.00000 -0.00001 -0.00001 0.00104 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.13888 -0.00000 0.00000 -0.00001 -0.00001 -3.13888 D112 0.00116 0.00000 0.00000 0.00001 0.00001 0.00117 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044318 0.000006 NO RMS Displacement 0.003299 0.000004 NO Predicted change in Energy=-4.920769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723603 5.242767 7.312616 2 9 0 -1.079870 8.008481 3.876431 3 9 0 3.941298 9.709953 4.071914 4 8 0 3.115948 5.632755 4.851470 5 1 0 3.285511 5.417810 3.912536 6 7 0 5.203813 7.490579 0.929007 7 7 0 4.352320 6.049881 2.435954 8 7 0 4.957325 7.086703 3.063624 9 7 0 2.066552 7.505100 8.474316 10 7 0 -0.537443 9.415994 15.390365 11 6 0 4.523912 6.341220 1.159048 12 6 0 5.454246 7.932726 2.150782 13 6 0 4.961254 7.156077 4.514848 14 6 0 3.563323 6.916849 5.055573 15 6 0 2.448541 8.029681 4.954051 16 6 0 1.092602 7.556008 4.613890 17 6 0 0.153109 8.429716 4.203211 18 6 0 0.393012 9.848698 4.342114 19 6 0 1.682096 10.262845 4.325848 20 6 0 2.690587 9.393564 4.471110 21 6 0 3.117373 7.539124 6.306791 22 6 0 2.336355 6.872651 7.369038 23 6 0 1.064132 5.466742 8.878890 24 6 0 1.344811 6.720871 9.346313 25 6 0 0.942899 7.281951 10.650993 26 6 0 0.400701 6.472138 11.656942 27 6 0 0.017535 7.014155 12.873120 28 6 0 0.178692 8.385627 13.101946 29 6 0 0.725620 9.204532 12.108112 30 6 0 1.103362 8.651256 10.894686 31 6 0 -0.214861 8.951981 14.360865 32 1 0 4.145918 5.701180 0.375210 33 1 0 5.977884 8.838769 2.415939 34 1 0 0.857530 6.504350 4.711793 35 1 0 -0.448605 10.485873 4.609013 36 1 0 3.760963 8.313346 6.711604 37 1 0 0.506045 4.674605 9.356031 38 1 0 0.283541 5.405592 11.500935 39 1 0 -0.400102 6.379768 13.646437 40 1 0 0.851101 10.266257 12.287411 41 1 0 1.527084 9.279471 10.120510 42 1 0 5.360518 8.122099 4.809537 43 1 0 5.604762 6.366253 4.910180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226470 0.000000 3 F 5.947779 5.305219 0.000000 4 O 2.854462 4.919315 4.232312 0.000000 5 H 3.745763 5.076359 4.344876 0.978033 0.000000 6 N 7.610190 6.959900 4.049374 4.816265 4.108248 7 N 5.598520 5.951452 4.030066 2.745420 1.928184 8 N 5.648981 6.161010 2.988378 2.949750 2.510143 9 N 2.566186 5.594095 5.268510 4.210929 5.162603 10 N 9.369001 11.612321 12.175914 11.778306 12.741311 11 C 6.849433 6.447194 4.491392 4.014756 3.157218 12 C 6.913617 6.758571 3.022961 4.248673 3.759254 13 C 4.687286 6.134277 2.785459 2.416399 2.488467 14 C 3.358775 4.913377 2.985277 1.375028 1.905474 15 C 3.722264 3.689362 2.414499 2.490223 2.933793 16 C 3.610037 2.338420 3.612242 2.801656 3.142075 17 C 4.721387 1.343302 4.000828 4.125730 4.355228 18 C 5.639942 2.402632 3.561263 5.044601 5.308846 19 C 5.841548 3.593410 2.339693 4.875443 5.120168 20 C 5.122336 4.060597 1.350458 3.803852 4.058639 21 C 2.868368 4.872760 3.222736 2.398376 3.203233 22 C 1.742173 5.015875 4.636503 2.912603 3.868444 23 C 1.714141 6.006810 7.027798 4.523010 5.440734 24 C 2.542478 6.120181 6.595122 4.952225 5.915252 25 C 3.989051 7.107329 7.626918 6.409092 7.373578 26 C 4.704741 8.067763 8.975073 7.375065 8.331240 27 C 6.080105 9.117751 10.006222 8.709495 9.670576 28 C 6.766140 9.318602 9.871804 9.180203 10.144235 29 C 6.299867 8.511809 8.670439 8.433867 9.384016 30 C 4.983343 7.378046 7.464913 7.048568 7.997959 31 C 8.197177 10.562281 11.122530 10.608494 11.571972 32 H 7.362429 6.700078 5.456900 4.593738 3.651476 33 H 7.416710 7.254951 2.765664 4.939739 4.603438 34 H 3.017607 2.591092 4.493881 2.424796 2.777493 35 H 6.286344 2.659444 4.490187 6.026407 6.333558 36 H 3.733699 5.618257 2.991822 3.325916 4.055239 37 H 2.445567 6.607258 8.067068 5.293459 6.157062 38 H 4.431964 8.171106 9.332581 7.231149 8.160622 39 H 6.776443 9.928132 11.027664 9.501162 10.452651 40 H 7.123573 8.920245 8.795065 9.049425 9.978592 41 H 4.921165 6.884776 6.526811 6.601955 7.519536 42 H 5.270968 6.508624 2.253786 3.352117 3.524690 43 H 4.700778 6.960592 3.827549 2.595315 2.696991 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186427 1.354622 0.000000 9 N 8.171555 6.618476 6.148757 0.000000 10 N 15.678014 14.249817 13.695496 7.633089 0.000000 11 C 1.355069 1.320913 2.090695 7.804255 15.414343 12 C 1.323233 2.200152 1.340137 7.186544 14.607771 13 C 3.609568 2.432339 1.452886 4.917164 12.394344 14 C 4.477602 2.869940 2.437201 3.778117 11.396050 15 C 4.907457 3.726231 3.279774 3.579576 10.943245 16 C 5.521295 4.199713 4.190424 3.981716 11.056628 17 C 6.091962 5.140058 5.116917 4.770589 11.251757 18 C 6.352466 5.808664 5.485991 5.036693 11.095803 19 C 5.623742 5.333935 4.733731 4.996273 11.316671 20 C 4.741745 4.252462 3.527141 4.470053 11.386431 21 C 5.768548 4.327392 3.756094 2.409055 9.969536 22 C 7.076592 5.392252 5.044986 1.301701 8.892075 23 C 9.188771 7.256973 7.183212 2.307256 7.782092 24 C 9.291683 7.566267 7.256463 1.377063 6.880199 25 C 10.616776 8.979366 8.586146 2.459739 5.404369 26 C 11.798123 10.040928 9.746057 3.737805 4.846117 27 C 13.030207 11.342602 10.983305 4.877394 3.523260 28 C 13.199750 11.689237 11.193321 5.074869 2.609860 29 C 12.164054 10.800714 10.207608 4.229732 3.523242 30 C 10.838617 9.427249 8.867151 2.845979 4.846463 31 C 14.557215 13.095222 12.564171 6.476864 1.174410 32 H 2.151228 2.100205 3.131394 8.554146 16.161331 33 H 2.151225 3.228119 2.128562 7.333562 14.529915 34 H 5.845707 4.195181 4.456894 4.076741 11.155964 35 H 7.379977 6.888330 6.570134 5.491046 10.834671 36 H 6.016410 4.873824 4.030346 2.575159 9.747463 37 H 10.050545 8.035713 8.076291 3.350269 7.744858 38 H 11.845754 9.957106 9.790740 4.092369 5.646681 39 H 13.941692 12.180693 11.882664 5.839657 3.504114 40 H 12.476531 11.273312 10.585314 4.862201 3.504188 41 H 10.059930 8.801399 8.147050 2.479792 5.661474 42 H 3.934702 3.308239 2.069497 4.966035 12.182530 43 H 4.156273 2.791146 2.085183 5.149657 12.524452 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480899 2.536736 0.000000 14 C 4.054256 3.611842 1.517835 0.000000 15 C 4.643288 4.111202 2.696259 1.578430 0.000000 16 C 5.018519 5.023222 3.890530 2.589995 1.476024 17 C 5.721248 5.706271 4.983728 3.826859 2.448019 18 C 6.284795 5.838576 5.305552 4.376715 2.812203 19 C 5.786509 4.938571 4.521128 3.907326 2.443173 20 C 4.862884 3.893042 3.188132 2.690238 1.466968 21 C 5.469241 4.784173 2.599555 1.466849 1.586786 22 C 6.605438 6.170510 3.888037 2.619070 2.680199 23 C 8.504749 8.403667 6.089851 4.792340 4.887700 24 C 8.791025 8.374467 6.050712 4.834320 4.714145 25 C 10.188506 9.645172 7.335891 6.189398 5.939799 26 C 11.279353 10.864563 8.501525 7.333351 7.179718 27 C 12.569000 12.056953 9.711911 8.584645 8.345821 28 C 12.872193 12.164069 9.905702 8.851958 8.465642 29 C 11.937654 11.096206 8.932772 7.938788 7.451799 30 C 10.574454 9.792973 7.604026 6.569232 6.122663 31 C 14.267446 13.500510 11.267718 10.247190 9.820005 32 H 1.080247 3.137544 4.462971 4.870633 5.410064 33 H 3.151438 1.079545 2.875832 4.060978 4.421866 34 H 5.107932 5.452415 4.159818 2.758561 2.217350 35 H 7.335281 6.885137 6.353187 5.388220 3.813841 36 H 5.941570 4.879874 2.757844 2.175248 2.211767 37 H 9.279622 9.328218 7.031617 5.733110 5.865769 38 H 11.216540 10.979433 8.587817 7.388069 7.377991 39 H 13.423200 12.993658 10.617566 9.476294 9.294867 40 H 12.358638 11.374777 9.326269 8.418679 7.831491 41 H 9.895560 8.986261 6.908384 5.948264 5.394753 42 H 4.146988 2.667137 1.086025 2.177858 2.917025 43 H 3.903825 3.176597 1.092800 2.119379 3.568004 16 17 18 19 20 16 C 0.000000 17 C 1.347097 0.000000 18 C 2.412409 1.445807 0.000000 19 C 2.785218 2.390231 1.354075 0.000000 20 C 2.439376 2.727558 2.345770 1.339330 0.000000 21 C 2.639299 3.742334 4.076301 3.660984 2.644015 22 C 3.099151 4.148913 4.668587 4.602442 3.857262 23 C 4.749323 5.609916 6.343050 6.641888 6.123219 24 C 4.812161 5.549036 5.977560 6.153406 5.720315 25 C 6.045174 6.596592 6.833193 7.031330 6.760494 26 C 7.159476 7.710482 8.056546 8.352028 8.087923 27 C 8.346511 8.785756 8.997426 9.294117 9.132391 28 C 8.577330 8.898881 8.883758 9.099673 9.045268 29 C 7.682166 7.963389 7.799763 7.911921 7.888005 30 C 6.375585 6.762240 6.698855 6.788356 6.658275 31 C 9.932861 10.177725 10.077151 10.296522 10.317164 32 H 5.543423 6.167741 6.857298 6.518186 5.703340 33 H 5.508398 6.106528 5.993405 4.912183 3.916356 34 H 1.082048 2.112322 3.396631 3.867189 3.430100 35 H 3.310507 2.180485 1.088828 2.160975 3.326663 36 H 3.477660 4.395702 4.394870 3.716728 2.707838 37 H 5.579824 6.385685 7.205788 7.610142 7.134651 38 H 7.260183 7.900577 8.426262 8.776715 8.433043 39 H 9.230309 9.678990 9.961573 10.309569 10.140116 40 H 8.141664 8.319517 7.969438 8.004813 8.077119 41 H 5.786360 6.133866 5.916080 5.879554 5.769097 42 H 4.309738 5.251606 5.279748 4.283402 2.976522 43 H 4.675777 5.871815 6.293843 5.559872 4.224903 21 22 23 24 25 21 C 0.000000 22 C 1.477344 0.000000 23 C 3.889249 2.423795 0.000000 24 C 3.612507 2.217163 1.367518 0.000000 25 C 4.864829 3.588938 2.539691 1.475986 0.000000 26 C 6.094496 4.721577 3.027959 2.508430 1.400611 27 C 7.280196 5.974267 4.409504 3.779689 2.421954 28 C 7.451613 6.309583 5.209424 4.270366 2.794510 29 C 6.492255 5.521862 4.951115 3.765568 2.422132 30 C 5.132431 4.136895 3.769098 2.486391 1.400047 31 C 8.829952 7.727739 6.620783 5.705801 4.229959 32 H 6.294411 7.318504 9.047925 9.453394 10.878874 33 H 5.001033 6.454421 8.791204 8.601217 9.777059 34 H 2.953247 3.063253 4.299304 4.665094 5.990497 35 H 4.927675 5.331896 6.761058 6.311386 6.979035 36 H 1.085127 2.130101 4.480311 3.913497 4.952176 37 H 4.931771 3.482754 1.080095 2.211521 2.943810 38 H 6.289808 4.841371 2.736454 2.738366 2.162839 39 H 8.221140 6.865629 5.070217 4.653186 3.404448 40 H 6.952773 6.157348 5.890564 4.632879 3.404757 41 H 4.483556 3.744102 4.036440 2.679372 2.147736 42 H 2.759226 4.154242 6.486100 6.218655 7.371826 43 H 3.084356 4.121275 6.097303 6.160536 7.451739 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408063 1.399739 0.000000 29 C 2.788387 2.425773 1.399086 0.000000 30 C 2.413157 2.788068 2.407815 1.386076 0.000000 31 C 3.720180 2.454092 1.435450 2.454217 3.720557 32 H 11.912117 13.227441 13.598344 12.713493 11.341052 33 H 11.049980 12.174055 12.166623 11.029881 9.781885 34 H 6.960232 8.220265 8.625236 7.874892 6.549641 35 H 8.155042 8.975833 8.771228 7.697865 6.729347 36 H 6.256020 7.325669 7.326279 6.255383 4.967413 37 H 2.921714 4.252299 5.283060 5.304941 4.305577 38 H 1.084243 2.130991 3.384500 3.872472 3.402055 39 H 2.146603 1.083922 2.157532 3.407783 3.871976 40 H 3.872427 3.407940 2.156935 1.084045 2.147452 41 H 3.392710 3.871338 3.392061 2.144416 1.083301 42 H 8.614472 9.736343 9.781861 8.713388 7.445295 43 H 8.521283 9.749118 10.031208 9.147244 7.829313 31 32 33 34 35 31 C 0.000000 32 H 15.006087 0.000000 33 H 13.455265 4.167150 0.000000 34 H 10.012268 5.501320 6.077704 0.000000 35 H 9.874517 7.869436 6.987295 4.191549 0.000000 36 H 8.644433 6.864510 4.862463 3.962529 5.182782 37 H 6.622991 9.744623 9.769655 5.004044 7.564151 38 H 4.583065 11.780793 11.258303 6.901390 8.593246 39 H 2.676005 14.044652 13.147223 9.023582 9.926605 40 H 2.676342 13.175594 11.214614 8.458249 7.790717 41 H 4.595892 10.706696 8.908662 6.115866 5.977906 42 H 11.090600 5.196091 2.573726 4.785767 6.274834 43 H 11.396027 4.810042 3.531826 4.753381 7.328385 36 37 38 39 40 36 H 0.000000 37 H 5.552289 0.000000 38 H 6.594330 2.276942 0.000000 39 H 8.315353 4.704920 2.453480 0.000000 40 H 6.585649 6.322865 4.956484 4.303168 0.000000 41 H 4.188586 4.778256 4.296383 4.955248 2.475108 42 H 2.492591 7.491443 8.827792 10.691644 8.991710 43 H 3.230463 6.973103 8.525040 10.600979 9.603690 41 42 43 41 H 0.000000 42 H 6.651403 0.000000 43 H 7.229235 1.775607 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257213 0.0643110 0.0619442 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3951103702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3609679149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000099 -0.000172 0.000784 Rot= 1.000000 0.000014 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2846 1260. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452131 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013419 -0.000002357 0.000022630 2 9 0.000002329 -0.000000081 0.000005956 3 9 -0.000004704 -0.000004439 -0.000002852 4 8 0.000030377 -0.000019925 0.000034748 5 1 0.000002838 -0.000001174 -0.000001166 6 7 0.000014904 -0.000003962 -0.000002540 7 7 -0.000049763 0.000034293 0.000000014 8 7 0.000057575 -0.000034485 -0.000003593 9 7 -0.000019225 0.000017278 -0.000009109 10 7 0.009165805 -0.013184546 -0.029188546 11 6 0.000015903 -0.000016622 0.000006531 12 6 -0.000022655 0.000014537 0.000007092 13 6 0.000009666 -0.000024954 0.000067859 14 6 -0.000102066 0.000086085 -0.000115140 15 6 0.000022193 0.000026027 0.000025419 16 6 0.000010275 -0.000027876 -0.000019050 17 6 0.000007053 -0.000006418 -0.000017356 18 6 -0.000010054 -0.000001242 -0.000020005 19 6 -0.000003972 -0.000008140 0.000006771 20 6 -0.000012897 0.000021971 0.000011986 21 6 0.000016037 -0.000050301 0.000058464 22 6 -0.000008836 0.000038853 0.000025327 23 6 0.000002952 -0.000024061 -0.000010175 24 6 0.000016667 0.000019663 0.000013981 25 6 0.000014522 -0.000033151 -0.000077277 26 6 -0.000029024 -0.000007830 0.000140159 27 6 -0.000058296 -0.000359165 -0.000060720 28 6 -0.000208568 0.000312115 0.000733120 29 6 0.000157335 0.000212278 -0.000255170 30 6 -0.000046715 0.000105360 0.000081873 31 6 -0.008990184 0.012911204 0.028552907 32 1 -0.000001437 0.000007885 -0.000004085 33 1 -0.000007558 0.000007674 -0.000004510 34 1 -0.000006535 0.000002386 0.000012011 35 1 0.000004545 0.000001067 0.000011616 36 1 0.000040448 -0.000026528 -0.000013041 37 1 -0.000001239 -0.000001894 0.000001329 38 1 -0.000005000 0.000009671 0.000012549 39 1 0.000009766 0.000003663 -0.000006390 40 1 -0.000003179 -0.000011742 -0.000002698 41 1 0.000002377 0.000002149 0.000013233 42 1 -0.000008300 0.000011945 -0.000020096 43 1 0.000010059 0.000004790 -0.000012058 ------------------------------------------------------------------- Cartesian Forces: Max 0.029188546 RMS 0.004104897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313474 RMS 0.002169254 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 -- RFO/linear search 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 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329626 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29225 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53847 R4 2.55200 -0.00000 0.00000 -0.00001 -0.00001 2.55199 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84822 R6 2.59843 0.00001 0.00000 0.00001 0.00001 2.59844 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74556 0.00000 0.00000 0.00000 0.00000 2.74556 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86829 -0.00000 0.00000 -0.00000 -0.00000 2.86829 R19 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98280 -0.00002 0.00000 -0.00003 -0.00003 2.98277 R22 2.77194 -0.00000 0.00000 -0.00001 -0.00001 2.77194 R23 2.78928 0.00000 0.00000 0.00001 0.00001 2.78929 R24 2.77217 0.00000 0.00000 0.00000 0.00000 2.77217 R25 2.99859 0.00001 0.00000 0.00002 0.00002 2.99861 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73218 0.00000 0.00000 0.00000 0.00000 2.73218 R29 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55883 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53097 -0.00001 0.00000 -0.00001 -0.00001 2.53096 R32 2.79178 -0.00001 0.00000 -0.00002 -0.00002 2.79176 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58423 0.00001 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64512 0.00025 0.00000 0.00037 0.00037 2.64550 R42 2.04832 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55428 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86641 0.00000 0.00000 0.00000 0.00000 1.86642 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79372 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A7 2.27737 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.94939 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15908 -0.00001 0.00000 -0.00001 -0.00001 2.15907 A11 2.12387 0.00001 0.00000 0.00001 0.00001 2.12387 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21308 -0.00000 0.00000 -0.00001 -0.00001 2.21307 A14 2.14407 0.00001 0.00000 0.00001 0.00001 2.14408 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89073 -0.00001 0.00000 -0.00001 -0.00001 1.89072 A17 1.90543 -0.00001 0.00000 -0.00001 -0.00001 1.90542 A18 1.96289 0.00001 0.00000 0.00001 0.00001 1.96291 A19 1.87502 0.00001 0.00000 0.00001 0.00001 1.87503 A20 1.90524 0.00000 0.00000 0.00000 0.00000 1.90524 A21 1.97574 -0.00001 0.00000 -0.00002 -0.00002 1.97572 A22 2.00321 0.00001 0.00000 0.00001 0.00001 2.00322 A23 2.00851 -0.00000 0.00000 -0.00001 -0.00001 2.00850 A24 2.11348 0.00001 0.00000 0.00002 0.00002 2.11350 A25 2.11416 -0.00000 0.00000 -0.00001 -0.00001 2.11415 A26 2.02347 -0.00001 0.00000 -0.00002 -0.00002 2.02345 A27 2.16533 0.00001 0.00000 0.00001 0.00001 2.16535 A28 1.95419 0.00000 0.00000 0.00000 0.00000 1.95419 A29 2.07655 -0.00000 0.00000 -0.00001 -0.00001 2.07654 A30 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08360 0.00000 0.00000 0.00001 0.00001 2.08360 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A36 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 A37 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A38 2.05967 0.00001 0.00000 0.00001 0.00001 2.05967 A39 2.16496 -0.00001 0.00000 -0.00001 -0.00001 2.16495 A40 2.11417 0.00000 0.00000 0.00001 0.00001 2.11418 A41 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05776 A42 2.10976 0.00001 0.00000 0.00001 0.00001 2.10977 A43 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A44 2.19281 0.00000 0.00000 0.00000 0.00000 2.19281 A45 2.02704 -0.00001 0.00000 -0.00001 -0.00001 2.02703 A46 2.12893 -0.00001 0.00000 -0.00001 -0.00001 2.12892 A47 1.92565 0.00001 0.00000 0.00001 0.00001 1.92566 A48 1.94678 0.00001 0.00000 0.00001 0.00001 1.94679 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19531 -0.00001 0.00000 -0.00002 -0.00002 2.19529 A51 2.09545 0.00001 0.00000 0.00001 0.00001 2.09546 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10205 0.00001 0.00000 0.00001 0.00001 2.10206 A54 2.24932 0.00001 0.00000 0.00001 0.00001 2.24933 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99703 A56 2.07826 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20788 A58 2.11822 -0.00003 0.00000 -0.00005 -0.00005 2.11817 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07698 0.00008 0.00000 0.00012 0.00012 2.07710 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10277 0.00001 0.00000 0.00001 0.00001 2.10279 A63 2.07285 -0.00002 0.00000 -0.00003 -0.00003 2.07283 A64 2.08858 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09883 0.00004 0.00000 0.00006 0.00006 2.09889 A66 2.09576 0.00004 0.00000 0.00006 0.00006 2.09582 A67 2.09714 0.00006 0.00000 0.00010 0.00010 2.09724 A68 2.09253 -0.00004 0.00000 -0.00006 -0.00006 2.09247 A69 2.09351 -0.00002 0.00000 -0.00003 -0.00003 2.09347 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09558 0.00004 0.00000 0.00006 0.00006 2.09564 A72 2.09925 0.00004 0.00000 0.00006 0.00006 2.09931 A73 2.10778 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08015 0.00001 0.00000 0.00001 0.00001 2.08016 A75 2.09525 -0.00001 0.00000 -0.00002 -0.00002 2.09523 A76 3.14208 -0.00004 0.00000 -0.00006 -0.00006 3.14202 A77 3.14071 0.00004 0.00000 0.00006 0.00006 3.14078 D1 0.00672 -0.00001 0.00000 -0.00001 -0.00001 0.00671 D2 3.13266 -0.00001 0.00000 -0.00001 -0.00001 3.13265 D3 -0.00766 0.00001 0.00000 0.00001 0.00001 -0.00765 D4 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D5 -0.84769 -0.00002 0.00000 -0.00002 -0.00002 -0.84772 D6 1.67872 0.00000 0.00000 0.00000 0.00000 1.67872 D7 2.90038 0.00002 0.00000 0.00002 0.00002 2.90041 D8 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00795 D9 3.13477 -0.00001 0.00000 -0.00002 -0.00002 3.13475 D10 0.00675 0.00001 0.00000 0.00002 0.00002 0.00677 D11 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D12 -0.00116 0.00002 0.00000 0.00003 0.00003 -0.00113 D13 3.11756 0.00001 0.00000 0.00001 0.00001 3.11757 D14 0.00576 -0.00001 0.00000 -0.00002 -0.00002 0.00574 D15 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D16 -0.00375 -0.00002 0.00000 -0.00003 -0.00003 -0.00378 D17 3.13617 -0.00001 0.00000 -0.00002 -0.00002 3.13615 D18 -3.11930 -0.00001 0.00000 -0.00001 -0.00001 -3.11931 D19 0.02062 0.00000 0.00000 0.00000 0.00000 0.02062 D20 -0.84354 0.00002 0.00000 0.00002 0.00002 -0.84352 D21 -2.99806 0.00001 0.00000 0.00002 0.00002 -2.99804 D22 1.21219 0.00002 0.00000 0.00003 0.00003 1.21222 D23 2.26969 0.00000 0.00000 0.00000 0.00000 2.26969 D24 0.11517 -0.00000 0.00000 -0.00000 -0.00000 0.11516 D25 -1.95776 0.00000 0.00000 0.00000 0.00000 -1.95776 D26 -0.00377 0.00001 0.00000 0.00001 0.00001 -0.00376 D27 -3.13069 0.00001 0.00000 0.00001 0.00001 -3.13068 D28 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17816 0.00001 0.00000 0.00002 0.00002 1.17819 D31 -1.30497 -0.00000 0.00000 -0.00000 -0.00000 -1.30497 D32 -2.61082 -0.00002 0.00000 -0.00003 -0.00003 -2.61085 D33 -2.99309 0.00001 0.00000 0.00001 0.00001 -2.99308 D34 0.80697 -0.00001 0.00000 -0.00002 -0.00002 0.80695 D35 -0.49889 -0.00003 0.00000 -0.00004 -0.00004 -0.49893 D36 -0.89624 0.00002 0.00000 0.00003 0.00003 -0.89621 D37 2.90381 0.00000 0.00000 0.00001 0.00001 2.90382 D38 1.59796 -0.00001 0.00000 -0.00002 -0.00002 1.59794 D39 -0.03261 -0.00001 0.00000 -0.00001 -0.00001 -0.03262 D40 -2.58426 -0.00000 0.00000 -0.00001 -0.00001 -2.58426 D41 2.44097 0.00000 0.00000 0.00000 0.00000 2.44097 D42 -0.11068 0.00001 0.00000 0.00001 0.00001 -0.11067 D43 0.08311 -0.00003 0.00000 -0.00004 -0.00004 0.08307 D44 2.67975 -0.00002 0.00000 -0.00004 -0.00004 2.67972 D45 -2.39985 0.00001 0.00000 0.00001 0.00001 -2.39984 D46 0.19679 0.00001 0.00000 0.00002 0.00002 0.19681 D47 -2.87328 0.00000 0.00000 0.00000 0.00000 -2.87327 D48 0.28412 0.00001 0.00000 0.00001 0.00001 0.28413 D49 -0.25175 0.00000 0.00000 0.00000 0.00000 -0.25174 D50 2.90565 0.00001 0.00000 0.00001 0.00001 2.90566 D51 2.31240 0.00001 0.00000 0.00001 0.00001 2.31241 D52 -0.81339 0.00001 0.00000 0.00002 0.00002 -0.81338 D53 0.01633 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D54 3.06297 -0.00001 0.00000 -0.00001 -0.00001 3.06295 D55 -2.55549 0.00000 0.00000 0.00001 0.00001 -2.55548 D56 0.49115 0.00000 0.00000 0.00000 0.00000 0.49115 D57 1.16953 0.00000 0.00000 0.00000 0.00000 1.16954 D58 -2.06701 -0.00000 0.00000 -0.00000 -0.00000 -2.06701 D59 -0.23708 -0.00001 0.00000 -0.00002 -0.00002 -0.23710 D60 -2.57350 -0.00003 0.00000 -0.00004 -0.00004 -2.57354 D61 2.28086 -0.00001 0.00000 -0.00001 -0.00001 2.28085 D62 -0.05556 -0.00002 0.00000 -0.00004 -0.00004 -0.05560 D63 3.12838 0.00001 0.00000 0.00001 0.00001 3.12839 D64 -0.20716 -0.00000 0.00000 -0.00000 -0.00000 -0.20716 D65 -0.02918 0.00000 0.00000 0.00000 0.00000 -0.02918 D66 2.91847 -0.00001 0.00000 -0.00001 -0.00001 2.91846 D67 -2.85054 -0.00001 0.00000 -0.00001 -0.00001 -2.85055 D68 0.45746 0.00000 0.00000 0.00000 0.00000 0.45746 D69 0.48147 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49372 0.00001 0.00000 0.00002 0.00002 -2.49370 D71 -0.24882 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71536 -0.00001 0.00000 -0.00001 -0.00001 2.71535 D73 2.79736 -0.00001 0.00000 -0.00001 -0.00001 2.79735 D74 -0.24645 -0.00000 0.00000 -0.00000 -0.00000 -0.24645 D75 -0.05609 0.00002 0.00000 0.00002 0.00002 -0.05606 D76 3.06901 0.00002 0.00000 0.00003 0.00003 3.06903 D77 1.28152 0.00000 0.00000 0.00000 0.00000 1.28152 D78 -1.87657 0.00000 0.00000 0.00000 0.00000 -1.87657 D79 -2.67373 0.00002 0.00000 0.00002 0.00002 -2.67371 D80 0.45136 0.00002 0.00000 0.00002 0.00002 0.45139 D81 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00740 D82 3.13931 -0.00001 0.00000 -0.00001 -0.00001 3.13930 D83 -3.12292 0.00000 0.00000 0.00000 0.00000 -3.12291 D84 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D85 -2.96025 0.00001 0.00000 0.00001 0.00001 -2.96024 D86 0.18202 0.00001 0.00000 0.00001 0.00001 0.18203 D87 0.19143 0.00001 0.00000 0.00002 0.00002 0.19145 D88 -2.94948 0.00001 0.00000 0.00001 0.00001 -2.94946 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02129 -0.00000 0.00000 -0.00000 -0.00000 0.02129 D91 0.00863 0.00000 0.00000 0.00001 0.00001 0.00863 D92 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D93 3.13404 0.00000 0.00000 0.00001 0.00001 3.13404 D94 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D95 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00689 D96 3.13624 -0.00000 0.00000 -0.00001 -0.00001 3.13623 D97 -0.00449 -0.00001 0.00000 -0.00001 -0.00001 -0.00450 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12532 -0.00000 0.00000 -0.00000 -0.00000 3.12532 D100 -0.01051 0.00000 0.00000 0.00001 0.00001 -0.01050 D101 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D102 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D103 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D104 -0.00420 -0.00000 0.00000 -0.00001 -0.00001 -0.00420 D105 0.00321 0.00000 0.00000 0.00001 0.00001 0.00321 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14143 D108 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D109 0.00104 -0.00001 0.00000 -0.00001 -0.00001 0.00103 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00117 0.00000 0.00000 0.00001 0.00001 0.00117 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044071 0.000006 NO RMS Displacement 0.003296 0.000004 NO Predicted change in Energy=-3.237124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723405 5.243100 7.313353 2 9 0 -1.080058 8.008562 3.877036 3 9 0 3.941101 9.710064 4.072374 4 8 0 3.115735 5.632911 4.852226 5 1 0 3.285289 5.417891 3.913307 6 7 0 5.203618 7.490402 0.929623 7 7 0 4.352055 6.049860 2.436679 8 7 0 4.957116 7.086696 3.064270 9 7 0 2.066375 7.505506 8.474918 10 7 0 -0.530118 9.405983 15.367044 11 6 0 4.523670 6.341087 1.159752 12 6 0 5.454059 7.932639 2.151365 13 6 0 4.961054 7.156177 4.515489 14 6 0 3.563115 6.917026 5.056225 15 6 0 2.448355 8.029853 4.954637 16 6 0 1.092415 7.556147 4.614513 17 6 0 0.152920 8.429823 4.203773 18 6 0 0.392819 9.848816 4.342578 19 6 0 1.681900 10.262966 4.326283 20 6 0 2.690395 9.393705 4.471601 21 6 0 3.117196 7.539379 6.307413 22 6 0 2.336172 6.872994 7.369698 23 6 0 1.063950 5.467140 8.879595 24 6 0 1.344642 6.721304 9.346929 25 6 0 0.942741 7.282439 10.651532 26 6 0 0.400534 6.472580 11.657550 27 6 0 0.017368 7.014552 12.873628 28 6 0 0.178568 8.386243 13.102330 29 6 0 0.725561 9.205251 12.108334 30 6 0 1.103237 8.651847 10.895064 31 6 0 -0.214833 8.952442 14.360720 32 1 0 4.145649 5.701012 0.375956 33 1 0 5.977727 8.838686 2.416445 34 1 0 0.857341 6.504497 4.712494 35 1 0 -0.448792 10.486012 4.609446 36 1 0 3.760819 8.313604 6.712165 37 1 0 0.505859 4.675033 9.356786 38 1 0 0.283399 5.406037 11.501574 39 1 0 -0.400255 6.380212 13.646978 40 1 0 0.851042 10.266982 12.287545 41 1 0 1.526956 9.279964 10.120814 42 1 0 5.360352 8.122211 4.810092 43 1 0 5.604546 6.366363 4.910865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226420 0.000000 3 F 5.947763 5.305214 0.000000 4 O 2.854414 4.919287 4.232324 0.000000 5 H 3.745710 5.076331 4.344898 0.978034 0.000000 6 N 7.610141 6.959907 4.049410 4.816258 4.108243 7 N 5.598447 5.951386 4.030071 2.745396 1.928161 8 N 5.648933 6.160997 2.988414 2.949739 2.510136 9 N 2.566193 5.594071 5.268498 4.210898 5.162575 10 N 9.341837 11.587731 12.151290 11.751158 12.714177 11 C 6.849370 6.447160 4.491410 4.014743 3.157206 12 C 6.913575 6.758578 3.023004 4.248665 3.759250 13 C 4.687246 6.134266 2.785497 2.416389 2.488464 14 C 3.358748 4.913348 2.985280 1.375033 1.905480 15 C 3.722242 3.689360 2.414495 2.490223 2.933798 16 C 3.609996 2.338415 3.612242 2.801636 3.142057 17 C 4.721347 1.343299 4.000825 4.125709 4.355208 18 C 5.639911 2.402630 3.561259 5.044588 5.308837 19 C 5.841521 3.593406 2.339693 4.875439 5.120171 20 C 5.122319 4.060596 1.350456 3.803861 4.058656 21 C 2.868356 4.872761 3.222747 2.398372 3.203234 22 C 1.742186 5.015858 4.636498 2.912591 3.868435 23 C 1.714115 6.006763 7.027787 4.522942 5.440661 24 C 2.542436 6.120126 6.595091 4.952143 5.915170 25 C 3.988958 7.107234 7.626851 6.408962 7.373449 26 C 4.704642 8.067701 8.975066 7.374944 8.331115 27 C 6.079907 9.117625 10.006175 8.709288 9.670366 28 C 6.765953 9.318414 9.871640 9.179978 10.144011 29 C 6.299697 8.511557 8.670132 8.433602 9.383750 30 C 4.983254 7.377893 7.464743 7.048404 7.997796 31 C 8.196425 10.561589 11.121864 10.607706 11.571186 32 H 7.362365 6.700026 5.456908 4.593730 3.651470 33 H 7.416684 7.254981 2.765726 4.939739 4.603440 34 H 3.017558 2.591084 4.493884 2.424774 2.777470 35 H 6.286309 2.659452 4.490178 6.026390 6.333547 36 H 3.733696 5.618282 2.991838 3.325901 4.055230 37 H 2.445555 6.607209 8.067059 5.293396 6.156990 38 H 4.431858 8.171031 9.332548 7.231005 8.160470 39 H 6.776265 9.928013 11.027617 9.500963 10.452447 40 H 7.123412 8.919993 8.794752 9.049166 9.978332 41 H 4.921047 6.884603 6.526616 6.601760 7.519341 42 H 5.270956 6.508639 2.253836 3.352118 3.524693 43 H 4.700736 6.960571 3.827591 2.595298 2.696975 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186426 1.354621 0.000000 9 N 8.171536 6.618427 6.148732 0.000000 10 N 15.651974 14.222993 13.669202 7.606247 0.000000 11 C 1.355070 1.320912 2.090693 7.804219 15.387707 12 C 1.323233 2.200153 1.340137 7.186527 14.582020 13 C 3.609567 2.432338 1.452887 4.917141 12.368138 14 C 4.477594 2.869918 2.437194 3.778095 11.369364 15 C 4.907465 3.726199 3.279774 3.579557 10.917108 16 C 5.521297 4.199657 4.190412 3.981695 11.030478 17 C 6.091972 5.139999 5.116909 4.770572 11.226667 18 C 6.352492 5.808621 5.485999 5.036679 11.071891 19 C 5.623780 5.333910 4.733752 4.996257 11.292734 20 C 4.741777 4.252449 3.527165 4.470040 11.361450 21 C 5.768551 4.327369 3.756089 2.409036 9.943039 22 C 7.076581 5.392218 5.044971 1.301681 8.865055 23 C 9.188716 7.256884 7.183155 2.307283 7.755161 24 C 9.291622 7.566170 7.256396 1.377052 6.853030 25 C 10.616677 8.979225 8.586039 2.459666 5.377249 26 C 11.798050 10.040801 9.745976 3.737794 4.819887 27 C 13.030075 11.342401 10.983161 4.877306 3.497972 28 C 13.199562 11.689003 11.193122 5.074687 2.582835 29 C 12.163769 10.800410 10.207322 4.229495 3.498030 30 C 10.838453 9.427058 8.866984 2.845845 4.820288 31 C 14.556494 13.094434 12.563433 6.476125 1.147951 32 H 2.151224 2.100209 3.131395 8.554109 16.134508 33 H 2.151221 3.228122 2.128566 7.333563 14.504892 34 H 5.845703 4.195123 4.456877 4.076716 11.129380 35 H 7.380007 6.888287 6.570141 5.491026 10.811984 36 H 6.016404 4.873795 4.030331 2.575163 9.721747 37 H 10.050488 8.035624 8.076235 3.350295 7.718701 38 H 11.845644 9.956947 9.790625 4.092361 5.621676 39 H 13.941557 12.180492 11.882519 5.839585 3.482927 40 H 12.476245 11.273011 10.585030 4.861986 3.483136 41 H 10.059740 8.801176 8.146854 2.479647 5.636520 42 H 3.934690 3.308231 2.069489 4.966041 12.157094 43 H 4.156260 2.791147 2.085176 5.149638 12.498202 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480898 2.536736 0.000000 14 C 4.054242 3.611835 1.517835 0.000000 15 C 4.643277 4.111209 2.696260 1.578414 0.000000 16 C 5.018492 5.023224 3.890521 2.589970 1.476028 17 C 5.721219 5.706282 4.983723 3.826834 2.448019 18 C 6.284782 5.838604 5.305561 4.376695 2.812201 19 C 5.786512 4.938611 4.521149 3.907313 2.443169 20 C 4.862892 3.893077 3.188158 2.690235 1.466970 21 C 5.469231 4.784174 2.599547 1.466846 1.586794 22 C 6.605415 6.170500 3.888021 2.619062 2.680192 23 C 8.504672 8.403620 6.089803 4.792302 4.887676 24 C 8.790942 8.374412 6.050650 4.834260 4.714097 25 C 10.188380 9.645081 7.335789 6.189293 5.939706 26 C 11.279243 10.864504 8.501452 7.333276 7.179673 27 C 12.568819 12.056841 9.711775 8.584499 8.345714 28 C 12.871975 12.163889 9.905507 8.851754 8.465450 29 C 11.937359 11.095921 8.932491 7.938509 7.451507 30 C 10.574274 9.792813 7.603864 6.569066 6.122490 31 C 14.266680 13.499803 11.266985 10.246435 9.819274 32 H 1.080246 3.137543 4.462973 4.870622 5.410049 33 H 3.151438 1.079545 2.875838 4.060981 4.421888 34 H 5.107901 5.452411 4.159803 2.758540 2.217357 35 H 7.335270 6.885167 6.353193 5.388197 3.813835 36 H 5.941554 4.879866 2.757822 2.175236 2.211782 37 H 9.279543 9.328171 7.031571 5.733077 5.865750 38 H 11.216395 10.979337 8.587714 7.387973 7.377928 39 H 13.423018 12.993542 10.617431 9.476155 9.294767 40 H 12.358343 11.374492 9.325994 8.418404 7.831200 41 H 9.895349 8.986075 6.908196 5.948065 5.394547 42 H 4.146978 2.667124 1.086025 2.177869 2.917044 43 H 3.903817 3.176587 1.092799 2.119387 3.568004 16 17 18 19 20 16 C 0.000000 17 C 1.347096 0.000000 18 C 2.412409 1.445808 0.000000 19 C 2.785218 2.390231 1.354074 0.000000 20 C 2.439383 2.727560 2.345769 1.339326 0.000000 21 C 2.639305 3.742342 4.076311 3.660994 2.644030 22 C 3.099141 4.148902 4.668576 4.602429 3.857257 23 C 4.749283 5.609882 6.343031 6.641872 6.123207 24 C 4.812104 5.548990 5.977528 6.153373 5.720280 25 C 6.045074 6.596507 6.833126 7.031263 6.760421 26 C 7.159413 7.710441 8.056541 8.352029 8.087911 27 C 8.346379 8.785656 8.997380 9.294082 9.132333 28 C 8.577133 8.898700 8.883596 9.099510 9.045095 29 C 7.681893 7.963120 7.799479 7.911615 7.887698 30 C 6.375421 6.762083 6.698694 6.788183 6.658100 31 C 9.932125 10.177030 10.076503 10.295872 10.316480 32 H 5.543386 6.167697 6.857266 6.518173 5.703337 33 H 5.508419 6.106561 5.993459 4.912248 3.916409 34 H 1.082048 2.112318 3.396630 3.867188 3.430108 35 H 3.310507 2.180491 1.088828 2.160967 3.326655 36 H 3.477682 4.395733 4.394911 3.716765 2.707869 37 H 5.579787 6.385652 7.205768 7.610126 7.134641 38 H 7.260103 7.900519 8.426238 8.776694 8.433010 39 H 9.230185 9.678896 9.961529 10.309534 10.140060 40 H 8.141395 8.319248 7.969149 8.004500 8.076808 41 H 5.786167 6.133685 5.915901 5.879361 5.768894 42 H 4.309753 5.251628 5.279784 4.283446 2.976565 43 H 4.675761 5.871803 6.293848 5.559892 4.224929 21 22 23 24 25 21 C 0.000000 22 C 1.477335 0.000000 23 C 3.889231 2.423791 0.000000 24 C 3.612458 2.217111 1.367522 0.000000 25 C 4.864735 3.588834 2.539638 1.475936 0.000000 26 C 6.094446 4.721514 3.027881 2.508420 1.400690 27 C 7.280079 5.974122 4.409321 3.779584 2.421939 28 C 7.451416 6.309377 5.209275 4.270221 2.794414 29 C 6.491975 5.521609 4.951034 3.765450 2.422116 30 C 5.132266 4.136744 3.769087 2.486362 1.400123 31 C 8.829209 7.726974 6.620072 5.705089 4.229298 32 H 6.294402 7.318482 9.047842 9.453306 10.878741 33 H 5.001047 6.454424 8.791180 8.601185 9.776995 34 H 2.953251 3.063244 4.299247 4.665024 5.990380 35 H 4.927678 5.331877 6.761039 6.311353 6.978972 36 H 1.085127 2.130101 4.480315 3.913479 4.952119 37 H 4.931757 3.482757 1.080097 2.211533 2.943773 38 H 6.289743 4.841305 2.736378 2.738368 2.162912 39 H 8.221031 6.865501 5.070063 4.653110 3.404460 40 H 6.952500 6.157109 5.890496 4.632785 3.404768 41 H 4.483361 3.743925 4.036413 2.679343 2.147807 42 H 2.759241 4.154250 6.486088 6.218630 7.371765 43 H 3.084351 4.121262 6.097248 6.160473 7.451636 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408062 1.399938 0.000000 29 C 2.788609 2.426186 1.399287 0.000000 30 C 2.413376 2.788291 2.407817 1.385973 0.000000 31 C 3.719613 2.453728 1.434884 2.453874 3.720006 32 H 11.911993 13.227241 13.598117 12.713198 11.340870 33 H 11.049957 12.173989 12.166473 11.029611 9.781744 34 H 6.960136 8.220086 8.625024 7.874636 6.549484 35 H 8.155045 8.975804 8.771071 7.697582 6.729186 36 H 6.256015 7.325612 7.326118 6.255116 4.967272 37 H 2.921606 4.252076 5.282925 5.304919 4.305602 38 H 1.084234 2.130874 3.384529 3.872686 3.402246 39 H 2.146537 1.083913 2.157739 3.408187 3.872190 40 H 3.872640 3.408344 2.157146 1.084036 2.147386 41 H 3.392903 3.871554 3.392097 2.144307 1.083296 42 H 8.614451 9.736272 9.781708 8.713128 7.445161 43 H 8.521196 9.748964 10.031014 9.146985 7.829166 31 32 33 34 35 31 C 0.000000 32 H 15.005307 0.000000 33 H 13.454607 4.167147 0.000000 34 H 10.011506 5.501284 6.077716 0.000000 35 H 9.873901 7.869406 6.987351 4.191547 0.000000 36 H 8.643745 6.864494 4.862468 3.962542 5.182818 37 H 6.622310 9.744537 9.769630 5.003991 7.564131 38 H 4.582569 11.780635 11.258242 6.901277 8.593235 39 H 2.675851 14.044450 13.147152 9.023414 9.926578 40 H 2.676222 13.175298 11.214345 8.457998 7.790427 41 H 4.595422 10.706480 8.908501 6.115679 5.977735 42 H 11.089927 5.196083 2.573719 4.785774 6.274867 43 H 11.395294 4.810039 3.531823 4.753355 7.328387 36 37 38 39 40 36 H 0.000000 37 H 5.552296 0.000000 38 H 6.594304 2.276834 0.000000 39 H 8.315298 4.704724 2.453397 0.000000 40 H 6.585389 6.322847 4.956688 4.303579 0.000000 41 H 4.188423 4.778260 4.296538 4.955455 2.475033 42 H 2.492592 7.491433 8.827740 10.691572 8.991453 43 H 3.230442 6.973049 8.524921 10.600825 9.603439 41 42 43 41 H 0.000000 42 H 6.651247 0.000000 43 H 7.229065 1.775609 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258038 0.0643678 0.0619967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2655779064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2314252295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000077 0.000191 -0.000801 Rot= 1.000000 -0.000015 -0.000002 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2637 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 3402 2649. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464403 A.U. after 11 cycles NFock= 11 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 0.000014788 0.000002847 -0.000021606 2 9 -0.000004680 -0.000002323 0.000003372 3 9 0.000000215 -0.000002153 -0.000003621 4 8 0.000033094 -0.000020150 0.000025315 5 1 0.000002163 0.000001749 0.000002322 6 7 0.000012967 -0.000003979 -0.000003973 7 7 -0.000044788 0.000033152 -0.000001945 8 7 0.000055797 -0.000032180 -0.000005103 9 7 -0.000017872 -0.000002008 -0.000007580 10 7 -0.008277634 0.011916109 0.026495399 11 6 0.000015393 -0.000013686 0.000004790 12 6 -0.000020605 0.000011630 0.000006958 13 6 0.000006651 -0.000022100 0.000064021 14 6 -0.000094791 0.000078798 -0.000104540 15 6 0.000017126 0.000034220 0.000016739 16 6 0.000015219 -0.000024186 -0.000019158 17 6 0.000011043 -0.000000502 -0.000013848 18 6 -0.000010894 -0.000005620 -0.000019293 19 6 -0.000003991 0.000002783 0.000006633 20 6 -0.000015519 0.000004600 0.000013173 21 6 0.000016938 -0.000053938 0.000054193 22 6 -0.000004991 -0.000001254 -0.000020271 23 6 0.000005998 0.000013529 0.000003663 24 6 0.000002207 -0.000025766 -0.000003259 25 6 -0.000022644 0.000030877 0.000064126 26 6 0.000070528 -0.000002712 -0.000103665 27 6 0.000025325 0.000320432 0.000042632 28 6 0.000223053 -0.000299602 -0.000643752 29 6 -0.000115625 -0.000205898 0.000234158 30 6 -0.000016130 -0.000079558 -0.000091825 31 6 0.008082084 -0.011653947 -0.025938858 32 1 -0.000001555 0.000007040 -0.000003513 33 1 -0.000007437 0.000007346 -0.000003528 34 1 -0.000004925 0.000002432 0.000014202 35 1 0.000002952 0.000000978 0.000010330 36 1 0.000039650 -0.000023477 -0.000015518 37 1 0.000000157 0.000004536 0.000001574 38 1 0.000003902 -0.000009945 -0.000017778 39 1 0.000000538 -0.000003604 0.000012573 40 1 -0.000002533 0.000008566 0.000007002 41 1 0.000008566 -0.000010132 -0.000010856 42 1 -0.000009236 0.000012358 -0.000018872 43 1 0.000009495 0.000004740 -0.000010812 ------------------------------------------------------------------- Cartesian Forces: Max 0.026495399 RMS 0.003722281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208309 RMS 0.001967057 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 -- RFO/linear search 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 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329840 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53847 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R5 1.84822 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59844 0.00000 0.00000 0.00001 0.00001 2.59844 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74556 0.00001 0.00000 0.00001 0.00001 2.74557 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86829 0.00000 0.00000 0.00000 0.00000 2.86829 R19 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98277 -0.00002 0.00000 -0.00003 -0.00003 2.98274 R22 2.77194 0.00000 0.00000 0.00000 0.00000 2.77194 R23 2.78929 -0.00000 0.00000 -0.00000 -0.00000 2.78929 R24 2.77217 -0.00000 0.00000 -0.00001 -0.00001 2.77217 R25 2.99861 0.00002 0.00000 0.00003 0.00003 2.99864 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54565 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73218 -0.00000 0.00000 -0.00000 -0.00000 2.73218 R29 2.55883 0.00000 0.00000 0.00000 0.00000 2.55883 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53096 0.00000 0.00000 0.00000 0.00000 2.53096 R32 2.79176 0.00000 0.00000 0.00001 0.00001 2.79177 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64550 -0.00022 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04832 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55428 A2 1.86642 -0.00000 0.00000 -0.00000 -0.00000 1.86641 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09506 0.00000 0.00000 0.00001 0.00001 2.09507 A7 2.27737 -0.00000 0.00000 -0.00001 -0.00001 2.27736 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94939 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15907 -0.00000 0.00000 -0.00001 -0.00001 2.15907 A11 2.12387 0.00001 0.00000 0.00001 0.00001 2.12388 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21307 -0.00000 0.00000 -0.00001 -0.00001 2.21307 A14 2.14408 0.00000 0.00000 0.00001 0.00001 2.14409 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89072 -0.00001 0.00000 -0.00002 -0.00002 1.89070 A17 1.90542 -0.00001 0.00000 -0.00001 -0.00001 1.90541 A18 1.96291 0.00000 0.00000 0.00001 0.00001 1.96291 A19 1.87503 0.00001 0.00000 0.00001 0.00001 1.87504 A20 1.90524 0.00000 0.00000 0.00001 0.00001 1.90525 A21 1.97572 -0.00001 0.00000 -0.00002 -0.00002 1.97570 A22 2.00322 0.00001 0.00000 0.00002 0.00002 2.00324 A23 2.00850 -0.00000 0.00000 -0.00000 -0.00000 2.00850 A24 2.11350 0.00001 0.00000 0.00001 0.00001 2.11351 A25 2.11415 -0.00001 0.00000 -0.00001 -0.00001 2.11414 A26 2.02345 -0.00000 0.00000 -0.00001 -0.00001 2.02345 A27 2.16535 0.00000 0.00000 0.00000 0.00000 2.16535 A28 1.95419 0.00000 0.00000 0.00000 0.00000 1.95419 A29 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A30 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08360 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A36 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 A37 2.04540 0.00000 0.00000 0.00000 0.00000 2.04541 A38 2.05967 0.00000 0.00000 0.00001 0.00001 2.05968 A39 2.16495 -0.00001 0.00000 -0.00001 -0.00001 2.16494 A40 2.11418 -0.00000 0.00000 -0.00000 -0.00000 2.11417 A41 2.05776 -0.00000 0.00000 -0.00001 -0.00001 2.05775 A42 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A43 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A44 2.19281 0.00002 0.00000 0.00003 0.00003 2.19284 A45 2.02703 -0.00002 0.00000 -0.00003 -0.00003 2.02700 A46 2.12892 0.00000 0.00000 0.00000 0.00000 2.12893 A47 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A48 1.94679 0.00000 0.00000 0.00000 0.00000 1.94680 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19529 0.00001 0.00000 0.00001 0.00001 2.19531 A51 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10206 -0.00000 0.00000 -0.00001 -0.00001 2.10206 A54 2.24933 -0.00001 0.00000 -0.00002 -0.00002 2.24931 A55 1.99703 -0.00003 0.00000 -0.00004 -0.00004 1.99699 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07826 A57 2.20788 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11817 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07710 -0.00007 0.00000 -0.00012 -0.00012 2.07698 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10279 -0.00001 0.00000 -0.00002 -0.00002 2.10276 A63 2.07283 0.00002 0.00000 0.00003 0.00003 2.07286 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08858 A65 2.09889 -0.00003 0.00000 -0.00005 -0.00005 2.09884 A66 2.09582 -0.00004 0.00000 -0.00007 -0.00007 2.09575 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09714 A68 2.09247 0.00002 0.00000 0.00004 0.00004 2.09251 A69 2.09347 0.00003 0.00000 0.00005 0.00005 2.09352 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09564 -0.00004 0.00000 -0.00007 -0.00007 2.09557 A72 2.09931 -0.00003 0.00000 -0.00005 -0.00005 2.09926 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10778 A74 2.08016 -0.00001 0.00000 -0.00002 -0.00002 2.08014 A75 2.09523 0.00002 0.00000 0.00003 0.00003 2.09527 A76 3.14202 -0.00003 0.00000 -0.00005 -0.00005 3.14197 A77 3.14078 0.00005 0.00000 0.00008 0.00008 3.14085 D1 0.00671 -0.00001 0.00000 -0.00001 -0.00001 0.00669 D2 3.13265 -0.00001 0.00000 -0.00001 -0.00001 3.13264 D3 -0.00765 0.00001 0.00000 0.00001 0.00001 -0.00764 D4 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D5 -0.84772 -0.00001 0.00000 -0.00002 -0.00002 -0.84774 D6 1.67872 -0.00000 0.00000 -0.00000 -0.00000 1.67872 D7 2.90041 0.00002 0.00000 0.00003 0.00003 2.90043 D8 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00795 D9 3.13475 -0.00001 0.00000 -0.00002 -0.00002 3.13474 D10 0.00677 0.00001 0.00000 0.00002 0.00002 0.00679 D11 -3.13308 0.00000 0.00000 0.00001 0.00001 -3.13307 D12 -0.00113 0.00002 0.00000 0.00003 0.00003 -0.00110 D13 3.11757 0.00001 0.00000 0.00001 0.00001 3.11758 D14 0.00574 -0.00001 0.00000 -0.00002 -0.00002 0.00572 D15 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D16 -0.00378 -0.00002 0.00000 -0.00003 -0.00003 -0.00381 D17 3.13615 -0.00001 0.00000 -0.00002 -0.00002 3.13613 D18 -3.11931 -0.00001 0.00000 -0.00001 -0.00001 -3.11932 D19 0.02062 0.00000 0.00000 0.00000 0.00000 0.02062 D20 -0.84352 0.00001 0.00000 0.00002 0.00002 -0.84349 D21 -2.99804 0.00001 0.00000 0.00002 0.00002 -2.99802 D22 1.21222 0.00002 0.00000 0.00003 0.00003 1.21225 D23 2.26969 -0.00000 0.00000 -0.00000 -0.00000 2.26969 D24 0.11516 -0.00000 0.00000 -0.00000 -0.00000 0.11516 D25 -1.95776 0.00000 0.00000 0.00001 0.00001 -1.95775 D26 -0.00376 0.00001 0.00000 0.00001 0.00001 -0.00375 D27 -3.13068 0.00001 0.00000 0.00001 0.00001 -3.13067 D28 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17819 0.00001 0.00000 0.00002 0.00002 1.17821 D31 -1.30497 -0.00000 0.00000 -0.00000 -0.00000 -1.30497 D32 -2.61085 -0.00002 0.00000 -0.00003 -0.00003 -2.61087 D33 -2.99308 0.00001 0.00000 0.00001 0.00001 -2.99307 D34 0.80695 -0.00001 0.00000 -0.00001 -0.00001 0.80694 D35 -0.49893 -0.00002 0.00000 -0.00004 -0.00004 -0.49896 D36 -0.89621 0.00002 0.00000 0.00003 0.00003 -0.89618 D37 2.90382 0.00000 0.00000 0.00001 0.00001 2.90383 D38 1.59794 -0.00001 0.00000 -0.00002 -0.00002 1.59792 D39 -0.03262 -0.00000 0.00000 -0.00001 -0.00001 -0.03263 D40 -2.58426 0.00000 0.00000 0.00000 0.00000 -2.58426 D41 2.44097 0.00000 0.00000 0.00001 0.00001 2.44098 D42 -0.11067 0.00001 0.00000 0.00001 0.00001 -0.11066 D43 0.08307 -0.00003 0.00000 -0.00005 -0.00005 0.08302 D44 2.67972 -0.00002 0.00000 -0.00004 -0.00004 2.67968 D45 -2.39984 0.00001 0.00000 0.00001 0.00001 -2.39983 D46 0.19681 0.00001 0.00000 0.00002 0.00002 0.19683 D47 -2.87327 0.00001 0.00000 0.00001 0.00001 -2.87327 D48 0.28413 0.00001 0.00000 0.00001 0.00001 0.28414 D49 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D50 2.90566 0.00001 0.00000 0.00001 0.00001 2.90567 D51 2.31241 0.00001 0.00000 0.00001 0.00001 2.31242 D52 -0.81338 0.00001 0.00000 0.00002 0.00002 -0.81336 D53 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D54 3.06295 -0.00001 0.00000 -0.00001 -0.00001 3.06295 D55 -2.55548 0.00000 0.00000 0.00001 0.00001 -2.55547 D56 0.49115 0.00000 0.00000 0.00000 0.00000 0.49115 D57 1.16954 0.00000 0.00000 0.00000 0.00000 1.16954 D58 -2.06701 -0.00000 0.00000 -0.00000 -0.00000 -2.06702 D59 -0.23710 -0.00002 0.00000 -0.00003 -0.00003 -0.23713 D60 -2.57354 -0.00003 0.00000 -0.00005 -0.00005 -2.57359 D61 2.28085 -0.00001 0.00000 -0.00002 -0.00002 2.28082 D62 -0.05560 -0.00002 0.00000 -0.00004 -0.00004 -0.05563 D63 3.12839 0.00000 0.00000 0.00001 0.00001 3.12840 D64 -0.20716 -0.00000 0.00000 -0.00000 -0.00000 -0.20716 D65 -0.02918 0.00000 0.00000 0.00000 0.00000 -0.02918 D66 2.91846 -0.00001 0.00000 -0.00001 -0.00001 2.91845 D67 -2.85055 -0.00001 0.00000 -0.00001 -0.00001 -2.85056 D68 0.45746 0.00000 0.00000 0.00000 0.00000 0.45747 D69 0.48147 -0.00000 0.00000 -0.00000 -0.00000 0.48146 D70 -2.49370 0.00001 0.00000 0.00001 0.00001 -2.49369 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71535 -0.00001 0.00000 -0.00001 -0.00001 2.71534 D73 2.79735 -0.00001 0.00000 -0.00001 -0.00001 2.79734 D74 -0.24645 -0.00000 0.00000 -0.00000 -0.00000 -0.24646 D75 -0.05606 0.00001 0.00000 0.00002 0.00002 -0.05604 D76 3.06903 0.00001 0.00000 0.00002 0.00002 3.06905 D77 1.28152 0.00001 0.00000 0.00001 0.00001 1.28153 D78 -1.87657 0.00001 0.00000 0.00001 0.00001 -1.87656 D79 -2.67371 0.00001 0.00000 0.00002 0.00002 -2.67368 D80 0.45139 0.00001 0.00000 0.00002 0.00002 0.45141 D81 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D82 3.13930 -0.00000 0.00000 -0.00001 -0.00001 3.13929 D83 -3.12291 0.00000 0.00000 0.00000 0.00000 -3.12291 D84 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D85 -2.96024 0.00001 0.00000 0.00002 0.00002 -2.96022 D86 0.18203 0.00001 0.00000 0.00002 0.00002 0.18205 D87 0.19145 0.00001 0.00000 0.00002 0.00002 0.19147 D88 -2.94946 0.00001 0.00000 0.00002 0.00002 -2.94944 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02129 -0.00000 0.00000 -0.00000 -0.00000 0.02128 D91 0.00863 0.00000 0.00000 0.00000 0.00000 0.00864 D92 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D93 3.13404 0.00001 0.00000 0.00001 0.00001 3.13405 D94 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D95 -0.00689 0.00000 0.00000 0.00001 0.00001 -0.00688 D96 3.13623 -0.00000 0.00000 -0.00001 -0.00001 3.13622 D97 -0.00450 -0.00001 0.00000 -0.00001 -0.00001 -0.00451 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12532 -0.00000 0.00000 -0.00000 -0.00000 3.12532 D100 -0.01050 0.00000 0.00000 0.00001 0.00001 -0.01050 D101 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D102 -3.14004 0.00000 0.00000 0.00001 0.00001 -3.14003 D103 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D104 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00321 0.00000 0.00000 0.00001 0.00001 0.00322 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D109 0.00103 -0.00001 0.00000 -0.00001 -0.00001 0.00102 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.13889 -0.00000 0.00000 -0.00001 -0.00001 -3.13889 D112 0.00117 0.00000 0.00000 0.00001 0.00001 0.00118 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044287 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-4.919994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723545 5.242786 7.312613 2 9 0 -1.079869 8.008440 3.876390 3 9 0 3.941279 9.709961 4.071918 4 8 0 3.115933 5.632753 4.851453 5 1 0 3.285500 5.417809 3.912521 6 7 0 5.203919 7.490580 0.929026 7 7 0 4.352270 6.049929 2.435929 8 7 0 4.957337 7.086693 3.063631 9 7 0 2.066527 7.505114 8.474315 10 7 0 -0.537345 9.415843 15.390480 11 6 0 4.523946 6.341255 1.159032 12 6 0 5.454312 7.932713 2.150816 13 6 0 4.961234 7.156056 4.514861 14 6 0 3.563282 6.916867 5.055550 15 6 0 2.448532 8.029685 4.954040 16 6 0 1.092602 7.555990 4.613861 17 6 0 0.153105 8.429689 4.203169 18 6 0 0.392989 9.848674 4.342081 19 6 0 1.682067 10.262837 4.325841 20 6 0 2.690568 9.393572 4.471109 21 6 0 3.117366 7.539103 6.306798 22 6 0 2.336329 6.872658 7.369041 23 6 0 1.064102 5.466759 8.878898 24 6 0 1.344790 6.720888 9.346317 25 6 0 0.942884 7.281972 10.650998 26 6 0 0.400728 6.472154 11.656967 27 6 0 0.017565 7.014176 12.873142 28 6 0 0.178702 8.385655 13.101953 29 6 0 0.725598 9.204561 12.108103 30 6 0 1.103319 8.651285 10.894671 31 6 0 -0.214848 8.951987 14.360882 32 1 0 4.145941 5.701261 0.375162 33 1 0 5.977977 8.838737 2.415986 34 1 0 0.857533 6.504333 4.711769 35 1 0 -0.448625 10.485847 4.608995 36 1 0 3.761012 8.313285 6.711599 37 1 0 0.506008 4.674634 9.356049 38 1 0 0.283594 5.405606 11.500963 39 1 0 -0.400040 6.379796 13.646481 40 1 0 0.851060 10.266289 12.287400 41 1 0 1.527019 9.279491 10.120477 42 1 0 5.360533 8.122069 4.809535 43 1 0 5.604720 6.366207 4.910176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226433 0.000000 3 F 5.947780 5.305217 0.000000 4 O 2.854492 4.919287 4.232315 0.000000 5 H 3.745792 5.076329 4.344885 0.978032 0.000000 6 N 7.610240 6.959965 4.049405 4.816289 4.108279 7 N 5.598546 5.951372 4.030038 2.745418 1.928186 8 N 5.649005 6.161011 2.988402 2.949749 2.510146 9 N 2.566188 5.594110 5.268504 4.210952 5.162626 10 N 9.368990 11.612467 12.175977 11.778340 12.741349 11 C 6.849484 6.447192 4.491390 4.014779 3.157246 12 C 6.913644 6.758613 3.022997 4.248679 3.759268 13 C 4.687286 6.134259 2.785487 2.416378 2.488454 14 C 3.358796 4.913328 2.985261 1.375036 1.905480 15 C 3.722268 3.689362 2.414490 2.490226 2.933798 16 C 3.610022 2.338419 3.612237 2.801634 3.142053 17 C 4.721363 1.343302 4.000823 4.125708 4.355203 18 C 5.639915 2.402631 3.561263 5.044588 5.308833 19 C 5.841527 3.593411 2.339699 4.875440 5.120169 20 C 5.122333 4.060600 1.350457 3.803860 4.058652 21 C 2.868357 4.872775 3.222754 2.398375 3.203236 22 C 1.742174 5.015876 4.636504 2.912627 3.868468 23 C 1.714140 6.006816 7.027799 4.523038 5.440763 24 C 2.542478 6.120201 6.595119 4.952251 5.915278 25 C 3.989051 7.107362 7.626912 6.409118 7.373603 26 C 4.704743 8.067820 8.975068 7.375090 8.331266 27 C 6.080105 9.117811 10.006215 8.709518 9.670601 28 C 6.766138 9.318653 9.871793 9.180226 10.144258 29 C 6.299864 8.511846 8.670427 8.433889 9.384037 30 C 4.983340 7.378064 7.464902 7.048591 7.997981 31 C 8.197173 10.562344 11.122531 10.608518 11.571996 32 H 7.362501 6.700057 5.456883 4.593777 3.651522 33 H 7.416738 7.255023 2.765733 4.939749 4.603455 34 H 3.017593 2.591085 4.493879 2.424775 2.777473 35 H 6.286299 2.659459 4.490179 6.026390 6.333544 36 H 3.733692 5.618315 2.991841 3.325887 4.055211 37 H 2.445573 6.607264 8.067071 5.293495 6.157100 38 H 4.431958 8.171163 9.332569 7.231164 8.160640 39 H 6.776452 9.928209 11.027661 9.501193 10.452684 40 H 7.123575 8.920284 8.795061 9.049454 9.978620 41 H 4.921149 6.884770 6.526792 6.601966 7.519545 42 H 5.270991 6.508644 2.253832 3.352115 3.524687 43 H 4.700776 6.960558 3.827584 2.595277 2.696953 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186427 1.354621 0.000000 9 N 8.171586 6.618481 6.148769 0.000000 10 N 15.678087 14.249846 13.695535 7.633110 0.000000 11 C 1.355070 1.320912 2.090694 7.804284 15.414405 12 C 1.323234 2.200151 1.340136 7.186555 14.607818 13 C 3.609573 2.432347 1.452892 4.917159 12.394358 14 C 4.477615 2.869930 2.437206 3.778130 11.396087 15 C 4.907497 3.726196 3.279784 3.579587 10.943317 16 C 5.521342 4.199648 4.190422 3.981737 11.056731 17 C 6.092016 5.139979 5.116916 4.770609 11.251895 18 C 6.352527 5.808596 5.486005 5.036701 11.095944 19 C 5.623807 5.333887 4.733758 4.996267 11.316776 20 C 4.741799 4.252430 3.527170 4.470051 11.386509 21 C 5.768578 4.327385 3.756102 2.409056 9.969571 22 C 7.076630 5.392263 5.045003 1.301701 8.892091 23 C 9.188819 7.256996 7.183230 2.307257 7.782069 24 C 9.291722 7.566280 7.256477 1.377063 6.880197 25 C 10.616811 8.979377 8.586158 2.459739 5.404366 26 C 11.798158 10.040941 9.746064 3.737802 4.846071 27 C 13.030239 11.342613 10.983311 4.877391 3.523198 28 C 13.199777 11.689241 11.193327 5.074866 2.609860 29 C 12.164080 10.800713 10.207618 4.229731 3.523303 30 C 10.838645 9.427251 8.867164 2.845979 4.846507 31 C 14.557249 13.095229 12.564183 6.476865 1.174410 32 H 2.151220 2.100214 3.131398 8.554188 16.161407 33 H 2.151219 3.228121 2.128568 7.333576 14.529968 34 H 5.845759 4.195131 4.456894 4.076762 11.156050 35 H 7.380044 6.888264 6.570147 5.491034 10.834814 36 H 6.016392 4.873779 4.030309 2.575187 9.747538 37 H 10.050604 8.035747 8.076317 3.350268 7.744805 38 H 11.845783 9.957115 9.790736 4.092357 5.646617 39 H 13.941731 12.180713 11.882673 5.839658 3.503993 40 H 12.476562 11.273316 10.585332 4.862207 3.504288 41 H 10.059949 8.801386 8.147056 2.479784 5.661548 42 H 3.934673 3.308226 2.069480 4.966057 12.182579 43 H 4.156250 2.791158 2.085170 5.149661 12.524457 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480906 2.536737 0.000000 14 C 4.054264 3.611844 1.517836 0.000000 15 C 4.643299 4.111226 2.696253 1.578397 0.000000 16 C 5.018521 5.023248 3.890510 2.589947 1.476026 17 C 5.721239 5.706306 4.983714 3.826812 2.448018 18 C 6.284791 5.838625 5.305555 4.376675 2.812200 19 C 5.786516 4.938628 4.521146 3.907296 2.443168 20 C 4.862897 3.893090 3.188153 2.690217 1.466967 21 C 5.469260 4.784186 2.599541 1.466847 1.586809 22 C 6.605473 6.170528 3.888031 2.619086 2.680211 23 C 8.504798 8.403687 6.089842 4.792359 4.887714 24 C 8.791064 8.374481 6.050703 4.834336 4.714159 25 C 10.188541 9.645182 7.335882 6.189412 5.939813 26 C 11.279393 10.864568 8.501506 7.333364 7.179738 27 C 12.569036 12.056957 9.711893 8.584657 8.345840 28 C 12.872221 12.164071 9.905689 8.851967 8.465656 29 C 11.937677 11.096211 8.932766 7.938797 7.451809 30 C 10.574479 9.792982 7.604025 6.569244 6.122670 31 C 14.267478 13.500519 11.267712 10.247204 9.820026 32 H 1.080246 3.137540 4.462985 4.870649 5.410072 33 H 3.151437 1.079546 2.875840 4.060989 4.421907 34 H 5.107947 5.452443 4.159794 2.758523 2.217357 35 H 7.335282 6.885187 6.353184 5.388175 3.813831 36 H 5.941546 4.879840 2.757784 2.175220 2.211797 37 H 9.279684 9.328246 7.031614 5.733134 5.865786 38 H 11.216576 10.979429 8.587783 7.388073 7.378005 39 H 13.423246 12.993665 10.617549 9.476311 9.294893 40 H 12.358664 11.374790 9.326277 8.418696 7.831506 41 H 9.895570 8.986264 6.908382 5.948264 5.394745 42 H 4.146968 2.667103 1.086026 2.177876 2.917048 43 H 3.903816 3.176576 1.092799 2.119394 3.567998 16 17 18 19 20 16 C 0.000000 17 C 1.347097 0.000000 18 C 2.412410 1.445808 0.000000 19 C 2.785219 2.390232 1.354075 0.000000 20 C 2.439381 2.727559 2.345770 1.339328 0.000000 21 C 2.639316 3.742357 4.076329 3.661011 2.644043 22 C 3.099164 4.148922 4.668589 4.602438 3.857266 23 C 4.749340 5.609929 6.343049 6.641880 6.123222 24 C 4.812186 5.549061 5.977570 6.153400 5.720316 25 C 6.045206 6.596628 6.833211 7.031326 6.760494 26 C 7.159520 7.710535 8.056581 8.352036 8.087929 27 C 8.346556 8.785811 8.997462 9.294123 9.132395 28 C 8.577369 8.898929 8.883788 9.099673 9.045266 29 C 7.682196 7.963426 7.799782 7.911914 7.887998 30 C 6.375606 6.762263 6.698861 6.788341 6.658266 31 C 9.932907 10.177785 10.077196 10.296536 10.317173 32 H 5.543417 6.167714 6.857269 6.518169 5.703337 33 H 5.508446 6.106593 5.993489 4.912276 3.916430 34 H 1.082047 2.112318 3.396629 3.867189 3.430107 35 H 3.310508 2.180496 1.088828 2.160962 3.326652 36 H 3.477702 4.395766 4.394953 3.716800 2.707889 37 H 5.579843 6.385699 7.205785 7.610133 7.134656 38 H 7.260222 7.900627 8.426293 8.776719 8.433045 39 H 9.230365 9.679059 9.961620 10.309584 10.140127 40 H 8.141699 8.319557 7.969462 8.004811 8.077118 41 H 5.786363 6.133868 5.916067 5.879525 5.769075 42 H 4.309753 5.251630 5.279789 4.283452 2.976569 43 H 4.675746 5.871790 6.293842 5.559891 4.224926 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889242 2.423794 0.000000 24 C 3.612503 2.217162 1.367518 0.000000 25 C 4.864829 3.588937 2.539691 1.475986 0.000000 26 C 6.094490 4.721574 3.027962 2.508430 1.400611 27 C 7.280192 5.974263 4.409504 3.779687 2.421953 28 C 7.451612 6.309579 5.209422 4.270364 2.794507 29 C 6.492260 5.521860 4.951112 3.765566 2.422130 30 C 5.132437 4.136894 3.769096 2.486390 1.400047 31 C 8.829958 7.727739 6.620776 5.705798 4.229957 32 H 6.294437 7.318552 9.047997 9.453450 10.878926 33 H 5.001055 6.454442 8.791224 8.601232 9.777070 34 H 2.953255 3.063265 4.299325 4.665121 5.990530 35 H 4.927689 5.331881 6.761039 6.311376 6.979033 36 H 1.085127 2.130108 4.480315 3.913515 4.952203 37 H 4.931765 3.482755 1.080095 2.211517 2.943801 38 H 6.289788 4.841358 2.736451 2.738358 2.162835 39 H 8.221137 6.865631 5.070227 4.653191 3.404452 40 H 6.952790 6.157354 5.890566 4.632883 3.404760 41 H 4.483559 3.744093 4.036426 2.679362 2.147731 42 H 2.759247 4.154264 6.486116 6.218673 7.371843 43 H 3.084342 4.121273 6.097292 6.160532 7.451736 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399741 0.000000 29 C 2.788388 2.425775 1.399085 0.000000 30 C 2.413159 2.788070 2.407814 1.386075 0.000000 31 C 3.720170 2.454078 1.435450 2.454230 3.720565 32 H 11.912179 13.227499 13.598388 12.713527 11.341087 33 H 11.049983 12.174056 12.166624 11.029888 9.781898 34 H 6.960279 8.220310 8.625275 7.874922 6.549663 35 H 8.155062 8.975854 8.771241 7.697864 6.729329 36 H 6.256032 7.325687 7.326309 6.255427 4.967461 37 H 2.921709 4.252291 5.283048 5.304928 4.305565 38 H 1.084243 2.130996 3.384503 3.872473 3.402054 39 H 2.146609 1.083922 2.157528 3.407781 3.871978 40 H 3.872428 3.407939 2.156930 1.084046 2.147456 41 H 3.392708 3.871340 3.392064 2.144422 1.083301 42 H 8.614476 9.736349 9.781873 8.713410 7.445322 43 H 8.521264 9.749102 10.031204 9.147253 7.829328 31 32 33 34 35 31 C 0.000000 32 H 15.006134 0.000000 33 H 13.455275 4.167142 0.000000 34 H 10.012312 5.501338 6.077747 0.000000 35 H 9.874547 7.869412 6.987379 4.191547 0.000000 36 H 8.644474 6.864494 4.862440 3.962552 5.182857 37 H 6.622970 9.744712 9.769681 5.004069 7.564129 38 H 4.583056 11.780857 11.258294 6.901432 8.593266 39 H 2.675974 14.044724 13.147225 9.023640 9.926640 40 H 2.676355 13.175627 11.214633 8.458283 7.790718 41 H 4.595910 10.706710 8.908674 6.115868 5.977867 42 H 11.090621 5.196076 2.573698 4.785775 6.274869 43 H 11.396029 4.810046 3.531814 4.753339 7.328379 36 37 38 39 40 36 H 0.000000 37 H 5.552292 0.000000 38 H 6.594320 2.276938 0.000000 39 H 8.315368 4.704924 2.453497 0.000000 40 H 6.585712 6.322854 4.956485 4.303160 0.000000 41 H 4.188643 4.778234 4.296375 4.955250 2.475126 42 H 2.492565 7.491462 8.827780 10.691649 8.991746 43 H 3.230402 6.973096 8.524999 10.600960 9.603716 41 42 43 41 H 0.000000 42 H 6.651433 0.000000 43 H 7.229253 1.775614 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257221 0.0643106 0.0619441 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3929640754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3588216545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000097 -0.000172 0.000785 Rot= 1.000000 0.000014 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2761 1283. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2466 1708. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452135 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011358 -0.000003443 0.000023597 2 9 0.000002508 -0.000000030 0.000005077 3 9 -0.000004659 -0.000003726 -0.000002701 4 8 0.000026925 -0.000017677 0.000033283 5 1 0.000001890 -0.000000534 -0.000001563 6 7 0.000012180 -0.000003180 -0.000001327 7 7 -0.000043363 0.000029227 0.000000201 8 7 0.000049702 -0.000029739 -0.000002438 9 7 -0.000017372 0.000016524 -0.000008275 10 7 0.009159951 -0.013175723 -0.029194305 11 6 0.000013686 -0.000012377 0.000004320 12 6 -0.000017078 0.000011885 0.000004561 13 6 0.000011041 -0.000020300 0.000059257 14 6 -0.000090521 0.000071190 -0.000110399 15 6 0.000020218 0.000023280 0.000029284 16 6 0.000007967 -0.000023962 -0.000017802 17 6 0.000005963 -0.000006513 -0.000015962 18 6 -0.000007898 0.000001429 -0.000017757 19 6 -0.000003590 -0.000008859 0.000005492 20 6 -0.000011180 0.000020645 0.000010984 21 6 0.000014733 -0.000042954 0.000052402 22 6 -0.000009962 0.000036999 0.000023944 23 6 0.000001048 -0.000022671 -0.000009553 24 6 0.000016427 0.000019935 0.000013357 25 6 0.000014641 -0.000033071 -0.000076785 26 6 -0.000029580 -0.000007814 0.000138533 27 6 -0.000057468 -0.000358105 -0.000059661 28 6 -0.000211895 0.000313747 0.000730281 29 6 0.000155302 0.000213666 -0.000254201 30 6 -0.000044443 0.000103524 0.000081794 31 6 -0.008980676 0.012899665 0.028561146 32 1 -0.000001643 0.000006260 -0.000002688 33 1 -0.000007146 0.000006990 -0.000003016 34 1 -0.000005710 0.000002071 0.000011678 35 1 0.000003015 -0.000000519 0.000010752 36 1 0.000036628 -0.000023825 -0.000012320 37 1 -0.000001211 -0.000002385 0.000000560 38 1 -0.000005045 0.000009524 0.000013529 39 1 0.000009434 0.000002892 -0.000007231 40 1 -0.000002873 -0.000011659 -0.000003686 41 1 0.000001864 0.000003198 0.000013787 42 1 -0.000009228 0.000011262 -0.000017216 43 1 0.000008776 0.000005153 -0.000008936 ------------------------------------------------------------------- Cartesian Forces: Max 0.029194305 RMS 0.004104879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313425 RMS 0.002169246 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 -- RFO/linear search 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 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329655 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53847 R4 2.55199 -0.00000 0.00000 -0.00001 -0.00001 2.55199 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84822 R6 2.59844 0.00000 0.00000 0.00001 0.00001 2.59845 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74557 0.00000 0.00000 0.00000 0.00000 2.74557 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86829 -0.00000 0.00000 -0.00000 -0.00000 2.86829 R19 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98274 -0.00002 0.00000 -0.00002 -0.00002 2.98271 R22 2.77194 -0.00000 0.00000 -0.00000 -0.00000 2.77194 R23 2.78929 0.00000 0.00000 0.00001 0.00001 2.78929 R24 2.77217 0.00000 0.00000 0.00000 0.00000 2.77217 R25 2.99864 0.00001 0.00000 0.00001 0.00001 2.99865 R26 2.54565 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73218 0.00000 0.00000 0.00000 0.00000 2.73218 R29 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55883 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53096 -0.00000 0.00000 -0.00001 -0.00001 2.53096 R32 2.79177 -0.00001 0.00000 -0.00002 -0.00002 2.79175 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00001 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64550 R42 2.04832 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55428 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86641 0.00000 0.00000 0.00000 0.00000 1.86642 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79372 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A7 2.27736 -0.00000 0.00000 -0.00000 -0.00000 2.27736 A8 1.94939 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15907 -0.00000 0.00000 -0.00001 -0.00001 2.15906 A11 2.12388 0.00000 0.00000 0.00001 0.00001 2.12389 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21307 -0.00000 0.00000 -0.00000 -0.00000 2.21306 A14 2.14409 0.00000 0.00000 0.00001 0.00001 2.14409 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89070 -0.00001 0.00000 -0.00001 -0.00001 1.89069 A17 1.90541 -0.00000 0.00000 -0.00001 -0.00001 1.90540 A18 1.96291 0.00001 0.00000 0.00001 0.00001 1.96293 A19 1.87504 0.00001 0.00000 0.00001 0.00001 1.87505 A20 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A21 1.97570 -0.00001 0.00000 -0.00001 -0.00001 1.97569 A22 2.00324 0.00001 0.00000 0.00001 0.00001 2.00326 A23 2.00850 -0.00000 0.00000 -0.00001 -0.00001 2.00850 A24 2.11351 0.00001 0.00000 0.00002 0.00002 2.11353 A25 2.11414 -0.00000 0.00000 -0.00001 -0.00001 2.11414 A26 2.02345 -0.00001 0.00000 -0.00002 -0.00002 2.02343 A27 2.16535 0.00001 0.00000 0.00001 0.00001 2.16536 A28 1.95419 0.00000 0.00000 0.00000 0.00000 1.95419 A29 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A30 2.09271 0.00000 0.00000 0.00001 0.00001 2.09272 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08361 0.00000 0.00000 0.00001 0.00001 2.08361 A33 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A36 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 A37 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05968 0.00000 0.00000 0.00001 0.00001 2.05969 A39 2.16494 -0.00000 0.00000 -0.00001 -0.00001 2.16494 A40 2.11417 0.00000 0.00000 0.00001 0.00001 2.11418 A41 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A42 2.10977 0.00000 0.00000 0.00001 0.00001 2.10978 A43 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A44 2.19284 0.00000 0.00000 0.00000 0.00000 2.19284 A45 2.02700 -0.00001 0.00000 -0.00001 -0.00001 2.02699 A46 2.12893 -0.00001 0.00000 -0.00001 -0.00001 2.12892 A47 1.92566 0.00001 0.00000 0.00001 0.00001 1.92567 A48 1.94680 0.00001 0.00000 0.00001 0.00001 1.94681 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19531 -0.00001 0.00000 -0.00002 -0.00002 2.19528 A51 2.09546 0.00001 0.00000 0.00001 0.00001 2.09547 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10206 0.00001 0.00000 0.00001 0.00001 2.10207 A54 2.24931 0.00001 0.00000 0.00001 0.00001 2.24932 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99703 A56 2.07826 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11817 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07698 0.00008 0.00000 0.00012 0.00012 2.07710 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10276 0.00001 0.00000 0.00002 0.00002 2.10278 A63 2.07286 -0.00002 0.00000 -0.00003 -0.00003 2.07284 A64 2.08858 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09884 0.00004 0.00000 0.00006 0.00006 2.09890 A66 2.09575 0.00004 0.00000 0.00006 0.00006 2.09581 A67 2.09714 0.00006 0.00000 0.00010 0.00010 2.09724 A68 2.09251 -0.00004 0.00000 -0.00006 -0.00006 2.09246 A69 2.09352 -0.00002 0.00000 -0.00004 -0.00004 2.09349 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09557 0.00004 0.00000 0.00006 0.00006 2.09563 A72 2.09926 0.00004 0.00000 0.00006 0.00006 2.09932 A73 2.10778 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08014 0.00001 0.00000 0.00001 0.00001 2.08015 A75 2.09527 -0.00001 0.00000 -0.00002 -0.00002 2.09524 A76 3.14197 -0.00003 0.00000 -0.00005 -0.00005 3.14192 A77 3.14085 0.00003 0.00000 0.00005 0.00005 3.14090 D1 0.00669 -0.00001 0.00000 -0.00001 -0.00001 0.00668 D2 3.13264 -0.00001 0.00000 -0.00001 -0.00001 3.13263 D3 -0.00764 0.00001 0.00000 0.00001 0.00001 -0.00763 D4 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D5 -0.84774 -0.00001 0.00000 -0.00002 -0.00002 -0.84776 D6 1.67872 0.00000 0.00000 0.00001 0.00001 1.67873 D7 2.90043 0.00001 0.00000 0.00002 0.00002 2.90045 D8 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00795 D9 3.13474 -0.00001 0.00000 -0.00001 -0.00001 3.13472 D10 0.00679 0.00001 0.00000 0.00001 0.00001 0.00680 D11 -3.13307 0.00000 0.00000 0.00001 0.00001 -3.13307 D12 -0.00110 0.00002 0.00000 0.00002 0.00002 -0.00107 D13 3.11758 0.00001 0.00000 0.00001 0.00001 3.11759 D14 0.00572 -0.00001 0.00000 -0.00002 -0.00002 0.00570 D15 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00381 -0.00002 0.00000 -0.00003 -0.00003 -0.00384 D17 3.13613 -0.00001 0.00000 -0.00002 -0.00002 3.13611 D18 -3.11932 -0.00000 0.00000 -0.00001 -0.00001 -3.11933 D19 0.02062 0.00000 0.00000 0.00000 0.00000 0.02062 D20 -0.84349 0.00001 0.00000 0.00002 0.00002 -0.84347 D21 -2.99802 0.00001 0.00000 0.00002 0.00002 -2.99800 D22 1.21225 0.00002 0.00000 0.00002 0.00002 1.21228 D23 2.26969 0.00000 0.00000 0.00000 0.00000 2.26969 D24 0.11516 -0.00000 0.00000 -0.00000 -0.00000 0.11516 D25 -1.95775 0.00000 0.00000 0.00000 0.00000 -1.95775 D26 -0.00375 0.00001 0.00000 0.00001 0.00001 -0.00374 D27 -3.13067 0.00001 0.00000 0.00001 0.00001 -3.13066 D28 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17821 0.00001 0.00000 0.00002 0.00002 1.17823 D31 -1.30497 -0.00000 0.00000 -0.00001 -0.00001 -1.30498 D32 -2.61087 -0.00002 0.00000 -0.00002 -0.00002 -2.61090 D33 -2.99307 0.00001 0.00000 0.00001 0.00001 -2.99306 D34 0.80694 -0.00001 0.00000 -0.00002 -0.00002 0.80692 D35 -0.49896 -0.00002 0.00000 -0.00003 -0.00003 -0.49900 D36 -0.89618 0.00002 0.00000 0.00003 0.00003 -0.89615 D37 2.90383 0.00000 0.00000 0.00000 0.00000 2.90383 D38 1.59792 -0.00001 0.00000 -0.00002 -0.00002 1.59791 D39 -0.03263 -0.00001 0.00000 -0.00001 -0.00001 -0.03264 D40 -2.58426 -0.00000 0.00000 -0.00001 -0.00001 -2.58427 D41 2.44098 0.00000 0.00000 0.00000 0.00000 2.44098 D42 -0.11066 0.00001 0.00000 0.00001 0.00001 -0.11065 D43 0.08302 -0.00003 0.00000 -0.00004 -0.00004 0.08298 D44 2.67968 -0.00002 0.00000 -0.00003 -0.00003 2.67965 D45 -2.39983 0.00001 0.00000 0.00001 0.00001 -2.39982 D46 0.19683 0.00001 0.00000 0.00002 0.00002 0.19684 D47 -2.87327 0.00000 0.00000 0.00000 0.00000 -2.87326 D48 0.28414 0.00001 0.00000 0.00001 0.00001 0.28415 D49 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D50 2.90567 0.00000 0.00000 0.00001 0.00001 2.90567 D51 2.31242 0.00001 0.00000 0.00001 0.00001 2.31243 D52 -0.81336 0.00001 0.00000 0.00001 0.00001 -0.81335 D53 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D54 3.06295 -0.00001 0.00000 -0.00001 -0.00001 3.06293 D55 -2.55547 0.00000 0.00000 0.00001 0.00001 -2.55547 D56 0.49115 0.00000 0.00000 0.00000 0.00000 0.49115 D57 1.16954 0.00000 0.00000 0.00000 0.00000 1.16954 D58 -2.06702 -0.00000 0.00000 -0.00000 -0.00000 -2.06702 D59 -0.23713 -0.00001 0.00000 -0.00002 -0.00002 -0.23715 D60 -2.57359 -0.00002 0.00000 -0.00004 -0.00004 -2.57362 D61 2.28082 -0.00001 0.00000 -0.00001 -0.00001 2.28081 D62 -0.05563 -0.00002 0.00000 -0.00003 -0.00003 -0.05567 D63 3.12840 0.00000 0.00000 0.00001 0.00001 3.12841 D64 -0.20716 -0.00000 0.00000 -0.00000 -0.00000 -0.20717 D65 -0.02918 0.00000 0.00000 0.00000 0.00000 -0.02917 D66 2.91845 -0.00001 0.00000 -0.00001 -0.00001 2.91844 D67 -2.85056 -0.00001 0.00000 -0.00001 -0.00001 -2.85057 D68 0.45747 0.00000 0.00000 0.00000 0.00000 0.45747 D69 0.48146 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49369 0.00001 0.00000 0.00001 0.00001 -2.49367 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71534 -0.00001 0.00000 -0.00001 -0.00001 2.71533 D73 2.79734 -0.00001 0.00000 -0.00001 -0.00001 2.79733 D74 -0.24646 -0.00000 0.00000 -0.00000 -0.00000 -0.24646 D75 -0.05604 0.00002 0.00000 0.00002 0.00002 -0.05601 D76 3.06905 0.00002 0.00000 0.00003 0.00003 3.06908 D77 1.28153 0.00000 0.00000 0.00000 0.00000 1.28153 D78 -1.87656 0.00000 0.00000 0.00001 0.00001 -1.87656 D79 -2.67368 0.00001 0.00000 0.00002 0.00002 -2.67366 D80 0.45141 0.00002 0.00000 0.00002 0.00002 0.45143 D81 0.00739 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D82 3.13929 -0.00001 0.00000 -0.00001 -0.00001 3.13928 D83 -3.12291 0.00000 0.00000 0.00000 0.00000 -3.12290 D84 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D85 -2.96022 0.00001 0.00000 0.00001 0.00001 -2.96021 D86 0.18205 0.00001 0.00000 0.00001 0.00001 0.18206 D87 0.19147 0.00001 0.00000 0.00002 0.00002 0.19149 D88 -2.94944 0.00001 0.00000 0.00001 0.00001 -2.94943 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02128 -0.00000 0.00000 -0.00000 -0.00000 0.02128 D91 0.00864 0.00000 0.00000 0.00000 0.00000 0.00864 D92 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13405 0.00000 0.00000 0.00001 0.00001 3.13406 D94 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D95 -0.00688 0.00000 0.00000 0.00000 0.00000 -0.00688 D96 3.13622 -0.00000 0.00000 -0.00001 -0.00001 3.13622 D97 -0.00451 -0.00000 0.00000 -0.00001 -0.00001 -0.00451 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12532 -0.00000 0.00000 -0.00000 -0.00000 3.12532 D100 -0.01050 0.00000 0.00000 0.00000 0.00000 -0.01049 D101 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D102 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D103 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14142 D108 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D109 0.00102 -0.00001 0.00000 -0.00001 -0.00001 0.00102 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00118 0.00000 0.00000 0.00001 0.00001 0.00119 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044101 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-3.236395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723355 5.243115 7.313350 2 9 0 -1.080057 8.008528 3.877002 3 9 0 3.941085 9.710070 4.072379 4 8 0 3.115720 5.632909 4.852210 5 1 0 3.285276 5.417888 3.913292 6 7 0 5.203714 7.490404 0.929640 7 7 0 4.352008 6.049904 2.436655 8 7 0 4.957128 7.086687 3.064275 9 7 0 2.066354 7.505518 8.474917 10 7 0 -0.530033 9.405853 15.367143 11 6 0 4.523700 6.341121 1.159736 12 6 0 5.454120 7.932626 2.151395 13 6 0 4.961036 7.156156 4.515500 14 6 0 3.563077 6.917041 5.056202 15 6 0 2.448348 8.029856 4.954629 16 6 0 1.092415 7.556131 4.614489 17 6 0 0.152917 8.429800 4.203738 18 6 0 0.392799 9.848796 4.342553 19 6 0 1.681875 10.262959 4.326282 20 6 0 2.690379 9.393712 4.471602 21 6 0 3.117192 7.539358 6.307419 22 6 0 2.336150 6.872999 7.369701 23 6 0 1.063924 5.467154 8.879603 24 6 0 1.344623 6.721319 9.346933 25 6 0 0.942728 7.282459 10.651536 26 6 0 0.400562 6.472595 11.657573 27 6 0 0.017398 7.014570 12.873649 28 6 0 0.178576 8.386268 13.102335 29 6 0 0.725536 9.205279 12.108323 30 6 0 1.103193 8.651874 10.895048 31 6 0 -0.214823 8.952448 14.360734 32 1 0 4.145666 5.701088 0.375912 33 1 0 5.977813 8.838655 2.416490 34 1 0 0.857342 6.504482 4.712475 35 1 0 -0.448809 10.485989 4.609437 36 1 0 3.760868 8.313547 6.712157 37 1 0 0.505827 4.675058 9.356803 38 1 0 0.283454 5.406048 11.501603 39 1 0 -0.400193 6.380235 13.647020 40 1 0 0.850997 10.267013 12.287531 41 1 0 1.526891 9.279984 10.120781 42 1 0 5.360364 8.122182 4.810090 43 1 0 5.604507 6.366319 4.910862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226387 0.000000 3 F 5.947765 5.305212 0.000000 4 O 2.854441 4.919263 4.232329 0.000000 5 H 3.745736 5.076304 4.344907 0.978034 0.000000 6 N 7.610188 6.959969 4.049439 4.816281 4.108273 7 N 5.598471 5.951313 4.030045 2.745396 1.928164 8 N 5.648955 6.161000 2.988437 2.949740 2.510141 9 N 2.566194 5.594081 5.268492 4.210919 5.162596 10 N 9.341826 11.587855 12.151343 11.751189 12.714210 11 C 6.849417 6.447160 4.491408 4.014765 3.157233 12 C 6.913600 6.758620 3.023038 4.248672 3.759265 13 C 4.687245 6.134250 2.785522 2.416370 2.488454 14 C 3.358767 4.913303 2.985266 1.375040 1.905486 15 C 3.722245 3.689359 2.414487 2.490227 2.933804 16 C 3.609984 2.338414 3.612237 2.801618 3.142038 17 C 4.721326 1.343298 4.000820 4.125690 4.355186 18 C 5.639886 2.402629 3.561260 5.044577 5.308826 19 C 5.841501 3.593407 2.339697 4.875437 5.120173 20 C 5.122316 4.060599 1.350454 3.803869 4.058669 21 C 2.868346 4.872775 3.222762 2.398371 3.203237 22 C 1.742187 5.015859 4.636499 2.912613 3.868456 23 C 1.714115 6.006767 7.027787 4.522967 5.440687 24 C 2.542436 6.120141 6.595086 4.952167 5.915194 25 C 3.988957 7.107260 7.626844 6.408985 7.373471 26 C 4.704643 8.067751 8.975060 7.374966 8.331138 27 C 6.079906 9.117676 10.006167 8.709309 9.670388 28 C 6.765951 9.318455 9.871628 9.179998 10.144031 29 C 6.299694 8.511582 8.670120 8.433623 9.383770 30 C 4.983251 7.377902 7.464732 7.048426 7.997816 31 C 8.196420 10.561641 11.121862 10.607728 11.571208 32 H 7.362430 6.700006 5.456891 4.593765 3.651511 33 H 7.416709 7.255049 2.765790 4.939749 4.603458 34 H 3.017545 2.591078 4.493883 2.424755 2.777453 35 H 6.286268 2.659464 4.490172 6.026375 6.333534 36 H 3.733690 5.618336 2.991853 3.325874 4.055203 37 H 2.445559 6.607214 8.067061 5.293428 6.157024 38 H 4.431853 8.171084 9.332537 7.231018 8.160486 39 H 6.776272 9.928082 11.027613 9.500991 10.452476 40 H 7.123414 8.920018 8.794746 9.049193 9.978356 41 H 4.921034 6.884588 6.526598 6.601771 7.519350 42 H 5.270975 6.508655 2.253877 3.352116 3.524691 43 H 4.700732 6.960540 3.827623 2.595263 2.696943 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186426 1.354620 0.000000 9 N 8.171565 6.618432 6.148743 0.000000 10 N 15.652038 14.223018 13.669236 7.606265 0.000000 11 C 1.355071 1.320911 2.090693 7.804245 15.387762 12 C 1.323234 2.200152 1.340136 7.186537 14.582060 13 C 3.609572 2.432346 1.452892 4.917136 12.368150 14 C 4.477606 2.869907 2.437198 3.778108 11.369399 15 C 4.907503 3.726167 3.279784 3.579564 10.917169 16 C 5.521342 4.199598 4.190412 3.981712 11.030566 17 C 6.092022 5.139927 5.116911 4.770588 11.226785 18 C 6.352550 5.808559 5.486013 5.036683 11.072010 19 C 5.623841 5.333867 4.733778 4.996247 11.292820 20 C 4.741828 4.252420 3.527193 4.470035 11.361514 21 C 5.768577 4.327361 3.756096 2.409036 9.943071 22 C 7.076616 5.392227 5.044986 1.301681 8.865068 23 C 9.188760 7.256905 7.183172 2.307284 7.755142 24 C 9.291657 7.566181 7.256409 1.377052 6.853028 25 C 10.616708 8.979234 8.586050 2.459666 5.377247 26 C 11.798082 10.040812 9.745982 3.737792 4.819847 27 C 13.030105 11.342410 10.983166 4.877303 3.497918 28 C 13.199586 11.689006 11.193128 5.074684 2.582835 29 C 12.163792 10.800410 10.207331 4.229494 3.498084 30 C 10.838479 9.427060 8.866997 2.845847 4.820326 31 C 14.556525 13.094441 12.563444 6.476127 1.147951 32 H 2.151217 2.100217 3.131398 8.554145 16.134573 33 H 2.151216 3.228124 2.128571 7.333575 14.504937 34 H 5.845753 4.195079 4.456879 4.076733 11.129452 35 H 7.380071 6.888227 6.570155 5.491010 10.812101 36 H 6.016384 4.873750 4.030294 2.575192 9.721818 37 H 10.050542 8.035655 8.076258 3.350294 7.718654 38 H 11.845670 9.956956 9.790622 4.092350 5.621619 39 H 13.941592 12.180509 11.882527 5.839585 3.482822 40 H 12.476273 11.273013 10.585047 4.861992 3.483224 41 H 10.059757 8.801165 8.146862 2.479641 5.636585 42 H 3.934663 3.308219 2.069473 4.966059 12.157136 43 H 4.156240 2.791160 2.085165 5.149640 12.498206 11 12 13 14 15 11 C 0.000000 12 C 2.093313 0.000000 13 C 3.480905 2.536737 0.000000 14 C 4.054248 3.611837 1.517836 0.000000 15 C 4.643288 4.111233 2.696254 1.578384 0.000000 16 C 5.018494 5.023251 3.890503 2.589926 1.476030 17 C 5.721212 5.706316 4.983711 3.826790 2.448018 18 C 6.284779 5.838651 5.305564 4.376659 2.812199 19 C 5.786519 4.938666 4.521165 3.907285 2.443165 20 C 4.862904 3.893122 3.188177 2.690216 1.466969 21 C 5.469248 4.784185 2.599534 1.466845 1.586815 22 C 6.605447 6.170516 3.888016 2.619077 2.680201 23 C 8.504717 8.403639 6.089795 4.792319 4.887687 24 C 8.790976 8.374425 6.050642 4.834274 4.714108 25 C 10.188412 9.645091 7.335781 6.189306 5.939717 26 C 11.279278 10.864509 8.501434 7.333288 7.179690 27 C 12.568852 12.056845 9.711758 8.584510 8.345729 28 C 12.872000 12.163891 9.905495 8.851764 8.465460 29 C 11.937379 11.095926 8.932487 7.938519 7.451513 30 C 10.574296 9.792821 7.603864 6.569078 6.122493 31 C 14.266709 13.499812 11.266979 10.246449 9.819291 32 H 1.080246 3.137540 4.462986 4.870633 5.410055 33 H 3.151437 1.079546 2.875845 4.060990 4.421926 34 H 5.107917 5.452439 4.159781 2.758505 2.217363 35 H 7.335271 6.885216 6.353191 5.388155 3.813825 36 H 5.941528 4.879832 2.757763 2.175210 2.211808 37 H 9.279600 9.328197 7.031568 5.733099 5.865764 38 H 11.216428 10.979334 8.587682 7.387978 7.377940 39 H 13.423059 12.993548 10.617414 9.476171 9.294789 40 H 12.358365 11.374505 9.326002 8.418420 7.831210 41 H 9.895358 8.986079 6.908196 5.948068 5.394538 42 H 4.146960 2.667093 1.086026 2.177885 2.917063 43 H 3.903809 3.176570 1.092798 2.119400 3.567998 16 17 18 19 20 16 C 0.000000 17 C 1.347096 0.000000 18 C 2.412410 1.445809 0.000000 19 C 2.785219 2.390231 1.354073 0.000000 20 C 2.439387 2.727561 2.345768 1.339324 0.000000 21 C 2.639321 3.742363 4.076337 3.661017 2.644054 22 C 3.099151 4.148910 4.668576 4.602424 3.857259 23 C 4.749298 5.609894 6.343029 6.641863 6.123208 24 C 4.812125 5.549011 5.977533 6.153364 5.720279 25 C 6.045100 6.596536 6.833138 7.031256 6.760418 26 C 7.159451 7.710488 8.056570 8.352033 8.087914 27 C 8.346417 8.785703 8.997409 9.294084 9.132334 28 C 8.577165 8.898740 8.883618 9.099505 9.045089 29 C 7.681917 7.963148 7.799489 7.911602 7.887688 30 C 6.375436 6.762097 6.698692 6.788163 6.658088 31 C 9.932164 10.177080 10.076538 10.295880 10.316484 32 H 5.543380 6.167671 6.857239 6.518156 5.703333 33 H 5.508465 6.106623 5.993537 4.912335 3.916478 34 H 1.082047 2.112315 3.396627 3.867189 3.430115 35 H 3.310508 2.180500 1.088828 2.160956 3.326645 36 H 3.477720 4.395793 4.394987 3.716830 2.707913 37 H 5.579804 6.385664 7.205765 7.610116 7.134644 38 H 7.260139 7.900566 8.426267 8.776697 8.433010 39 H 9.230234 9.678957 9.961569 10.309545 10.140067 40 H 8.141421 8.319277 7.969161 8.004490 8.076801 41 H 5.786164 6.133679 5.915880 5.879327 5.768870 42 H 4.309764 5.251647 5.279820 4.283490 2.976606 43 H 4.675732 5.871781 6.293848 5.559909 4.224950 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423791 0.000000 24 C 3.612455 2.217110 1.367523 0.000000 25 C 4.864734 3.588833 2.539639 1.475936 0.000000 26 C 6.094440 4.721511 3.027883 2.508420 1.400690 27 C 7.280075 5.974119 4.409321 3.779583 2.421938 28 C 7.451416 6.309374 5.209273 4.270218 2.794412 29 C 6.491980 5.521608 4.951032 3.765449 2.422115 30 C 5.132273 4.136744 3.769085 2.486361 1.400124 31 C 8.829215 7.726974 6.620066 5.705087 4.229296 32 H 6.294424 7.318525 9.047907 9.453355 10.878786 33 H 5.001066 6.454442 8.791197 8.601198 9.777004 34 H 2.953258 3.063254 4.299265 4.665047 5.990407 35 H 4.927691 5.331861 6.761019 6.311340 6.978964 36 H 1.085127 2.130109 4.480321 3.913498 4.952147 37 H 4.931752 3.482757 1.080097 2.211529 2.943765 38 H 6.289724 4.841293 2.736376 2.738361 2.162909 39 H 8.221028 6.865502 5.070071 4.653114 3.404463 40 H 6.952516 6.157115 5.890497 4.632788 3.404770 41 H 4.483366 3.743918 4.036401 2.679334 2.147802 42 H 2.759257 4.154268 6.486101 6.218644 7.371779 43 H 3.084336 4.121259 6.097237 6.160467 7.451633 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399939 0.000000 29 C 2.788610 2.426187 1.399286 0.000000 30 C 2.413378 2.788293 2.407816 1.385972 0.000000 31 C 3.719604 2.453716 1.434884 2.453885 3.720013 32 H 11.912048 13.227292 13.598155 12.713226 11.340899 33 H 11.049959 12.173989 12.166474 11.029618 9.781756 34 H 6.960176 8.220125 8.625056 7.874658 6.549499 35 H 8.155059 8.975817 8.771075 7.697571 6.729159 36 H 6.256028 7.325632 7.326150 6.255161 4.967321 37 H 2.921603 4.252069 5.282914 5.304907 4.305591 38 H 1.084234 2.130878 3.384531 3.872686 3.402245 39 H 2.146541 1.083913 2.157736 3.408185 3.872191 40 H 3.872641 3.408343 2.157141 1.084037 2.147390 41 H 3.392901 3.871556 3.392100 2.144312 1.083296 42 H 8.614452 9.736276 9.781717 8.713148 7.445186 43 H 8.521176 9.748948 10.031009 9.146994 7.829181 31 32 33 34 35 31 C 0.000000 32 H 15.005348 0.000000 33 H 13.454615 4.167140 0.000000 34 H 10.011542 5.501299 6.077757 0.000000 35 H 9.873920 7.869384 6.987431 4.191544 0.000000 36 H 8.643787 6.864475 4.862442 3.962563 5.182887 37 H 6.622291 9.744617 9.769653 5.004012 7.564108 38 H 4.582561 11.780693 11.258233 6.901316 8.593251 39 H 2.675823 14.044514 13.147152 9.023465 9.926605 40 H 2.676234 13.175324 11.214361 8.458022 7.790415 41 H 4.595438 10.706491 8.908512 6.115675 5.977688 42 H 11.089944 5.196069 2.573694 4.785780 6.274897 43 H 11.395295 4.810044 3.531812 4.753317 7.328381 36 37 38 39 40 36 H 0.000000 37 H 5.552300 0.000000 38 H 6.594297 2.276832 0.000000 39 H 8.315314 4.704728 2.453411 0.000000 40 H 6.585451 6.322837 4.956689 4.303572 0.000000 41 H 4.188481 4.778240 4.296532 4.955457 2.475048 42 H 2.492562 7.491448 8.827726 10.691573 8.991485 43 H 3.230381 6.973040 8.524881 10.600805 9.603464 41 42 43 41 H 0.000000 42 H 6.651275 0.000000 43 H 7.229084 1.775617 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258045 0.0643675 0.0619965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2636990299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2295463794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000078 0.000190 -0.000800 Rot= 1.000000 -0.000015 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3275 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2654 638. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464407 A.U. after 11 cycles NFock= 11 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 0.000016673 0.000001878 -0.000020703 2 9 -0.000004503 -0.000002298 0.000002559 3 9 0.000000261 -0.000001536 -0.000003472 4 8 0.000029941 -0.000018010 0.000023634 5 1 0.000001288 0.000002281 0.000001982 6 7 0.000010502 -0.000003196 -0.000002989 7 7 -0.000038886 0.000028587 -0.000001794 8 7 0.000048607 -0.000027909 -0.000004101 9 7 -0.000016141 -0.000002698 -0.000006816 10 7 -0.008278974 0.011916695 0.026494685 11 6 0.000013246 -0.000010010 0.000002994 12 6 -0.000015571 0.000009172 0.000004881 13 6 0.000007637 -0.000017940 0.000056129 14 6 -0.000084221 0.000065454 -0.000099408 15 6 0.000015277 0.000031766 0.000020024 16 6 0.000013184 -0.000020660 -0.000017947 17 6 0.000010045 -0.000000547 -0.000012581 18 6 -0.000009072 -0.000003469 -0.000017190 19 6 -0.000003659 0.000002232 0.000005491 20 6 -0.000013949 0.000003375 0.000012114 21 6 0.000015809 -0.000047348 0.000048298 22 6 -0.000005922 -0.000002938 -0.000021422 23 6 0.000004297 0.000014750 0.000004125 24 6 0.000001920 -0.000025514 -0.000003791 25 6 -0.000022500 0.000030929 0.000064517 26 6 0.000069888 -0.000002671 -0.000105030 27 6 0.000026181 0.000321323 0.000043499 28 6 0.000219855 -0.000297954 -0.000646290 29 6 -0.000117444 -0.000204733 0.000234855 30 6 -0.000013978 -0.000081104 -0.000091783 31 6 0.008086850 -0.011657124 -0.025935820 32 1 -0.000001653 0.000005669 -0.000002371 33 1 -0.000007006 0.000006731 -0.000002305 34 1 -0.000004205 0.000002152 0.000013856 35 1 0.000001674 -0.000000311 0.000009526 36 1 0.000036049 -0.000021035 -0.000014619 37 1 0.000000177 0.000004121 0.000000920 38 1 0.000003908 -0.000010070 -0.000016968 39 1 0.000000209 -0.000004231 0.000011864 40 1 -0.000002290 0.000008636 0.000006194 41 1 0.000008081 -0.000009259 -0.000010428 42 1 -0.000009986 0.000011716 -0.000016287 43 1 0.000008400 0.000005096 -0.000008035 ------------------------------------------------------------------- Cartesian Forces: Max 0.026494685 RMS 0.003722263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208287 RMS 0.001967052 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329806 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53847 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R5 1.84822 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59845 0.00000 0.00000 0.00000 0.00000 2.59845 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74557 0.00001 0.00000 0.00001 0.00001 2.74558 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86829 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98271 -0.00002 0.00000 -0.00003 -0.00003 2.98268 R22 2.77194 0.00000 0.00000 0.00000 0.00000 2.77194 R23 2.78929 -0.00000 0.00000 -0.00000 -0.00000 2.78929 R24 2.77217 -0.00000 0.00000 -0.00001 -0.00001 2.77216 R25 2.99865 0.00001 0.00000 0.00002 0.00002 2.99867 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73218 -0.00000 0.00000 -0.00000 -0.00000 2.73218 R29 2.55883 0.00000 0.00000 0.00000 0.00000 2.55883 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53096 0.00000 0.00000 0.00000 0.00000 2.53096 R32 2.79175 0.00001 0.00000 0.00001 0.00001 2.79176 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64550 -0.00022 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04832 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55428 A2 1.86642 -0.00000 0.00000 -0.00000 -0.00000 1.86641 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79372 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09507 0.00000 0.00000 0.00001 0.00001 2.09508 A7 2.27736 -0.00000 0.00000 -0.00001 -0.00001 2.27735 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94939 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15906 -0.00000 0.00000 -0.00001 -0.00001 2.15905 A11 2.12389 0.00000 0.00000 0.00001 0.00001 2.12389 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21306 -0.00000 0.00000 -0.00000 -0.00000 2.21306 A14 2.14409 0.00000 0.00000 0.00000 0.00000 2.14410 A15 1.92390 0.00000 0.00000 0.00001 0.00001 1.92391 A16 1.89069 -0.00001 0.00000 -0.00002 -0.00002 1.89067 A17 1.90540 -0.00001 0.00000 -0.00001 -0.00001 1.90539 A18 1.96293 0.00000 0.00000 0.00001 0.00001 1.96293 A19 1.87505 0.00000 0.00000 0.00001 0.00001 1.87506 A20 1.90525 0.00000 0.00000 0.00001 0.00001 1.90526 A21 1.97569 -0.00001 0.00000 -0.00001 -0.00001 1.97567 A22 2.00326 0.00001 0.00000 0.00002 0.00002 2.00327 A23 2.00850 -0.00000 0.00000 -0.00000 -0.00000 2.00849 A24 2.11353 0.00000 0.00000 0.00001 0.00001 2.11353 A25 2.11414 -0.00001 0.00000 -0.00001 -0.00001 2.11412 A26 2.02343 -0.00000 0.00000 -0.00001 -0.00001 2.02342 A27 2.16536 0.00000 0.00000 0.00000 0.00000 2.16536 A28 1.95419 0.00000 0.00000 0.00000 0.00000 1.95419 A29 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A30 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A36 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 A37 2.04540 0.00000 0.00000 0.00000 0.00000 2.04541 A38 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16494 -0.00000 0.00000 -0.00001 -0.00001 2.16493 A40 2.11418 -0.00000 0.00000 -0.00000 -0.00000 2.11418 A41 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05774 A42 2.10978 0.00000 0.00000 0.00000 0.00000 2.10978 A43 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A44 2.19284 0.00002 0.00000 0.00003 0.00003 2.19287 A45 2.02699 -0.00002 0.00000 -0.00003 -0.00003 2.02696 A46 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A47 1.92567 0.00000 0.00000 0.00000 0.00000 1.92567 A48 1.94681 0.00000 0.00000 0.00001 0.00001 1.94682 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19528 0.00001 0.00000 0.00001 0.00001 2.19530 A51 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10207 -0.00000 0.00000 -0.00001 -0.00001 2.10206 A54 2.24932 -0.00001 0.00000 -0.00002 -0.00002 2.24930 A55 1.99703 -0.00003 0.00000 -0.00004 -0.00004 1.99699 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07826 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11817 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07710 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10278 -0.00001 0.00000 -0.00002 -0.00002 2.10276 A63 2.07284 0.00002 0.00000 0.00003 0.00003 2.07287 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08858 A65 2.09890 -0.00003 0.00000 -0.00005 -0.00005 2.09885 A66 2.09581 -0.00004 0.00000 -0.00007 -0.00007 2.09574 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09714 A68 2.09246 0.00003 0.00000 0.00004 0.00004 2.09250 A69 2.09349 0.00003 0.00000 0.00005 0.00005 2.09354 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09563 -0.00004 0.00000 -0.00007 -0.00007 2.09556 A72 2.09932 -0.00003 0.00000 -0.00005 -0.00005 2.09926 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10778 A74 2.08015 -0.00001 0.00000 -0.00002 -0.00002 2.08013 A75 2.09524 0.00002 0.00000 0.00003 0.00003 2.09527 A76 3.14192 -0.00002 0.00000 -0.00004 -0.00004 3.14188 A77 3.14090 0.00004 0.00000 0.00006 0.00006 3.14096 D1 0.00668 -0.00001 0.00000 -0.00001 -0.00001 0.00667 D2 3.13263 -0.00001 0.00000 -0.00001 -0.00001 3.13262 D3 -0.00763 0.00000 0.00000 0.00001 0.00001 -0.00762 D4 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D5 -0.84776 -0.00001 0.00000 -0.00002 -0.00002 -0.84778 D6 1.67873 -0.00000 0.00000 -0.00000 -0.00000 1.67873 D7 2.90045 0.00001 0.00000 0.00002 0.00002 2.90047 D8 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00794 D9 3.13472 -0.00001 0.00000 -0.00001 -0.00001 3.13471 D10 0.00680 0.00001 0.00000 0.00001 0.00001 0.00682 D11 -3.13307 0.00000 0.00000 0.00001 0.00001 -3.13306 D12 -0.00107 0.00002 0.00000 0.00003 0.00003 -0.00105 D13 3.11759 0.00000 0.00000 0.00001 0.00001 3.11760 D14 0.00570 -0.00001 0.00000 -0.00002 -0.00002 0.00568 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00384 -0.00002 0.00000 -0.00003 -0.00003 -0.00387 D17 3.13611 -0.00001 0.00000 -0.00002 -0.00002 3.13609 D18 -3.11933 -0.00000 0.00000 -0.00001 -0.00001 -3.11933 D19 0.02062 0.00000 0.00000 0.00000 0.00000 0.02062 D20 -0.84347 0.00001 0.00000 0.00002 0.00002 -0.84345 D21 -2.99800 0.00001 0.00000 0.00002 0.00002 -2.99798 D22 1.21228 0.00002 0.00000 0.00003 0.00003 1.21230 D23 2.26969 0.00000 0.00000 0.00000 0.00000 2.26969 D24 0.11516 -0.00000 0.00000 -0.00000 -0.00000 0.11516 D25 -1.95775 0.00000 0.00000 0.00001 0.00001 -1.95774 D26 -0.00374 0.00001 0.00000 0.00001 0.00001 -0.00373 D27 -3.13066 0.00001 0.00000 0.00001 0.00001 -3.13065 D28 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17823 0.00001 0.00000 0.00002 0.00002 1.17825 D31 -1.30498 -0.00000 0.00000 -0.00000 -0.00000 -1.30498 D32 -2.61090 -0.00001 0.00000 -0.00002 -0.00002 -2.61092 D33 -2.99306 0.00001 0.00000 0.00001 0.00001 -2.99305 D34 0.80692 -0.00001 0.00000 -0.00002 -0.00002 0.80691 D35 -0.49900 -0.00002 0.00000 -0.00003 -0.00003 -0.49903 D36 -0.89615 0.00002 0.00000 0.00003 0.00003 -0.89612 D37 2.90383 0.00000 0.00000 0.00000 0.00000 2.90383 D38 1.59791 -0.00001 0.00000 -0.00002 -0.00002 1.59789 D39 -0.03264 -0.00000 0.00000 -0.00001 -0.00001 -0.03265 D40 -2.58427 0.00000 0.00000 0.00000 0.00000 -2.58427 D41 2.44098 0.00000 0.00000 0.00001 0.00001 2.44099 D42 -0.11065 0.00001 0.00000 0.00001 0.00001 -0.11063 D43 0.08298 -0.00002 0.00000 -0.00004 -0.00004 0.08294 D44 2.67965 -0.00002 0.00000 -0.00003 -0.00003 2.67962 D45 -2.39982 0.00000 0.00000 0.00001 0.00001 -2.39982 D46 0.19684 0.00001 0.00000 0.00002 0.00002 0.19686 D47 -2.87326 0.00001 0.00000 0.00001 0.00001 -2.87325 D48 0.28415 0.00001 0.00000 0.00001 0.00001 0.28416 D49 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25174 D50 2.90567 0.00000 0.00000 0.00001 0.00001 2.90568 D51 2.31243 0.00001 0.00000 0.00001 0.00001 2.31244 D52 -0.81335 0.00001 0.00000 0.00001 0.00001 -0.81333 D53 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D54 3.06293 -0.00000 0.00000 -0.00001 -0.00001 3.06293 D55 -2.55547 0.00000 0.00000 0.00001 0.00001 -2.55546 D56 0.49115 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16954 0.00000 0.00000 0.00000 0.00000 1.16954 D58 -2.06702 -0.00000 0.00000 -0.00000 -0.00000 -2.06703 D59 -0.23715 -0.00002 0.00000 -0.00003 -0.00003 -0.23717 D60 -2.57362 -0.00002 0.00000 -0.00004 -0.00004 -2.57366 D61 2.28081 -0.00001 0.00000 -0.00002 -0.00002 2.28079 D62 -0.05567 -0.00002 0.00000 -0.00003 -0.00003 -0.05570 D63 3.12841 0.00000 0.00000 0.00001 0.00001 3.12841 D64 -0.20717 -0.00000 0.00000 -0.00000 -0.00000 -0.20717 D65 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D66 2.91844 -0.00001 0.00000 -0.00001 -0.00001 2.91843 D67 -2.85057 -0.00001 0.00000 -0.00001 -0.00001 -2.85058 D68 0.45747 0.00000 0.00000 0.00000 0.00000 0.45748 D69 0.48147 -0.00000 0.00000 -0.00000 -0.00000 0.48146 D70 -2.49367 0.00001 0.00000 0.00001 0.00001 -2.49366 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71533 -0.00001 0.00000 -0.00001 -0.00001 2.71532 D73 2.79733 -0.00001 0.00000 -0.00001 -0.00001 2.79732 D74 -0.24646 -0.00000 0.00000 -0.00000 -0.00000 -0.24646 D75 -0.05601 0.00001 0.00000 0.00002 0.00002 -0.05599 D76 3.06908 0.00001 0.00000 0.00002 0.00002 3.06910 D77 1.28153 0.00001 0.00000 0.00001 0.00001 1.28155 D78 -1.87656 0.00001 0.00000 0.00001 0.00001 -1.87654 D79 -2.67366 0.00001 0.00000 0.00002 0.00002 -2.67364 D80 0.45143 0.00001 0.00000 0.00002 0.00002 0.45145 D81 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D83 -3.12290 0.00000 0.00000 0.00000 0.00000 -3.12290 D84 0.00899 0.00000 0.00000 0.00000 0.00000 0.00900 D85 -2.96021 0.00001 0.00000 0.00002 0.00002 -2.96018 D86 0.18206 0.00001 0.00000 0.00002 0.00002 0.18208 D87 0.19149 0.00001 0.00000 0.00002 0.00002 0.19151 D88 -2.94943 0.00001 0.00000 0.00002 0.00002 -2.94941 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02128 -0.00000 0.00000 -0.00000 -0.00000 0.02127 D91 0.00864 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13406 0.00000 0.00000 0.00001 0.00001 3.13407 D94 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D95 -0.00688 0.00000 0.00000 0.00001 0.00001 -0.00687 D96 3.13622 -0.00000 0.00000 -0.00001 -0.00001 3.13621 D97 -0.00451 -0.00000 0.00000 -0.00001 -0.00001 -0.00452 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12532 -0.00000 0.00000 -0.00000 -0.00000 3.12531 D100 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01049 D101 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D102 -3.14003 0.00000 0.00000 0.00001 0.00001 -3.14003 D103 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D105 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D109 0.00102 -0.00001 0.00000 -0.00001 -0.00001 0.00101 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.13890 -0.00000 0.00000 -0.00001 -0.00001 -3.13890 D112 0.00119 0.00000 0.00000 0.00001 0.00001 0.00119 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044263 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-4.919381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723502 5.242798 7.312611 2 9 0 -1.079868 8.008413 3.876363 3 9 0 3.941265 9.709965 4.071924 4 8 0 3.115919 5.632749 4.851437 5 1 0 3.285486 5.417805 3.912506 6 7 0 5.204006 7.490583 0.929041 7 7 0 4.352225 6.049971 2.435905 8 7 0 4.957349 7.086685 3.063635 9 7 0 2.066509 7.505125 8.474313 10 7 0 -0.537270 9.415729 15.390566 11 6 0 4.523971 6.341288 1.159016 12 6 0 5.454368 7.932702 2.150842 13 6 0 4.961218 7.156035 4.514870 14 6 0 3.563247 6.916878 5.055527 15 6 0 2.448526 8.029686 4.954034 16 6 0 1.092602 7.555977 4.613842 17 6 0 0.153103 8.429669 4.203141 18 6 0 0.392972 9.848657 4.342064 19 6 0 1.682046 10.262832 4.325845 20 6 0 2.690554 9.393578 4.471113 21 6 0 3.117364 7.539082 6.306803 22 6 0 2.336310 6.872661 7.369043 23 6 0 1.064081 5.466771 8.878905 24 6 0 1.344774 6.720901 9.346320 25 6 0 0.942872 7.281990 10.651000 26 6 0 0.400758 6.472167 11.656988 27 6 0 0.017595 7.014192 12.873161 28 6 0 0.178706 8.385678 13.101955 29 6 0 0.725570 9.204586 12.108090 30 6 0 1.103273 8.651310 10.894653 31 6 0 -0.214841 8.951994 14.360892 32 1 0 4.145952 5.701333 0.375122 33 1 0 5.978058 8.838707 2.416028 34 1 0 0.857533 6.504321 4.711754 35 1 0 -0.448639 10.485826 4.608994 36 1 0 3.761061 8.313230 6.711590 37 1 0 0.505981 4.674655 9.356064 38 1 0 0.283650 5.405614 11.500992 39 1 0 -0.399980 6.379816 13.646520 40 1 0 0.851010 10.266318 12.287381 41 1 0 1.526952 9.279511 10.120444 42 1 0 5.360543 8.122041 4.809534 43 1 0 5.604684 6.366165 4.910173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226405 0.000000 3 F 5.947782 5.305215 0.000000 4 O 2.854516 4.919266 4.232320 0.000000 5 H 3.745815 5.076305 4.344894 0.978032 0.000000 6 N 7.610284 6.960024 4.049431 4.816311 4.108309 7 N 5.598569 5.951306 4.030013 2.745418 1.928190 8 N 5.649025 6.161015 2.988424 2.949751 2.510153 9 N 2.566189 5.594116 5.268497 4.210972 5.162644 10 N 9.368981 11.612572 12.176022 11.778368 12.741378 11 C 6.849528 6.447193 4.491388 4.014799 3.157273 12 C 6.913668 6.758654 3.023029 4.248687 3.759285 13 C 4.687284 6.134245 2.785510 2.416362 2.488446 14 C 3.358814 4.913287 2.985249 1.375042 1.905484 15 C 3.722270 3.689362 2.414482 2.490230 2.933804 16 C 3.610013 2.338418 3.612232 2.801619 3.142036 17 C 4.721346 1.343301 4.000819 4.125691 4.355183 18 C 5.639894 2.402630 3.561263 5.044579 5.308824 19 C 5.841509 3.593411 2.339703 4.875439 5.120172 20 C 5.122331 4.060603 1.350456 3.803868 4.058665 21 C 2.868348 4.872788 3.222767 2.398374 3.203239 22 C 1.742174 5.015877 4.636504 2.912646 3.868486 23 C 1.714140 6.006820 7.027798 4.523061 5.440786 24 C 2.542478 6.120212 6.595114 4.952272 5.915298 25 C 3.989051 7.107381 7.626904 6.409138 7.373624 26 C 4.704743 8.067864 8.975061 7.375109 8.331286 27 C 6.080104 9.117854 10.006205 8.709537 9.670620 28 C 6.766136 9.318684 9.871780 9.180244 10.144275 29 C 6.299861 8.511860 8.670413 8.433907 9.384054 30 C 4.983338 7.378063 7.464890 7.048610 7.997999 31 C 8.197169 10.562384 11.122527 10.608538 11.572016 32 H 7.362559 6.700038 5.456865 4.593808 3.651559 33 H 7.416760 7.255087 2.765792 4.939759 4.603473 34 H 3.017582 2.591080 4.493878 2.424759 2.777457 35 H 6.286262 2.659469 4.490174 6.026376 6.333532 36 H 3.733687 5.618364 2.991852 3.325861 4.055185 37 H 2.445577 6.607268 8.067073 5.293523 6.157129 38 H 4.431954 8.171212 9.332558 7.231177 8.160655 39 H 6.776458 9.928269 11.027655 9.501217 10.452710 40 H 7.123576 8.920294 8.795052 9.049477 9.978642 41 H 4.921138 6.884747 6.526774 6.601978 7.519554 42 H 5.271006 6.508657 2.253868 3.352114 3.524686 43 H 4.700770 6.960530 3.827614 2.595246 2.696926 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186428 1.354620 0.000000 9 N 8.171612 6.618485 6.148780 0.000000 10 N 15.678143 14.249868 13.695566 7.633127 0.000000 11 C 1.355070 1.320912 2.090694 7.804307 15.414453 12 C 1.323234 2.200149 1.340136 7.186564 14.607854 13 C 3.609576 2.432354 1.452897 4.917153 12.394368 14 C 4.477624 2.869919 2.437209 3.778142 11.396119 15 C 4.907532 3.726166 3.279795 3.579591 10.943368 16 C 5.521384 4.199596 4.190423 3.981749 11.056806 17 C 6.092064 5.139913 5.116919 4.770620 11.251996 18 C 6.352581 5.808540 5.486020 5.036701 11.096044 19 C 5.623864 5.333847 4.733783 4.996254 11.316846 20 C 4.741846 4.252403 3.527196 4.470045 11.386562 21 C 5.768601 4.327376 3.756108 2.409056 9.969599 22 C 7.076662 5.392270 5.045016 1.301701 8.892103 23 C 9.188859 7.257014 7.183246 2.307258 7.782052 24 C 9.291753 7.566290 7.256489 1.377063 6.880196 25 C 10.616839 8.979384 8.586168 2.459739 5.404364 26 C 11.798187 10.040952 9.746070 3.737800 4.846036 27 C 13.030266 11.342621 10.983316 4.877389 3.523150 28 C 13.199798 11.689243 11.193332 5.074864 2.609860 29 C 12.164101 10.800712 10.207626 4.229730 3.523350 30 C 10.838668 9.427251 8.867176 2.845981 4.846540 31 C 14.557276 13.095234 12.564194 6.476867 1.174410 32 H 2.151214 2.100220 3.131400 8.554219 16.161463 33 H 2.151215 3.228123 2.128573 7.333586 14.530006 34 H 5.845807 4.195091 4.456898 4.076774 11.156111 35 H 7.380105 6.888209 6.570161 5.491015 10.834909 36 H 6.016371 4.873735 4.030272 2.575216 9.747604 37 H 10.050653 8.035775 8.076338 3.350267 7.744764 38 H 11.845808 9.957123 9.790733 4.092348 5.646567 39 H 13.941762 12.180727 11.882680 5.839658 3.503901 40 H 12.476585 11.273317 10.585348 4.862213 3.504366 41 H 10.059964 8.801376 8.147064 2.479781 5.661604 42 H 3.934650 3.308216 2.069466 4.966071 12.182614 43 H 4.156233 2.791171 2.085160 5.149662 12.524460 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480912 2.536738 0.000000 14 C 4.054268 3.611846 1.517837 0.000000 15 C 4.643309 4.111250 2.696248 1.578368 0.000000 16 C 5.018524 5.023275 3.890494 2.589908 1.476029 17 C 5.721234 5.706340 4.983703 3.826772 2.448018 18 C 6.284789 5.838670 5.305559 4.376643 2.812199 19 C 5.786523 4.938680 4.521161 3.907271 2.443165 20 C 4.862908 3.893133 3.188170 2.690200 1.466966 21 C 5.469274 4.784196 2.599528 1.466847 1.586828 22 C 6.605501 6.170542 3.888026 2.619100 2.680218 23 C 8.504839 8.403705 6.089835 4.792375 4.887723 24 C 8.791094 8.374493 6.050696 4.834350 4.714167 25 C 10.188569 9.645191 7.335875 6.189426 5.939821 26 C 11.279425 10.864573 8.501489 7.333375 7.179751 27 C 12.569065 12.056960 9.711877 8.584668 8.345851 28 C 12.872243 12.164073 9.905679 8.851977 8.465662 29 C 11.937694 11.096216 8.932764 7.938808 7.451811 30 C 10.574497 9.792990 7.604027 6.569256 6.122669 31 C 14.267503 13.500527 11.267707 10.247218 9.820039 32 H 1.080246 3.137538 4.462996 4.870656 5.410076 33 H 3.151435 1.079546 2.875845 4.060996 4.421943 34 H 5.107963 5.452471 4.159775 2.758491 2.217363 35 H 7.335284 6.885235 6.353183 5.388137 3.813822 36 H 5.941520 4.879806 2.757727 2.175195 2.211820 37 H 9.279736 9.328270 7.031610 5.733154 5.865798 38 H 11.216607 10.979426 8.587754 7.388078 7.378015 39 H 13.423282 12.993669 10.617532 9.476326 9.294911 40 H 12.358681 11.374801 9.326286 8.418711 7.831511 41 H 9.895577 8.986269 6.908385 5.948269 5.394734 42 H 4.146952 2.667076 1.086027 2.177890 2.917063 43 H 3.903810 3.176561 1.092798 2.119405 3.567992 16 17 18 19 20 16 C 0.000000 17 C 1.347097 0.000000 18 C 2.412411 1.445809 0.000000 19 C 2.785220 2.390232 1.354074 0.000000 20 C 2.439385 2.727561 2.345770 1.339327 0.000000 21 C 2.639330 3.742377 4.076352 3.661031 2.644064 22 C 3.099172 4.148928 4.668589 4.602432 3.857267 23 C 4.749354 5.609939 6.343047 6.641870 6.123222 24 C 4.812203 5.549077 5.977572 6.153389 5.720312 25 C 6.045227 6.596650 6.833217 7.031315 6.760488 26 C 7.159553 7.710576 8.056604 8.352036 8.087930 27 C 8.346588 8.785851 8.997484 9.294120 9.132392 28 C 8.577393 8.898960 8.883801 9.099662 9.045257 29 C 7.682212 7.963444 7.799783 7.911894 7.887984 30 C 6.375614 6.762269 6.698850 6.788315 6.658250 31 C 9.932939 10.177825 10.077220 10.296536 10.317173 32 H 5.543410 6.167689 6.857243 6.518153 5.703332 33 H 5.508490 6.106650 5.993563 4.912357 3.916495 34 H 1.082047 2.112315 3.396627 3.867189 3.430114 35 H 3.310508 2.180503 1.088828 2.160953 3.326643 36 H 3.477737 4.395820 4.395022 3.716858 2.707928 37 H 5.579858 6.385709 7.205780 7.610122 7.134658 38 H 7.260255 7.900670 8.426319 8.776720 8.433045 39 H 9.230408 9.679112 9.961653 10.309589 10.140130 40 H 8.141715 8.319573 7.969461 8.004792 8.077106 41 H 5.786354 6.133854 5.916039 5.879485 5.769048 42 H 4.309762 5.251646 5.279820 4.283490 2.976605 43 H 4.675720 5.871770 6.293842 5.559905 4.224944 21 22 23 24 25 21 C 0.000000 22 C 1.477334 0.000000 23 C 3.889236 2.423794 0.000000 24 C 3.612501 2.217161 1.367519 0.000000 25 C 4.864829 3.588936 2.539691 1.475986 0.000000 26 C 6.094484 4.721571 3.027964 2.508430 1.400611 27 C 7.280188 5.974260 4.409504 3.779686 2.421952 28 C 7.451612 6.309577 5.209420 4.270362 2.794505 29 C 6.492266 5.521859 4.951110 3.765565 2.422129 30 C 5.132444 4.136895 3.769093 2.486390 1.400047 31 C 8.829964 7.727740 6.620771 5.705796 4.229955 32 H 6.294455 7.318589 9.048054 9.453492 10.878965 33 H 5.001072 6.454457 8.791240 8.601242 9.777077 34 H 2.953261 3.063273 4.299339 4.665138 5.990551 35 H 4.927701 5.331864 6.761019 6.311359 6.979019 36 H 1.085128 2.130117 4.480322 3.913535 4.952232 37 H 4.931760 3.482756 1.080095 2.211513 2.943794 38 H 6.289771 4.841347 2.736449 2.738353 2.162833 39 H 8.221134 6.865631 5.070234 4.653195 3.404454 40 H 6.952805 6.157360 5.890566 4.632885 3.404761 41 H 4.483565 3.744087 4.036416 2.679354 2.147727 42 H 2.759259 4.154278 6.486126 6.218684 7.371854 43 H 3.084327 4.121268 6.097280 6.160526 7.451733 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399742 0.000000 29 C 2.788389 2.425776 1.399085 0.000000 30 C 2.413161 2.788071 2.407813 1.386075 0.000000 31 C 3.720162 2.454067 1.435450 2.454240 3.720571 32 H 11.912228 13.227544 13.598420 12.713550 11.341111 33 H 11.049983 12.174054 12.166624 11.029894 9.781908 34 H 6.960313 8.220342 8.625299 7.874937 6.549671 35 H 8.155069 8.975860 8.771235 7.697842 6.729293 36 H 6.256046 7.325708 7.326342 6.255473 4.967510 37 H 2.921707 4.252284 5.283039 5.304917 4.305554 38 H 1.084243 2.130999 3.384506 3.872474 3.402054 39 H 2.146613 1.083922 2.157525 3.407779 3.871979 40 H 3.872429 3.407938 2.156926 1.084046 2.147459 41 H 3.392707 3.871341 3.392066 2.144427 1.083301 42 H 8.614475 9.736350 9.781881 8.713427 7.445345 43 H 8.521244 9.749087 10.031200 9.147262 7.829342 31 32 33 34 35 31 C 0.000000 32 H 15.006169 0.000000 33 H 13.455282 4.167136 0.000000 34 H 10.012341 5.501351 6.077786 0.000000 35 H 9.874554 7.869392 6.987456 4.191543 0.000000 36 H 8.644515 6.864472 4.862412 3.962571 5.182920 37 H 6.622954 9.744783 9.769701 5.004087 7.564105 38 H 4.583048 11.780909 11.258285 6.901468 8.593279 39 H 2.675950 14.044780 13.147222 9.023684 9.926659 40 H 2.676366 13.175647 11.214647 8.458298 7.790693 41 H 4.595924 10.706718 8.908685 6.115859 5.977812 42 H 11.090635 5.196063 2.573675 4.785779 6.274895 43 H 11.396030 4.810051 3.531803 4.753304 7.328373 36 37 38 39 40 36 H 0.000000 37 H 5.552298 0.000000 38 H 6.594315 2.276938 0.000000 39 H 8.315383 4.704928 2.453509 0.000000 40 H 6.585773 6.322844 4.956486 4.303154 0.000000 41 H 4.188702 4.778216 4.296369 4.955251 2.475138 42 H 2.492532 7.491474 8.827765 10.691646 8.991775 43 H 3.230342 6.973086 8.524961 10.600940 9.603740 41 42 43 41 H 0.000000 42 H 6.651460 0.000000 43 H 7.229274 1.775622 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257228 0.0643103 0.0619439 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3913450519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3572026499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000096 -0.000173 0.000785 Rot= 1.000000 0.000014 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1226. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2684 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2496. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1880 5. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452139 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009651 -0.000004296 0.000024428 2 9 0.000002681 -0.000000027 0.000004331 3 9 -0.000004611 -0.000003197 -0.000002554 4 8 0.000024058 -0.000015663 0.000031432 5 1 0.000001095 -0.000000096 -0.000001852 6 7 0.000009968 -0.000002410 -0.000000548 7 7 -0.000037968 0.000025157 0.000000321 8 7 0.000043191 -0.000025932 -0.000001583 9 7 -0.000015771 0.000015903 -0.000007577 10 7 0.009155171 -0.013168949 -0.029198818 11 6 0.000011633 -0.000009234 0.000002895 12 6 -0.000012582 0.000009636 0.000002896 13 6 0.000011669 -0.000016621 0.000052073 14 6 -0.000080904 0.000059353 -0.000104960 15 6 0.000018483 0.000021115 0.000032010 16 6 0.000006192 -0.000020815 -0.000016630 17 6 0.000005061 -0.000006516 -0.000014813 18 6 -0.000006388 0.000003110 -0.000015801 19 6 -0.000003303 -0.000009260 0.000004479 20 6 -0.000009748 0.000019515 0.000009885 21 6 0.000013765 -0.000037108 0.000046718 22 6 -0.000010701 0.000035479 0.000023004 23 6 -0.000000456 -0.000021609 -0.000009228 24 6 0.000016104 0.000020160 0.000012905 25 6 0.000014793 -0.000033072 -0.000076463 26 6 -0.000030286 -0.000007747 0.000137375 27 6 -0.000056566 -0.000357396 -0.000058978 28 6 -0.000214695 0.000314987 0.000728277 29 6 0.000153639 0.000214654 -0.000253717 30 6 -0.000042438 0.000102262 0.000081948 31 6 -0.008972922 0.012890851 0.028567561 32 1 -0.000001647 0.000005121 -0.000001776 33 1 -0.000006701 0.000006440 -0.000002036 34 1 -0.000005089 0.000001824 0.000011321 35 1 0.000001968 -0.000001537 0.000010007 36 1 0.000033258 -0.000021637 -0.000011276 37 1 -0.000001198 -0.000002729 0.000000016 38 1 -0.000004994 0.000009416 0.000014184 39 1 0.000009115 0.000002394 -0.000007823 40 1 -0.000002681 -0.000011600 -0.000004327 41 1 0.000001407 0.000003911 0.000014107 42 1 -0.000009809 0.000010662 -0.000014923 43 1 0.000007858 0.000005500 -0.000006491 ------------------------------------------------------------------- Cartesian Forces: Max 0.029198818 RMS 0.004104865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313391 RMS 0.002169241 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329678 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55199 -0.00000 0.00000 -0.00001 -0.00001 2.55199 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59845 0.00000 0.00000 0.00001 0.00001 2.59846 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74558 -0.00000 0.00000 -0.00000 -0.00000 2.74558 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98268 -0.00001 0.00000 -0.00002 -0.00002 2.98266 R22 2.77194 -0.00000 0.00000 -0.00000 -0.00000 2.77194 R23 2.78929 0.00000 0.00000 0.00001 0.00001 2.78930 R24 2.77216 0.00000 0.00000 0.00001 0.00001 2.77217 R25 2.99867 0.00000 0.00000 0.00001 0.00001 2.99868 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73218 0.00000 0.00000 0.00000 0.00000 2.73219 R29 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53096 -0.00000 0.00000 -0.00001 -0.00001 2.53095 R32 2.79176 -0.00001 0.00000 -0.00002 -0.00002 2.79174 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00001 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64550 R42 2.04832 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55428 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86641 0.00000 0.00000 0.00000 0.00000 1.86641 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A7 2.27735 0.00000 0.00000 0.00000 0.00000 2.27736 A8 1.94939 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15905 -0.00000 0.00000 -0.00000 -0.00000 2.15905 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21306 -0.00000 0.00000 -0.00000 -0.00000 2.21306 A14 2.14410 0.00000 0.00000 0.00000 0.00000 2.14410 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89067 -0.00000 0.00000 -0.00001 -0.00001 1.89066 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90539 A18 1.96293 0.00001 0.00000 0.00001 0.00001 1.96294 A19 1.87506 0.00001 0.00000 0.00001 0.00001 1.87506 A20 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A21 1.97567 -0.00001 0.00000 -0.00001 -0.00001 1.97566 A22 2.00327 0.00001 0.00000 0.00001 0.00001 2.00328 A23 2.00849 -0.00000 0.00000 -0.00001 -0.00001 2.00849 A24 2.11353 0.00001 0.00000 0.00002 0.00002 2.11355 A25 2.11412 -0.00000 0.00000 -0.00001 -0.00001 2.11412 A26 2.02342 -0.00001 0.00000 -0.00001 -0.00001 2.02341 A27 2.16536 0.00001 0.00000 0.00001 0.00001 2.16537 A28 1.95419 0.00000 0.00000 0.00000 0.00000 1.95419 A29 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A36 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 A37 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16492 A40 2.11418 0.00000 0.00000 0.00001 0.00001 2.11418 A41 2.05774 -0.00000 0.00000 -0.00000 -0.00000 2.05774 A42 2.10978 0.00000 0.00000 0.00001 0.00001 2.10979 A43 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A44 2.19287 -0.00000 0.00000 -0.00000 -0.00000 2.19286 A45 2.02696 -0.00001 0.00000 -0.00001 -0.00001 2.02695 A46 2.12892 -0.00001 0.00000 -0.00001 -0.00001 2.12891 A47 1.92567 0.00000 0.00000 0.00001 0.00001 1.92568 A48 1.94682 0.00001 0.00000 0.00001 0.00001 1.94683 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19530 -0.00001 0.00000 -0.00002 -0.00002 2.19528 A51 2.09546 0.00001 0.00000 0.00001 0.00001 2.09547 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10206 0.00001 0.00000 0.00001 0.00001 2.10207 A54 2.24930 0.00001 0.00000 0.00001 0.00001 2.24931 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99703 A56 2.07826 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10276 0.00001 0.00000 0.00002 0.00002 2.10278 A63 2.07287 -0.00002 0.00000 -0.00003 -0.00003 2.07284 A64 2.08858 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09885 0.00004 0.00000 0.00006 0.00006 2.09891 A66 2.09574 0.00004 0.00000 0.00006 0.00006 2.09580 A67 2.09714 0.00006 0.00000 0.00010 0.00010 2.09724 A68 2.09250 -0.00004 0.00000 -0.00006 -0.00006 2.09244 A69 2.09354 -0.00003 0.00000 -0.00004 -0.00004 2.09350 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09556 0.00004 0.00000 0.00006 0.00006 2.09563 A72 2.09926 0.00004 0.00000 0.00006 0.00006 2.09932 A73 2.10778 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08013 0.00001 0.00000 0.00001 0.00001 2.08015 A75 2.09527 -0.00002 0.00000 -0.00002 -0.00002 2.09525 A76 3.14188 -0.00003 0.00000 -0.00004 -0.00004 3.14184 A77 3.14096 0.00003 0.00000 0.00004 0.00004 3.14100 D1 0.00667 -0.00001 0.00000 -0.00001 -0.00001 0.00666 D2 3.13262 -0.00001 0.00000 -0.00001 -0.00001 3.13261 D3 -0.00762 0.00001 0.00000 0.00001 0.00001 -0.00761 D4 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D5 -0.84778 -0.00001 0.00000 -0.00002 -0.00002 -0.84780 D6 1.67873 0.00000 0.00000 0.00001 0.00001 1.67873 D7 2.90047 0.00001 0.00000 0.00002 0.00002 2.90049 D8 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D9 3.13471 -0.00001 0.00000 -0.00001 -0.00001 3.13470 D10 0.00682 0.00001 0.00000 0.00001 0.00001 0.00683 D11 -3.13306 0.00000 0.00000 0.00001 0.00001 -3.13306 D12 -0.00105 0.00001 0.00000 0.00002 0.00002 -0.00103 D13 3.11760 0.00000 0.00000 0.00001 0.00001 3.11760 D14 0.00568 -0.00001 0.00000 -0.00001 -0.00001 0.00567 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00387 -0.00001 0.00000 -0.00002 -0.00002 -0.00389 D17 3.13609 -0.00001 0.00000 -0.00001 -0.00001 3.13608 D18 -3.11933 -0.00000 0.00000 -0.00000 -0.00000 -3.11934 D19 0.02062 0.00000 0.00000 0.00000 0.00000 0.02063 D20 -0.84345 0.00001 0.00000 0.00002 0.00002 -0.84343 D21 -2.99798 0.00001 0.00000 0.00002 0.00002 -2.99796 D22 1.21230 0.00001 0.00000 0.00002 0.00002 1.21232 D23 2.26969 0.00000 0.00000 0.00000 0.00000 2.26969 D24 0.11516 0.00000 0.00000 0.00000 0.00000 0.11516 D25 -1.95774 0.00000 0.00000 0.00000 0.00000 -1.95774 D26 -0.00373 0.00001 0.00000 0.00001 0.00001 -0.00372 D27 -3.13065 0.00001 0.00000 0.00001 0.00001 -3.13064 D28 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17825 0.00001 0.00000 0.00002 0.00002 1.17827 D31 -1.30498 -0.00000 0.00000 -0.00001 -0.00001 -1.30499 D32 -2.61092 -0.00001 0.00000 -0.00002 -0.00002 -2.61094 D33 -2.99305 0.00001 0.00000 0.00001 0.00001 -2.99304 D34 0.80691 -0.00001 0.00000 -0.00002 -0.00002 0.80689 D35 -0.49903 -0.00002 0.00000 -0.00003 -0.00003 -0.49906 D36 -0.89612 0.00002 0.00000 0.00002 0.00002 -0.89610 D37 2.90383 -0.00000 0.00000 -0.00000 -0.00000 2.90383 D38 1.59789 -0.00001 0.00000 -0.00001 -0.00001 1.59788 D39 -0.03265 -0.00001 0.00000 -0.00001 -0.00001 -0.03266 D40 -2.58427 -0.00001 0.00000 -0.00001 -0.00001 -2.58428 D41 2.44099 0.00000 0.00000 0.00000 0.00000 2.44099 D42 -0.11063 0.00001 0.00000 0.00001 0.00001 -0.11062 D43 0.08294 -0.00002 0.00000 -0.00003 -0.00003 0.08291 D44 2.67962 -0.00002 0.00000 -0.00003 -0.00003 2.67959 D45 -2.39982 0.00000 0.00000 0.00001 0.00001 -2.39981 D46 0.19686 0.00001 0.00000 0.00001 0.00001 0.19687 D47 -2.87325 0.00000 0.00000 0.00000 0.00000 -2.87325 D48 0.28416 0.00001 0.00000 0.00001 0.00001 0.28417 D49 -0.25174 0.00000 0.00000 0.00000 0.00000 -0.25173 D50 2.90568 0.00000 0.00000 0.00001 0.00001 2.90569 D51 2.31244 0.00001 0.00000 0.00001 0.00001 2.31245 D52 -0.81333 0.00001 0.00000 0.00001 0.00001 -0.81332 D53 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D54 3.06293 -0.00001 0.00000 -0.00001 -0.00001 3.06292 D55 -2.55546 0.00000 0.00000 0.00001 0.00001 -2.55545 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16954 0.00000 0.00000 0.00000 0.00000 1.16955 D58 -2.06703 -0.00000 0.00000 -0.00000 -0.00000 -2.06703 D59 -0.23717 -0.00001 0.00000 -0.00001 -0.00001 -0.23719 D60 -2.57366 -0.00002 0.00000 -0.00003 -0.00003 -2.57370 D61 2.28079 -0.00001 0.00000 -0.00001 -0.00001 2.28078 D62 -0.05570 -0.00002 0.00000 -0.00003 -0.00003 -0.05573 D63 3.12841 0.00000 0.00000 0.00001 0.00001 3.12842 D64 -0.20717 -0.00000 0.00000 -0.00000 -0.00000 -0.20717 D65 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D66 2.91843 -0.00000 0.00000 -0.00001 -0.00001 2.91843 D67 -2.85058 -0.00001 0.00000 -0.00001 -0.00001 -2.85059 D68 0.45748 0.00000 0.00000 0.00000 0.00000 0.45748 D69 0.48146 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49366 0.00001 0.00000 0.00001 0.00001 -2.49365 D71 -0.24880 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71532 -0.00001 0.00000 -0.00001 -0.00001 2.71531 D73 2.79732 -0.00001 0.00000 -0.00001 -0.00001 2.79731 D74 -0.24646 -0.00000 0.00000 -0.00000 -0.00000 -0.24647 D75 -0.05599 0.00002 0.00000 0.00002 0.00002 -0.05597 D76 3.06910 0.00002 0.00000 0.00002 0.00002 3.06913 D77 1.28155 0.00000 0.00000 0.00001 0.00001 1.28155 D78 -1.87654 0.00000 0.00000 0.00001 0.00001 -1.87654 D79 -2.67364 0.00001 0.00000 0.00002 0.00002 -2.67362 D80 0.45145 0.00002 0.00000 0.00002 0.00002 0.45148 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13928 -0.00001 0.00000 -0.00001 -0.00001 3.13927 D83 -3.12290 0.00000 0.00000 0.00000 0.00000 -3.12290 D84 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D85 -2.96018 0.00001 0.00000 0.00001 0.00001 -2.96017 D86 0.18208 0.00001 0.00000 0.00001 0.00001 0.18209 D87 0.19151 0.00001 0.00000 0.00002 0.00002 0.19153 D88 -2.94941 0.00001 0.00000 0.00001 0.00001 -2.94939 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02127 -0.00000 0.00000 -0.00000 -0.00000 0.02127 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13407 0.00000 0.00000 0.00001 0.00001 3.13407 D94 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D95 -0.00687 0.00000 0.00000 0.00000 0.00000 -0.00687 D96 3.13621 -0.00000 0.00000 -0.00001 -0.00001 3.13620 D97 -0.00452 -0.00000 0.00000 -0.00001 -0.00001 -0.00453 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D99 3.12531 -0.00000 0.00000 -0.00000 -0.00000 3.12531 D100 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01049 D101 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D102 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14141 D108 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D109 0.00101 -0.00000 0.00000 -0.00001 -0.00001 0.00100 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00119 0.00000 0.00000 0.00001 0.00001 0.00120 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044124 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-3.235925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723319 5.243124 7.313350 2 9 0 -1.080056 8.008507 3.876981 3 9 0 3.941073 9.710074 4.072385 4 8 0 3.115707 5.632903 4.852195 5 1 0 3.285261 5.417883 3.913277 6 7 0 5.203795 7.490408 0.929653 7 7 0 4.351964 6.049944 2.436632 8 7 0 4.957139 7.086678 3.064278 9 7 0 2.066337 7.505526 8.474915 10 7 0 -0.529968 9.405756 15.367217 11 6 0 4.523720 6.341154 1.159720 12 6 0 5.454173 7.932615 2.151418 13 6 0 4.961022 7.156135 4.515507 14 6 0 3.563044 6.917049 5.056180 15 6 0 2.448343 8.029857 4.954625 16 6 0 1.092415 7.556121 4.614473 17 6 0 0.152916 8.429784 4.203716 18 6 0 0.392785 9.848783 4.342541 19 6 0 1.681857 10.262955 4.326289 20 6 0 2.690368 9.393718 4.471609 21 6 0 3.117192 7.539337 6.307423 22 6 0 2.336134 6.873001 7.369702 23 6 0 1.063907 5.467164 8.879609 24 6 0 1.344610 6.721330 9.346935 25 6 0 0.942717 7.282474 10.651537 26 6 0 0.400593 6.472605 11.657592 27 6 0 0.017427 7.014585 12.873666 28 6 0 0.178578 8.386289 13.102335 29 6 0 0.725505 9.205303 12.108308 30 6 0 1.103147 8.651898 10.895029 31 6 0 -0.214819 8.952455 14.360742 32 1 0 4.145671 5.701157 0.375874 33 1 0 5.977890 8.838626 2.416529 34 1 0 0.857342 6.504473 4.712463 35 1 0 -0.448820 10.485971 4.609443 36 1 0 3.760917 8.313493 6.712147 37 1 0 0.505804 4.675076 9.356817 38 1 0 0.283512 5.406054 11.501632 39 1 0 -0.400133 6.380252 13.647055 40 1 0 0.850943 10.267041 12.287508 41 1 0 1.526823 9.280003 10.120747 42 1 0 5.360374 8.122155 4.810089 43 1 0 5.604474 6.366279 4.910858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226364 0.000000 3 F 5.947766 5.305209 0.000000 4 O 2.854462 4.919244 4.232334 0.000000 5 H 3.745757 5.076282 4.344917 0.978033 0.000000 6 N 7.610229 6.960025 4.049463 4.816303 4.108302 7 N 5.598492 5.951254 4.030021 2.745397 1.928170 8 N 5.648973 6.161005 2.988457 2.949743 2.510151 9 N 2.566195 5.594084 5.268485 4.210937 5.162612 10 N 9.341819 11.587942 12.151380 11.751214 12.714237 11 C 6.849458 6.447161 4.491405 4.014784 3.157259 12 C 6.913622 6.758659 3.023069 4.248681 3.759282 13 C 4.687243 6.134238 2.785544 2.416357 2.488448 14 C 3.358784 4.913265 2.985254 1.375046 1.905489 15 C 3.722247 3.689360 2.414481 2.490231 2.933810 16 C 3.609976 2.338413 3.612233 2.801604 3.142023 17 C 4.721312 1.343298 4.000815 4.125675 4.355168 18 C 5.639868 2.402628 3.561260 5.044570 5.308818 19 C 5.841486 3.593408 2.339701 4.875437 5.120176 20 C 5.122314 4.060602 1.350453 3.803878 4.058681 21 C 2.868338 4.872788 3.222774 2.398370 3.203240 22 C 1.742187 5.015858 4.636498 2.912631 3.868473 23 C 1.714114 6.006771 7.027786 4.522988 5.440707 24 C 2.542436 6.120149 6.595080 4.952185 5.915212 25 C 3.988957 7.107273 7.626835 6.409004 7.373490 26 C 4.704644 8.067789 8.975053 7.374983 8.331156 27 C 6.079906 9.117712 10.006158 8.709327 9.670406 28 C 6.765949 9.318478 9.871614 9.180015 10.144047 29 C 6.299692 8.511587 8.670106 8.433640 9.383785 30 C 4.983249 7.377894 7.464719 7.048444 7.997832 31 C 8.196417 10.561672 11.121857 10.607746 11.571226 32 H 7.362483 6.699988 5.456874 4.593793 3.651544 33 H 7.416729 7.255110 2.765846 4.939759 4.603476 34 H 3.017536 2.591074 4.493882 2.424741 2.777438 35 H 6.286234 2.659471 4.490168 6.026363 6.333524 36 H 3.733686 5.618381 2.991862 3.325850 4.055179 37 H 2.445563 6.607217 8.067062 5.293453 6.157050 38 H 4.431850 8.171131 9.332526 7.231030 8.160500 39 H 6.776277 9.928135 11.027606 9.501012 10.452498 40 H 7.123414 8.920017 8.794735 9.049214 9.978375 41 H 4.921025 6.884558 6.526580 6.601782 7.519359 42 H 5.270986 6.508667 2.253909 3.352115 3.524692 43 H 4.700724 6.960514 3.827650 2.595235 2.696919 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186426 1.354620 0.000000 9 N 8.171588 6.618434 6.148753 0.000000 10 N 15.652087 14.223036 13.669264 7.606280 0.000000 11 C 1.355071 1.320911 2.090693 7.804266 15.387803 12 C 1.323234 2.200151 1.340136 7.186546 14.582092 13 C 3.609575 2.432352 1.452896 4.917131 12.368158 14 C 4.477614 2.869895 2.437201 3.778119 11.369428 15 C 4.907537 3.726140 3.279795 3.579566 10.917211 16 C 5.521382 4.199550 4.190415 3.981720 11.030629 17 C 6.092068 5.139867 5.116915 4.770595 11.226870 18 C 6.352602 5.808508 5.486028 5.036679 11.072092 19 C 5.623896 5.333830 4.733802 4.996232 11.292876 20 C 4.741873 4.252395 3.527218 4.470027 11.361557 21 C 5.768598 4.327353 3.756102 2.409037 9.943095 22 C 7.076645 5.392233 5.044998 1.301681 8.865079 23 C 9.188797 7.256922 7.183187 2.307285 7.755127 24 C 9.291686 7.566190 7.256420 1.377052 6.853027 25 C 10.616734 8.979241 8.586060 2.459666 5.377245 26 C 11.798108 10.040821 9.745987 3.737789 4.819816 27 C 13.030129 11.342417 10.983171 4.877301 3.497876 28 C 13.199606 11.689007 11.193133 5.074682 2.582835 29 C 12.163810 10.800409 10.207340 4.229494 3.498125 30 C 10.838500 9.427060 8.867008 2.845849 4.820356 31 C 14.556549 13.094445 12.563454 6.476128 1.147951 32 H 2.151213 2.100222 3.131400 8.554171 16.134621 33 H 2.151213 3.228125 2.128575 7.333583 14.504970 34 H 5.845800 4.195044 4.456884 4.076741 11.129503 35 H 7.380129 6.888177 6.570169 5.490987 10.812176 36 H 6.016362 4.873707 4.030257 2.575220 9.721880 37 H 10.050587 8.035681 8.076277 3.350293 7.718618 38 H 11.845693 9.956964 9.790620 4.092342 5.621575 39 H 13.941620 12.180522 11.882533 5.839585 3.482741 40 H 12.476293 11.273013 10.585062 4.861997 3.483293 41 H 10.059771 8.801156 8.146871 2.479639 5.636634 42 H 3.934642 3.308210 2.069461 4.966070 12.157166 43 H 4.156225 2.791172 2.085156 5.149640 12.498209 11 12 13 14 15 11 C 0.000000 12 C 2.093313 0.000000 13 C 3.480910 2.536737 0.000000 14 C 4.054251 3.611839 1.517837 0.000000 15 C 4.643297 4.111257 2.696250 1.578358 0.000000 16 C 5.018497 5.023278 3.890488 2.589890 1.476032 17 C 5.721208 5.706350 4.983701 3.826753 2.448018 18 C 6.284778 5.838695 5.305568 4.376630 2.812198 19 C 5.786525 4.938716 4.521179 3.907262 2.443161 20 C 4.862914 3.893164 3.188193 2.690200 1.466969 21 C 5.469260 4.784195 2.599522 1.466846 1.586831 22 C 6.605473 6.170530 3.888011 2.619091 2.680206 23 C 8.504755 8.403656 6.089787 4.792334 4.887695 24 C 8.791004 8.374436 6.050635 4.834288 4.714113 25 C 10.188437 9.645099 7.335775 6.189319 5.939722 26 C 11.279307 10.864513 8.501418 7.333299 7.179700 27 C 12.568878 12.056847 9.711744 8.584521 8.345738 28 C 12.872019 12.163893 9.905486 8.851773 8.465463 29 C 11.937394 11.095931 8.932486 7.938530 7.451512 30 C 10.574313 9.792830 7.603867 6.569091 6.122490 31 C 14.266731 13.499819 11.266975 10.246463 9.819300 32 H 1.080246 3.137538 4.462995 4.870638 5.410058 33 H 3.151436 1.079546 2.875849 4.060997 4.421961 34 H 5.107933 5.452467 4.159764 2.758475 2.217369 35 H 7.335275 6.885262 6.353190 5.388120 3.813818 36 H 5.941501 4.879798 2.757708 2.175187 2.211828 37 H 9.279647 9.328219 7.031564 5.733118 5.865774 38 H 11.216457 10.979332 8.587654 7.387983 7.377949 39 H 13.423092 12.993552 10.617398 9.476184 9.294803 40 H 12.358380 11.374515 9.326011 8.418435 7.831211 41 H 9.895364 8.986086 6.908202 5.948075 5.394524 42 H 4.146945 2.667069 1.086027 2.177896 2.917076 43 H 3.903805 3.176556 1.092797 2.119410 3.567992 16 17 18 19 20 16 C 0.000000 17 C 1.347096 0.000000 18 C 2.412411 1.445810 0.000000 19 C 2.785219 2.390231 1.354071 0.000000 20 C 2.439391 2.727563 2.345768 1.339323 0.000000 21 C 2.639334 3.742381 4.076358 3.661035 2.644073 22 C 3.099158 4.148914 4.668575 4.602416 3.857258 23 C 4.749310 5.609902 6.343026 6.641852 6.123207 24 C 4.812138 5.549023 5.977532 6.153351 5.720273 25 C 6.045116 6.596552 6.833139 7.031241 6.760410 26 C 7.159480 7.710523 8.056588 8.352030 8.087913 27 C 8.346444 8.785737 8.997425 9.294078 9.132329 28 C 8.577184 8.898763 8.883623 9.099489 9.045078 29 C 7.681927 7.963157 7.799482 7.911578 7.887672 30 C 6.375439 6.762096 6.698675 6.788133 6.658070 31 C 9.932188 10.177111 10.076554 10.295874 10.316481 32 H 5.543373 6.167647 6.857215 6.518141 5.703329 33 H 5.508507 6.106678 5.993608 4.912412 3.916540 34 H 1.082047 2.112313 3.396626 3.867189 3.430121 35 H 3.310507 2.180506 1.088827 2.160948 3.326637 36 H 3.477751 4.395842 4.395050 3.716882 2.707947 37 H 5.579817 6.385673 7.205760 7.610105 7.134645 38 H 7.260170 7.900606 8.426290 8.776697 8.433009 39 H 9.230271 9.679003 9.961597 10.309546 10.140068 40 H 8.141429 8.319283 7.969150 8.004464 8.076785 41 H 5.786151 6.133658 5.915845 5.879284 5.768842 42 H 4.309772 5.251661 5.279846 4.283523 2.976638 43 H 4.675708 5.871762 6.293848 5.559922 4.224967 21 22 23 24 25 21 C 0.000000 22 C 1.477326 0.000000 23 C 3.889218 2.423790 0.000000 24 C 3.612452 2.217109 1.367523 0.000000 25 C 4.864734 3.588832 2.539638 1.475936 0.000000 26 C 6.094435 4.721508 3.027885 2.508420 1.400691 27 C 7.280072 5.974116 4.409322 3.779582 2.421938 28 C 7.451416 6.309372 5.209272 4.270217 2.794410 29 C 6.491986 5.521607 4.951030 3.765448 2.422114 30 C 5.132279 4.136745 3.769082 2.486361 1.400124 31 C 8.829221 7.726974 6.620061 5.705085 4.229294 32 H 6.294438 7.318557 9.047958 9.453393 10.878820 33 H 5.001080 6.454455 8.791211 8.601207 9.777010 34 H 2.953263 3.063260 4.299277 4.665060 5.990423 35 H 4.927701 5.331844 6.760998 6.311319 6.978945 36 H 1.085127 2.130118 4.480328 3.913519 4.952175 37 H 4.931748 3.482758 1.080097 2.211526 2.943759 38 H 6.289709 4.841284 2.736376 2.738357 2.162907 39 H 8.221025 6.865502 5.070077 4.653117 3.404465 40 H 6.952530 6.157119 5.890496 4.632791 3.404771 41 H 4.483373 3.743914 4.036392 2.679328 2.147799 42 H 2.759266 4.154278 6.486108 6.218652 7.371788 43 H 3.084320 4.121253 6.097224 6.160461 7.451630 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399940 0.000000 29 C 2.788611 2.426188 1.399286 0.000000 30 C 2.413379 2.788294 2.407816 1.385972 0.000000 31 C 3.719597 2.453706 1.434884 2.453894 3.720018 32 H 11.912091 13.227331 13.598183 12.713245 11.340919 33 H 11.049957 12.173987 12.166474 11.029623 9.781766 34 H 6.960205 8.220152 8.625074 7.874668 6.549501 35 H 8.155061 8.975817 8.771061 7.697541 6.729117 36 H 6.256043 7.325653 7.326183 6.255206 4.967369 37 H 2.921601 4.252063 5.282905 5.304897 4.305580 38 H 1.084234 2.130880 3.384533 3.872687 3.402245 39 H 2.146544 1.083913 2.157733 3.408184 3.872192 40 H 3.872642 3.408342 2.157138 1.084037 2.147393 41 H 3.392900 3.871557 3.392102 2.144316 1.083296 42 H 8.614449 9.736275 9.781723 8.713163 7.445206 43 H 8.521157 9.748933 10.031006 9.147004 7.829195 31 32 33 34 35 31 C 0.000000 32 H 15.005377 0.000000 33 H 13.454621 4.167135 0.000000 34 H 10.011565 5.501312 6.077795 0.000000 35 H 9.873918 7.869365 6.987504 4.191539 0.000000 36 H 8.643827 6.864452 4.862414 3.962580 5.182945 37 H 6.622276 9.744681 9.769671 5.004027 7.564084 38 H 4.582554 11.780741 11.258223 6.901349 8.593261 39 H 2.675803 14.044563 13.147148 9.023503 9.926618 40 H 2.676244 13.175339 11.214374 8.458030 7.790379 41 H 4.595450 10.706497 8.908523 6.115661 5.977625 42 H 11.089956 5.196056 2.573672 4.785783 6.274920 43 H 11.395296 4.810049 3.531801 4.753285 7.328375 36 37 38 39 40 36 H 0.000000 37 H 5.552307 0.000000 38 H 6.594293 2.276834 0.000000 39 H 8.315329 4.704731 2.453421 0.000000 40 H 6.585511 6.322828 4.956690 4.303567 0.000000 41 H 4.188541 4.778224 4.296527 4.955458 2.475058 42 H 2.492528 7.491457 8.827710 10.691568 8.991512 43 H 3.230323 6.973030 8.524844 10.600785 9.603487 41 42 43 41 H 0.000000 42 H 6.651301 0.000000 43 H 7.229106 1.775624 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258051 0.0643672 0.0619964 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2622857552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2281331181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000080 0.000189 -0.000799 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3455 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2638 618. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464410 A.U. after 11 cycles NFock= 11 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 0.000018234 0.000001116 -0.000019934 2 9 -0.000004337 -0.000002309 0.000001867 3 9 0.000000307 -0.000001070 -0.000003328 4 8 0.000027300 -0.000016113 0.000021683 5 1 0.000000564 0.000002651 0.000001728 6 7 0.000008493 -0.000002449 -0.000002355 7 7 -0.000033912 0.000024912 -0.000001695 8 7 0.000042646 -0.000024470 -0.000003359 9 7 -0.000014648 -0.000003270 -0.000006173 10 7 -0.008280069 0.011917147 0.026494112 11 6 0.000011291 -0.000007271 0.000001834 12 6 -0.000011513 0.000007105 0.000003513 13 6 0.000008003 -0.000014645 0.000049520 14 6 -0.000075363 0.000054807 -0.000093788 15 6 0.000013626 0.000029834 0.000022312 16 6 0.000011609 -0.000017814 -0.000016812 17 6 0.000009222 -0.000000521 -0.000011521 18 6 -0.000007796 -0.000002128 -0.000015356 19 6 -0.000003406 0.000001939 0.000004577 20 6 -0.000012621 0.000002314 0.000010996 21 6 0.000014961 -0.000042090 0.000042827 22 6 -0.000006516 -0.000004323 -0.000022197 23 6 0.000002948 0.000015683 0.000004354 24 6 0.000001575 -0.000025303 -0.000004189 25 6 -0.000022338 0.000030922 0.000064779 26 6 0.000069139 -0.000002588 -0.000106020 27 6 0.000027075 0.000321914 0.000044080 28 6 0.000217188 -0.000296699 -0.000648120 29 6 -0.000118940 -0.000203888 0.000235178 30 6 -0.000012076 -0.000082184 -0.000091561 31 6 0.008090727 -0.011659531 -0.025933458 32 1 -0.000001593 0.000004701 -0.000001626 33 1 -0.000006554 0.000006230 -0.000001502 34 1 -0.000003659 0.000001930 0.000013492 35 1 0.000000798 -0.000001132 0.000008828 36 1 0.000032876 -0.000019046 -0.000013487 37 1 0.000000184 0.000003829 0.000000457 38 1 0.000003989 -0.000010162 -0.000016422 39 1 -0.000000101 -0.000004634 0.000011360 40 1 -0.000002139 0.000008685 0.000005671 41 1 0.000007646 -0.000008662 -0.000010190 42 1 -0.000010437 0.000011150 -0.000014227 43 1 0.000007617 0.000005435 -0.000005850 ------------------------------------------------------------------- Cartesian Forces: Max 0.026494112 RMS 0.003722250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208266 RMS 0.001967048 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329781 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55199 0.00000 0.00000 0.00000 0.00000 2.55199 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59846 0.00000 0.00000 0.00000 0.00000 2.59846 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74558 0.00000 0.00000 0.00001 0.00001 2.74558 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05229 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98266 -0.00001 0.00000 -0.00002 -0.00002 2.98264 R22 2.77194 0.00000 0.00000 0.00001 0.00001 2.77194 R23 2.78930 -0.00000 0.00000 -0.00000 -0.00000 2.78929 R24 2.77217 -0.00000 0.00000 -0.00001 -0.00001 2.77216 R25 2.99868 0.00001 0.00000 0.00002 0.00002 2.99870 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73219 -0.00000 0.00000 -0.00000 -0.00000 2.73219 R29 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53095 0.00000 0.00000 0.00000 0.00000 2.53096 R32 2.79174 0.00001 0.00000 0.00001 0.00001 2.79175 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64550 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55428 A2 1.86641 -0.00000 0.00000 -0.00000 -0.00000 1.86641 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09507 0.00000 0.00000 0.00001 0.00001 2.09508 A7 2.27736 -0.00000 0.00000 -0.00000 -0.00000 2.27735 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15905 -0.00000 0.00000 -0.00000 -0.00000 2.15905 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21306 -0.00000 0.00000 -0.00000 -0.00000 2.21305 A14 2.14410 0.00000 0.00000 0.00000 0.00000 2.14410 A15 1.92390 0.00000 0.00000 0.00001 0.00001 1.92391 A16 1.89066 -0.00001 0.00000 -0.00001 -0.00001 1.89065 A17 1.90539 -0.00001 0.00000 -0.00001 -0.00001 1.90538 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A19 1.87506 0.00000 0.00000 0.00000 0.00000 1.87507 A20 1.90526 0.00000 0.00000 0.00001 0.00001 1.90527 A21 1.97566 -0.00001 0.00000 -0.00001 -0.00001 1.97565 A22 2.00328 0.00001 0.00000 0.00002 0.00002 2.00330 A23 2.00849 -0.00000 0.00000 -0.00000 -0.00000 2.00849 A24 2.11355 0.00000 0.00000 0.00001 0.00001 2.11356 A25 2.11412 -0.00001 0.00000 -0.00001 -0.00001 2.11410 A26 2.02341 -0.00000 0.00000 -0.00000 -0.00000 2.02341 A27 2.16537 -0.00000 0.00000 -0.00000 -0.00000 2.16537 A28 1.95419 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05969 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 -0.00000 0.00000 -0.00000 -0.00000 2.16492 A40 2.11418 -0.00000 0.00000 -0.00000 -0.00000 2.11418 A41 2.05774 -0.00000 0.00000 -0.00000 -0.00000 2.05774 A42 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A43 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A44 2.19286 0.00001 0.00000 0.00002 0.00002 2.19289 A45 2.02695 -0.00001 0.00000 -0.00002 -0.00002 2.02693 A46 2.12891 0.00000 0.00000 0.00000 0.00000 2.12891 A47 1.92568 -0.00000 0.00000 -0.00000 -0.00000 1.92567 A48 1.94683 0.00000 0.00000 0.00001 0.00001 1.94683 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19528 0.00001 0.00000 0.00001 0.00001 2.19529 A51 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10207 -0.00000 0.00000 -0.00001 -0.00001 2.10207 A54 2.24931 -0.00001 0.00000 -0.00002 -0.00002 2.24929 A55 1.99703 -0.00003 0.00000 -0.00004 -0.00004 1.99699 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07826 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10278 -0.00001 0.00000 -0.00002 -0.00002 2.10276 A63 2.07284 0.00002 0.00000 0.00003 0.00003 2.07287 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08858 A65 2.09891 -0.00003 0.00000 -0.00005 -0.00005 2.09886 A66 2.09580 -0.00004 0.00000 -0.00007 -0.00007 2.09574 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09714 A68 2.09244 0.00003 0.00000 0.00004 0.00004 2.09249 A69 2.09350 0.00003 0.00000 0.00005 0.00005 2.09355 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09563 -0.00004 0.00000 -0.00007 -0.00007 2.09556 A72 2.09932 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10778 A74 2.08015 -0.00001 0.00000 -0.00002 -0.00002 2.08013 A75 2.09525 0.00002 0.00000 0.00003 0.00003 2.09528 A76 3.14184 -0.00002 0.00000 -0.00003 -0.00003 3.14182 A77 3.14100 0.00003 0.00000 0.00005 0.00005 3.14105 D1 0.00666 -0.00001 0.00000 -0.00001 -0.00001 0.00665 D2 3.13261 -0.00001 0.00000 -0.00001 -0.00001 3.13260 D3 -0.00761 0.00000 0.00000 0.00001 0.00001 -0.00760 D4 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D5 -0.84780 -0.00001 0.00000 -0.00002 -0.00002 -0.84782 D6 1.67873 -0.00000 0.00000 -0.00000 -0.00000 1.67873 D7 2.90049 0.00001 0.00000 0.00002 0.00002 2.90051 D8 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D9 3.13470 -0.00001 0.00000 -0.00001 -0.00001 3.13469 D10 0.00683 0.00001 0.00000 0.00001 0.00001 0.00684 D11 -3.13306 0.00000 0.00000 0.00001 0.00001 -3.13305 D12 -0.00103 0.00001 0.00000 0.00002 0.00002 -0.00100 D13 3.11760 0.00000 0.00000 0.00001 0.00001 3.11761 D14 0.00567 -0.00001 0.00000 -0.00001 -0.00001 0.00566 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00389 -0.00001 0.00000 -0.00002 -0.00002 -0.00391 D17 3.13608 -0.00001 0.00000 -0.00002 -0.00002 3.13606 D18 -3.11934 -0.00000 0.00000 -0.00000 -0.00000 -3.11934 D19 0.02063 0.00000 0.00000 0.00000 0.00000 0.02063 D20 -0.84343 0.00001 0.00000 0.00002 0.00002 -0.84341 D21 -2.99796 0.00001 0.00000 0.00002 0.00002 -2.99794 D22 1.21232 0.00001 0.00000 0.00002 0.00002 1.21235 D23 2.26969 0.00000 0.00000 0.00000 0.00000 2.26969 D24 0.11516 0.00000 0.00000 0.00000 0.00000 0.11516 D25 -1.95774 0.00000 0.00000 0.00001 0.00001 -1.95773 D26 -0.00372 0.00000 0.00000 0.00001 0.00001 -0.00371 D27 -3.13064 0.00001 0.00000 0.00001 0.00001 -3.13063 D28 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17827 0.00001 0.00000 0.00002 0.00002 1.17829 D31 -1.30499 -0.00000 0.00000 -0.00001 -0.00001 -1.30499 D32 -2.61094 -0.00001 0.00000 -0.00002 -0.00002 -2.61096 D33 -2.99304 0.00001 0.00000 0.00001 0.00001 -2.99303 D34 0.80689 -0.00001 0.00000 -0.00002 -0.00002 0.80688 D35 -0.49906 -0.00002 0.00000 -0.00003 -0.00003 -0.49909 D36 -0.89610 0.00001 0.00000 0.00002 0.00002 -0.89608 D37 2.90383 -0.00000 0.00000 -0.00000 -0.00000 2.90383 D38 1.59788 -0.00001 0.00000 -0.00002 -0.00002 1.59786 D39 -0.03266 -0.00000 0.00000 -0.00001 -0.00001 -0.03267 D40 -2.58428 -0.00000 0.00000 -0.00000 -0.00000 -2.58428 D41 2.44099 0.00000 0.00000 0.00001 0.00001 2.44100 D42 -0.11062 0.00001 0.00000 0.00002 0.00002 -0.11061 D43 0.08291 -0.00002 0.00000 -0.00004 -0.00004 0.08287 D44 2.67959 -0.00002 0.00000 -0.00003 -0.00003 2.67956 D45 -2.39981 0.00000 0.00000 0.00001 0.00001 -2.39981 D46 0.19687 0.00001 0.00000 0.00001 0.00001 0.19689 D47 -2.87325 0.00001 0.00000 0.00001 0.00001 -2.87324 D48 0.28417 0.00001 0.00000 0.00001 0.00001 0.28419 D49 -0.25173 0.00000 0.00000 0.00000 0.00000 -0.25173 D50 2.90569 0.00000 0.00000 0.00001 0.00001 2.90570 D51 2.31245 0.00000 0.00000 0.00001 0.00001 2.31245 D52 -0.81332 0.00001 0.00000 0.00001 0.00001 -0.81331 D53 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D54 3.06292 -0.00000 0.00000 -0.00001 -0.00001 3.06291 D55 -2.55545 0.00000 0.00000 0.00001 0.00001 -2.55545 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16955 0.00000 0.00000 0.00000 0.00000 1.16955 D58 -2.06703 -0.00000 0.00000 -0.00000 -0.00000 -2.06703 D59 -0.23719 -0.00001 0.00000 -0.00002 -0.00002 -0.23721 D60 -2.57370 -0.00002 0.00000 -0.00004 -0.00004 -2.57373 D61 2.28078 -0.00001 0.00000 -0.00002 -0.00002 2.28076 D62 -0.05573 -0.00002 0.00000 -0.00003 -0.00003 -0.05576 D63 3.12842 0.00000 0.00000 0.00001 0.00001 3.12842 D64 -0.20717 -0.00000 0.00000 -0.00000 -0.00000 -0.20717 D65 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D66 2.91843 -0.00000 0.00000 -0.00001 -0.00001 2.91842 D67 -2.85059 -0.00001 0.00000 -0.00001 -0.00001 -2.85060 D68 0.45748 0.00000 0.00000 0.00000 0.00000 0.45749 D69 0.48147 -0.00000 0.00000 -0.00000 -0.00000 0.48146 D70 -2.49365 0.00001 0.00000 0.00001 0.00001 -2.49363 D71 -0.24880 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71531 -0.00001 0.00000 -0.00001 -0.00001 2.71530 D73 2.79731 -0.00001 0.00000 -0.00001 -0.00001 2.79730 D74 -0.24647 -0.00000 0.00000 -0.00000 -0.00000 -0.24647 D75 -0.05597 0.00001 0.00000 0.00002 0.00002 -0.05595 D76 3.06913 0.00001 0.00000 0.00002 0.00002 3.06915 D77 1.28155 0.00001 0.00000 0.00001 0.00001 1.28157 D78 -1.87654 0.00001 0.00000 0.00001 0.00001 -1.87653 D79 -2.67362 0.00001 0.00000 0.00002 0.00002 -2.67360 D80 0.45148 0.00001 0.00000 0.00002 0.00002 0.45150 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D82 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D83 -3.12290 0.00000 0.00000 0.00000 0.00000 -3.12289 D84 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D85 -2.96017 0.00001 0.00000 0.00002 0.00002 -2.96015 D86 0.18209 0.00001 0.00000 0.00002 0.00002 0.18211 D87 0.19153 0.00001 0.00000 0.00002 0.00002 0.19155 D88 -2.94939 0.00001 0.00000 0.00002 0.00002 -2.94937 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13228 D90 0.02127 -0.00000 0.00000 -0.00000 -0.00000 0.02127 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13407 0.00000 0.00000 0.00001 0.00001 3.13408 D94 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D95 -0.00687 0.00000 0.00000 0.00001 0.00001 -0.00686 D96 3.13620 -0.00000 0.00000 -0.00001 -0.00001 3.13620 D97 -0.00453 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D98 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12531 -0.00000 0.00000 -0.00000 -0.00000 3.12531 D100 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01048 D101 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00147 D102 -3.14002 0.00000 0.00000 0.00001 0.00001 -3.14002 D103 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D109 0.00100 -0.00000 0.00000 -0.00001 -0.00001 0.00099 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.13890 -0.00000 0.00000 -0.00001 -0.00001 -3.13891 D112 0.00120 0.00000 0.00000 0.00001 0.00001 0.00120 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044244 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-4.918821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723472 5.242805 7.312611 2 9 0 -1.079868 8.008397 3.876348 3 9 0 3.941256 9.709969 4.071931 4 8 0 3.115906 5.632743 4.851423 5 1 0 3.285469 5.417799 3.912492 6 7 0 5.204079 7.490588 0.929051 7 7 0 4.352184 6.050008 2.435883 8 7 0 4.957360 7.086676 3.063636 9 7 0 2.066494 7.505132 8.474310 10 7 0 -0.537213 9.415645 15.390629 11 6 0 4.523987 6.341320 1.159001 12 6 0 5.454419 7.932691 2.150864 13 6 0 4.961205 7.156014 4.514876 14 6 0 3.563218 6.916884 5.055505 15 6 0 2.448523 8.029687 4.954032 16 6 0 1.092602 7.555969 4.613829 17 6 0 0.153102 8.429657 4.203123 18 6 0 0.392961 9.848647 4.342058 19 6 0 1.682031 10.262829 4.325856 20 6 0 2.690546 9.393583 4.471122 21 6 0 3.117366 7.539062 6.306807 22 6 0 2.336298 6.872661 7.369044 23 6 0 1.064067 5.466779 8.878911 24 6 0 1.344762 6.720910 9.346321 25 6 0 0.942861 7.282004 10.651000 26 6 0 0.400789 6.472176 11.657006 27 6 0 0.017623 7.014206 12.873176 28 6 0 0.178706 8.385699 13.101953 29 6 0 0.725536 9.204610 12.108073 30 6 0 1.103226 8.651331 10.894633 31 6 0 -0.214840 8.952002 14.360897 32 1 0 4.145953 5.701399 0.375086 33 1 0 5.978130 8.838679 2.416064 34 1 0 0.857532 6.504313 4.711745 35 1 0 -0.448648 10.485811 4.609006 36 1 0 3.761110 8.313178 6.711579 37 1 0 0.505963 4.674670 9.356077 38 1 0 0.283710 5.405618 11.501021 39 1 0 -0.399920 6.379830 13.646553 40 1 0 0.850953 10.266346 12.287356 41 1 0 1.526884 9.279530 10.120409 42 1 0 5.360551 8.122014 4.809533 43 1 0 5.604653 6.366126 4.910169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226387 0.000000 3 F 5.947783 5.305212 0.000000 4 O 2.854535 4.919250 4.232325 0.000000 5 H 3.745834 5.076285 4.344904 0.978031 0.000000 6 N 7.610321 6.960077 4.049453 4.816332 4.108337 7 N 5.598588 5.951253 4.029991 2.745420 1.928196 8 N 5.649042 6.161021 2.988443 2.949755 2.510164 9 N 2.566190 5.594115 5.268489 4.210987 5.162659 10 N 9.368974 11.612643 12.176052 11.778391 12.741402 11 C 6.849565 6.447194 4.491384 4.014817 3.157298 12 C 6.913688 6.758693 3.023058 4.248697 3.759303 13 C 4.687281 6.134235 2.785531 2.416350 2.488443 14 C 3.358829 4.913253 2.985239 1.375047 1.905486 15 C 3.722272 3.689362 2.414477 2.490235 2.933810 16 C 3.610007 2.338417 3.612229 2.801607 3.142023 17 C 4.721335 1.343301 4.000814 4.125678 4.355166 18 C 5.639879 2.402629 3.561263 5.044574 5.308817 19 C 5.841496 3.593411 2.339706 4.875440 5.120175 20 C 5.122329 4.060605 1.350455 3.803877 4.058677 21 C 2.868341 4.872799 3.222778 2.398373 3.203242 22 C 1.742175 5.015875 4.636503 2.912662 3.868502 23 C 1.714140 6.006822 7.027797 4.523079 5.440804 24 C 2.542478 6.120217 6.595107 4.952289 5.915315 25 C 3.989050 7.107389 7.626895 6.409155 7.373640 26 C 4.704744 8.067897 8.975053 7.375125 8.331302 27 C 6.080104 9.117884 10.006195 8.709553 9.670636 28 C 6.766134 9.318699 9.871766 9.180259 10.144289 29 C 6.299859 8.511856 8.670398 8.433923 9.384068 30 C 4.983336 7.378047 7.464876 7.048627 7.998013 31 C 8.197166 10.562406 11.122520 10.608555 11.572032 32 H 7.362607 6.700021 5.456849 4.593833 3.651589 33 H 7.416778 7.255145 2.765845 4.939770 4.603491 34 H 3.017575 2.591076 4.493878 2.424746 2.777444 35 H 6.286231 2.659474 4.490171 6.026365 6.333522 36 H 3.733684 5.618406 2.991859 3.325838 4.055162 37 H 2.445580 6.607271 8.067073 5.293545 6.157152 38 H 4.431952 8.171257 9.332548 7.231187 8.160667 39 H 6.776462 9.928316 11.027647 9.501235 10.452729 40 H 7.123576 8.920283 8.795040 9.049496 9.978658 41 H 4.921130 6.884709 6.526757 6.601989 7.519562 42 H 5.271014 6.508666 2.253898 3.352113 3.524688 43 H 4.700760 6.960507 3.827638 2.595220 2.696906 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186428 1.354619 0.000000 9 N 8.171633 6.618487 6.148789 0.000000 10 N 15.678186 14.249883 13.695590 7.633140 0.000000 11 C 1.355071 1.320911 2.090694 7.804325 15.414489 12 C 1.323235 2.200149 1.340135 7.186572 14.607881 13 C 3.609580 2.432359 1.452900 4.917149 12.394376 14 C 4.477631 2.869906 2.437212 3.778154 11.396146 15 C 4.907564 3.726141 3.279806 3.579590 10.943403 16 C 5.521423 4.199553 4.190428 3.981754 11.056858 17 C 6.092107 5.139859 5.116924 4.770624 11.252066 18 C 6.352631 5.808494 5.486035 5.036694 11.096110 19 C 5.623915 5.333814 4.733806 4.996237 11.316889 20 C 4.741889 4.252380 3.527220 4.470034 11.386596 21 C 5.768620 4.327367 3.756113 2.409057 9.969621 22 C 7.076688 5.392276 5.045028 1.301701 8.892112 23 C 9.188894 7.257030 7.183260 2.307259 7.782038 24 C 9.291780 7.566298 7.256499 1.377063 6.880195 25 C 10.616862 8.979390 8.586177 2.459739 5.404363 26 C 11.798211 10.040960 9.746074 3.737797 4.846009 27 C 13.030287 11.342627 10.983320 4.877387 3.523113 28 C 13.199816 11.689244 11.193337 5.074862 2.609860 29 C 12.164117 10.800711 10.207635 4.229731 3.523386 30 C 10.838687 9.427251 8.867187 2.845983 4.846566 31 C 14.557297 13.095237 12.564203 6.476868 1.174410 32 H 2.151210 2.100224 3.131402 8.554241 16.161504 33 H 2.151212 3.228123 2.128576 7.333593 14.530035 34 H 5.845852 4.195060 4.456904 4.076778 11.156152 35 H 7.380160 6.888164 6.570176 5.490990 10.834967 36 H 6.016348 4.873693 4.030237 2.575244 9.747663 37 H 10.050694 8.035799 8.076356 3.350266 7.744732 38 H 11.845829 9.957131 9.790731 4.092341 5.646528 39 H 13.941787 12.180739 11.882685 5.839657 3.503830 40 H 12.476603 11.273315 10.585361 4.862217 3.504427 41 H 10.059977 8.801368 8.147074 2.479780 5.661647 42 H 3.934631 3.308207 2.069455 4.966080 12.182639 43 H 4.156220 2.791183 2.085153 5.149661 12.524462 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480917 2.536738 0.000000 14 C 4.054269 3.611848 1.517838 0.000000 15 C 4.643317 4.111273 2.696245 1.578345 0.000000 16 C 5.018527 5.023302 3.890481 2.589874 1.476031 17 C 5.721230 5.706373 4.983694 3.826738 2.448018 18 C 6.284789 5.838713 5.305562 4.376616 2.812199 19 C 5.786529 4.938729 4.521173 3.907249 2.443161 20 C 4.862917 3.893173 3.188185 2.690185 1.466966 21 C 5.469285 4.784206 2.599516 1.466849 1.586841 22 C 6.605524 6.170555 3.888021 2.619113 2.680222 23 C 8.504874 8.403721 6.089828 4.792389 4.887729 24 C 8.791119 8.374503 6.050689 4.834362 4.714170 25 C 10.188591 9.645199 7.335869 6.189438 5.939823 26 C 11.279451 10.864577 8.501474 7.333386 7.179758 27 C 12.569089 12.056963 9.711864 8.584678 8.345857 28 C 12.872260 12.164075 9.905671 8.851987 8.465662 29 C 11.937706 11.096221 8.932764 7.938818 7.451807 30 C 10.574511 9.792998 7.604030 6.569268 6.122663 31 C 14.267523 13.500533 11.267703 10.247231 9.820045 32 H 1.080246 3.137536 4.463004 4.870658 5.410077 33 H 3.151435 1.079546 2.875849 4.061003 4.421976 34 H 5.107979 5.452499 4.159760 2.758463 2.217367 35 H 7.335288 6.885280 6.353182 5.388104 3.813815 36 H 5.941492 4.879774 2.757673 2.175173 2.211837 37 H 9.279780 9.328291 7.031606 5.733171 5.865806 38 H 11.216634 10.979425 8.587728 7.388083 7.378023 39 H 13.423312 12.993673 10.617516 9.476338 9.294922 40 H 12.358693 11.374810 9.326295 8.418725 7.831508 41 H 9.895582 8.986276 6.908392 5.948277 5.394718 42 H 4.146938 2.667054 1.086028 2.177900 2.917073 43 H 3.903808 3.176549 1.092797 2.119414 3.567985 16 17 18 19 20 16 C 0.000000 17 C 1.347097 0.000000 18 C 2.412412 1.445810 0.000000 19 C 2.785220 2.390231 1.354072 0.000000 20 C 2.439388 2.727562 2.345770 1.339325 0.000000 21 C 2.639342 3.742393 4.076372 3.661047 2.644081 22 C 3.099177 4.148932 4.668586 4.602423 3.857265 23 C 4.749363 5.609946 6.343043 6.641859 6.123221 24 C 4.812212 5.549086 5.977568 6.153374 5.720305 25 C 6.045238 6.596661 6.833213 7.031297 6.760478 26 C 7.159578 7.710607 8.056618 8.352030 8.087926 27 C 8.346610 8.785879 8.997495 9.294111 9.132386 28 C 8.577407 8.898975 8.883800 9.099643 9.045243 29 C 7.682216 7.963445 7.799768 7.911865 7.887965 30 C 6.375612 6.762261 6.698827 6.788282 6.658229 31 C 9.932957 10.177848 10.077228 10.296525 10.317166 32 H 5.543404 6.167667 6.857221 6.518139 5.703328 33 H 5.508530 6.106703 5.993630 4.912430 3.916553 34 H 1.082046 2.112313 3.396625 3.867189 3.430119 35 H 3.310506 2.180508 1.088828 2.160947 3.326637 36 H 3.477765 4.395865 4.395079 3.716905 2.707957 37 H 5.579869 6.385716 7.205775 7.610111 7.134657 38 H 7.260284 7.900708 8.426340 8.776719 8.433042 39 H 9.230440 9.679152 9.961676 10.309587 10.140129 40 H 8.141716 8.319569 7.969441 8.004760 8.077086 41 H 5.786336 6.133826 5.915997 5.879438 5.769017 42 H 4.309768 5.251657 5.279843 4.283519 2.976632 43 H 4.675698 5.871753 6.293841 5.559917 4.224959 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889230 2.423794 0.000000 24 C 3.612499 2.217160 1.367519 0.000000 25 C 4.864829 3.588936 2.539691 1.475986 0.000000 26 C 6.094479 4.721568 3.027966 2.508430 1.400612 27 C 7.280185 5.974258 4.409504 3.779686 2.421952 28 C 7.451613 6.309574 5.209419 4.270360 2.794503 29 C 6.492271 5.521859 4.951108 3.765564 2.422128 30 C 5.132451 4.136896 3.769091 2.486390 1.400047 31 C 8.829970 7.727740 6.620767 5.705795 4.229953 32 H 6.294466 7.318617 9.048100 9.453525 10.878994 33 H 5.001085 6.454469 8.791252 8.601250 9.777082 34 H 2.953265 3.063277 4.299349 4.665148 5.990561 35 H 4.927709 5.331846 6.760997 6.311335 6.978995 36 H 1.085128 2.130126 4.480330 3.913556 4.952260 37 H 4.931756 3.482757 1.080094 2.211510 2.943789 38 H 6.289757 4.841339 2.736450 2.738349 2.162831 39 H 8.221131 6.865631 5.070239 4.653197 3.404455 40 H 6.952817 6.157364 5.890565 4.632887 3.404762 41 H 4.483573 3.744085 4.036408 2.679349 2.147724 42 H 2.759265 4.154286 6.486131 6.218690 7.371861 43 H 3.084311 4.121261 6.097267 6.160519 7.451730 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399743 0.000000 29 C 2.788390 2.425777 1.399084 0.000000 30 C 2.413162 2.788072 2.407813 1.386075 0.000000 31 C 3.720156 2.454059 1.435450 2.454248 3.720576 32 H 11.912266 13.227578 13.598444 12.713564 11.341127 33 H 11.049981 12.174051 12.166623 11.029899 9.781917 34 H 6.960338 8.220364 8.625312 7.874940 6.549668 35 H 8.155067 8.975854 8.771214 7.697804 6.729245 36 H 6.256061 7.325729 7.326374 6.255518 4.967558 37 H 2.921706 4.252280 5.283031 5.304908 4.305544 38 H 1.084243 2.131001 3.384507 3.872474 3.402053 39 H 2.146615 1.083922 2.157523 3.407778 3.871980 40 H 3.872430 3.407938 2.156923 1.084046 2.147461 41 H 3.392706 3.871342 3.392068 2.144430 1.083301 42 H 8.614470 9.736347 9.781885 8.713441 7.445363 43 H 8.521225 9.749072 10.031197 9.147273 7.829356 31 32 33 34 35 31 C 0.000000 32 H 15.006193 0.000000 33 H 13.455286 4.167132 0.000000 34 H 10.012356 5.501363 6.077823 0.000000 35 H 9.874543 7.869373 6.987526 4.191538 0.000000 36 H 8.644555 6.864448 4.862384 3.962586 5.182973 37 H 6.622941 9.744840 9.769717 5.004100 7.564081 38 H 4.583042 11.780952 11.258275 6.901497 8.593287 39 H 2.675932 14.044823 13.147217 9.023717 9.926666 40 H 2.676376 13.175657 11.214658 8.458298 7.790647 41 H 4.595934 10.706720 8.908696 6.115840 5.977742 42 H 11.090645 5.196051 2.573656 4.785781 6.274914 43 H 11.396031 4.810057 3.531792 4.753275 7.328367 36 37 38 39 40 36 H 0.000000 37 H 5.552305 0.000000 38 H 6.594313 2.276942 0.000000 39 H 8.315399 4.704931 2.453517 0.000000 40 H 6.585830 6.322835 4.956486 4.303150 0.000000 41 H 4.188761 4.778202 4.296366 4.955252 2.475146 42 H 2.492496 7.491480 8.827748 10.691639 8.991800 43 H 3.230285 6.973075 8.524925 10.600920 9.603763 41 42 43 41 H 0.000000 42 H 6.651485 0.000000 43 H 7.229297 1.775628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257232 0.0643101 0.0619438 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3901326323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3559902385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000094 -0.000174 0.000786 Rot= 1.000000 0.000014 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2789 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1880 5. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452142 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008239 -0.000004967 0.000025130 2 9 0.000002838 -0.000000048 0.000003693 3 9 -0.000004567 -0.000002790 -0.000002416 4 8 0.000021638 -0.000013893 0.000029412 5 1 0.000000443 0.000000214 -0.000002073 6 7 0.000008161 -0.000001696 -0.000000044 7 7 -0.000033422 0.000021869 0.000000401 8 7 0.000037781 -0.000022851 -0.000000949 9 7 -0.000014392 0.000015383 -0.000006985 10 7 0.009151278 -0.013163750 -0.029202354 11 6 0.000009791 -0.000006876 0.000001972 12 6 -0.000008959 0.000007760 0.000001799 13 6 0.000011796 -0.000013702 0.000046037 14 6 -0.000072796 0.000049864 -0.000099220 15 6 0.000016913 0.000019411 0.000033875 16 6 0.000004809 -0.000018263 -0.000015536 17 6 0.000004317 -0.000006465 -0.000013837 18 6 -0.000005329 0.000004144 -0.000014092 19 6 -0.000003081 -0.000009457 0.000003660 20 6 -0.000008521 0.000018521 0.000008762 21 6 0.000013032 -0.000032425 0.000041495 22 6 -0.000011155 0.000034222 0.000022378 23 6 -0.000001652 -0.000020797 -0.000009081 24 6 0.000015743 0.000020351 0.000012557 25 6 0.000014956 -0.000033108 -0.000076240 26 6 -0.000031066 -0.000007649 0.000136515 27 6 -0.000055656 -0.000356935 -0.000058497 28 6 -0.000217016 0.000315934 0.000726812 29 6 0.000152256 0.000215387 -0.000253521 30 6 -0.000040661 0.000101367 0.000082231 31 6 -0.008966621 0.012884110 0.028572569 32 1 -0.000001534 0.000004308 -0.000001181 33 1 -0.000006248 0.000005984 -0.000001392 34 1 -0.000004614 0.000001625 0.000010952 35 1 0.000001248 -0.000002180 0.000009356 36 1 0.000030290 -0.000019843 -0.000010080 37 1 -0.000001194 -0.000002972 -0.000000369 38 1 -0.000004887 0.000009335 0.000014628 39 1 0.000008818 0.000002075 -0.000008248 40 1 -0.000002560 -0.000011559 -0.000004740 41 1 0.000000995 0.000004403 0.000014275 42 1 -0.000010138 0.000010131 -0.000013093 43 1 0.000007205 0.000005828 -0.000004560 ------------------------------------------------------------------- Cartesian Forces: Max 0.029202354 RMS 0.004104854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313368 RMS 0.002169238 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329697 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59846 0.00000 0.00000 0.00001 0.00001 2.59847 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74558 -0.00000 0.00000 -0.00000 -0.00000 2.74558 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98264 -0.00001 0.00000 -0.00002 -0.00002 2.98262 R22 2.77194 -0.00000 0.00000 -0.00000 -0.00000 2.77194 R23 2.78929 0.00000 0.00000 0.00001 0.00001 2.78930 R24 2.77216 0.00000 0.00000 0.00001 0.00001 2.77217 R25 2.99870 0.00000 0.00000 0.00000 0.00000 2.99870 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73219 0.00000 0.00000 0.00000 0.00000 2.73219 R29 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53096 -0.00000 0.00000 -0.00001 -0.00001 2.53095 R32 2.79175 -0.00001 0.00000 -0.00002 -0.00002 2.79173 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64550 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55428 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86641 0.00000 0.00000 0.00000 0.00000 1.86641 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A7 2.27735 0.00000 0.00000 0.00000 0.00000 2.27735 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15905 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21305 -0.00000 0.00000 -0.00000 -0.00000 2.21305 A14 2.14410 0.00000 0.00000 0.00000 0.00000 2.14410 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89065 -0.00000 0.00000 -0.00001 -0.00001 1.89065 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96294 0.00001 0.00000 0.00001 0.00001 1.96295 A19 1.87507 0.00000 0.00000 0.00001 0.00001 1.87507 A20 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A21 1.97565 -0.00001 0.00000 -0.00001 -0.00001 1.97564 A22 2.00330 0.00001 0.00000 0.00001 0.00001 2.00331 A23 2.00849 -0.00000 0.00000 -0.00001 -0.00001 2.00848 A24 2.11356 0.00001 0.00000 0.00001 0.00001 2.11357 A25 2.11410 -0.00000 0.00000 -0.00001 -0.00001 2.11410 A26 2.02341 -0.00001 0.00000 -0.00001 -0.00001 2.02339 A27 2.16537 0.00001 0.00000 0.00001 0.00001 2.16538 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 -0.00000 0.00000 -0.00000 -0.00000 2.16492 A40 2.11418 0.00000 0.00000 0.00001 0.00001 2.11419 A41 2.05774 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A42 2.10979 0.00000 0.00000 0.00001 0.00001 2.10979 A43 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A44 2.19289 -0.00000 0.00000 -0.00000 -0.00000 2.19289 A45 2.02693 -0.00001 0.00000 -0.00001 -0.00001 2.02692 A46 2.12891 -0.00001 0.00000 -0.00001 -0.00001 2.12890 A47 1.92567 0.00000 0.00000 0.00001 0.00001 1.92568 A48 1.94683 0.00001 0.00000 0.00001 0.00001 1.94685 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19529 -0.00001 0.00000 -0.00002 -0.00002 2.19527 A51 2.09547 0.00000 0.00000 0.00001 0.00001 2.09548 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10207 0.00001 0.00000 0.00001 0.00001 2.10208 A54 2.24929 0.00001 0.00000 0.00001 0.00001 2.24931 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07826 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10276 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07287 -0.00002 0.00000 -0.00003 -0.00003 2.07284 A64 2.08858 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09886 0.00004 0.00000 0.00005 0.00005 2.09891 A66 2.09574 0.00004 0.00000 0.00006 0.00006 2.09580 A67 2.09714 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09249 -0.00004 0.00000 -0.00006 -0.00006 2.09243 A69 2.09355 -0.00003 0.00000 -0.00004 -0.00004 2.09351 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09556 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09932 A73 2.10778 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08013 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09528 -0.00002 0.00000 -0.00002 -0.00002 2.09525 A76 3.14182 -0.00002 0.00000 -0.00003 -0.00003 3.14179 A77 3.14105 0.00002 0.00000 0.00003 0.00003 3.14108 D1 0.00665 -0.00001 0.00000 -0.00001 -0.00001 0.00664 D2 3.13260 -0.00001 0.00000 -0.00001 -0.00001 3.13259 D3 -0.00760 0.00000 0.00000 0.00001 0.00001 -0.00760 D4 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D5 -0.84782 -0.00001 0.00000 -0.00002 -0.00002 -0.84784 D6 1.67873 0.00000 0.00000 0.00001 0.00001 1.67874 D7 2.90051 0.00001 0.00000 0.00001 0.00001 2.90052 D8 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D9 3.13469 -0.00001 0.00000 -0.00001 -0.00001 3.13468 D10 0.00684 0.00001 0.00000 0.00001 0.00001 0.00685 D11 -3.13305 0.00000 0.00000 0.00001 0.00001 -3.13305 D12 -0.00100 0.00001 0.00000 0.00002 0.00002 -0.00099 D13 3.11761 0.00000 0.00000 0.00000 0.00000 3.11761 D14 0.00566 -0.00001 0.00000 -0.00001 -0.00001 0.00565 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00391 -0.00001 0.00000 -0.00002 -0.00002 -0.00393 D17 3.13606 -0.00001 0.00000 -0.00001 -0.00001 3.13605 D18 -3.11934 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D19 0.02063 0.00000 0.00000 0.00000 0.00000 0.02063 D20 -0.84341 0.00001 0.00000 0.00002 0.00002 -0.84339 D21 -2.99794 0.00001 0.00000 0.00002 0.00002 -2.99792 D22 1.21235 0.00001 0.00000 0.00002 0.00002 1.21237 D23 2.26969 0.00000 0.00000 0.00000 0.00000 2.26970 D24 0.11516 0.00000 0.00000 0.00000 0.00000 0.11517 D25 -1.95773 0.00000 0.00000 0.00000 0.00000 -1.95773 D26 -0.00371 0.00001 0.00000 0.00001 0.00001 -0.00370 D27 -3.13063 0.00001 0.00000 0.00001 0.00001 -3.13062 D28 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17829 0.00001 0.00000 0.00002 0.00002 1.17830 D31 -1.30499 -0.00001 0.00000 -0.00001 -0.00001 -1.30500 D32 -2.61096 -0.00001 0.00000 -0.00002 -0.00002 -2.61098 D33 -2.99303 0.00001 0.00000 0.00001 0.00001 -2.99302 D34 0.80688 -0.00001 0.00000 -0.00002 -0.00002 0.80686 D35 -0.49909 -0.00002 0.00000 -0.00003 -0.00003 -0.49911 D36 -0.89608 0.00001 0.00000 0.00002 0.00002 -0.89605 D37 2.90383 -0.00000 0.00000 -0.00000 -0.00000 2.90383 D38 1.59786 -0.00001 0.00000 -0.00001 -0.00001 1.59785 D39 -0.03267 -0.00001 0.00000 -0.00001 -0.00001 -0.03268 D40 -2.58428 -0.00001 0.00000 -0.00001 -0.00001 -2.58429 D41 2.44100 0.00000 0.00000 0.00000 0.00000 2.44101 D42 -0.11061 0.00001 0.00000 0.00001 0.00001 -0.11060 D43 0.08287 -0.00002 0.00000 -0.00003 -0.00003 0.08284 D44 2.67956 -0.00002 0.00000 -0.00002 -0.00002 2.67954 D45 -2.39981 0.00000 0.00000 0.00001 0.00001 -2.39980 D46 0.19689 0.00001 0.00000 0.00001 0.00001 0.19690 D47 -2.87324 0.00000 0.00000 0.00000 0.00000 -2.87324 D48 0.28419 0.00001 0.00000 0.00001 0.00001 0.28420 D49 -0.25173 0.00000 0.00000 0.00000 0.00000 -0.25173 D50 2.90570 0.00000 0.00000 0.00001 0.00001 2.90570 D51 2.31245 0.00001 0.00000 0.00001 0.00001 2.31246 D52 -0.81331 0.00001 0.00000 0.00001 0.00001 -0.81329 D53 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D54 3.06291 -0.00001 0.00000 -0.00001 -0.00001 3.06290 D55 -2.55545 0.00000 0.00000 0.00001 0.00001 -2.55544 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16955 0.00000 0.00000 0.00000 0.00000 1.16955 D58 -2.06703 -0.00000 0.00000 -0.00000 -0.00000 -2.06704 D59 -0.23721 -0.00001 0.00000 -0.00001 -0.00001 -0.23723 D60 -2.57373 -0.00002 0.00000 -0.00003 -0.00003 -2.57376 D61 2.28076 -0.00001 0.00000 -0.00001 -0.00001 2.28075 D62 -0.05576 -0.00002 0.00000 -0.00002 -0.00002 -0.05578 D63 3.12842 0.00000 0.00000 0.00000 0.00000 3.12843 D64 -0.20717 -0.00000 0.00000 -0.00000 -0.00000 -0.20718 D65 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D66 2.91842 -0.00000 0.00000 -0.00001 -0.00001 2.91841 D67 -2.85060 -0.00000 0.00000 -0.00001 -0.00001 -2.85061 D68 0.45749 0.00000 0.00000 0.00000 0.00000 0.45749 D69 0.48146 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49363 0.00001 0.00000 0.00001 0.00001 -2.49362 D71 -0.24880 0.00000 0.00000 0.00000 0.00000 -0.24879 D72 2.71530 -0.00001 0.00000 -0.00001 -0.00001 2.71529 D73 2.79730 -0.00001 0.00000 -0.00001 -0.00001 2.79729 D74 -0.24647 -0.00000 0.00000 -0.00000 -0.00000 -0.24647 D75 -0.05595 0.00002 0.00000 0.00002 0.00002 -0.05592 D76 3.06915 0.00002 0.00000 0.00002 0.00002 3.06917 D77 1.28157 0.00000 0.00000 0.00001 0.00001 1.28157 D78 -1.87653 0.00000 0.00000 0.00001 0.00001 -1.87652 D79 -2.67360 0.00001 0.00000 0.00002 0.00002 -2.67357 D80 0.45150 0.00001 0.00000 0.00002 0.00002 0.45152 D81 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D82 3.13927 -0.00000 0.00000 -0.00001 -0.00001 3.13926 D83 -3.12289 0.00000 0.00000 0.00000 0.00000 -3.12289 D84 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D85 -2.96015 0.00001 0.00000 0.00001 0.00001 -2.96014 D86 0.18211 0.00001 0.00000 0.00001 0.00001 0.18212 D87 0.19155 0.00001 0.00000 0.00002 0.00002 0.19157 D88 -2.94937 0.00001 0.00000 0.00001 0.00001 -2.94936 D89 -3.13228 0.00000 0.00000 0.00000 0.00000 -3.13227 D90 0.02127 -0.00000 0.00000 -0.00000 -0.00000 0.02127 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00866 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13408 0.00000 0.00000 0.00000 0.00000 3.13408 D94 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13620 -0.00000 0.00000 -0.00001 -0.00001 3.13619 D97 -0.00454 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D99 3.12531 -0.00000 0.00000 -0.00000 -0.00000 3.12531 D100 -0.01048 0.00000 0.00000 0.00000 0.00000 -0.01048 D101 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00323 0.00000 0.00000 0.00000 0.00000 0.00324 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D109 0.00099 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00120 0.00000 0.00000 0.00001 0.00001 0.00121 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044143 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-3.235539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723294 5.243129 7.313351 2 9 0 -1.080056 8.008495 3.876971 3 9 0 3.941065 9.710076 4.072392 4 8 0 3.115694 5.632897 4.852181 5 1 0 3.285243 5.417878 3.913263 6 7 0 5.203861 7.490413 0.929662 7 7 0 4.351925 6.049979 2.436610 8 7 0 4.957149 7.086670 3.064278 9 7 0 2.066324 7.505532 8.474911 10 7 0 -0.529919 9.405685 15.367270 11 6 0 4.523733 6.341185 1.159705 12 6 0 5.454221 7.932604 2.151438 13 6 0 4.961009 7.156115 4.515512 14 6 0 3.563017 6.917054 5.056158 15 6 0 2.448341 8.029857 4.954624 16 6 0 1.092415 7.556114 4.614464 17 6 0 0.152916 8.429774 4.203702 18 6 0 0.392776 9.848775 4.342540 19 6 0 1.681845 10.262953 4.326303 20 6 0 2.690361 9.393723 4.471619 21 6 0 3.117195 7.539316 6.307427 22 6 0 2.336124 6.873000 7.369704 23 6 0 1.063896 5.467170 8.879616 24 6 0 1.344600 6.721337 9.346936 25 6 0 0.942707 7.282487 10.651536 26 6 0 0.400624 6.472613 11.657610 27 6 0 0.017455 7.014597 12.873680 28 6 0 0.178576 8.386309 13.102332 29 6 0 0.725469 9.205325 12.108290 30 6 0 1.103099 8.651918 10.895007 31 6 0 -0.214821 8.952463 14.360744 32 1 0 4.145668 5.701220 0.375840 33 1 0 5.977959 8.838599 2.416563 34 1 0 0.857341 6.504467 4.712458 35 1 0 -0.448827 10.485958 4.609459 36 1 0 3.760966 8.313442 6.712136 37 1 0 0.505789 4.675088 9.356829 38 1 0 0.283574 5.406057 11.501661 39 1 0 -0.400073 6.380264 13.647087 40 1 0 0.850883 10.267068 12.287480 41 1 0 1.526753 9.280022 10.120712 42 1 0 5.360380 8.122130 4.810089 43 1 0 5.604445 6.366242 4.910854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226349 0.000000 3 F 5.947767 5.305207 0.000000 4 O 2.854479 4.919230 4.232340 0.000000 5 H 3.745773 5.076263 4.344927 0.978033 0.000000 6 N 7.610264 6.960076 4.049483 4.816323 4.108330 7 N 5.598509 5.951205 4.030000 2.745398 1.928177 8 N 5.648990 6.161013 2.988475 2.949748 2.510162 9 N 2.566196 5.594080 5.268476 4.210951 5.162625 10 N 9.341812 11.588000 12.151404 11.751235 12.714257 11 C 6.849492 6.447163 4.491401 4.014801 3.157283 12 C 6.913641 6.758698 3.023096 4.248691 3.759301 13 C 4.687240 6.134228 2.785563 2.416346 2.488447 14 C 3.358798 4.913232 2.985245 1.375050 1.905491 15 C 3.722249 3.689360 2.414476 2.490236 2.933816 16 C 3.609972 2.338413 3.612229 2.801594 3.142010 17 C 4.721304 1.343297 4.000811 4.125664 4.355152 18 C 5.639856 2.402627 3.561259 5.044566 5.308812 19 C 5.841473 3.593407 2.339704 4.875438 5.120180 20 C 5.122313 4.060604 1.350452 3.803886 4.058693 21 C 2.868331 4.872798 3.222784 2.398369 3.203242 22 C 1.742188 5.015857 4.636496 2.912645 3.868487 23 C 1.714114 6.006773 7.027784 4.523004 5.440723 24 C 2.542436 6.120151 6.595074 4.952201 5.915226 25 C 3.988957 7.107277 7.626825 6.409019 7.373504 26 C 4.704644 8.067818 8.975044 7.374997 8.331170 27 C 6.079905 9.117737 10.006147 8.709341 9.670420 28 C 6.765947 9.318486 9.871600 9.180029 10.144060 29 C 6.299690 8.511576 8.670091 8.433655 9.383798 30 C 4.983247 7.377872 7.464705 7.048459 7.997845 31 C 8.196414 10.561685 11.121849 10.607762 11.571240 32 H 7.362527 6.699972 5.456857 4.593816 3.651572 33 H 7.416745 7.255166 2.765896 4.939769 4.603495 34 H 3.017531 2.591070 4.493881 2.424730 2.777426 35 H 6.286207 2.659475 4.490165 6.026353 6.333514 36 H 3.733683 5.618420 2.991867 3.325828 4.055157 37 H 2.445566 6.607220 8.067062 5.293472 6.157070 38 H 4.431848 8.171173 9.332516 7.231040 8.160511 39 H 6.776280 9.928176 11.027597 9.501028 10.452515 40 H 7.123414 8.919997 8.794722 9.049231 9.978390 41 H 4.921018 6.884514 6.526563 6.601793 7.519366 42 H 5.270993 6.508674 2.253936 3.352114 3.524694 43 H 4.700714 6.960493 3.827673 2.595211 2.696902 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186426 1.354619 0.000000 9 N 8.171607 6.618436 6.148761 0.000000 10 N 15.652125 14.223049 13.669285 7.606291 0.000000 11 C 1.355072 1.320911 2.090693 7.804282 15.387835 12 C 1.323234 2.200150 1.340135 7.186553 14.582116 13 C 3.609578 2.432356 1.452900 4.917127 12.368165 14 C 4.477620 2.869883 2.437203 3.778131 11.369452 15 C 4.907567 3.726117 3.279806 3.579563 10.917240 16 C 5.521419 4.199511 4.190421 3.981722 11.030672 17 C 6.092109 5.139817 5.116921 4.770596 11.226928 18 C 6.352649 5.808466 5.486044 5.036670 11.072144 19 C 5.623944 5.333799 4.733825 4.996213 11.292908 20 C 4.741912 4.252374 3.527241 4.470015 11.361582 21 C 5.768615 4.327344 3.756106 2.409037 9.943115 22 C 7.076669 5.392238 5.045009 1.301681 8.865087 23 C 9.188830 7.256936 7.183199 2.307286 7.755115 24 C 9.291710 7.566197 7.256429 1.377052 6.853026 25 C 10.616755 8.979245 8.586068 2.459666 5.377244 26 C 11.798130 10.040829 9.745991 3.737787 4.819792 27 C 13.030148 11.342422 10.983175 4.877299 3.497844 28 C 13.199622 11.689008 11.193138 5.074681 2.582835 29 C 12.163825 10.800407 10.207349 4.229495 3.498156 30 C 10.838517 9.427059 8.867019 2.845851 4.820378 31 C 14.556568 13.094447 12.563463 6.476130 1.147951 32 H 2.151210 2.100225 3.131401 8.554190 16.134657 33 H 2.151211 3.228125 2.128577 7.333589 14.504995 34 H 5.845842 4.195016 4.456892 4.076743 11.129536 35 H 7.380182 6.888135 6.570185 5.490960 10.812218 36 H 6.016339 4.873667 4.030223 2.575248 9.721935 37 H 10.050626 8.035703 8.076294 3.350292 7.718590 38 H 11.845713 9.956971 9.790618 4.092335 5.621542 39 H 13.941643 12.180532 11.882537 5.839584 3.482680 40 H 12.476308 11.273011 10.585075 4.862001 3.483346 41 H 10.059783 8.801148 8.146881 2.479640 5.636671 42 H 3.934625 3.308201 2.069451 4.966077 12.157188 43 H 4.156214 2.791185 2.085150 5.149640 12.498211 11 12 13 14 15 11 C 0.000000 12 C 2.093313 0.000000 13 C 3.480914 2.536738 0.000000 14 C 4.054251 3.611841 1.517838 0.000000 15 C 4.643305 4.111280 2.696247 1.578336 0.000000 16 C 5.018501 5.023305 3.890477 2.589858 1.476034 17 C 5.721204 5.706383 4.983693 3.826721 2.448019 18 C 6.284778 5.838737 5.305572 4.376605 2.812198 19 C 5.786531 4.938763 4.521190 3.907242 2.443158 20 C 4.862923 3.893203 3.188207 2.690187 1.466969 21 C 5.469269 4.784204 2.599510 1.466847 1.586843 22 C 6.605494 6.170542 3.888005 2.619103 2.680209 23 C 8.504787 8.403672 6.089781 4.792348 4.887700 24 C 8.791027 8.374446 6.050628 4.834300 4.714114 25 C 10.188457 9.645106 7.335769 6.189331 5.939722 26 C 11.279331 10.864517 8.501403 7.333309 7.179705 27 C 12.568900 12.056850 9.711731 8.584531 8.345741 28 C 12.872034 12.163896 9.905479 8.851783 8.465461 29 C 11.937404 11.095937 8.932488 7.938541 7.451506 30 C 10.574325 9.792838 7.603871 6.569103 6.122482 31 C 14.266748 13.499826 11.266973 10.246476 9.819303 32 H 1.080246 3.137536 4.463002 4.870638 5.410059 33 H 3.151435 1.079546 2.875852 4.061002 4.421993 34 H 5.107949 5.452495 4.159751 2.758449 2.217373 35 H 7.335278 6.885307 6.353189 5.388090 3.813811 36 H 5.941474 4.879766 2.757657 2.175166 2.211843 37 H 9.279687 9.328239 7.031560 5.733134 5.865781 38 H 11.216482 10.979331 8.587630 7.387988 7.377956 39 H 13.423118 12.993555 10.617382 9.476196 9.294811 40 H 12.358389 11.374524 9.326020 8.418449 7.831204 41 H 9.895368 8.986093 6.908210 5.948084 5.394506 42 H 4.146932 2.667049 1.086028 2.177905 2.917084 43 H 3.903804 3.176545 1.092796 2.119419 3.567986 16 17 18 19 20 16 C 0.000000 17 C 1.347096 0.000000 18 C 2.412412 1.445812 0.000000 19 C 2.785219 2.390230 1.354070 0.000000 20 C 2.439394 2.727564 2.345768 1.339321 0.000000 21 C 2.639345 3.742396 4.076376 3.661049 2.644088 22 C 3.099162 4.148917 4.668572 4.602407 3.857256 23 C 4.749318 5.609909 6.343022 6.641841 6.123205 24 C 4.812145 5.549029 5.977526 6.153335 5.720265 25 C 6.045124 6.596559 6.833132 7.031221 6.760398 26 C 7.159501 7.710550 8.056599 8.352022 8.087907 27 C 8.346462 8.785760 8.997432 9.294066 9.132321 28 C 8.577193 8.898773 8.883617 9.099467 9.045062 29 C 7.681925 7.963152 7.799461 7.911545 7.887651 30 C 6.375432 6.762082 6.698646 6.788097 6.658047 31 C 9.932202 10.177127 10.076555 10.295859 10.316471 32 H 5.543367 6.167626 6.857194 6.518128 5.703324 33 H 5.508545 6.106728 5.993672 4.912482 3.916595 34 H 1.082046 2.112311 3.396624 3.867188 3.430126 35 H 3.310504 2.180510 1.088827 2.160943 3.326632 36 H 3.477778 4.395884 4.395103 3.716925 2.707973 37 H 5.579827 6.385679 7.205755 7.610094 7.134644 38 H 7.260196 7.900641 8.426309 8.776694 8.433006 39 H 9.230299 9.679039 9.961615 10.309542 10.140065 40 H 8.141424 8.319271 7.969122 8.004427 8.076763 41 H 5.786128 6.133625 5.915798 5.879233 5.768810 42 H 4.309776 5.251670 5.279867 4.283549 2.976662 43 H 4.675688 5.871746 6.293847 5.559932 4.224980 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889214 2.423790 0.000000 24 C 3.612450 2.217108 1.367523 0.000000 25 C 4.864735 3.588832 2.539638 1.475936 0.000000 26 C 6.094430 4.721505 3.027886 2.508420 1.400691 27 C 7.280068 5.974113 4.409322 3.779582 2.421937 28 C 7.451417 6.309370 5.209270 4.270216 2.794409 29 C 6.491991 5.521608 4.951027 3.765447 2.422113 30 C 5.132286 4.136746 3.769080 2.486361 1.400124 31 C 8.829226 7.726974 6.620057 5.705084 4.229293 32 H 6.294448 7.318582 9.048000 9.453422 10.878846 33 H 5.001092 6.454466 8.791223 8.601213 9.777015 34 H 2.953266 3.063262 4.299286 4.665066 5.990430 35 H 4.927708 5.331826 6.760976 6.311294 6.978917 36 H 1.085128 2.130127 4.480337 3.913539 4.952203 37 H 4.931744 3.482759 1.080097 2.211524 2.943754 38 H 6.289696 4.841276 2.736377 2.738354 2.162905 39 H 8.221021 6.865501 5.070081 4.653119 3.404466 40 H 6.952542 6.157123 5.890495 4.632792 3.404772 41 H 4.483382 3.743913 4.036384 2.679324 2.147797 42 H 2.759270 4.154284 6.486111 6.218657 7.371793 43 H 3.084304 4.121246 6.097211 6.160454 7.451626 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399941 0.000000 29 C 2.788611 2.426189 1.399286 0.000000 30 C 2.413380 2.788295 2.407815 1.385972 0.000000 31 C 3.719592 2.453699 1.434884 2.453901 3.720023 32 H 11.912125 13.227362 13.598203 12.713256 11.340931 33 H 11.049955 12.173983 12.166473 11.029628 9.781775 34 H 6.960226 8.220169 8.625082 7.874666 6.549493 35 H 8.155056 8.975806 8.771035 7.697496 6.729063 36 H 6.256058 7.325673 7.326215 6.255251 4.967417 37 H 2.921600 4.252060 5.282898 5.304888 4.305572 38 H 1.084234 2.130882 3.384535 3.872688 3.402245 39 H 2.146547 1.083913 2.157732 3.408183 3.872193 40 H 3.872642 3.408342 2.157136 1.084037 2.147394 41 H 3.392900 3.871558 3.392103 2.144318 1.083296 42 H 8.614443 9.736271 9.781727 8.713177 7.445223 43 H 8.521137 9.748919 10.031004 9.147015 7.829210 31 32 33 34 35 31 C 0.000000 32 H 15.005398 0.000000 33 H 13.454625 4.167132 0.000000 34 H 10.011575 5.501323 6.077831 0.000000 35 H 9.873900 7.869348 6.987572 4.191534 0.000000 36 H 8.643866 6.864427 4.862386 3.962593 5.182994 37 H 6.622264 9.744733 9.769685 5.004038 7.564061 38 H 4.582549 11.780780 11.258213 6.901376 8.593267 39 H 2.675787 14.044602 13.147143 9.023531 9.926621 40 H 2.676253 13.175346 11.214385 8.458024 7.790325 41 H 4.595459 10.706497 8.908535 6.115639 5.977550 42 H 11.089965 5.196046 2.573654 4.785784 6.274936 43 H 11.395298 4.810056 3.531791 4.753258 7.328370 36 37 38 39 40 36 H 0.000000 37 H 5.552314 0.000000 38 H 6.594292 2.276839 0.000000 39 H 8.315345 4.704734 2.453427 0.000000 40 H 6.585567 6.322819 4.956691 4.303564 0.000000 41 H 4.188600 4.778211 4.296525 4.955459 2.475064 42 H 2.492491 7.491461 8.827692 10.691560 8.991535 43 H 3.230267 6.973018 8.524809 10.600764 9.603510 41 42 43 41 H 0.000000 42 H 6.651326 0.000000 43 H 7.229129 1.775630 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258055 0.0643670 0.0619963 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2612332431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2270806104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000081 0.000188 -0.000798 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2863 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464412 A.U. after 11 cycles NFock= 11 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 0.000019523 0.000000516 -0.000019288 2 9 -0.000004189 -0.000002337 0.000001273 3 9 0.000000350 -0.000000706 -0.000003194 4 8 0.000025055 -0.000014452 0.000019631 5 1 -0.000000027 0.000002916 0.000001531 6 7 0.000006848 -0.000001768 -0.000001944 7 7 -0.000029722 0.000021934 -0.000001629 8 7 0.000037683 -0.000021674 -0.000002808 9 7 -0.000013364 -0.000003751 -0.000005626 10 7 -0.008280967 0.011917506 0.026493647 11 6 0.000009556 -0.000005203 0.000001081 12 6 -0.000008243 0.000005392 0.000002612 13 6 0.000007956 -0.000012025 0.000043950 14 6 -0.000067859 0.000046234 -0.000088002 15 6 0.000012119 0.000028311 0.000023846 16 6 0.000010375 -0.000015497 -0.000015755 17 6 0.000008543 -0.000000453 -0.000010611 18 6 -0.000006899 -0.000001317 -0.000013752 19 6 -0.000003208 0.000001812 0.000003830 20 6 -0.000011473 0.000001372 0.000009881 21 6 0.000014316 -0.000037861 0.000037835 22 6 -0.000006866 -0.000005478 -0.000022707 23 6 0.000001873 0.000016397 0.000004442 24 6 0.000001205 -0.000025121 -0.000004503 25 6 -0.000022170 0.000030889 0.000064966 26 6 0.000068339 -0.000002482 -0.000106772 27 6 0.000027958 0.000322293 0.000044506 28 6 0.000214989 -0.000295738 -0.000649479 29 6 -0.000120190 -0.000203253 0.000235278 30 6 -0.000010387 -0.000082962 -0.000091241 31 6 0.008093874 -0.011661375 -0.025931603 32 1 -0.000001445 0.000004003 -0.000001139 33 1 -0.000006102 0.000005808 -0.000000974 34 1 -0.000003238 0.000001750 0.000013122 35 1 0.000000194 -0.000001645 0.000008216 36 1 0.000030083 -0.000017405 -0.000012259 37 1 0.000000187 0.000003624 0.000000130 38 1 0.000004112 -0.000010233 -0.000016048 39 1 -0.000000388 -0.000004891 0.000010993 40 1 -0.000002044 0.000008718 0.000005334 41 1 0.000007252 -0.000008248 -0.000010074 42 1 -0.000010672 0.000010649 -0.000012580 43 1 0.000007063 0.000005753 -0.000004119 ------------------------------------------------------------------- Cartesian Forces: Max 0.026493647 RMS 0.003722240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208248 RMS 0.001967045 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329762 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55199 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59847 0.00000 0.00000 0.00000 0.00000 2.59847 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74558 0.00000 0.00000 0.00001 0.00001 2.74559 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.98262 -0.00001 0.00000 -0.00002 -0.00002 2.98260 R22 2.77194 0.00000 0.00000 0.00001 0.00001 2.77195 R23 2.78930 -0.00000 0.00000 -0.00000 -0.00000 2.78930 R24 2.77217 -0.00000 0.00000 -0.00000 -0.00000 2.77216 R25 2.99870 0.00001 0.00000 0.00002 0.00002 2.99872 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73219 -0.00000 0.00000 -0.00000 -0.00000 2.73219 R29 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53095 0.00000 0.00000 0.00000 0.00000 2.53095 R32 2.79173 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64550 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86641 -0.00000 0.00000 -0.00000 -0.00000 1.86641 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09508 0.00000 0.00000 0.00001 0.00001 2.09508 A7 2.27735 -0.00000 0.00000 -0.00000 -0.00000 2.27735 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21305 -0.00000 0.00000 -0.00000 -0.00000 2.21305 A14 2.14410 0.00000 0.00000 0.00000 0.00000 2.14410 A15 1.92390 0.00000 0.00000 0.00001 0.00001 1.92391 A16 1.89065 -0.00001 0.00000 -0.00001 -0.00001 1.89063 A17 1.90538 -0.00000 0.00000 -0.00001 -0.00001 1.90537 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87507 0.00000 0.00000 0.00000 0.00000 1.87508 A20 1.90527 0.00000 0.00000 0.00001 0.00001 1.90528 A21 1.97564 -0.00001 0.00000 -0.00001 -0.00001 1.97564 A22 2.00331 0.00001 0.00000 0.00002 0.00002 2.00332 A23 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A24 2.11357 0.00000 0.00000 0.00000 0.00000 2.11357 A25 2.11410 -0.00001 0.00000 -0.00001 -0.00001 2.11409 A26 2.02339 -0.00000 0.00000 -0.00000 -0.00000 2.02339 A27 2.16538 -0.00000 0.00000 -0.00000 -0.00000 2.16538 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11419 -0.00000 0.00000 -0.00000 -0.00000 2.11418 A41 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A42 2.10979 0.00000 0.00000 0.00000 0.00000 2.10980 A43 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A44 2.19289 0.00001 0.00000 0.00002 0.00002 2.19291 A45 2.02692 -0.00001 0.00000 -0.00002 -0.00002 2.02690 A46 2.12890 0.00000 0.00000 0.00000 0.00000 2.12890 A47 1.92568 -0.00000 0.00000 -0.00000 -0.00000 1.92568 A48 1.94685 0.00000 0.00000 0.00000 0.00000 1.94685 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19527 0.00001 0.00000 0.00001 0.00001 2.19529 A51 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10208 -0.00000 0.00000 -0.00001 -0.00001 2.10207 A54 2.24931 -0.00001 0.00000 -0.00002 -0.00002 2.24929 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99699 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07826 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07284 0.00002 0.00000 0.00003 0.00003 2.07287 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08858 A65 2.09891 -0.00003 0.00000 -0.00005 -0.00005 2.09886 A66 2.09580 -0.00004 0.00000 -0.00007 -0.00007 2.09574 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09243 0.00003 0.00000 0.00005 0.00005 2.09248 A69 2.09351 0.00003 0.00000 0.00005 0.00005 2.09356 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00007 -0.00007 2.09556 A72 2.09932 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10778 A74 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08013 A75 2.09525 0.00002 0.00000 0.00003 0.00003 2.09528 A76 3.14179 -0.00001 0.00000 -0.00002 -0.00002 3.14177 A77 3.14108 0.00003 0.00000 0.00004 0.00004 3.14112 D1 0.00664 -0.00000 0.00000 -0.00001 -0.00001 0.00664 D2 3.13259 -0.00000 0.00000 -0.00001 -0.00001 3.13258 D3 -0.00760 0.00000 0.00000 0.00000 0.00000 -0.00759 D4 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D5 -0.84784 -0.00001 0.00000 -0.00002 -0.00002 -0.84786 D6 1.67874 -0.00000 0.00000 -0.00000 -0.00000 1.67873 D7 2.90052 0.00001 0.00000 0.00002 0.00002 2.90054 D8 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D9 3.13468 -0.00001 0.00000 -0.00001 -0.00001 3.13467 D10 0.00685 0.00001 0.00000 0.00001 0.00001 0.00686 D11 -3.13305 0.00000 0.00000 0.00001 0.00001 -3.13304 D12 -0.00099 0.00001 0.00000 0.00002 0.00002 -0.00097 D13 3.11761 0.00000 0.00000 0.00000 0.00000 3.11761 D14 0.00565 -0.00001 0.00000 -0.00001 -0.00001 0.00563 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00393 -0.00001 0.00000 -0.00002 -0.00002 -0.00394 D17 3.13605 -0.00001 0.00000 -0.00001 -0.00001 3.13604 D18 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D19 0.02063 0.00000 0.00000 0.00000 0.00000 0.02063 D20 -0.84339 0.00001 0.00000 0.00002 0.00002 -0.84337 D21 -2.99792 0.00001 0.00000 0.00002 0.00002 -2.99790 D22 1.21237 0.00001 0.00000 0.00002 0.00002 1.21239 D23 2.26970 0.00000 0.00000 0.00000 0.00000 2.26970 D24 0.11517 0.00000 0.00000 0.00000 0.00000 0.11517 D25 -1.95773 0.00000 0.00000 0.00001 0.00001 -1.95773 D26 -0.00370 0.00000 0.00000 0.00001 0.00001 -0.00369 D27 -3.13062 0.00000 0.00000 0.00001 0.00001 -3.13062 D28 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00242 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17830 0.00001 0.00000 0.00002 0.00002 1.17832 D31 -1.30500 -0.00000 0.00000 -0.00001 -0.00001 -1.30501 D32 -2.61098 -0.00001 0.00000 -0.00002 -0.00002 -2.61099 D33 -2.99302 0.00001 0.00000 0.00001 0.00001 -2.99301 D34 0.80686 -0.00001 0.00000 -0.00001 -0.00001 0.80685 D35 -0.49911 -0.00001 0.00000 -0.00002 -0.00002 -0.49914 D36 -0.89605 0.00001 0.00000 0.00002 0.00002 -0.89604 D37 2.90383 -0.00000 0.00000 -0.00000 -0.00000 2.90382 D38 1.59785 -0.00001 0.00000 -0.00001 -0.00001 1.59784 D39 -0.03268 -0.00000 0.00000 -0.00001 -0.00001 -0.03269 D40 -2.58429 0.00000 0.00000 0.00000 0.00000 -2.58428 D41 2.44101 0.00001 0.00000 0.00001 0.00001 2.44101 D42 -0.11060 0.00001 0.00000 0.00002 0.00002 -0.11058 D43 0.08284 -0.00002 0.00000 -0.00003 -0.00003 0.08281 D44 2.67954 -0.00001 0.00000 -0.00002 -0.00002 2.67951 D45 -2.39980 0.00000 0.00000 0.00000 0.00000 -2.39980 D46 0.19690 0.00001 0.00000 0.00001 0.00001 0.19691 D47 -2.87324 0.00001 0.00000 0.00001 0.00001 -2.87323 D48 0.28420 0.00001 0.00000 0.00001 0.00001 0.28421 D49 -0.25173 0.00000 0.00000 0.00000 0.00000 -0.25172 D50 2.90570 0.00000 0.00000 0.00001 0.00001 2.90571 D51 2.31246 0.00000 0.00000 0.00001 0.00001 2.31247 D52 -0.81329 0.00001 0.00000 0.00001 0.00001 -0.81328 D53 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01630 D54 3.06290 -0.00000 0.00000 -0.00001 -0.00001 3.06289 D55 -2.55544 0.00000 0.00000 0.00001 0.00001 -2.55544 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16955 0.00000 0.00000 0.00000 0.00000 1.16955 D58 -2.06704 -0.00000 0.00000 -0.00000 -0.00000 -2.06704 D59 -0.23723 -0.00001 0.00000 -0.00002 -0.00002 -0.23725 D60 -2.57376 -0.00002 0.00000 -0.00003 -0.00003 -2.57379 D61 2.28075 -0.00001 0.00000 -0.00002 -0.00002 2.28073 D62 -0.05578 -0.00002 0.00000 -0.00003 -0.00003 -0.05581 D63 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D64 -0.20718 -0.00000 0.00000 -0.00000 -0.00000 -0.20718 D65 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D66 2.91841 -0.00000 0.00000 -0.00001 -0.00001 2.91840 D67 -2.85061 -0.00000 0.00000 -0.00001 -0.00001 -2.85061 D68 0.45749 0.00000 0.00000 0.00000 0.00000 0.45749 D69 0.48147 -0.00000 0.00000 -0.00000 -0.00000 0.48147 D70 -2.49362 0.00001 0.00000 0.00001 0.00001 -2.49361 D71 -0.24879 0.00000 0.00000 0.00000 0.00000 -0.24879 D72 2.71529 -0.00001 0.00000 -0.00001 -0.00001 2.71528 D73 2.79729 -0.00001 0.00000 -0.00001 -0.00001 2.79728 D74 -0.24647 -0.00000 0.00000 -0.00000 -0.00000 -0.24648 D75 -0.05592 0.00001 0.00000 0.00002 0.00002 -0.05590 D76 3.06917 0.00001 0.00000 0.00002 0.00002 3.06919 D77 1.28157 0.00001 0.00000 0.00001 0.00001 1.28159 D78 -1.87652 0.00001 0.00000 0.00001 0.00001 -1.87650 D79 -2.67357 0.00001 0.00000 0.00002 0.00002 -2.67355 D80 0.45152 0.00001 0.00000 0.00002 0.00002 0.45154 D81 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D82 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D83 -3.12289 0.00000 0.00000 0.00000 0.00000 -3.12288 D84 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D85 -2.96014 0.00001 0.00000 0.00002 0.00002 -2.96011 D86 0.18212 0.00001 0.00000 0.00002 0.00002 0.18214 D87 0.19157 0.00001 0.00000 0.00002 0.00002 0.19159 D88 -2.94936 0.00001 0.00000 0.00002 0.00002 -2.94934 D89 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D90 0.02127 -0.00000 0.00000 -0.00000 -0.00000 0.02126 D91 0.00866 0.00000 0.00000 0.00000 0.00000 0.00866 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13408 0.00000 0.00000 0.00001 0.00001 3.13409 D94 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13619 -0.00000 0.00000 -0.00000 -0.00000 3.13619 D97 -0.00454 -0.00000 0.00000 -0.00001 -0.00001 -0.00455 D98 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12531 -0.00000 0.00000 -0.00000 -0.00000 3.12530 D100 -0.01048 0.00000 0.00000 0.00000 0.00000 -0.01047 D101 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D102 -3.14002 0.00000 0.00000 0.00001 0.00001 -3.14001 D103 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D109 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00098 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D112 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044229 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-4.918472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723453 5.242807 7.312613 2 9 0 -1.079867 8.008390 3.876343 3 9 0 3.941249 9.709970 4.071939 4 8 0 3.115893 5.632736 4.851410 5 1 0 3.285450 5.417794 3.912477 6 7 0 5.204140 7.490593 0.929059 7 7 0 4.352145 6.050041 2.435861 8 7 0 4.957369 7.086668 3.063635 9 7 0 2.066483 7.505136 8.474307 10 7 0 -0.537171 9.415584 15.390675 11 6 0 4.523997 6.341350 1.158985 12 6 0 5.454463 7.932680 2.150881 13 6 0 4.961194 7.155994 4.514879 14 6 0 3.563193 6.916887 5.055483 15 6 0 2.448522 8.029687 4.954033 16 6 0 1.092602 7.555963 4.613823 17 6 0 0.153103 8.429650 4.203115 18 6 0 0.392955 9.848642 4.342061 19 6 0 1.682023 10.262828 4.325872 20 6 0 2.690541 9.393588 4.471133 21 6 0 3.117371 7.539041 6.306810 22 6 0 2.336291 6.872659 7.369045 23 6 0 1.064060 5.466782 8.878917 24 6 0 1.344754 6.720916 9.346322 25 6 0 0.942852 7.282015 10.650998 26 6 0 0.400821 6.472182 11.657023 27 6 0 0.017651 7.014217 12.873189 28 6 0 0.178703 8.385717 13.101949 29 6 0 0.725498 9.204631 12.108053 30 6 0 1.103178 8.651351 10.894610 31 6 0 -0.214844 8.952011 14.360896 32 1 0 4.145945 5.701460 0.375054 33 1 0 5.978195 8.838652 2.416096 34 1 0 0.857531 6.504309 4.711743 35 1 0 -0.448653 10.485800 4.609028 36 1 0 3.761158 8.313129 6.711568 37 1 0 0.505952 4.674680 9.356089 38 1 0 0.283773 5.405619 11.501050 39 1 0 -0.399860 6.379841 13.646582 40 1 0 0.850890 10.266372 12.287325 41 1 0 1.526813 9.279548 10.120373 42 1 0 5.360557 8.121989 4.809532 43 1 0 5.604627 6.366090 4.910164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226376 0.000000 3 F 5.947785 5.305209 0.000000 4 O 2.854550 4.919237 4.232331 0.000000 5 H 3.745849 5.076267 4.344914 0.978031 0.000000 6 N 7.610354 6.960126 4.049472 4.816351 4.108363 7 N 5.598604 5.951208 4.029971 2.745421 1.928204 8 N 5.649057 6.161030 2.988459 2.949761 2.510176 9 N 2.566191 5.594109 5.268480 4.211001 5.162671 10 N 9.368968 11.612689 12.176071 11.778409 12.741420 11 C 6.849597 6.447197 4.491380 4.014834 3.157321 12 C 6.913707 6.758730 3.023084 4.248707 3.759321 13 C 4.687278 6.134226 2.785548 2.416341 2.488443 14 C 3.358842 4.913222 2.985231 1.375052 1.905488 15 C 3.722274 3.689363 2.414472 2.490239 2.933816 16 C 3.610004 2.338416 3.612225 2.801599 3.142012 17 C 4.721329 1.343300 4.000809 4.125669 4.355152 18 C 5.639869 2.402629 3.561262 5.044571 5.308812 19 C 5.841485 3.593411 2.339709 4.875441 5.120179 20 C 5.122328 4.060606 1.350454 3.803885 4.058689 21 C 2.868334 4.872809 3.222787 2.398373 3.203244 22 C 1.742175 5.015874 4.636501 2.912676 3.868514 23 C 1.714139 6.006824 7.027795 4.523094 5.440818 24 C 2.542478 6.120216 6.595100 4.952303 5.915328 25 C 3.989050 7.107388 7.626885 6.409169 7.373652 26 C 4.704744 8.067921 8.975044 7.375138 8.331315 27 C 6.080103 9.117903 10.006184 8.709566 9.670648 28 C 6.766132 9.318700 9.871752 9.180272 10.144301 29 C 6.299857 8.511837 8.670383 8.433937 9.384079 30 C 4.983334 7.378019 7.464862 7.048641 7.998024 31 C 8.197163 10.562411 11.122511 10.608569 11.572044 32 H 7.362647 6.700005 5.456832 4.593854 3.651614 33 H 7.416793 7.255199 2.765892 4.939780 4.603510 34 H 3.017571 2.591073 4.493877 2.424737 2.777433 35 H 6.286207 2.659478 4.490169 6.026356 6.333514 36 H 3.733681 5.618442 2.991862 3.325818 4.055142 37 H 2.445582 6.607273 8.067073 5.293562 6.157170 38 H 4.431951 8.171296 9.332538 7.231197 8.160677 39 H 6.776465 9.928351 11.027638 9.501250 10.452744 40 H 7.123575 8.920253 8.795025 9.049511 9.978670 41 H 4.921124 6.884660 6.526739 6.601999 7.519569 42 H 5.271018 6.508672 2.253921 3.352112 3.524692 43 H 4.700749 6.960488 3.827660 2.595199 2.696892 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186428 1.354619 0.000000 9 N 8.171650 6.618488 6.148796 0.000000 10 N 15.678220 14.249895 13.695609 7.633150 0.000000 11 C 1.355071 1.320911 2.090694 7.804338 15.414517 12 C 1.323235 2.200148 1.340135 7.186579 14.607903 13 C 3.609582 2.432363 1.452903 4.917145 12.394382 14 C 4.477636 2.869894 2.437214 3.778165 11.396168 15 C 4.907593 3.726120 3.279818 3.579586 10.943426 16 C 5.521458 4.199517 4.190435 3.981753 11.056893 17 C 6.092146 5.139813 5.116931 4.770622 11.252113 18 C 6.352675 5.808456 5.486050 5.036683 11.096150 19 C 5.623961 5.333786 4.733828 4.996216 11.316912 20 C 4.741926 4.252360 3.527243 4.470022 11.386615 21 C 5.768635 4.327359 3.756117 2.409057 9.969639 22 C 7.076710 5.392280 5.045038 1.301701 8.892119 23 C 9.188924 7.257043 7.183272 2.307260 7.782028 24 C 9.291802 7.566304 7.256508 1.377064 6.880194 25 C 10.616881 8.979394 8.586185 2.459739 5.404361 26 C 11.798231 10.040966 9.746078 3.737795 4.845988 27 C 13.030305 11.342632 10.983324 4.877385 3.523085 28 C 13.199830 11.689244 11.193342 5.074861 2.609860 29 C 12.164130 10.800708 10.207643 4.229732 3.523414 30 C 10.838702 9.427250 8.867197 2.845986 4.846586 31 C 14.557313 13.095239 12.564211 6.476869 1.174410 32 H 2.151208 2.100227 3.131403 8.554257 16.161534 33 H 2.151210 3.228124 2.128578 7.333599 14.530056 34 H 5.845893 4.195036 4.456913 4.076777 11.156178 35 H 7.380211 6.888126 6.570191 5.490961 10.834995 36 H 6.016325 4.873654 4.030203 2.575271 9.747714 37 H 10.050730 8.035819 8.076371 3.350266 7.744708 38 H 11.845848 9.957137 9.790730 4.092334 5.646498 39 H 13.941807 12.180747 11.882688 5.839656 3.503776 40 H 12.476615 11.273312 10.585373 4.862221 3.504474 41 H 10.059988 8.801361 8.147084 2.479782 5.661680 42 H 3.934616 3.308199 2.069446 4.966085 12.182658 43 H 4.156211 2.791196 2.085148 5.149660 12.524464 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480921 2.536739 0.000000 14 C 4.054268 3.611850 1.517839 0.000000 15 C 4.643325 4.111297 2.696242 1.578324 0.000000 16 C 5.018532 5.023329 3.890471 2.589845 1.476033 17 C 5.721227 5.706406 4.983687 3.826708 2.448019 18 C 6.284789 5.838754 5.305566 4.376593 2.812199 19 C 5.786534 4.938774 4.521184 3.907231 2.443159 20 C 4.862925 3.893211 3.188198 2.690174 1.466966 21 C 5.469292 4.784214 2.599505 1.466850 1.586852 22 C 6.605543 6.170566 3.888015 2.619124 2.680223 23 C 8.504904 8.403736 6.089821 4.792402 4.887733 24 C 8.791140 8.374512 6.050684 4.834374 4.714169 25 C 10.188609 9.645206 7.335865 6.189449 5.939820 26 C 11.279472 10.864580 8.501460 7.333395 7.179761 27 C 12.569108 12.056965 9.711852 8.584688 8.345858 28 C 12.872272 12.164078 9.905666 8.851996 8.465658 29 C 11.937715 11.096226 8.932766 7.938829 7.451798 30 C 10.574521 9.793007 7.604035 6.569280 6.122653 31 C 14.267537 13.500539 11.267702 10.247243 9.820044 32 H 1.080246 3.137535 4.463010 4.870656 5.410078 33 H 3.151434 1.079546 2.875851 4.061008 4.422007 34 H 5.107996 5.452527 4.159748 2.758439 2.217371 35 H 7.335292 6.885324 6.353182 5.388077 3.813809 36 H 5.941465 4.879743 2.757624 2.175155 2.211850 37 H 9.279816 9.328310 7.031602 5.733186 5.865812 38 H 11.216657 10.979424 8.587704 7.388088 7.378028 39 H 13.423336 12.993675 10.617501 9.476349 9.294928 40 H 12.358699 11.374819 9.326305 8.418739 7.831497 41 H 9.895584 8.986284 6.908402 5.948287 5.394698 42 H 4.146927 2.667037 1.086029 2.177908 2.917079 43 H 3.903808 3.176539 1.092796 2.119421 3.567979 16 17 18 19 20 16 C 0.000000 17 C 1.347097 0.000000 18 C 2.412413 1.445812 0.000000 19 C 2.785219 2.390231 1.354071 0.000000 20 C 2.439391 2.727563 2.345770 1.339324 0.000000 21 C 2.639352 3.742406 4.076388 3.661059 2.644094 22 C 3.099180 4.148933 4.668582 4.602414 3.857262 23 C 4.749370 5.609952 6.343039 6.641848 6.123218 24 C 4.812217 5.549089 5.977560 6.153357 5.720295 25 C 6.045242 6.596664 6.833202 7.031275 6.760464 26 C 7.159595 7.710629 8.056625 8.352020 8.087919 27 C 8.346624 8.785897 8.997498 9.294096 9.132376 28 C 8.577411 8.898979 8.883788 9.099617 9.045226 29 C 7.682209 7.963434 7.799741 7.911829 7.887942 30 C 6.375600 6.762242 6.698793 6.788243 6.658205 31 C 9.932965 10.177857 10.077223 10.296506 10.317153 32 H 5.543397 6.167646 6.857201 6.518126 5.703322 33 H 5.508567 6.106752 5.993691 4.912496 3.916606 34 H 1.082046 2.112312 3.396624 3.867188 3.430124 35 H 3.310504 2.180511 1.088828 2.160942 3.326632 36 H 3.477790 4.395904 4.395129 3.716944 2.707980 37 H 5.579878 6.385723 7.205770 7.610100 7.134656 38 H 7.260308 7.900740 8.426357 8.776716 8.433039 39 H 9.230463 9.679183 9.961690 10.309581 10.140124 40 H 8.141705 8.319550 7.969405 8.004718 8.077061 41 H 5.786309 6.133788 5.915944 5.879385 5.768984 42 H 4.309771 5.251664 5.279861 4.283542 2.976653 43 H 4.675679 5.871738 6.293841 5.559926 4.224972 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889226 2.423793 0.000000 24 C 3.612497 2.217159 1.367519 0.000000 25 C 4.864829 3.588935 2.539691 1.475986 0.000000 26 C 6.094474 4.721565 3.027967 2.508429 1.400612 27 C 7.280182 5.974255 4.409504 3.779685 2.421951 28 C 7.451614 6.309573 5.209417 4.270359 2.794502 29 C 6.492277 5.521860 4.951106 3.765564 2.422128 30 C 5.132458 4.136897 3.769088 2.486389 1.400047 31 C 8.829974 7.727740 6.620763 5.705794 4.229952 32 H 6.294474 7.318639 9.048137 9.453551 10.879016 33 H 5.001095 6.454479 8.791262 8.601256 9.777086 34 H 2.953268 3.063278 4.299356 4.665151 5.990564 35 H 4.927716 5.331828 6.760976 6.311309 6.978963 36 H 1.085128 2.130135 4.480338 3.913576 4.952288 37 H 4.931752 3.482757 1.080094 2.211508 2.943784 38 H 6.289745 4.841332 2.736452 2.738346 2.162830 39 H 8.221127 6.865629 5.070243 4.653198 3.404456 40 H 6.952829 6.157367 5.890564 4.632888 3.404763 41 H 4.483582 3.744085 4.036401 2.679346 2.147722 42 H 2.759266 4.154289 6.486132 6.218693 7.371865 43 H 3.084294 4.121253 6.097254 6.160512 7.451727 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399743 0.000000 29 C 2.788390 2.425778 1.399084 0.000000 30 C 2.413163 2.788073 2.407812 1.386075 0.000000 31 C 3.720151 2.454052 1.435450 2.454254 3.720580 32 H 11.912296 13.227605 13.598460 12.713573 11.341136 33 H 11.049978 12.174048 12.166623 11.029904 9.781926 34 H 6.960355 8.220378 8.625315 7.874933 6.549655 35 H 8.155058 8.975839 8.771182 7.697753 6.729185 36 H 6.256075 7.325749 7.326406 6.255562 4.967604 37 H 2.921706 4.252277 5.283025 5.304900 4.305536 38 H 1.084244 2.131002 3.384508 3.872475 3.402053 39 H 2.146617 1.083922 2.157522 3.407778 3.871981 40 H 3.872430 3.407938 2.156922 1.084046 2.147463 41 H 3.392706 3.871342 3.392069 2.144432 1.083301 42 H 8.614463 9.736343 9.781888 8.713454 7.445379 43 H 8.521206 9.749058 10.031195 9.147284 7.829371 31 32 33 34 35 31 C 0.000000 32 H 15.006210 0.000000 33 H 13.455290 4.167130 0.000000 34 H 10.012362 5.501373 6.077858 0.000000 35 H 9.874518 7.869357 6.987591 4.191532 0.000000 36 H 8.644593 6.864422 4.862356 3.962598 5.183018 37 H 6.622930 9.744887 9.769730 5.004109 7.564058 38 H 4.583038 11.780988 11.258266 6.901522 8.593291 39 H 2.675918 14.044858 13.147211 9.023740 9.926665 40 H 2.676384 13.175660 11.214669 8.458286 7.790584 41 H 4.595942 10.706718 8.908708 6.115813 5.977662 42 H 11.090653 5.196042 2.573639 4.785781 6.274928 43 H 11.396033 4.810064 3.531783 4.753251 7.328362 36 37 38 39 40 36 H 0.000000 37 H 5.552313 0.000000 38 H 6.594313 2.276948 0.000000 39 H 8.315414 4.704934 2.453522 0.000000 40 H 6.585885 6.322827 4.956487 4.303148 0.000000 41 H 4.188820 4.778190 4.296364 4.955252 2.475151 42 H 2.492459 7.491483 8.827730 10.691630 8.991821 43 H 3.230231 6.973063 8.524891 10.600899 9.603786 41 42 43 41 H 0.000000 42 H 6.651508 0.000000 43 H 7.229321 1.775635 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257237 0.0643100 0.0619438 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3892369175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3550945246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000093 -0.000175 0.000787 Rot= 1.000000 0.000014 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2426 2269. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1178 223. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452144 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007076 -0.000005496 0.000025716 2 9 0.000002977 -0.000000080 0.000003145 3 9 -0.000004526 -0.000002467 -0.000002287 4 8 0.000019566 -0.000012345 0.000027349 5 1 -0.000000086 0.000000439 -0.000002246 6 7 0.000006678 -0.000001055 0.000000283 7 7 -0.000029593 0.000019197 0.000000455 8 7 0.000033266 -0.000020334 -0.000000475 9 7 -0.000013207 0.000014944 -0.000006481 10 7 0.009148118 -0.013159765 -0.029205122 11 6 0.000008173 -0.000005084 0.000001372 12 6 -0.000006041 0.000006214 0.000001076 13 6 0.000011594 -0.000011377 0.000040933 14 6 -0.000065893 0.000042185 -0.000093436 15 6 0.000015467 0.000018065 0.000035090 16 6 0.000003717 -0.000016177 -0.000014519 17 6 0.000003701 -0.000006384 -0.000012990 18 6 -0.000004581 0.000004754 -0.000012595 19 6 -0.000002905 -0.000009524 0.000002983 20 6 -0.000007449 0.000017632 0.000007664 21 6 0.000012470 -0.000028640 0.000036761 22 6 -0.000011402 0.000033165 0.000021970 23 6 -0.000002608 -0.000020175 -0.000009041 24 6 0.000015370 0.000020518 0.000012274 25 6 0.000015121 -0.000033157 -0.000076076 26 6 -0.000031875 -0.000007534 0.000135846 27 6 -0.000054770 -0.000356648 -0.000058124 28 6 -0.000218921 0.000316662 0.000725712 29 6 0.000151091 0.000215946 -0.000253497 30 6 -0.000039081 0.000100711 0.000082582 31 6 -0.008961520 0.012878951 0.028576483 32 1 -0.000001358 0.000003716 -0.000000792 33 1 -0.000005801 0.000005597 -0.000000969 34 1 -0.000004244 0.000001463 0.000010582 35 1 0.000000750 -0.000002575 0.000008783 36 1 0.000027678 -0.000018353 -0.000008838 37 1 -0.000001191 -0.000003143 -0.000000640 38 1 -0.000004751 0.000009273 0.000014937 39 1 0.000008545 0.000001873 -0.000008562 40 1 -0.000002483 -0.000011532 -0.000005005 41 1 0.000000621 0.000004747 0.000014347 42 1 -0.000010285 0.000009661 -0.000011625 43 1 0.000006743 0.000006133 -0.000003023 ------------------------------------------------------------------- Cartesian Forces: Max 0.029205122 RMS 0.004104846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313353 RMS 0.002169235 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329712 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59847 0.00000 0.00000 0.00000 0.00000 2.59848 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74559 -0.00000 0.00000 -0.00000 -0.00000 2.74559 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98260 -0.00001 0.00000 -0.00001 -0.00001 2.98259 R22 2.77195 -0.00000 0.00000 -0.00000 -0.00000 2.77194 R23 2.78930 0.00000 0.00000 0.00001 0.00001 2.78930 R24 2.77216 0.00000 0.00000 0.00001 0.00001 2.77217 R25 2.99872 0.00000 0.00000 0.00000 0.00000 2.99872 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73219 0.00000 0.00000 0.00000 0.00000 2.73219 R29 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53095 -0.00000 0.00000 -0.00001 -0.00001 2.53095 R32 2.79174 -0.00001 0.00000 -0.00002 -0.00002 2.79173 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86641 0.00000 0.00000 0.00000 0.00000 1.86641 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A7 2.27735 0.00000 0.00000 0.00000 0.00000 2.27735 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21305 -0.00000 0.00000 -0.00000 -0.00000 2.21305 A14 2.14410 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96295 0.00000 0.00000 0.00001 0.00001 1.96296 A19 1.87508 0.00000 0.00000 0.00001 0.00001 1.87508 A20 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A21 1.97564 -0.00000 0.00000 -0.00001 -0.00001 1.97563 A22 2.00332 0.00000 0.00000 0.00001 0.00001 2.00333 A23 2.00848 -0.00000 0.00000 -0.00001 -0.00001 2.00847 A24 2.11357 0.00001 0.00000 0.00001 0.00001 2.11359 A25 2.11409 -0.00000 0.00000 -0.00001 -0.00001 2.11408 A26 2.02339 -0.00001 0.00000 -0.00001 -0.00001 2.02338 A27 2.16538 0.00001 0.00000 0.00001 0.00001 2.16539 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09273 0.00000 0.00000 0.00000 0.00000 2.09274 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11418 0.00000 0.00000 0.00001 0.00001 2.11419 A41 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A42 2.10980 0.00000 0.00000 0.00000 0.00000 2.10980 A43 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A44 2.19291 -0.00000 0.00000 -0.00000 -0.00000 2.19290 A45 2.02690 -0.00000 0.00000 -0.00001 -0.00001 2.02689 A46 2.12890 -0.00001 0.00000 -0.00001 -0.00001 2.12889 A47 1.92568 0.00000 0.00000 0.00001 0.00001 1.92569 A48 1.94685 0.00001 0.00000 0.00001 0.00001 1.94686 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19529 -0.00001 0.00000 -0.00002 -0.00002 2.19527 A51 2.09548 0.00000 0.00000 0.00001 0.00001 2.09548 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10207 0.00001 0.00000 0.00001 0.00001 2.10208 A54 2.24929 0.00001 0.00000 0.00002 0.00002 2.24931 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07826 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07287 -0.00002 0.00000 -0.00003 -0.00003 2.07285 A64 2.08858 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09886 0.00004 0.00000 0.00005 0.00005 2.09891 A66 2.09574 0.00004 0.00000 0.00006 0.00006 2.09580 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09248 -0.00004 0.00000 -0.00005 -0.00005 2.09242 A69 2.09356 -0.00003 0.00000 -0.00004 -0.00004 2.09352 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09556 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09932 A73 2.10778 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08013 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09528 -0.00002 0.00000 -0.00002 -0.00002 2.09526 A76 3.14177 -0.00002 0.00000 -0.00002 -0.00002 3.14174 A77 3.14112 0.00002 0.00000 0.00002 0.00002 3.14115 D1 0.00664 -0.00001 0.00000 -0.00001 -0.00001 0.00663 D2 3.13258 -0.00000 0.00000 -0.00001 -0.00001 3.13257 D3 -0.00759 0.00000 0.00000 0.00001 0.00001 -0.00759 D4 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D5 -0.84786 -0.00001 0.00000 -0.00002 -0.00002 -0.84788 D6 1.67873 0.00000 0.00000 0.00000 0.00000 1.67874 D7 2.90054 0.00001 0.00000 0.00001 0.00001 2.90055 D8 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D9 3.13467 -0.00001 0.00000 -0.00001 -0.00001 3.13466 D10 0.00686 0.00001 0.00000 0.00001 0.00001 0.00687 D11 -3.13304 0.00000 0.00000 0.00001 0.00001 -3.13304 D12 -0.00097 0.00001 0.00000 0.00001 0.00001 -0.00096 D13 3.11761 0.00000 0.00000 0.00000 0.00000 3.11762 D14 0.00563 -0.00001 0.00000 -0.00001 -0.00001 0.00562 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00394 -0.00001 0.00000 -0.00002 -0.00002 -0.00396 D17 3.13604 -0.00001 0.00000 -0.00001 -0.00001 3.13602 D18 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D19 0.02063 0.00000 0.00000 0.00000 0.00000 0.02063 D20 -0.84337 0.00001 0.00000 0.00002 0.00002 -0.84335 D21 -2.99790 0.00001 0.00000 0.00002 0.00002 -2.99788 D22 1.21239 0.00001 0.00000 0.00002 0.00002 1.21241 D23 2.26970 0.00000 0.00000 0.00000 0.00000 2.26970 D24 0.11517 0.00000 0.00000 0.00000 0.00000 0.11517 D25 -1.95773 0.00000 0.00000 0.00000 0.00000 -1.95772 D26 -0.00369 0.00000 0.00000 0.00001 0.00001 -0.00369 D27 -3.13062 0.00000 0.00000 0.00001 0.00001 -3.13061 D28 -0.00242 -0.00000 0.00000 -0.00000 -0.00000 -0.00242 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17832 0.00001 0.00000 0.00001 0.00001 1.17834 D31 -1.30501 -0.00001 0.00000 -0.00001 -0.00001 -1.30502 D32 -2.61099 -0.00001 0.00000 -0.00002 -0.00002 -2.61101 D33 -2.99301 0.00001 0.00000 0.00001 0.00001 -2.99300 D34 0.80685 -0.00001 0.00000 -0.00002 -0.00002 0.80683 D35 -0.49914 -0.00002 0.00000 -0.00002 -0.00002 -0.49916 D36 -0.89604 0.00001 0.00000 0.00002 0.00002 -0.89602 D37 2.90382 -0.00000 0.00000 -0.00000 -0.00000 2.90382 D38 1.59784 -0.00001 0.00000 -0.00001 -0.00001 1.59782 D39 -0.03269 -0.00001 0.00000 -0.00001 -0.00001 -0.03270 D40 -2.58428 -0.00001 0.00000 -0.00001 -0.00001 -2.58429 D41 2.44101 0.00000 0.00000 0.00000 0.00000 2.44102 D42 -0.11058 0.00001 0.00000 0.00001 0.00001 -0.11057 D43 0.08281 -0.00002 0.00000 -0.00003 -0.00003 0.08278 D44 2.67951 -0.00001 0.00000 -0.00002 -0.00002 2.67949 D45 -2.39980 0.00000 0.00000 0.00000 0.00000 -2.39979 D46 0.19691 0.00001 0.00000 0.00001 0.00001 0.19692 D47 -2.87323 0.00000 0.00000 0.00000 0.00000 -2.87322 D48 0.28421 0.00001 0.00000 0.00001 0.00001 0.28422 D49 -0.25172 0.00000 0.00000 0.00000 0.00000 -0.25172 D50 2.90571 0.00000 0.00000 0.00001 0.00001 2.90572 D51 2.31247 0.00001 0.00000 0.00001 0.00001 2.31248 D52 -0.81328 0.00001 0.00000 0.00001 0.00001 -0.81327 D53 0.01630 -0.00000 0.00000 -0.00000 -0.00000 0.01629 D54 3.06289 -0.00001 0.00000 -0.00001 -0.00001 3.06288 D55 -2.55544 0.00000 0.00000 0.00001 0.00001 -2.55543 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16955 0.00000 0.00000 0.00000 0.00000 1.16955 D58 -2.06704 -0.00000 0.00000 -0.00000 -0.00000 -2.06704 D59 -0.23725 -0.00001 0.00000 -0.00001 -0.00001 -0.23726 D60 -2.57379 -0.00002 0.00000 -0.00003 -0.00003 -2.57382 D61 2.28073 -0.00000 0.00000 -0.00001 -0.00001 2.28073 D62 -0.05581 -0.00001 0.00000 -0.00002 -0.00002 -0.05583 D63 3.12843 0.00000 0.00000 0.00000 0.00000 3.12844 D64 -0.20718 -0.00000 0.00000 -0.00000 -0.00000 -0.20718 D65 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D66 2.91840 -0.00000 0.00000 -0.00001 -0.00001 2.91839 D67 -2.85061 -0.00000 0.00000 -0.00001 -0.00001 -2.85062 D68 0.45749 0.00000 0.00000 0.00000 0.00000 0.45750 D69 0.48147 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49361 0.00001 0.00000 0.00001 0.00001 -2.49360 D71 -0.24879 0.00000 0.00000 0.00000 0.00000 -0.24879 D72 2.71528 -0.00001 0.00000 -0.00001 -0.00001 2.71527 D73 2.79728 -0.00001 0.00000 -0.00001 -0.00001 2.79727 D74 -0.24648 -0.00000 0.00000 -0.00000 -0.00000 -0.24648 D75 -0.05590 0.00002 0.00000 0.00002 0.00002 -0.05588 D76 3.06919 0.00002 0.00000 0.00002 0.00002 3.06921 D77 1.28159 0.00001 0.00000 0.00001 0.00001 1.28160 D78 -1.87650 0.00001 0.00000 0.00001 0.00001 -1.87650 D79 -2.67355 0.00001 0.00000 0.00002 0.00002 -2.67353 D80 0.45154 0.00001 0.00000 0.00002 0.00002 0.45156 D81 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13926 -0.00000 0.00000 -0.00001 -0.00001 3.13925 D83 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D84 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D85 -2.96011 0.00001 0.00000 0.00001 0.00001 -2.96010 D86 0.18214 0.00001 0.00000 0.00001 0.00001 0.18215 D87 0.19159 0.00001 0.00000 0.00002 0.00002 0.19160 D88 -2.94934 0.00001 0.00000 0.00001 0.00001 -2.94933 D89 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D90 0.02126 -0.00000 0.00000 -0.00000 -0.00000 0.02126 D91 0.00866 0.00000 0.00000 0.00000 0.00000 0.00866 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D94 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13619 -0.00000 0.00000 -0.00001 -0.00001 3.13618 D97 -0.00455 -0.00000 0.00000 -0.00001 -0.00001 -0.00456 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D99 3.12530 -0.00000 0.00000 -0.00000 -0.00000 3.12530 D100 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D101 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D102 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D103 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D105 0.00324 0.00000 0.00000 0.00000 0.00000 0.00324 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D109 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00097 D110 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D111 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D112 0.00121 0.00000 0.00000 0.00001 0.00001 0.00122 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-3.235308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723279 5.243129 7.313353 2 9 0 -1.080056 8.008491 3.876970 3 9 0 3.941060 9.710077 4.072400 4 8 0 3.115682 5.632889 4.852168 5 1 0 3.285223 5.417872 3.913248 6 7 0 5.203917 7.490418 0.929668 7 7 0 4.351887 6.050010 2.436588 8 7 0 4.957158 7.086661 3.064277 9 7 0 2.066315 7.505535 8.474908 10 7 0 -0.529885 9.405633 15.367307 11 6 0 4.523740 6.341214 1.159689 12 6 0 5.454263 7.932594 2.151453 13 6 0 4.961000 7.156095 4.515514 14 6 0 3.562994 6.917055 5.056137 15 6 0 2.448341 8.029857 4.954627 16 6 0 1.092415 7.556110 4.614460 17 6 0 0.152917 8.429770 4.203697 18 6 0 0.392772 9.848772 4.342547 19 6 0 1.681839 10.262952 4.326322 20 6 0 2.690357 9.393727 4.471632 21 6 0 3.117202 7.539295 6.307429 22 6 0 2.336119 6.872997 7.369705 23 6 0 1.063891 5.467172 8.879622 24 6 0 1.344594 6.721342 9.346936 25 6 0 0.942699 7.282496 10.651533 26 6 0 0.400657 6.472618 11.657626 27 6 0 0.017483 7.014607 12.873692 28 6 0 0.178571 8.386325 13.102326 29 6 0 0.725429 9.205345 12.108268 30 6 0 1.103051 8.651936 10.894984 31 6 0 -0.214826 8.952473 14.360741 32 1 0 4.145656 5.701279 0.375809 33 1 0 5.978022 8.838572 2.416593 34 1 0 0.857339 6.504464 4.712457 35 1 0 -0.448830 10.485949 4.609485 36 1 0 3.761014 8.313395 6.712125 37 1 0 0.505781 4.675096 9.356840 38 1 0 0.283638 5.406056 11.501689 39 1 0 -0.400014 6.380273 13.647115 40 1 0 0.850817 10.267093 12.287447 41 1 0 1.526682 9.280040 10.120676 42 1 0 5.360385 8.122105 4.810088 43 1 0 5.604420 6.366207 4.910849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226341 0.000000 3 F 5.947769 5.305203 0.000000 4 O 2.854493 4.919218 4.232345 0.000000 5 H 3.745787 5.076247 4.344937 0.978032 0.000000 6 N 7.610295 6.960122 4.049500 4.816341 4.108355 7 N 5.598524 5.951164 4.029981 2.745400 1.928185 8 N 5.649004 6.161022 2.988491 2.949754 2.510175 9 N 2.566197 5.594072 5.268467 4.210964 5.162636 10 N 9.341808 11.588035 12.151418 11.751251 12.714274 11 C 6.849522 6.447166 4.491396 4.014817 3.157305 12 C 6.913659 6.758734 3.023122 4.248702 3.759320 13 C 4.687236 6.134221 2.785579 2.416338 2.488448 14 C 3.358810 4.913204 2.985238 1.375054 1.905492 15 C 3.722252 3.689361 2.414472 2.490240 2.933821 16 C 3.609971 2.338412 3.612226 2.801587 3.142000 17 C 4.721301 1.343297 4.000806 4.125656 4.355139 18 C 5.639848 2.402627 3.561258 5.044563 5.308808 19 C 5.841464 3.593407 2.339707 4.875439 5.120183 20 C 5.122313 4.060605 1.350452 3.803894 4.058704 21 C 2.868325 4.872807 3.222793 2.398369 3.203244 22 C 1.742188 5.015854 4.636494 2.912658 3.868498 23 C 1.714114 6.006775 7.027782 4.523018 5.440737 24 C 2.542436 6.120148 6.595067 4.952214 5.915238 25 C 3.988956 7.107272 7.626815 6.409032 7.373515 26 C 4.704644 8.067839 8.975035 7.375009 8.331182 27 C 6.079905 9.117752 10.006136 8.709353 9.670431 28 C 6.765946 9.318482 9.871586 9.180040 10.144070 29 C 6.299689 8.511552 8.670076 8.433667 9.383808 30 C 4.983245 7.377839 7.464691 7.048472 7.997855 31 C 8.196412 10.561685 11.121840 10.607775 11.571251 32 H 7.362563 6.699957 5.456840 4.593835 3.651595 33 H 7.416759 7.255218 2.765941 4.939780 4.603513 34 H 3.017528 2.591068 4.493881 2.424722 2.777416 35 H 6.286185 2.659478 4.490163 6.026345 6.333506 36 H 3.733681 5.618454 2.991870 3.325809 4.055138 37 H 2.445568 6.607222 8.067062 5.293489 6.157086 38 H 4.431848 8.171210 9.332506 7.231048 8.160520 39 H 6.776283 9.928207 11.027588 9.501042 10.452528 40 H 7.123414 8.919960 8.794707 9.049245 9.978401 41 H 4.921013 6.884460 6.526546 6.601803 7.519373 42 H 5.270995 6.508679 2.253957 3.352113 3.524698 43 H 4.700701 6.960475 3.827692 2.595191 2.696891 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186427 1.354619 0.000000 9 N 8.171622 6.618436 6.148769 0.000000 10 N 15.652155 14.223059 13.669303 7.606300 0.000000 11 C 1.355072 1.320911 2.090693 7.804294 15.387859 12 C 1.323235 2.200149 1.340135 7.186560 14.582136 13 C 3.609580 2.432360 1.452902 4.917124 12.368171 14 C 4.477624 2.869870 2.437205 3.778141 11.369473 15 C 4.907595 3.726097 3.279818 3.579557 10.917257 16 C 5.521454 4.199478 4.190428 3.981720 11.030699 17 C 6.092147 5.139775 5.116929 4.770591 11.226964 18 C 6.352691 5.808430 5.486059 5.036657 11.072173 19 C 5.623988 5.333773 4.733846 4.996192 11.292921 20 C 4.741948 4.252355 3.527263 4.470002 11.361595 21 C 5.768629 4.327335 3.756109 2.409038 9.943131 22 C 7.076690 5.392241 5.045018 1.301681 8.865093 23 C 9.188857 7.256949 7.183211 2.307286 7.755105 24 C 9.291730 7.566202 7.256438 1.377053 6.853025 25 C 10.616773 8.979249 8.586076 2.459666 5.377243 26 C 11.798148 10.040834 9.745994 3.737784 4.819774 27 C 13.030165 11.342427 10.983179 4.877297 3.497819 28 C 13.199635 11.689008 11.193144 5.074680 2.582835 29 C 12.163837 10.800404 10.207357 4.229496 3.498180 30 C 10.838531 9.427058 8.867029 2.845854 4.820395 31 C 14.556583 13.094449 12.563470 6.476131 1.147951 32 H 2.151208 2.100228 3.131402 8.554204 16.134682 33 H 2.151209 3.228125 2.128579 7.333595 14.505013 34 H 5.845883 4.194995 4.456902 4.076739 11.129555 35 H 7.380231 6.888100 6.570200 5.490930 10.812233 36 H 6.016317 4.873629 4.030190 2.575275 9.721984 37 H 10.050659 8.035721 8.076309 3.350292 7.718568 38 H 11.845731 9.956977 9.790616 4.092329 5.621516 39 H 13.941661 12.180540 11.882540 5.839582 3.482633 40 H 12.476319 11.273008 10.585087 4.862005 3.483388 41 H 10.059793 8.801141 8.146892 2.479642 5.636699 42 H 3.934612 3.308194 2.069443 4.966081 12.157204 43 H 4.156206 2.791198 2.085145 5.149638 12.498213 11 12 13 14 15 11 C 0.000000 12 C 2.093313 0.000000 13 C 3.480918 2.536739 0.000000 14 C 4.054249 3.611843 1.517838 0.000000 15 C 4.643312 4.111303 2.696244 1.578317 0.000000 16 C 5.018506 5.023332 3.890469 2.589832 1.476037 17 C 5.721202 5.706415 4.983687 3.826694 2.448019 18 C 6.284778 5.838778 5.305575 4.376583 2.812198 19 C 5.786536 4.938807 4.521200 3.907225 2.443156 20 C 4.862930 3.893240 3.188219 2.690176 1.466969 21 C 5.469276 4.784212 2.599499 1.466849 1.586852 22 C 6.605511 6.170552 3.888000 2.619114 2.680209 23 C 8.504814 8.403685 6.089775 4.792360 4.887703 24 C 8.791046 8.374455 6.050623 4.834311 4.714111 25 C 10.188473 9.645113 7.335765 6.189342 5.939718 26 C 11.279351 10.864520 8.501390 7.333318 7.179707 27 C 12.568917 12.056852 9.711720 8.584540 8.345741 28 C 12.872046 12.163898 9.905475 8.851793 8.465455 29 C 11.937412 11.095942 8.932491 7.938552 7.451495 30 C 10.574333 9.792846 7.603877 6.569115 6.122469 31 C 14.266761 13.499831 11.266971 10.246488 9.819300 32 H 1.080246 3.137535 4.463007 4.870634 5.410058 33 H 3.151435 1.079546 2.875853 4.061007 4.422023 34 H 5.107966 5.452524 4.159741 2.758427 2.217376 35 H 7.335283 6.885351 6.353189 5.388064 3.813805 36 H 5.941447 4.879737 2.757609 2.175149 2.211855 37 H 9.279722 9.328257 7.031555 5.733147 5.865785 38 H 11.216504 10.979330 8.587607 7.387993 7.377960 39 H 13.423140 12.993556 10.617368 9.476205 9.294816 40 H 12.358394 11.374532 9.326031 8.418462 7.831192 41 H 9.895370 8.986102 6.908221 5.948094 5.394486 42 H 4.146922 2.667034 1.086029 2.177912 2.917088 43 H 3.903805 3.176536 1.092796 2.119425 3.567980 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412413 1.445813 0.000000 19 C 2.785218 2.390230 1.354069 0.000000 20 C 2.439397 2.727565 2.345768 1.339320 0.000000 21 C 2.639354 3.742408 4.076391 3.661060 2.644100 22 C 3.099164 4.148918 4.668567 4.602397 3.857252 23 C 4.749324 5.609914 6.343017 6.641830 6.123202 24 C 4.812147 5.549029 5.977516 6.153317 5.720255 25 C 6.045125 6.596558 6.833118 7.031198 6.760384 26 C 7.159516 7.710569 8.056604 8.352011 8.087900 27 C 8.346473 8.785774 8.997431 9.294050 9.132310 28 C 8.577193 8.898772 8.883601 9.099439 9.045044 29 C 7.681915 7.963136 7.799429 7.911507 7.887626 30 C 6.375416 6.762058 6.698608 6.788055 6.658022 31 C 9.932205 10.177131 10.076544 10.295837 10.316457 32 H 5.543360 6.167606 6.857175 6.518114 5.703318 33 H 5.508582 6.106776 5.993731 4.912546 3.916646 34 H 1.082046 2.112309 3.396623 3.867187 3.430131 35 H 3.310502 2.180513 1.088827 2.160939 3.326627 36 H 3.477800 4.395920 4.395149 3.716961 2.707994 37 H 5.579834 6.385685 7.205750 7.610083 7.134642 38 H 7.260219 7.900672 8.426325 8.776691 8.433002 39 H 9.230319 9.679066 9.961626 10.309534 10.140059 40 H 8.141409 8.319245 7.969081 8.004382 8.076735 41 H 5.786099 6.133582 5.915741 5.879178 5.768775 42 H 4.309778 5.251676 5.279882 4.283569 2.976680 43 H 4.675671 5.871733 6.293846 5.559941 4.224991 21 22 23 24 25 21 C 0.000000 22 C 1.477319 0.000000 23 C 3.889210 2.423790 0.000000 24 C 3.612449 2.217108 1.367523 0.000000 25 C 4.864735 3.588831 2.539637 1.475936 0.000000 26 C 6.094425 4.721502 3.027888 2.508419 1.400691 27 C 7.280066 5.974111 4.409322 3.779581 2.421937 28 C 7.451418 6.309368 5.209268 4.270215 2.794408 29 C 6.491997 5.521608 4.951025 3.765447 2.422113 30 C 5.132293 4.136748 3.769077 2.486360 1.400124 31 C 8.829230 7.726975 6.620053 5.705083 4.229292 32 H 6.294454 7.318601 9.048034 9.453444 10.878865 33 H 5.001102 6.454476 8.791232 8.601219 9.777019 34 H 2.953268 3.063262 4.299291 4.665067 5.990429 35 H 4.927714 5.331808 6.760955 6.311266 6.978883 36 H 1.085128 2.130137 4.480345 3.913559 4.952231 37 H 4.931740 3.482759 1.080097 2.211522 2.943750 38 H 6.289684 4.841270 2.736378 2.738351 2.162904 39 H 8.221017 6.865499 5.070085 4.653120 3.404467 40 H 6.952553 6.157127 5.890494 4.632793 3.404772 41 H 4.483391 3.743914 4.036378 2.679321 2.147795 42 H 2.759270 4.154286 6.486111 6.218658 7.371796 43 H 3.084287 4.121237 6.097198 6.160447 7.451623 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399941 0.000000 29 C 2.788612 2.426190 1.399285 0.000000 30 C 2.413381 2.788295 2.407815 1.385972 0.000000 31 C 3.719588 2.453693 1.434884 2.453907 3.720026 32 H 11.912153 13.227385 13.598216 12.713262 11.340938 33 H 11.049951 12.173980 12.166472 11.029634 9.781784 34 H 6.960240 8.220179 8.625081 7.874654 6.549477 35 H 8.155044 8.975788 8.770998 7.697440 6.729000 36 H 6.256072 7.325693 7.326246 6.255294 4.967463 37 H 2.921601 4.252057 5.282893 5.304881 4.305563 38 H 1.084234 2.130883 3.384536 3.872688 3.402244 39 H 2.146548 1.083913 2.157731 3.408182 3.872194 40 H 3.872643 3.408342 2.157135 1.084037 2.147395 41 H 3.392899 3.871558 3.392103 2.144320 1.083296 42 H 8.614435 9.736265 9.781729 8.713189 7.445238 43 H 8.521119 9.748905 10.031003 9.147027 7.829225 31 32 33 34 35 31 C 0.000000 32 H 15.005412 0.000000 33 H 13.454628 4.167130 0.000000 34 H 10.011576 5.501333 6.077866 0.000000 35 H 9.873869 7.869332 6.987635 4.191528 0.000000 36 H 8.643903 6.864401 4.862359 3.962604 5.183036 37 H 6.622254 9.744777 9.769697 5.004046 7.564038 38 H 4.582545 11.780813 11.258204 6.901398 8.593270 39 H 2.675775 14.044633 13.147137 9.023551 9.926616 40 H 2.676260 13.175346 11.214395 8.458008 7.790256 41 H 4.595465 10.706493 8.908547 6.115609 5.977465 42 H 11.089971 5.196037 2.573639 4.785784 6.274949 43 H 11.395300 4.810063 3.531782 4.753236 7.328365 36 37 38 39 40 36 H 0.000000 37 H 5.552322 0.000000 38 H 6.594292 2.276846 0.000000 39 H 8.315359 4.704737 2.453432 0.000000 40 H 6.585621 6.322811 4.956691 4.303562 0.000000 41 H 4.188659 4.778200 4.296523 4.955459 2.475069 42 H 2.492454 7.491462 8.827673 10.691549 8.991556 43 H 3.230214 6.973006 8.524775 10.600744 9.603534 41 42 43 41 H 0.000000 42 H 6.651349 0.000000 43 H 7.229154 1.775636 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258059 0.0643670 0.0619963 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2604630561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2263104215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000083 0.000188 -0.000797 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1690 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3266 345. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464414 A.U. after 11 cycles NFock= 11 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 0.000020582 0.000000043 -0.000018752 2 9 -0.000004058 -0.000002372 0.000000762 3 9 0.000000387 -0.000000414 -0.000003070 4 8 0.000023124 -0.000013001 0.000017578 5 1 -0.000000505 0.000003110 0.000001375 6 7 0.000005497 -0.000001164 -0.000001676 7 7 -0.000026191 0.000019507 -0.000001584 8 7 0.000033534 -0.000019378 -0.000002394 9 7 -0.000012260 -0.000004159 -0.000005158 10 7 -0.008281710 0.011917798 0.026493264 11 6 0.000008042 -0.000003622 0.000000592 12 6 -0.000005612 0.000003985 0.000002017 13 6 0.000007643 -0.000009935 0.000039227 14 6 -0.000061443 0.000039266 -0.000082259 15 6 0.000010724 0.000027105 0.000024812 16 6 0.000009395 -0.000013595 -0.000014774 17 6 0.000007977 -0.000000363 -0.000009813 18 6 -0.000006262 -0.000000852 -0.000012345 19 6 -0.000003050 0.000001787 0.000003209 20 6 -0.000010462 0.000000526 0.000008806 21 6 0.000013819 -0.000034426 0.000033334 22 6 -0.000007037 -0.000006455 -0.000023033 23 6 0.000001013 0.000016944 0.000004449 24 6 0.000000832 -0.000024961 -0.000004762 25 6 -0.000022004 0.000030846 0.000065107 26 6 0.000067526 -0.000002363 -0.000107368 27 6 0.000028807 0.000322526 0.000044845 28 6 0.000213191 -0.000294998 -0.000650511 29 6 -0.000121248 -0.000202762 0.000235248 30 6 -0.000008883 -0.000083541 -0.000090875 31 6 0.008096427 -0.011662800 -0.025930135 32 1 -0.000001252 0.000003489 -0.000000821 33 1 -0.000005661 0.000005446 -0.000000628 34 1 -0.000002908 0.000001601 0.000012753 35 1 -0.000000225 -0.000001954 0.000007675 36 1 0.000027626 -0.000016035 -0.000011022 37 1 0.000000190 0.000003478 -0.000000100 38 1 0.000004255 -0.000010289 -0.000015785 39 1 -0.000000650 -0.000005052 0.000010720 40 1 -0.000001983 0.000008739 0.000005119 41 1 0.000006894 -0.000007956 -0.000010037 42 1 -0.000010752 0.000010204 -0.000011257 43 1 0.000006673 0.000006045 -0.000002736 ------------------------------------------------------------------- Cartesian Forces: Max 0.026493264 RMS 0.003722233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208233 RMS 0.001967043 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329747 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29223 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55199 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74559 0.00000 0.00000 0.00001 0.00001 2.74559 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98259 -0.00001 0.00000 -0.00002 -0.00002 2.98257 R22 2.77194 0.00000 0.00000 0.00001 0.00001 2.77195 R23 2.78930 -0.00000 0.00000 -0.00000 -0.00000 2.78930 R24 2.77217 -0.00000 0.00000 -0.00000 -0.00000 2.77217 R25 2.99872 0.00001 0.00000 0.00001 0.00001 2.99873 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73219 -0.00000 0.00000 -0.00000 -0.00000 2.73219 R29 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53095 0.00000 0.00000 0.00000 0.00000 2.53095 R32 2.79173 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86641 -0.00000 0.00000 -0.00000 -0.00000 1.86641 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09508 0.00000 0.00000 0.00001 0.00001 2.09508 A7 2.27735 -0.00000 0.00000 -0.00000 -0.00000 2.27735 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21305 -0.00000 0.00000 -0.00000 -0.00000 2.21305 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 0.00000 0.00000 0.00001 0.00001 1.92391 A16 1.89063 -0.00001 0.00000 -0.00001 -0.00001 1.89062 A17 1.90537 -0.00000 0.00000 -0.00001 -0.00001 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87508 0.00000 0.00000 0.00000 0.00000 1.87508 A20 1.90528 0.00000 0.00000 0.00001 0.00001 1.90529 A21 1.97563 -0.00000 0.00000 -0.00001 -0.00001 1.97562 A22 2.00333 0.00001 0.00000 0.00001 0.00001 2.00335 A23 2.00847 -0.00000 0.00000 -0.00000 -0.00000 2.00847 A24 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A25 2.11408 -0.00001 0.00000 -0.00001 -0.00001 2.11407 A26 2.02338 -0.00000 0.00000 -0.00000 -0.00000 2.02338 A27 2.16539 -0.00000 0.00000 -0.00000 -0.00000 2.16538 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11419 -0.00000 0.00000 -0.00000 -0.00000 2.11419 A41 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A42 2.10980 0.00000 0.00000 0.00000 0.00000 2.10980 A43 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A44 2.19290 0.00001 0.00000 0.00002 0.00002 2.19292 A45 2.02689 -0.00001 0.00000 -0.00002 -0.00002 2.02687 A46 2.12889 0.00000 0.00000 0.00000 0.00000 2.12890 A47 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92568 A48 1.94686 0.00000 0.00000 0.00000 0.00000 1.94687 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19527 0.00001 0.00000 0.00001 0.00001 2.19528 A51 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10208 -0.00001 0.00000 -0.00001 -0.00001 2.10207 A54 2.24931 -0.00001 0.00000 -0.00002 -0.00002 2.24929 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99699 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07826 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07285 0.00002 0.00000 0.00003 0.00003 2.07288 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08858 A65 2.09891 -0.00003 0.00000 -0.00005 -0.00005 2.09886 A66 2.09580 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09242 0.00003 0.00000 0.00005 0.00005 2.09247 A69 2.09352 0.00003 0.00000 0.00005 0.00005 2.09357 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00007 -0.00007 2.09556 A72 2.09932 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10778 A74 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09528 A76 3.14174 -0.00001 0.00000 -0.00001 -0.00001 3.14173 A77 3.14115 0.00002 0.00000 0.00003 0.00003 3.14118 D1 0.00663 -0.00000 0.00000 -0.00001 -0.00001 0.00662 D2 3.13257 -0.00000 0.00000 -0.00001 -0.00001 3.13257 D3 -0.00759 0.00000 0.00000 0.00000 0.00000 -0.00758 D4 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D5 -0.84788 -0.00001 0.00000 -0.00002 -0.00002 -0.84790 D6 1.67874 -0.00000 0.00000 -0.00000 -0.00000 1.67874 D7 2.90055 0.00001 0.00000 0.00001 0.00001 2.90056 D8 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D9 3.13466 -0.00001 0.00000 -0.00001 -0.00001 3.13465 D10 0.00687 0.00001 0.00000 0.00001 0.00001 0.00688 D11 -3.13304 0.00000 0.00000 0.00001 0.00001 -3.13303 D12 -0.00096 0.00001 0.00000 0.00001 0.00001 -0.00094 D13 3.11762 0.00000 0.00000 0.00000 0.00000 3.11762 D14 0.00562 -0.00001 0.00000 -0.00001 -0.00001 0.00561 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00396 -0.00001 0.00000 -0.00002 -0.00002 -0.00398 D17 3.13602 -0.00001 0.00000 -0.00001 -0.00001 3.13601 D18 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D19 0.02063 0.00000 0.00000 0.00000 0.00000 0.02064 D20 -0.84335 0.00001 0.00000 0.00002 0.00002 -0.84334 D21 -2.99788 0.00001 0.00000 0.00002 0.00002 -2.99787 D22 1.21241 0.00001 0.00000 0.00002 0.00002 1.21243 D23 2.26970 0.00000 0.00000 0.00000 0.00000 2.26970 D24 0.11517 0.00000 0.00000 0.00000 0.00000 0.11517 D25 -1.95772 0.00000 0.00000 0.00001 0.00001 -1.95772 D26 -0.00369 0.00000 0.00000 0.00001 0.00001 -0.00368 D27 -3.13061 0.00000 0.00000 0.00001 0.00001 -3.13060 D28 -0.00242 -0.00000 0.00000 -0.00000 -0.00000 -0.00242 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17834 0.00001 0.00000 0.00001 0.00001 1.17835 D31 -1.30502 -0.00000 0.00000 -0.00001 -0.00001 -1.30502 D32 -2.61101 -0.00001 0.00000 -0.00001 -0.00001 -2.61102 D33 -2.99300 0.00000 0.00000 0.00001 0.00001 -2.99300 D34 0.80683 -0.00001 0.00000 -0.00001 -0.00001 0.80682 D35 -0.49916 -0.00001 0.00000 -0.00002 -0.00002 -0.49918 D36 -0.89602 0.00001 0.00000 0.00002 0.00002 -0.89600 D37 2.90382 -0.00000 0.00000 -0.00001 -0.00001 2.90381 D38 1.59782 -0.00001 0.00000 -0.00001 -0.00001 1.59781 D39 -0.03270 -0.00000 0.00000 -0.00001 -0.00001 -0.03271 D40 -2.58429 0.00000 0.00000 0.00000 0.00000 -2.58429 D41 2.44102 0.00001 0.00000 0.00001 0.00001 2.44103 D42 -0.11057 0.00001 0.00000 0.00002 0.00002 -0.11055 D43 0.08278 -0.00002 0.00000 -0.00003 -0.00003 0.08275 D44 2.67949 -0.00001 0.00000 -0.00002 -0.00002 2.67947 D45 -2.39979 0.00000 0.00000 0.00000 0.00000 -2.39979 D46 0.19692 0.00001 0.00000 0.00001 0.00001 0.19693 D47 -2.87322 0.00001 0.00000 0.00001 0.00001 -2.87321 D48 0.28422 0.00001 0.00000 0.00001 0.00001 0.28423 D49 -0.25172 0.00000 0.00000 0.00000 0.00000 -0.25172 D50 2.90572 0.00000 0.00000 0.00001 0.00001 2.90572 D51 2.31248 0.00000 0.00000 0.00001 0.00001 2.31248 D52 -0.81327 0.00001 0.00000 0.00001 0.00001 -0.81326 D53 0.01629 -0.00000 0.00000 -0.00000 -0.00000 0.01629 D54 3.06288 -0.00000 0.00000 -0.00001 -0.00001 3.06288 D55 -2.55543 0.00000 0.00000 0.00000 0.00000 -2.55543 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16955 0.00000 0.00000 0.00000 0.00000 1.16955 D58 -2.06704 -0.00000 0.00000 -0.00000 -0.00000 -2.06705 D59 -0.23726 -0.00001 0.00000 -0.00002 -0.00002 -0.23728 D60 -2.57382 -0.00002 0.00000 -0.00003 -0.00003 -2.57384 D61 2.28073 -0.00001 0.00000 -0.00002 -0.00002 2.28071 D62 -0.05583 -0.00001 0.00000 -0.00002 -0.00002 -0.05585 D63 3.12844 0.00000 0.00000 0.00000 0.00000 3.12844 D64 -0.20718 -0.00000 0.00000 -0.00000 -0.00000 -0.20719 D65 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D66 2.91839 -0.00000 0.00000 -0.00001 -0.00001 2.91839 D67 -2.85062 -0.00000 0.00000 -0.00001 -0.00001 -2.85063 D68 0.45750 0.00000 0.00000 0.00000 0.00000 0.45750 D69 0.48147 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49360 0.00001 0.00000 0.00001 0.00001 -2.49359 D71 -0.24879 0.00000 0.00000 0.00000 0.00000 -0.24878 D72 2.71527 -0.00000 0.00000 -0.00001 -0.00001 2.71527 D73 2.79727 -0.00000 0.00000 -0.00001 -0.00001 2.79726 D74 -0.24648 -0.00000 0.00000 -0.00000 -0.00000 -0.24648 D75 -0.05588 0.00001 0.00000 0.00002 0.00002 -0.05586 D76 3.06921 0.00001 0.00000 0.00002 0.00002 3.06923 D77 1.28160 0.00001 0.00000 0.00002 0.00002 1.28161 D78 -1.87650 0.00001 0.00000 0.00001 0.00001 -1.87648 D79 -2.67353 0.00001 0.00000 0.00002 0.00002 -2.67351 D80 0.45156 0.00001 0.00000 0.00002 0.00002 0.45158 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D83 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12288 D84 0.00900 0.00000 0.00000 0.00000 0.00000 0.00901 D85 -2.96010 0.00001 0.00000 0.00002 0.00002 -2.96008 D86 0.18215 0.00001 0.00000 0.00002 0.00002 0.18217 D87 0.19160 0.00001 0.00000 0.00002 0.00002 0.19163 D88 -2.94933 0.00001 0.00000 0.00002 0.00002 -2.94931 D89 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D90 0.02126 -0.00000 0.00000 -0.00000 -0.00000 0.02126 D91 0.00866 0.00000 0.00000 0.00000 0.00000 0.00867 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13409 0.00000 0.00000 0.00001 0.00001 3.13410 D94 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D97 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00456 D98 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12530 -0.00000 0.00000 -0.00000 -0.00000 3.12530 D100 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D101 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D102 -3.14001 0.00000 0.00000 0.00001 0.00001 -3.14000 D103 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D104 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D105 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D108 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D109 0.00097 -0.00000 0.00000 -0.00001 -0.00001 0.00096 D110 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D111 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D112 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044217 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.918242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723442 5.242805 7.312616 2 9 0 -1.079867 8.008389 3.876346 3 9 0 3.941246 9.709970 4.071946 4 8 0 3.115881 5.632728 4.851396 5 1 0 3.285429 5.417788 3.912462 6 7 0 5.204191 7.490598 0.929064 7 7 0 4.352109 6.050070 2.435840 8 7 0 4.957377 7.086659 3.063633 9 7 0 2.066475 7.505138 8.474303 10 7 0 -0.537143 9.415540 15.390706 11 6 0 4.524001 6.341379 1.158969 12 6 0 5.454504 7.932669 2.150894 13 6 0 4.961185 7.155975 4.514880 14 6 0 3.563171 6.916887 5.055463 15 6 0 2.448522 8.029687 4.954037 16 6 0 1.092603 7.555961 4.613822 17 6 0 0.153105 8.429648 4.203113 18 6 0 0.392952 9.848640 4.342071 19 6 0 1.682018 10.262828 4.325893 20 6 0 2.690539 9.393592 4.471147 21 6 0 3.117379 7.539020 6.306812 22 6 0 2.336288 6.872655 7.369046 23 6 0 1.064057 5.466783 8.878924 24 6 0 1.344750 6.720920 9.346322 25 6 0 0.942844 7.282024 10.650995 26 6 0 0.400855 6.472186 11.657038 27 6 0 0.017678 7.014225 12.873200 28 6 0 0.178696 8.385733 13.101942 29 6 0 0.725457 9.204650 12.108030 30 6 0 1.103130 8.651368 10.894587 31 6 0 -0.214852 8.952021 14.360891 32 1 0 4.145930 5.701517 0.375024 33 1 0 5.978256 8.838626 2.416124 34 1 0 0.857528 6.504308 4.711745 35 1 0 -0.448653 10.485794 4.609057 36 1 0 3.761205 8.313083 6.711557 37 1 0 0.505946 4.674686 9.356100 38 1 0 0.283838 5.405618 11.501079 39 1 0 -0.399801 6.379848 13.646610 40 1 0 0.850821 10.266397 12.287290 41 1 0 1.526741 9.279565 10.120337 42 1 0 5.360561 8.121965 4.809531 43 1 0 5.604603 6.366056 4.910159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226371 0.000000 3 F 5.947786 5.305206 0.000000 4 O 2.854563 4.919227 4.232337 0.000000 5 H 3.745860 5.076252 4.344923 0.978030 0.000000 6 N 7.610383 6.960170 4.049487 4.816369 4.108388 7 N 5.598618 5.951171 4.029953 2.745423 1.928212 8 N 5.649070 6.161040 2.988474 2.949767 2.510190 9 N 2.566192 5.594099 5.268472 4.211012 5.162680 10 N 9.368964 11.612713 12.176082 11.778425 12.741434 11 C 6.849625 6.447200 4.491374 4.014848 3.157341 12 C 6.913723 6.758766 3.023109 4.248718 3.759340 13 C 4.687273 6.134220 2.785563 2.416335 2.488445 14 C 3.358853 4.913196 2.985224 1.375055 1.905489 15 C 3.722277 3.689364 2.414469 2.490244 2.933821 16 C 3.610005 2.338416 3.612222 2.801593 3.142002 17 C 4.721328 1.343300 4.000805 4.125661 4.355140 18 C 5.639864 2.402628 3.561262 5.044569 5.308808 19 C 5.841478 3.593411 2.339711 4.875443 5.120182 20 C 5.122329 4.060608 1.350453 3.803893 4.058699 21 C 2.868329 4.872817 3.222795 2.398372 3.203245 22 C 1.742175 5.015871 4.636499 2.912687 3.868524 23 C 1.714139 6.006826 7.027794 4.523107 5.440830 24 C 2.542478 6.120211 6.595093 4.952315 5.915338 25 C 3.989050 7.107379 7.626875 6.409181 7.373662 26 C 4.704744 8.067939 8.975034 7.375149 8.331325 27 C 6.080103 9.117914 10.006173 8.709577 9.670658 28 C 6.766131 9.318690 9.871738 9.180283 10.144310 29 C 6.299856 8.511807 8.670369 8.433948 9.384088 30 C 4.983332 7.377981 7.464849 7.048653 7.998033 31 C 8.197161 10.562404 11.122501 10.608581 11.572054 32 H 7.362680 6.699991 5.456815 4.593871 3.651635 33 H 7.416806 7.255249 2.765935 4.939790 4.603529 34 H 3.017570 2.591072 4.493877 2.424729 2.777424 35 H 6.286188 2.659480 4.490167 6.026349 6.333506 36 H 3.733679 5.618473 2.991865 3.325800 4.055123 37 H 2.445584 6.607275 8.067072 5.293577 6.157184 38 H 4.431950 8.171332 9.332529 7.231204 8.160686 39 H 6.776467 9.928378 11.027629 9.501262 10.452756 40 H 7.123575 8.920209 8.795010 9.049524 9.978680 41 H 4.921120 6.884600 6.526723 6.602009 7.519575 42 H 5.271019 6.508675 2.253941 3.352111 3.524696 43 H 4.700735 6.960472 3.827678 2.595180 2.696883 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186428 1.354619 0.000000 9 N 8.171664 6.618488 6.148803 0.000000 10 N 15.678246 14.249903 13.695625 7.633157 0.000000 11 C 1.355072 1.320911 2.090694 7.804349 15.414537 12 C 1.323235 2.200147 1.340135 7.186586 14.607921 13 C 3.609584 2.432366 1.452906 4.917142 12.394387 14 C 4.477640 2.869881 2.437215 3.778175 11.396187 15 C 4.907620 3.726102 3.279829 3.579578 10.943438 16 C 5.521492 4.199487 4.190443 3.981748 11.056913 17 C 6.092182 5.139775 5.116940 4.770615 11.252140 18 C 6.352716 5.808423 5.486066 5.036667 11.096169 19 C 5.624003 5.333761 4.733849 4.996194 11.316918 20 C 4.741960 4.252344 3.527264 4.470007 11.386622 21 C 5.768648 4.327350 3.756120 2.409058 9.969653 22 C 7.076729 5.392282 5.045046 1.301701 8.892125 23 C 9.188950 7.257054 7.183282 2.307261 7.782019 24 C 9.291820 7.566308 7.256516 1.377064 6.880194 25 C 10.616897 8.979397 8.586192 2.459739 5.404361 26 C 11.798247 10.040971 9.746081 3.737792 4.845972 27 C 13.030320 11.342635 10.983327 4.877383 3.523063 28 C 13.199841 11.689244 11.193347 5.074860 2.609860 29 C 12.164140 10.800706 10.207651 4.229733 3.523435 30 C 10.838714 9.427248 8.867207 2.845989 4.846601 31 C 14.557327 13.095240 12.564218 6.476870 1.174410 32 H 2.151206 2.100229 3.131403 8.554268 16.161555 33 H 2.151209 3.228124 2.128579 7.333604 14.530073 34 H 5.845932 4.195017 4.456924 4.076770 11.156190 35 H 7.380257 6.888094 6.570207 5.490929 10.834999 36 H 6.016304 4.873618 4.030172 2.575298 9.747760 37 H 10.050761 8.035836 8.076385 3.350266 7.744689 38 H 11.845864 9.957143 9.790728 4.092329 5.646475 39 H 13.941824 12.180754 11.882691 5.839654 3.503735 40 H 12.476625 11.273309 10.585385 4.862225 3.504510 41 H 10.059996 8.801354 8.147095 2.479784 5.661704 42 H 3.934603 3.308193 2.069439 4.966088 12.182672 43 H 4.156204 2.791208 2.085144 5.149658 12.524466 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480924 2.536739 0.000000 14 C 4.054265 3.611852 1.517839 0.000000 15 C 4.643332 4.111319 2.696239 1.578307 0.000000 16 C 5.018536 5.023356 3.890464 2.589820 1.476035 17 C 5.721225 5.706437 4.983682 3.826683 2.448019 18 C 6.284790 5.838793 5.305569 4.376574 2.812199 19 C 5.786539 4.938816 4.521193 3.907215 2.443156 20 C 4.862932 3.893247 3.188209 2.690163 1.466967 21 C 5.469298 4.784221 2.599494 1.466853 1.586860 22 C 6.605558 6.170577 3.888010 2.619135 2.680222 23 C 8.504929 8.403749 6.089815 4.792413 4.887735 24 C 8.791157 8.374521 6.050679 4.834384 4.714165 25 C 10.188623 9.645212 7.335861 6.189460 5.939814 26 C 11.279490 10.864583 8.501448 7.333403 7.179762 27 C 12.569124 12.056967 9.711842 8.584696 8.345856 28 C 12.872282 12.164081 9.905662 8.852006 8.465650 29 C 11.937721 11.096232 8.932771 7.938840 7.451785 30 C 10.574528 9.793015 7.604042 6.569292 6.122638 31 C 14.267548 13.500545 11.267701 10.247255 9.820039 32 H 1.080246 3.137534 4.463014 4.870651 5.410077 33 H 3.151434 1.079546 2.875852 4.061013 4.422036 34 H 5.108012 5.452555 4.159739 2.758418 2.217374 35 H 7.335296 6.885367 6.353182 5.388053 3.813804 36 H 5.941439 4.879715 2.757579 2.175139 2.211860 37 H 9.279848 9.328326 7.031597 5.733199 5.865816 38 H 11.216677 10.979423 8.587683 7.388093 7.378031 39 H 13.423355 12.993676 10.617487 9.476358 9.294931 40 H 12.358702 11.374827 9.326316 8.418752 7.831482 41 H 9.895585 8.986293 6.908414 5.948297 5.394676 42 H 4.146917 2.667023 1.086029 2.177914 2.917082 43 H 3.903810 3.176531 1.092796 2.119427 3.567973 16 17 18 19 20 16 C 0.000000 17 C 1.347097 0.000000 18 C 2.412414 1.445813 0.000000 19 C 2.785219 2.390230 1.354070 0.000000 20 C 2.439394 2.727563 2.345770 1.339322 0.000000 21 C 2.639360 3.742418 4.076402 3.661069 2.644105 22 C 3.099180 4.148934 4.668578 4.602404 3.857258 23 C 4.749376 5.609956 6.343034 6.641837 6.123215 24 C 4.812217 5.549087 5.977548 6.153338 5.720284 25 C 6.045240 6.596659 6.833185 7.031250 6.760449 26 C 7.159607 7.710645 8.056628 8.352008 8.087911 27 C 8.346632 8.785908 8.997494 9.294079 9.132364 28 C 8.577408 8.898974 8.883768 9.099587 9.045206 29 C 7.682195 7.963411 7.799704 7.911788 7.887916 30 C 6.375581 6.762213 6.698751 6.788199 6.658178 31 C 9.932964 10.177855 10.077207 10.296481 10.317137 32 H 5.543391 6.167627 6.857182 6.518113 5.703316 33 H 5.508603 6.106798 5.993748 4.912558 3.916655 34 H 1.082046 2.112310 3.396623 3.867187 3.430128 35 H 3.310501 2.180513 1.088828 2.160939 3.326628 36 H 3.477810 4.395938 4.395171 3.716976 2.707999 37 H 5.579885 6.385728 7.205766 7.610089 7.134654 38 H 7.260329 7.900769 8.426372 8.776712 8.433035 39 H 9.230480 9.679205 9.961697 10.309571 10.140117 40 H 8.141684 8.319517 7.969357 8.004669 8.077031 41 H 5.786276 6.133740 5.915883 5.879327 5.768949 42 H 4.309772 5.251668 5.279874 4.283559 2.976669 43 H 4.675664 5.871725 6.293840 5.559934 4.224982 21 22 23 24 25 21 C 0.000000 22 C 1.477325 0.000000 23 C 3.889223 2.423793 0.000000 24 C 3.612495 2.217158 1.367519 0.000000 25 C 4.864830 3.588935 2.539690 1.475986 0.000000 26 C 6.094470 4.721562 3.027969 2.508429 1.400612 27 C 7.280179 5.974253 4.409504 3.779685 2.421951 28 C 7.451615 6.309572 5.209416 4.270358 2.794501 29 C 6.492283 5.521860 4.951104 3.765564 2.422128 30 C 5.132464 4.136899 3.769085 2.486389 1.400047 31 C 8.829979 7.727740 6.620760 5.705793 4.229951 32 H 6.294478 7.318656 9.048169 9.453570 10.879032 33 H 5.001104 6.454488 8.791271 8.601262 9.777089 34 H 2.953269 3.063276 4.299359 4.665149 5.990560 35 H 4.927721 5.331811 6.760955 6.311279 6.978927 36 H 1.085128 2.130145 4.480347 3.913595 4.952314 37 H 4.931749 3.482758 1.080094 2.211507 2.943781 38 H 6.289735 4.841326 2.736454 2.738344 2.162829 39 H 8.221123 6.865628 5.070246 4.653199 3.404457 40 H 6.952839 6.157370 5.890562 4.632889 3.404763 41 H 4.483591 3.744086 4.036395 2.679344 2.147721 42 H 2.759265 4.154290 6.486131 6.218693 7.371867 43 H 3.084278 4.121244 6.097241 6.160505 7.451724 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399744 0.000000 29 C 2.788391 2.425778 1.399084 0.000000 30 C 2.413163 2.788074 2.407812 1.386075 0.000000 31 C 3.720147 2.454047 1.435450 2.454259 3.720583 32 H 11.912320 13.227626 13.598471 12.713576 11.341140 33 H 11.049975 12.174045 12.166623 11.029910 9.781935 34 H 6.960365 8.220384 8.625310 7.874917 6.549635 35 H 8.155044 8.975818 8.771140 7.697691 6.729118 36 H 6.256089 7.325768 7.326437 6.255604 4.967649 37 H 2.921707 4.252275 5.283019 5.304892 4.305528 38 H 1.084244 2.131004 3.384509 3.872475 3.402053 39 H 2.146618 1.083922 2.157521 3.407777 3.871981 40 H 3.872431 3.407938 2.156921 1.084046 2.147463 41 H 3.392706 3.871343 3.392069 2.144433 1.083301 42 H 8.614454 9.736336 9.781890 8.713465 7.445394 43 H 8.521188 9.749045 10.031195 9.147296 7.829386 31 32 33 34 35 31 C 0.000000 32 H 15.006222 0.000000 33 H 13.455293 4.167128 0.000000 34 H 10.012359 5.501383 6.077892 0.000000 35 H 9.874481 7.869342 6.987652 4.191525 0.000000 36 H 8.644628 6.864397 4.862330 3.962607 5.183057 37 H 6.622921 9.744927 9.769741 5.004114 7.564037 38 H 4.583034 11.781019 11.258256 6.901543 8.593293 39 H 2.675908 14.044885 13.147205 9.023756 9.926657 40 H 2.676390 13.175658 11.214679 8.458264 7.790508 41 H 4.595948 10.706713 8.908720 6.115780 5.977572 42 H 11.090658 5.196033 2.573626 4.785780 6.274938 43 H 11.396035 4.810071 3.531774 4.753231 7.328356 36 37 38 39 40 36 H 0.000000 37 H 5.552320 0.000000 38 H 6.594312 2.276956 0.000000 39 H 8.315427 4.704937 2.453526 0.000000 40 H 6.585937 6.322819 4.956488 4.303147 0.000000 41 H 4.188878 4.778179 4.296362 4.955253 2.475155 42 H 2.492422 7.491483 8.827710 10.691618 8.991841 43 H 3.230180 6.973050 8.524858 10.600879 9.603809 41 42 43 41 H 0.000000 42 H 6.651531 0.000000 43 H 7.229346 1.775640 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257240 0.0643099 0.0619437 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3885903298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3544479326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000092 -0.000175 0.000788 Rot= 1.000000 0.000014 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2317 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452146 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006122 -0.000005913 0.000026200 2 9 0.000003099 -0.000000117 0.000002672 3 9 -0.000004491 -0.000002206 -0.000002168 4 8 0.000017775 -0.000010992 0.000025320 5 1 -0.000000512 0.000000603 -0.000002385 6 7 0.000005459 -0.000000492 0.000000498 7 7 -0.000026366 0.000017012 0.000000490 8 7 0.000029483 -0.000018257 -0.000000118 9 7 -0.000012188 0.000014571 -0.000006049 10 7 0.009145564 -0.013156714 -0.029207284 11 6 0.000006772 -0.000003705 0.000000981 12 6 -0.000003698 0.000004950 0.000000598 13 6 0.000011183 -0.000009517 0.000036592 14 6 -0.000059966 0.000035912 -0.000087772 15 6 0.000014125 0.000016995 0.000035815 16 6 0.000002846 -0.000014457 -0.000013577 17 6 0.000003184 -0.000006287 -0.000012241 18 6 -0.000004047 0.000005090 -0.000011280 19 6 -0.000002765 -0.000009512 0.000002416 20 6 -0.000006499 0.000016830 0.000006621 21 6 0.000012037 -0.000025548 0.000032515 22 6 -0.000011500 0.000032264 0.000021715 23 6 -0.000003372 -0.000019697 -0.000009062 24 6 0.000014999 0.000020667 0.000012037 25 6 0.000015283 -0.000033210 -0.000075948 26 6 -0.000032682 -0.000007410 0.000135306 27 6 -0.000053924 -0.000356479 -0.000057814 28 6 -0.000220477 0.000317225 0.000724870 29 6 0.000150096 0.000216383 -0.000253572 30 6 -0.000037671 0.000100215 0.000082960 31 6 -0.008957405 0.012875001 0.028579543 32 1 -0.000001152 0.000003275 -0.000000537 33 1 -0.000005369 0.000005261 -0.000000691 34 1 -0.000003951 0.000001328 0.000010215 35 1 0.000000403 -0.000002807 0.000008274 36 1 0.000025380 -0.000017101 -0.000007619 37 1 -0.000001187 -0.000003265 -0.000000831 38 1 -0.000004602 0.000009222 0.000015158 39 1 0.000008295 0.000001749 -0.000008798 40 1 -0.000002432 -0.000011515 -0.000005174 41 1 0.000000279 0.000004993 0.000014357 42 1 -0.000010303 0.000009243 -0.000010443 43 1 0.000006421 0.000006412 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.029207284 RMS 0.004104840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313343 RMS 0.002169234 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329724 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74559 -0.00000 0.00000 -0.00000 -0.00000 2.74559 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98257 -0.00001 0.00000 -0.00001 -0.00001 2.98256 R22 2.77195 -0.00000 0.00000 -0.00000 -0.00000 2.77195 R23 2.78930 0.00000 0.00000 0.00001 0.00001 2.78931 R24 2.77217 0.00000 0.00000 0.00001 0.00001 2.77217 R25 2.99873 -0.00000 0.00000 -0.00000 -0.00000 2.99873 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73219 0.00000 0.00000 0.00000 0.00000 2.73219 R29 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53095 -0.00000 0.00000 -0.00001 -0.00001 2.53094 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86641 0.00000 0.00000 0.00000 0.00000 1.86641 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A7 2.27735 0.00000 0.00000 0.00000 0.00000 2.27735 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21305 -0.00000 0.00000 -0.00000 -0.00000 2.21305 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00001 0.00001 1.96297 A19 1.87508 0.00000 0.00000 0.00000 0.00000 1.87509 A20 1.90529 0.00000 0.00000 0.00000 0.00000 1.90529 A21 1.97562 -0.00000 0.00000 -0.00000 -0.00000 1.97562 A22 2.00335 0.00000 0.00000 0.00001 0.00001 2.00335 A23 2.00847 -0.00000 0.00000 -0.00001 -0.00001 2.00847 A24 2.11359 0.00001 0.00000 0.00001 0.00001 2.11360 A25 2.11407 -0.00000 0.00000 -0.00001 -0.00001 2.11406 A26 2.02338 -0.00001 0.00000 -0.00001 -0.00001 2.02336 A27 2.16538 0.00001 0.00000 0.00001 0.00001 2.16539 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11419 0.00000 0.00000 0.00001 0.00001 2.11419 A41 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05772 A42 2.10980 0.00000 0.00000 0.00000 0.00000 2.10981 A43 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A44 2.19292 -0.00000 0.00000 -0.00000 -0.00000 2.19292 A45 2.02687 -0.00000 0.00000 -0.00001 -0.00001 2.02686 A46 2.12890 -0.00001 0.00000 -0.00001 -0.00001 2.12889 A47 1.92568 0.00000 0.00000 0.00001 0.00001 1.92569 A48 1.94687 0.00001 0.00000 0.00001 0.00001 1.94688 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19528 -0.00001 0.00000 -0.00002 -0.00002 2.19526 A51 2.09548 0.00000 0.00000 0.00001 0.00001 2.09549 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10207 0.00001 0.00000 0.00001 0.00001 2.10209 A54 2.24929 0.00001 0.00000 0.00002 0.00002 2.24930 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07826 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07288 -0.00002 0.00000 -0.00003 -0.00003 2.07285 A64 2.08858 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09886 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09580 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09247 -0.00004 0.00000 -0.00005 -0.00005 2.09241 A69 2.09357 -0.00003 0.00000 -0.00004 -0.00004 2.09353 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09556 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10778 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09528 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14173 -0.00001 0.00000 -0.00002 -0.00002 3.14171 A77 3.14118 0.00001 0.00000 0.00002 0.00002 3.14120 D1 0.00662 -0.00000 0.00000 -0.00001 -0.00001 0.00662 D2 3.13257 -0.00000 0.00000 -0.00001 -0.00001 3.13256 D3 -0.00758 0.00000 0.00000 0.00001 0.00001 -0.00758 D4 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D5 -0.84790 -0.00001 0.00000 -0.00002 -0.00002 -0.84792 D6 1.67874 0.00000 0.00000 0.00000 0.00000 1.67874 D7 2.90056 0.00001 0.00000 0.00001 0.00001 2.90057 D8 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D9 3.13465 -0.00000 0.00000 -0.00001 -0.00001 3.13464 D10 0.00688 0.00000 0.00000 0.00001 0.00001 0.00689 D11 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13302 D12 -0.00094 0.00001 0.00000 0.00001 0.00001 -0.00093 D13 3.11762 0.00000 0.00000 0.00000 0.00000 3.11762 D14 0.00561 -0.00001 0.00000 -0.00001 -0.00001 0.00561 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00398 -0.00001 0.00000 -0.00001 -0.00001 -0.00399 D17 3.13601 -0.00001 0.00000 -0.00001 -0.00001 3.13600 D18 -3.11935 -0.00000 0.00000 -0.00000 -0.00000 -3.11935 D19 0.02064 0.00000 0.00000 0.00000 0.00000 0.02064 D20 -0.84334 0.00001 0.00000 0.00002 0.00002 -0.84332 D21 -2.99787 0.00001 0.00000 0.00002 0.00002 -2.99785 D22 1.21243 0.00001 0.00000 0.00002 0.00002 1.21245 D23 2.26970 0.00000 0.00000 0.00000 0.00000 2.26971 D24 0.11517 0.00000 0.00000 0.00000 0.00000 0.11518 D25 -1.95772 0.00000 0.00000 0.00000 0.00000 -1.95771 D26 -0.00368 0.00000 0.00000 0.00001 0.00001 -0.00367 D27 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13060 D28 -0.00242 -0.00000 0.00000 -0.00000 -0.00000 -0.00242 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17835 0.00001 0.00000 0.00001 0.00001 1.17836 D31 -1.30502 -0.00001 0.00000 -0.00001 -0.00001 -1.30503 D32 -2.61102 -0.00001 0.00000 -0.00002 -0.00002 -2.61104 D33 -2.99300 0.00000 0.00000 0.00001 0.00001 -2.99299 D34 0.80682 -0.00001 0.00000 -0.00001 -0.00001 0.80680 D35 -0.49918 -0.00001 0.00000 -0.00002 -0.00002 -0.49921 D36 -0.89600 0.00001 0.00000 0.00002 0.00002 -0.89598 D37 2.90381 -0.00000 0.00000 -0.00001 -0.00001 2.90381 D38 1.59781 -0.00001 0.00000 -0.00001 -0.00001 1.59780 D39 -0.03271 -0.00001 0.00000 -0.00001 -0.00001 -0.03272 D40 -2.58429 -0.00000 0.00000 -0.00001 -0.00001 -2.58430 D41 2.44103 0.00000 0.00000 0.00000 0.00000 2.44103 D42 -0.11055 0.00001 0.00000 0.00001 0.00001 -0.11054 D43 0.08275 -0.00002 0.00000 -0.00002 -0.00002 0.08273 D44 2.67947 -0.00001 0.00000 -0.00002 -0.00002 2.67945 D45 -2.39979 0.00000 0.00000 0.00000 0.00000 -2.39979 D46 0.19693 0.00001 0.00000 0.00001 0.00001 0.19694 D47 -2.87321 0.00000 0.00000 0.00000 0.00000 -2.87321 D48 0.28423 0.00001 0.00000 0.00001 0.00001 0.28424 D49 -0.25172 0.00000 0.00000 0.00000 0.00000 -0.25172 D50 2.90572 0.00000 0.00000 0.00001 0.00001 2.90573 D51 2.31248 0.00000 0.00000 0.00001 0.00001 2.31249 D52 -0.81326 0.00001 0.00000 0.00001 0.00001 -0.81325 D53 0.01629 -0.00000 0.00000 -0.00000 -0.00000 0.01629 D54 3.06288 -0.00001 0.00000 -0.00001 -0.00001 3.06287 D55 -2.55543 0.00000 0.00000 0.00001 0.00001 -2.55542 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16955 0.00000 0.00000 0.00000 0.00000 1.16956 D58 -2.06705 -0.00000 0.00000 -0.00000 -0.00000 -2.06705 D59 -0.23728 -0.00001 0.00000 -0.00001 -0.00001 -0.23729 D60 -2.57384 -0.00001 0.00000 -0.00002 -0.00002 -2.57387 D61 2.28071 -0.00000 0.00000 -0.00000 -0.00000 2.28071 D62 -0.05585 -0.00001 0.00000 -0.00002 -0.00002 -0.05587 D63 3.12844 0.00000 0.00000 0.00000 0.00000 3.12844 D64 -0.20719 -0.00000 0.00000 -0.00000 -0.00000 -0.20719 D65 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D66 2.91839 -0.00000 0.00000 -0.00001 -0.00001 2.91838 D67 -2.85063 -0.00000 0.00000 -0.00001 -0.00001 -2.85063 D68 0.45750 0.00000 0.00000 0.00000 0.00000 0.45751 D69 0.48147 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49359 0.00001 0.00000 0.00001 0.00001 -2.49358 D71 -0.24878 0.00000 0.00000 0.00000 0.00000 -0.24878 D72 2.71527 -0.00001 0.00000 -0.00001 -0.00001 2.71526 D73 2.79726 -0.00001 0.00000 -0.00001 -0.00001 2.79726 D74 -0.24648 -0.00000 0.00000 -0.00000 -0.00000 -0.24649 D75 -0.05586 0.00002 0.00000 0.00002 0.00002 -0.05584 D76 3.06923 0.00002 0.00000 0.00002 0.00002 3.06926 D77 1.28161 0.00001 0.00000 0.00001 0.00001 1.28162 D78 -1.87648 0.00001 0.00000 0.00001 0.00001 -1.87647 D79 -2.67351 0.00001 0.00000 0.00002 0.00002 -2.67349 D80 0.45158 0.00001 0.00000 0.00002 0.00002 0.45160 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13925 -0.00000 0.00000 -0.00001 -0.00001 3.13924 D83 -3.12288 0.00000 0.00000 0.00000 0.00000 -3.12287 D84 0.00901 0.00000 0.00000 0.00000 0.00000 0.00901 D85 -2.96008 0.00001 0.00000 0.00001 0.00001 -2.96007 D86 0.18217 0.00001 0.00000 0.00001 0.00001 0.18218 D87 0.19163 0.00001 0.00000 0.00002 0.00002 0.19164 D88 -2.94931 0.00001 0.00000 0.00001 0.00001 -2.94929 D89 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D90 0.02126 -0.00000 0.00000 -0.00000 -0.00000 0.02125 D91 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D94 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D97 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00457 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D99 3.12530 -0.00000 0.00000 -0.00000 -0.00000 3.12530 D100 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D101 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D102 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D103 3.13431 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D104 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D105 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00096 -0.00000 0.00000 -0.00001 -0.00001 0.00096 D110 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D111 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D112 0.00122 0.00000 0.00000 0.00000 0.00000 0.00123 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044170 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-3.234977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723271 5.243125 7.313357 2 9 0 -1.080055 8.008493 3.876976 3 9 0 3.941057 9.710076 4.072407 4 8 0 3.115670 5.632881 4.852155 5 1 0 3.285202 5.417866 3.913234 6 7 0 5.203964 7.490424 0.929672 7 7 0 4.351852 6.050038 2.436567 8 7 0 4.957166 7.086653 3.064274 9 7 0 2.066308 7.505537 8.474903 10 7 0 -0.529863 9.405597 15.367332 11 6 0 4.523741 6.341242 1.159673 12 6 0 5.454302 7.932583 2.151465 13 6 0 4.960991 7.156076 4.515514 14 6 0 3.562974 6.917054 5.056117 15 6 0 2.448343 8.029856 4.954632 16 6 0 1.092416 7.556109 4.614461 17 6 0 0.152919 8.429770 4.203699 18 6 0 0.392771 9.848772 4.342560 19 6 0 1.681837 10.262953 4.326344 20 6 0 2.690357 9.393731 4.471646 21 6 0 3.117211 7.539275 6.307432 22 6 0 2.336118 6.872991 7.369706 23 6 0 1.063891 5.467172 8.879628 24 6 0 1.344591 6.721345 9.346936 25 6 0 0.942691 7.282504 10.651530 26 6 0 0.400691 6.472621 11.657641 27 6 0 0.017510 7.014614 12.873702 28 6 0 0.178563 8.386341 13.102318 29 6 0 0.725386 9.205364 12.108244 30 6 0 1.103002 8.651953 10.894960 31 6 0 -0.214836 8.952483 14.360735 32 1 0 4.145639 5.701335 0.375780 33 1 0 5.978080 8.838546 2.416618 34 1 0 0.857336 6.504464 4.712462 35 1 0 -0.448828 10.485945 4.609518 36 1 0 3.761061 8.313350 6.712114 37 1 0 0.505779 4.675100 9.356851 38 1 0 0.283704 5.406053 11.501718 39 1 0 -0.399955 6.380278 13.647141 40 1 0 0.850746 10.267117 12.287411 41 1 0 1.526610 9.280057 10.120639 42 1 0 5.360390 8.122081 4.810087 43 1 0 5.604398 6.366174 4.910843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226339 0.000000 3 F 5.947771 5.305200 0.000000 4 O 2.854505 4.919209 4.232351 0.000000 5 H 3.745797 5.076232 4.344945 0.978032 0.000000 6 N 7.610322 6.960165 4.049515 4.816358 4.108379 7 N 5.598537 5.951129 4.029963 2.745402 1.928193 8 N 5.649016 6.161032 2.988505 2.949760 2.510189 9 N 2.566198 5.594060 5.268459 4.210974 5.162645 10 N 9.341804 11.588050 12.151426 11.751265 12.714286 11 C 6.849549 6.447169 4.491389 4.014831 3.157325 12 C 6.913675 6.758770 3.023146 4.248712 3.759338 13 C 4.687231 6.134215 2.785593 2.416332 2.488450 14 C 3.358821 4.913180 2.985231 1.375057 1.905493 15 C 3.722255 3.689362 2.414469 2.490245 2.933826 16 C 3.609974 2.338412 3.612223 2.801582 3.141991 17 C 4.721301 1.343297 4.000802 4.125649 4.355127 18 C 5.639845 2.402626 3.561258 5.044562 5.308804 19 C 5.841458 3.593406 2.339708 4.875441 5.120186 20 C 5.122314 4.060607 1.350451 3.803902 4.058715 21 C 2.868319 4.872815 3.222800 2.398369 3.203245 22 C 1.742188 5.015852 4.636492 2.912668 3.868507 23 C 1.714114 6.006776 7.027781 4.523030 5.440747 24 C 2.542435 6.120141 6.595060 4.952225 5.915247 25 C 3.988956 7.107260 7.626806 6.409043 7.373524 26 C 4.704644 8.067854 8.975026 7.375019 8.331191 27 C 6.079904 9.117759 10.006125 8.709363 9.670440 28 C 6.765944 9.318467 9.871572 9.180051 10.144078 29 C 6.299687 8.511516 8.670061 8.433678 9.383816 30 C 4.983244 7.377797 7.464678 7.048483 7.997863 31 C 8.196410 10.561672 11.121829 10.607786 11.571260 32 H 7.362594 6.699943 5.456823 4.593850 3.651614 33 H 7.416771 7.255267 2.765982 4.939790 4.603531 34 H 3.017528 2.591067 4.493880 2.424715 2.777407 35 H 6.286169 2.659479 4.490162 6.026338 6.333499 36 H 3.733679 5.618483 2.991872 3.325792 4.055120 37 H 2.445569 6.607224 8.067061 5.293502 6.157099 38 H 4.431847 8.171244 9.332497 7.231056 8.160528 39 H 6.776284 9.928230 11.027578 9.501053 10.452539 40 H 7.123413 8.919910 8.794692 9.049257 9.978409 41 H 4.921009 6.884396 6.526530 6.601813 7.519378 42 H 5.270994 6.508681 2.253975 3.352112 3.524703 43 H 4.700686 6.960460 3.827709 2.595174 2.696884 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186427 1.354618 0.000000 9 N 8.171635 6.618436 6.148775 0.000000 10 N 15.652178 14.223065 13.669317 7.606307 0.000000 11 C 1.355072 1.320910 2.090693 7.804303 15.387877 12 C 1.323235 2.200149 1.340135 7.186567 14.582151 13 C 3.609582 2.432363 1.452905 4.917121 12.368176 14 C 4.477627 2.869858 2.437206 3.778151 11.369491 15 C 4.907620 3.726081 3.279830 3.579549 10.917265 16 C 5.521486 4.199451 4.190437 3.981713 11.030713 17 C 6.092182 5.139739 5.116937 4.770583 11.226982 18 C 6.352731 5.808400 5.486075 5.036640 11.072184 19 C 5.624027 5.333750 4.733866 4.996169 11.292921 20 C 4.741980 4.252340 3.527284 4.469987 11.361598 21 C 5.768641 4.327327 3.756112 2.409039 9.943143 22 C 7.076708 5.392243 5.045026 1.301681 8.865098 23 C 9.188882 7.256959 7.183221 2.307287 7.755098 24 C 9.291748 7.566206 7.256445 1.377053 6.853025 25 C 10.616788 8.979251 8.586083 2.459667 5.377242 26 C 11.798163 10.040839 9.745997 3.737782 4.819760 27 C 13.030178 11.342430 10.983182 4.877295 3.497800 28 C 13.199645 11.689007 11.193149 5.074679 2.582835 29 C 12.163846 10.800402 10.207365 4.229498 3.498199 30 C 10.838542 9.427056 8.867039 2.845857 4.820409 31 C 14.556595 13.094449 12.563477 6.476132 1.147951 32 H 2.151206 2.100229 3.131402 8.554213 16.134699 33 H 2.151209 3.228125 2.128580 7.333600 14.505028 34 H 5.845920 4.194978 4.456913 4.076730 11.129562 35 H 7.380276 6.888070 6.570216 5.490897 10.812228 36 H 6.016295 4.873594 4.030161 2.575301 9.722028 37 H 10.050688 8.035736 8.076321 3.350292 7.718551 38 H 11.845746 9.956982 9.790614 4.092324 5.621496 39 H 13.941676 12.180546 11.882542 5.839581 3.482598 40 H 12.476328 11.273004 10.585098 4.862009 3.483419 41 H 10.059801 8.801135 8.146903 2.479645 5.636721 42 H 3.934600 3.308188 2.069436 4.966083 12.157216 43 H 4.156200 2.791210 2.085142 5.149636 12.498216 11 12 13 14 15 11 C 0.000000 12 C 2.093313 0.000000 13 C 3.480921 2.536739 0.000000 14 C 4.054245 3.611845 1.517839 0.000000 15 C 4.643319 4.111326 2.696242 1.578300 0.000000 16 C 5.018511 5.023358 3.890462 2.589809 1.476039 17 C 5.721200 5.706446 4.983682 3.826670 2.448020 18 C 6.284779 5.838816 5.305579 4.376565 2.812199 19 C 5.786540 4.938848 4.521209 3.907210 2.443153 20 C 4.862936 3.893274 3.188229 2.690167 1.466970 21 C 5.469280 4.784218 2.599488 1.466852 1.586859 22 C 6.605525 6.170562 3.887995 2.619124 2.680207 23 C 8.504838 8.403698 6.089769 4.792370 4.887704 24 C 8.791061 8.374463 6.050619 4.834321 4.714107 25 C 10.188485 9.645120 7.335762 6.189352 5.939710 26 C 11.279367 10.864522 8.501378 7.333326 7.179706 27 C 12.568931 12.056855 9.711711 8.584549 8.345737 28 C 12.872054 12.163902 9.905472 8.851802 8.465446 29 C 11.937416 11.095949 8.932496 7.938562 7.451481 30 C 10.574339 9.792855 7.603884 6.569127 6.122453 31 C 14.266770 13.499837 11.266971 10.246499 9.819293 32 H 1.080246 3.137535 4.463011 4.870629 5.410057 33 H 3.151434 1.079546 2.875854 4.061012 4.422051 34 H 5.107981 5.452552 4.159733 2.758407 2.217379 35 H 7.335287 6.885392 6.353189 5.388042 3.813800 36 H 5.941422 4.879710 2.757566 2.175134 2.211863 37 H 9.279751 9.328272 7.031551 5.733159 5.865788 38 H 11.216523 10.979329 8.587586 7.387997 7.377962 39 H 13.423158 12.993558 10.617355 9.476214 9.294817 40 H 12.358395 11.374541 9.326043 8.418475 7.831174 41 H 9.895370 8.986111 6.908234 5.948105 5.394462 42 H 4.146913 2.667021 1.086029 2.177917 2.917090 43 H 3.903808 3.176528 1.092795 2.119430 3.567974 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412414 1.445814 0.000000 19 C 2.785217 2.390229 1.354068 0.000000 20 C 2.439399 2.727565 2.345768 1.339318 0.000000 21 C 2.639361 3.742419 4.076404 3.661069 2.644110 22 C 3.099164 4.148918 4.668563 4.602388 3.857248 23 C 4.749329 5.609918 6.343013 6.641820 6.123199 24 C 4.812145 5.549026 5.977503 6.153297 5.720243 25 C 6.045120 6.596551 6.833099 7.031172 6.760368 26 C 7.159526 7.710582 8.056604 8.351997 8.087890 27 C 8.346478 8.785782 8.997425 9.294031 9.132297 28 C 8.577187 8.898763 8.883578 9.099408 9.045023 29 C 7.681897 7.963109 7.799388 7.911464 7.887599 30 C 6.375394 6.762026 6.698563 6.788010 6.657994 31 C 9.932201 10.177124 10.076524 10.295809 10.316439 32 H 5.543354 6.167588 6.857157 6.518101 5.703311 33 H 5.508618 6.106820 5.993787 4.912605 3.916694 34 H 1.082046 2.112308 3.396623 3.867186 3.430134 35 H 3.310498 2.180515 1.088827 2.160936 3.326624 36 H 3.477819 4.395952 4.395189 3.716991 2.708011 37 H 5.579840 6.385690 7.205745 7.610073 7.134640 38 H 7.260238 7.900699 8.426339 8.776687 8.432998 39 H 9.230334 9.679085 9.961631 10.309523 10.140051 40 H 8.141384 8.319207 7.969028 8.004330 8.076704 41 H 5.786063 6.133531 5.915676 5.879118 5.768739 42 H 4.309779 5.251679 5.279894 4.283584 2.976694 43 H 4.675656 5.871721 6.293845 5.559947 4.225000 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.889207 2.423790 0.000000 24 C 3.612448 2.217107 1.367523 0.000000 25 C 4.864736 3.588831 2.539637 1.475936 0.000000 26 C 6.094421 4.721500 3.027889 2.508419 1.400691 27 C 7.280063 5.974109 4.409322 3.779580 2.421936 28 C 7.451420 6.309367 5.209267 4.270214 2.794407 29 C 6.492003 5.521609 4.951023 3.765447 2.422113 30 C 5.132300 4.136749 3.769074 2.486360 1.400124 31 C 8.829234 7.726975 6.620050 5.705082 4.229291 32 H 6.294457 7.318616 9.048063 9.453462 10.878879 33 H 5.001110 6.454484 8.791241 8.601225 9.777022 34 H 2.953269 3.063259 4.299293 4.665063 5.990422 35 H 4.927718 5.331791 6.760935 6.311236 6.978844 36 H 1.085128 2.130146 4.480354 3.913578 4.952256 37 H 4.931737 3.482760 1.080097 2.211521 2.943746 38 H 6.289674 4.841264 2.736381 2.738349 2.162904 39 H 8.221013 6.865498 5.070087 4.653120 3.404467 40 H 6.952563 6.157130 5.890491 4.632793 3.404773 41 H 4.483401 3.743915 4.036373 2.679319 2.147794 42 H 2.759267 4.154286 6.486109 6.218658 7.371798 43 H 3.084271 4.121228 6.097185 6.160440 7.451621 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399942 0.000000 29 C 2.788612 2.426190 1.399285 0.000000 30 C 2.413382 2.788296 2.407814 1.385972 0.000000 31 C 3.719585 2.453688 1.434884 2.453911 3.720029 32 H 11.912174 13.227404 13.598225 12.713264 11.340940 33 H 11.049948 12.173977 12.166473 11.029640 9.781793 34 H 6.960248 8.220183 8.625073 7.874635 6.549454 35 H 8.155028 8.975764 8.770953 7.697374 6.728929 36 H 6.256085 7.325712 7.326276 6.255336 4.967507 37 H 2.921602 4.252055 5.282888 5.304874 4.305556 38 H 1.084234 2.130884 3.384537 3.872689 3.402244 39 H 2.146549 1.083913 2.157730 3.408182 3.872194 40 H 3.872643 3.408342 2.157134 1.084037 2.147396 41 H 3.392899 3.871559 3.392104 2.144321 1.083296 42 H 8.614425 9.736259 9.781731 8.713200 7.445253 43 H 8.521101 9.748893 10.031003 9.147040 7.829240 31 32 33 34 35 31 C 0.000000 32 H 15.005421 0.000000 33 H 13.454631 4.167128 0.000000 34 H 10.011569 5.501342 6.077899 0.000000 35 H 9.873828 7.869318 6.987695 4.191521 0.000000 36 H 8.643937 6.864376 4.862334 3.962612 5.183073 37 H 6.622246 9.744813 9.769708 5.004050 7.564018 38 H 4.582541 11.780841 11.258195 6.901417 8.593272 39 H 2.675766 14.044658 13.147131 9.023564 9.926607 40 H 2.676266 13.175342 11.214406 8.457982 7.790175 41 H 4.595470 10.706486 8.908561 6.115573 5.977372 42 H 11.089977 5.196029 2.573627 4.785782 6.274957 43 H 11.395303 4.810071 3.531773 4.753217 7.328359 36 37 38 39 40 36 H 0.000000 37 H 5.552329 0.000000 38 H 6.594292 2.276854 0.000000 39 H 8.315372 4.704740 2.453435 0.000000 40 H 6.585672 6.322803 4.956692 4.303561 0.000000 41 H 4.188715 4.778189 4.296521 4.955460 2.475072 42 H 2.492417 7.491461 8.827653 10.691537 8.991576 43 H 3.230165 6.972993 8.524743 10.600724 9.603557 41 42 43 41 H 0.000000 42 H 6.651371 0.000000 43 H 7.229180 1.775642 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258062 0.0643669 0.0619963 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2599159933 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2257633527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000084 0.000187 -0.000796 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2119 376. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464416 A.U. after 11 cycles NFock= 11 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 0.000021449 -0.000000330 -0.000018310 2 9 -0.000003945 -0.000002409 0.000000322 3 9 0.000000420 -0.000000175 -0.000002956 4 8 0.000021447 -0.000011730 0.000015583 5 1 -0.000000889 0.000003252 0.000001251 6 7 0.000004386 -0.000000637 -0.000001500 7 7 -0.000023215 0.000017517 -0.000001555 8 7 0.000030050 -0.000017475 -0.000002080 9 7 -0.000011311 -0.000004506 -0.000004756 10 7 -0.008282331 0.011918042 0.026492945 11 6 0.000006740 -0.000002399 0.000000272 12 6 -0.000003502 0.000002839 0.000001624 13 6 0.000007165 -0.000008260 0.000035198 14 6 -0.000055916 0.000033548 -0.000076693 15 6 0.000009428 0.000026141 0.000025350 16 6 0.000008609 -0.000012021 -0.000013867 17 6 0.000007498 -0.000000262 -0.000009103 18 6 -0.000005803 -0.000000609 -0.000011108 19 6 -0.000002923 0.000001825 0.000002685 20 6 -0.000009561 -0.000000239 0.000007795 21 6 0.000013435 -0.000031606 0.000029313 22 6 -0.000007081 -0.000007295 -0.000023233 23 6 0.000000325 0.000017366 0.000004409 24 6 0.000000466 -0.000024817 -0.000004982 25 6 -0.000021844 0.000030801 0.000065218 26 6 0.000066724 -0.000002239 -0.000107859 27 6 0.000029610 0.000322659 0.000045133 28 6 0.000211726 -0.000294426 -0.000651306 29 6 -0.000122154 -0.000202375 0.000235145 30 6 -0.000007537 -0.000083986 -0.000090492 31 6 0.008098502 -0.011663912 -0.025928967 32 1 -0.000001040 0.000003102 -0.000000612 33 1 -0.000005238 0.000005130 -0.000000399 34 1 -0.000002644 0.000001476 0.000012389 35 1 -0.000000520 -0.000002130 0.000007193 36 1 0.000025462 -0.000014877 -0.000009828 37 1 0.000000194 0.000003374 -0.000000261 38 1 0.000004407 -0.000010334 -0.000015594 39 1 -0.000000889 -0.000005150 0.000010512 40 1 -0.000001943 0.000008752 0.000004982 41 1 0.000006565 -0.000007746 -0.000010048 42 1 -0.000010723 0.000009808 -0.000010186 43 1 0.000006401 0.000006312 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.026492945 RMS 0.003722227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208219 RMS 0.001967041 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329734 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55199 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74559 0.00000 0.00000 0.00001 0.00001 2.74560 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98256 -0.00001 0.00000 -0.00002 -0.00002 2.98254 R22 2.77195 0.00000 0.00000 0.00001 0.00001 2.77195 R23 2.78931 -0.00000 0.00000 -0.00000 -0.00000 2.78931 R24 2.77217 -0.00000 0.00000 -0.00000 -0.00000 2.77217 R25 2.99873 0.00001 0.00000 0.00001 0.00001 2.99874 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73219 -0.00000 0.00000 -0.00000 -0.00000 2.73219 R29 2.55882 0.00000 0.00000 0.00000 0.00000 2.55882 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53094 0.00000 0.00000 0.00000 0.00000 2.53095 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86641 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A7 2.27735 -0.00000 0.00000 -0.00000 -0.00000 2.27734 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21305 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00000 0.00000 0.00001 0.00001 1.92390 A16 1.89062 -0.00001 0.00000 -0.00001 -0.00001 1.89061 A17 1.90536 -0.00000 0.00000 -0.00001 -0.00001 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87509 0.00000 0.00000 0.00000 0.00000 1.87509 A20 1.90529 0.00000 0.00000 0.00001 0.00001 1.90530 A21 1.97562 -0.00000 0.00000 -0.00001 -0.00001 1.97561 A22 2.00335 0.00001 0.00000 0.00001 0.00001 2.00336 A23 2.00847 0.00000 0.00000 0.00000 0.00000 2.00847 A24 2.11360 0.00000 0.00000 0.00000 0.00000 2.11360 A25 2.11406 -0.00001 0.00000 -0.00001 -0.00001 2.11405 A26 2.02336 -0.00000 0.00000 -0.00000 -0.00000 2.02336 A27 2.16539 -0.00000 0.00000 -0.00000 -0.00000 2.16539 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11419 -0.00000 0.00000 -0.00000 -0.00000 2.11419 A41 2.05772 -0.00000 0.00000 -0.00000 -0.00000 2.05772 A42 2.10981 0.00000 0.00000 0.00000 0.00000 2.10981 A43 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A44 2.19292 0.00001 0.00000 0.00002 0.00002 2.19294 A45 2.02686 -0.00001 0.00000 -0.00002 -0.00002 2.02684 A46 2.12889 0.00000 0.00000 0.00000 0.00000 2.12889 A47 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A48 1.94688 0.00000 0.00000 0.00000 0.00000 1.94688 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19526 0.00001 0.00000 0.00002 0.00002 2.19528 A51 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10209 -0.00001 0.00000 -0.00001 -0.00001 2.10208 A54 2.24930 -0.00001 0.00000 -0.00002 -0.00002 2.24929 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99699 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07826 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07285 0.00002 0.00000 0.00003 0.00003 2.07288 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08858 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09886 A66 2.09580 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09241 0.00003 0.00000 0.00005 0.00005 2.09246 A69 2.09353 0.00003 0.00000 0.00005 0.00005 2.09357 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00007 -0.00007 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14171 -0.00000 0.00000 -0.00001 -0.00001 3.14170 A77 3.14120 0.00002 0.00000 0.00003 0.00003 3.14123 D1 0.00662 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D2 3.13256 -0.00000 0.00000 -0.00001 -0.00001 3.13255 D3 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D4 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D5 -0.84792 -0.00001 0.00000 -0.00002 -0.00002 -0.84793 D6 1.67874 -0.00000 0.00000 -0.00000 -0.00000 1.67874 D7 2.90057 0.00001 0.00000 0.00001 0.00001 2.90058 D8 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D9 3.13464 -0.00000 0.00000 -0.00001 -0.00001 3.13464 D10 0.00689 0.00000 0.00000 0.00001 0.00001 0.00689 D11 -3.13302 0.00000 0.00000 0.00001 0.00001 -3.13302 D12 -0.00093 0.00001 0.00000 0.00001 0.00001 -0.00092 D13 3.11762 0.00000 0.00000 0.00000 0.00000 3.11762 D14 0.00561 -0.00000 0.00000 -0.00001 -0.00001 0.00560 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00399 -0.00001 0.00000 -0.00001 -0.00001 -0.00400 D17 3.13600 -0.00001 0.00000 -0.00001 -0.00001 3.13599 D18 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D19 0.02064 0.00000 0.00000 0.00000 0.00000 0.02064 D20 -0.84332 0.00001 0.00000 0.00002 0.00002 -0.84330 D21 -2.99785 0.00001 0.00000 0.00002 0.00002 -2.99783 D22 1.21245 0.00001 0.00000 0.00002 0.00002 1.21247 D23 2.26971 0.00000 0.00000 0.00000 0.00000 2.26971 D24 0.11518 0.00000 0.00000 0.00000 0.00000 0.11518 D25 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95771 D26 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D27 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13059 D28 -0.00242 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17836 0.00001 0.00000 0.00001 0.00001 1.17838 D31 -1.30503 -0.00000 0.00000 -0.00001 -0.00001 -1.30504 D32 -2.61104 -0.00001 0.00000 -0.00001 -0.00001 -2.61105 D33 -2.99299 0.00000 0.00000 0.00001 0.00001 -2.99298 D34 0.80680 -0.00001 0.00000 -0.00001 -0.00001 0.80679 D35 -0.49921 -0.00001 0.00000 -0.00002 -0.00002 -0.49922 D36 -0.89598 0.00001 0.00000 0.00001 0.00001 -0.89597 D37 2.90381 -0.00000 0.00000 -0.00001 -0.00001 2.90380 D38 1.59780 -0.00001 0.00000 -0.00001 -0.00001 1.59779 D39 -0.03272 -0.00000 0.00000 -0.00001 -0.00001 -0.03273 D40 -2.58430 0.00000 0.00000 0.00000 0.00000 -2.58430 D41 2.44103 0.00001 0.00000 0.00001 0.00001 2.44104 D42 -0.11054 0.00001 0.00000 0.00002 0.00002 -0.11053 D43 0.08273 -0.00002 0.00000 -0.00003 -0.00003 0.08270 D44 2.67945 -0.00001 0.00000 -0.00002 -0.00002 2.67943 D45 -2.39979 0.00000 0.00000 0.00000 0.00000 -2.39978 D46 0.19694 0.00001 0.00000 0.00001 0.00001 0.19695 D47 -2.87321 0.00001 0.00000 0.00001 0.00001 -2.87320 D48 0.28424 0.00001 0.00000 0.00001 0.00001 0.28425 D49 -0.25172 0.00000 0.00000 0.00000 0.00000 -0.25171 D50 2.90573 0.00000 0.00000 0.00001 0.00001 2.90574 D51 2.31249 0.00000 0.00000 0.00001 0.00001 2.31249 D52 -0.81325 0.00001 0.00000 0.00001 0.00001 -0.81324 D53 0.01629 -0.00000 0.00000 -0.00000 -0.00000 0.01628 D54 3.06287 -0.00000 0.00000 -0.00001 -0.00001 3.06286 D55 -2.55542 0.00000 0.00000 0.00000 0.00000 -2.55542 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16956 0.00000 0.00000 0.00000 0.00000 1.16956 D58 -2.06705 -0.00000 0.00000 -0.00000 -0.00000 -2.06705 D59 -0.23729 -0.00001 0.00000 -0.00002 -0.00002 -0.23730 D60 -2.57387 -0.00001 0.00000 -0.00002 -0.00002 -2.57389 D61 2.28071 -0.00001 0.00000 -0.00001 -0.00001 2.28069 D62 -0.05587 -0.00001 0.00000 -0.00002 -0.00002 -0.05589 D63 3.12844 0.00000 0.00000 0.00000 0.00000 3.12845 D64 -0.20719 -0.00000 0.00000 -0.00000 -0.00000 -0.20719 D65 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D66 2.91838 -0.00000 0.00000 -0.00001 -0.00001 2.91837 D67 -2.85063 -0.00000 0.00000 -0.00001 -0.00001 -2.85064 D68 0.45751 0.00000 0.00000 0.00000 0.00000 0.45751 D69 0.48147 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49358 0.00001 0.00000 0.00001 0.00001 -2.49357 D71 -0.24878 0.00000 0.00000 0.00000 0.00000 -0.24878 D72 2.71526 -0.00000 0.00000 -0.00001 -0.00001 2.71525 D73 2.79726 -0.00000 0.00000 -0.00001 -0.00001 2.79725 D74 -0.24649 -0.00000 0.00000 -0.00000 -0.00000 -0.24649 D75 -0.05584 0.00001 0.00000 0.00002 0.00002 -0.05582 D76 3.06926 0.00001 0.00000 0.00002 0.00002 3.06927 D77 1.28162 0.00001 0.00000 0.00002 0.00002 1.28164 D78 -1.87647 0.00001 0.00000 0.00002 0.00002 -1.87646 D79 -2.67349 0.00001 0.00000 0.00002 0.00002 -2.67347 D80 0.45160 0.00001 0.00000 0.00002 0.00002 0.45162 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D83 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12287 D84 0.00901 0.00000 0.00000 0.00000 0.00000 0.00901 D85 -2.96007 0.00001 0.00000 0.00002 0.00002 -2.96005 D86 0.18218 0.00001 0.00000 0.00002 0.00002 0.18220 D87 0.19164 0.00001 0.00000 0.00002 0.00002 0.19166 D88 -2.94929 0.00001 0.00000 0.00002 0.00002 -2.94927 D89 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D90 0.02125 -0.00000 0.00000 -0.00000 -0.00000 0.02125 D91 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13410 0.00000 0.00000 0.00001 0.00001 3.13411 D94 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00684 D96 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D97 -0.00457 -0.00000 0.00000 -0.00001 -0.00001 -0.00457 D98 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12530 -0.00000 0.00000 -0.00000 -0.00000 3.12529 D100 -0.01046 0.00000 0.00000 0.00000 0.00000 -0.01046 D101 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00145 D102 -3.14000 0.00000 0.00000 0.00001 0.00001 -3.14000 D103 3.13431 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D104 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D105 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D108 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D109 0.00096 -0.00000 0.00000 -0.00001 -0.00001 0.00095 D110 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D111 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D112 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044207 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.917654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723438 5.242800 7.312621 2 9 0 -1.079867 8.008394 3.876355 3 9 0 3.941245 9.709969 4.071953 4 8 0 3.115869 5.632719 4.851384 5 1 0 3.285407 5.417782 3.912448 6 7 0 5.204234 7.490604 0.929067 7 7 0 4.352074 6.050097 2.435819 8 7 0 4.957385 7.086650 3.063630 9 7 0 2.066470 7.505139 8.474299 10 7 0 -0.537126 9.415510 15.390725 11 6 0 4.524000 6.341407 1.158953 12 6 0 5.454541 7.932658 2.150904 13 6 0 4.961178 7.155955 4.514879 14 6 0 3.563153 6.916885 5.055443 15 6 0 2.448525 8.029686 4.954043 16 6 0 1.092604 7.555961 4.613825 17 6 0 0.153107 8.429650 4.203117 18 6 0 0.392953 9.848643 4.342088 19 6 0 1.682018 10.262829 4.325917 20 6 0 2.690540 9.393595 4.471162 21 6 0 3.117389 7.539000 6.306815 22 6 0 2.336288 6.872649 7.369047 23 6 0 1.064059 5.466782 8.878930 24 6 0 1.344748 6.720922 9.346322 25 6 0 0.942838 7.282030 10.650991 26 6 0 0.400889 6.472188 11.657053 27 6 0 0.017704 7.014232 12.873210 28 6 0 0.178686 8.385747 13.101933 29 6 0 0.725412 9.204669 12.108005 30 6 0 1.103081 8.651383 10.894561 31 6 0 -0.214864 8.952032 14.360883 32 1 0 4.145910 5.701570 0.374996 33 1 0 5.978312 8.838600 2.416147 34 1 0 0.857525 6.504309 4.711751 35 1 0 -0.448650 10.485791 4.609093 36 1 0 3.761252 8.313039 6.711546 37 1 0 0.505946 4.674688 9.356110 38 1 0 0.283906 5.405614 11.501107 39 1 0 -0.399743 6.379852 13.646635 40 1 0 0.850748 10.266420 12.287251 41 1 0 1.526668 9.279582 10.120299 42 1 0 5.360565 8.121942 4.809530 43 1 0 5.604582 6.366024 4.910152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226371 0.000000 3 F 5.947789 5.305203 0.000000 4 O 2.854573 4.919219 4.232342 0.000000 5 H 3.745870 5.076238 4.344932 0.978030 0.000000 6 N 7.610408 6.960210 4.049500 4.816385 4.108411 7 N 5.598629 5.951139 4.029935 2.745425 1.928220 8 N 5.649081 6.161050 2.988487 2.949773 2.510203 9 N 2.566192 5.594085 5.268463 4.211022 5.162688 10 N 9.368961 11.612720 12.176088 11.778438 12.741446 11 C 6.849650 6.447204 4.491367 4.014861 3.157360 12 C 6.913738 6.758801 3.023131 4.248728 3.759358 13 C 4.687268 6.134214 2.785576 2.416329 2.488449 14 C 3.358863 4.913174 2.985218 1.375058 1.905489 15 C 3.722281 3.689365 2.414466 2.490248 2.933826 16 C 3.610009 2.338415 3.612220 2.801588 3.141994 17 C 4.721331 1.343300 4.000801 4.125655 4.355128 18 C 5.639862 2.402628 3.561261 5.044568 5.308805 19 C 5.841473 3.593410 2.339713 4.875445 5.120185 20 C 5.122331 4.060609 1.350453 3.803901 4.058709 21 C 2.868324 4.872825 3.222801 2.398372 3.203247 22 C 1.742176 5.015868 4.636497 2.912697 3.868533 23 C 1.714139 6.006827 7.027792 4.523117 5.440840 24 C 2.542477 6.120203 6.595087 4.952325 5.915346 25 C 3.989049 7.107364 7.626865 6.409192 7.373671 26 C 4.704744 8.067951 8.975026 7.375158 8.331334 27 C 6.080103 9.117917 10.006163 8.709586 9.670666 28 C 6.766129 9.318671 9.871725 9.180292 10.144317 29 C 6.299855 8.511766 8.670354 8.433959 9.384095 30 C 4.983331 7.377935 7.464835 7.048663 7.998040 31 C 8.197159 10.562387 11.122491 10.608591 11.572062 32 H 7.362709 6.699977 5.456797 4.593884 3.651652 33 H 7.416817 7.255297 2.765975 4.939800 4.603546 34 H 3.017571 2.591070 4.493876 2.424724 2.777416 35 H 6.286175 2.659481 4.490166 6.026343 6.333499 36 H 3.733677 5.618501 2.991866 3.325784 4.055107 37 H 2.445585 6.607278 8.067072 5.293589 6.157196 38 H 4.431950 8.171364 9.332520 7.231211 8.160693 39 H 6.776468 9.928398 11.027619 9.501272 10.452766 40 H 7.123574 8.920154 8.794995 9.049535 9.978687 41 H 4.921116 6.884532 6.526707 6.602017 7.519580 42 H 5.271017 6.508677 2.253957 3.352110 3.524701 43 H 4.700720 6.960458 3.827693 2.595165 2.696878 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186428 1.354618 0.000000 9 N 8.171676 6.618487 6.148810 0.000000 10 N 15.678266 14.249908 13.695638 7.633163 0.000000 11 C 1.355072 1.320911 2.090694 7.804358 15.414552 12 C 1.323235 2.200147 1.340134 7.186592 14.607935 13 C 3.609586 2.432369 1.452908 4.917140 12.394392 14 C 4.477642 2.869869 2.437216 3.778184 11.396204 15 C 4.907644 3.726087 3.279841 3.579569 10.943443 16 C 5.521523 4.199462 4.190452 3.981740 11.056921 17 C 6.092216 5.139741 5.116949 4.770605 11.252151 18 C 6.352754 5.808395 5.486082 5.036649 11.096172 19 C 5.624040 5.333740 4.733868 4.996171 11.316913 20 C 4.741990 4.252329 3.527283 4.469992 11.386622 21 C 5.768659 4.327342 3.756122 2.409059 9.969664 22 C 7.076745 5.392284 5.045054 1.301701 8.892129 23 C 9.188973 7.257064 7.183292 2.307261 7.782013 24 C 9.291836 7.566312 7.256523 1.377064 6.880193 25 C 10.616911 8.979399 8.586199 2.459739 5.404360 26 C 11.798261 10.040975 9.746083 3.737790 4.845960 27 C 13.030332 11.342638 10.983330 4.877381 3.523047 28 C 13.199851 11.689243 11.193353 5.074859 2.609860 29 C 12.164148 10.800703 10.207660 4.229735 3.523451 30 C 10.838724 9.427246 8.867217 2.845992 4.846612 31 C 14.557337 13.095240 12.564225 6.476871 1.174410 32 H 2.151205 2.100230 3.131404 8.554276 16.161568 33 H 2.151208 3.228124 2.128580 7.333609 14.530086 34 H 5.845969 4.195003 4.456936 4.076760 11.156192 35 H 7.380300 6.888066 6.570223 5.490895 10.834986 36 H 6.016283 4.873584 4.030144 2.575322 9.747802 37 H 10.050788 8.035850 8.076397 3.350266 7.744674 38 H 11.845878 9.957148 9.790726 4.092323 5.646458 39 H 13.941838 12.180759 11.882692 5.839652 3.503704 40 H 12.476632 11.273304 10.585396 4.862228 3.504538 41 H 10.060004 8.801348 8.147107 2.479788 5.661723 42 H 3.934593 3.308187 2.069433 4.966089 12.182683 43 H 4.156200 2.791221 2.085141 5.149656 12.524470 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480926 2.536740 0.000000 14 C 4.054261 3.611854 1.517840 0.000000 15 C 4.643338 4.111342 2.696238 1.578292 0.000000 16 C 5.018541 5.023382 3.890458 2.589799 1.476037 17 C 5.721223 5.706468 4.983677 3.826661 2.448020 18 C 6.284791 5.838831 5.305573 4.376557 2.812200 19 C 5.786542 4.938856 4.521201 3.907201 2.443154 20 C 4.862937 3.893280 3.188219 2.690155 1.466967 21 C 5.469301 4.784227 2.599484 1.466855 1.586865 22 C 6.605571 6.170586 3.888006 2.619145 2.680220 23 C 8.504951 8.403761 6.089810 4.792423 4.887736 24 C 8.791170 8.374529 6.050675 4.834394 4.714160 25 C 10.188634 9.645219 7.335859 6.189470 5.939806 26 C 11.279505 10.864586 8.501436 7.333411 7.179760 27 C 12.569136 12.056970 9.711833 8.584705 8.345851 28 C 12.872289 12.164084 9.905660 8.852015 8.465639 29 C 11.937724 11.096239 8.932777 7.938851 7.451769 30 C 10.574533 9.793023 7.604050 6.569303 6.122621 31 C 14.267555 13.500550 11.267702 10.247265 9.820030 32 H 1.080246 3.137534 4.463018 4.870645 5.410075 33 H 3.151433 1.079546 2.875852 4.061017 4.422064 34 H 5.108027 5.452584 4.159732 2.758399 2.217377 35 H 7.335300 6.885407 6.353182 5.388032 3.813799 36 H 5.941414 4.879689 2.757537 2.175125 2.211868 37 H 9.279875 9.328341 7.031593 5.733210 5.865818 38 H 11.216695 10.979422 8.587663 7.388097 7.378033 39 H 13.423371 12.993677 10.617475 9.476366 9.294930 40 H 12.358702 11.374836 9.326329 8.418764 7.831463 41 H 9.895584 8.986303 6.908428 5.948308 5.394651 42 H 4.146909 2.667011 1.086030 2.177918 2.917083 43 H 3.903813 3.176524 1.092795 2.119431 3.567968 16 17 18 19 20 16 C 0.000000 17 C 1.347096 0.000000 18 C 2.412414 1.445814 0.000000 19 C 2.785218 2.390229 1.354069 0.000000 20 C 2.439396 2.727564 2.345770 1.339321 0.000000 21 C 2.639366 3.742428 4.076414 3.661077 2.644114 22 C 3.099180 4.148933 4.668573 4.602394 3.857253 23 C 4.749379 5.609960 6.343030 6.641827 6.123212 24 C 4.812213 5.549082 5.977534 6.153318 5.720273 25 C 6.045233 6.596649 6.833164 7.031223 6.760433 26 C 7.159615 7.710655 8.056626 8.351994 8.087901 27 C 8.346635 8.785912 8.997485 9.294059 9.132350 28 C 8.577398 8.898960 8.883741 9.099554 9.045184 29 C 7.682174 7.963381 7.799660 7.911743 7.887888 30 C 6.375555 6.762177 6.698703 6.788152 6.658150 31 C 9.932957 10.177843 10.077183 10.296450 10.317118 32 H 5.543385 6.167610 6.857165 6.518100 5.703309 33 H 5.508638 6.106841 5.993802 4.912615 3.916701 34 H 1.082046 2.112309 3.396623 3.867186 3.430131 35 H 3.310497 2.180515 1.088828 2.160937 3.326625 36 H 3.477828 4.395967 4.395208 3.717004 2.708015 37 H 5.579890 6.385732 7.205762 7.610080 7.134652 38 H 7.260347 7.900795 8.426384 8.776708 8.433031 39 H 9.230492 9.679222 9.961700 10.309559 10.140108 40 H 8.141656 8.319474 7.969300 8.004615 8.076999 41 H 5.786237 6.133685 5.915815 5.879266 5.768912 42 H 4.309772 5.251671 5.279884 4.283572 2.976681 43 H 4.675650 5.871715 6.293839 5.559939 4.224990 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889220 2.423793 0.000000 24 C 3.612494 2.217158 1.367519 0.000000 25 C 4.864830 3.588934 2.539689 1.475986 0.000000 26 C 6.094465 4.721560 3.027970 2.508429 1.400612 27 C 7.280177 5.974251 4.409504 3.779684 2.421950 28 C 7.451616 6.309571 5.209414 4.270358 2.794501 29 C 6.492289 5.521861 4.951101 3.765563 2.422127 30 C 5.132471 4.136900 3.769082 2.486389 1.400047 31 C 8.829982 7.727741 6.620757 5.705792 4.229950 32 H 6.294480 7.318669 9.048195 9.453586 10.879044 33 H 5.001113 6.454496 8.791279 8.601267 9.777093 34 H 2.953269 3.063273 4.299360 4.665143 5.990551 35 H 4.927724 5.331794 6.760936 6.311248 6.978886 36 H 1.085128 2.130153 4.480355 3.913614 4.952339 37 H 4.931747 3.482758 1.080094 2.211506 2.943777 38 H 6.289725 4.841320 2.736456 2.738342 2.162829 39 H 8.221119 6.865626 5.070249 4.653199 3.404457 40 H 6.952849 6.157373 5.890559 4.632889 3.404763 41 H 4.483601 3.744088 4.036390 2.679342 2.147720 42 H 2.759261 4.154289 6.486128 6.218692 7.371868 43 H 3.084261 4.121235 6.097227 6.160498 7.451722 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399744 0.000000 29 C 2.788391 2.425779 1.399083 0.000000 30 C 2.413164 2.788074 2.407811 1.386075 0.000000 31 C 3.720145 2.454044 1.435450 2.454263 3.720585 32 H 11.912340 13.227642 13.598477 12.713575 11.341140 33 H 11.049972 12.174042 12.166624 11.029917 9.781944 34 H 6.960371 8.220385 8.625299 7.874894 6.549608 35 H 8.155027 8.975792 8.771092 7.697621 6.729044 36 H 6.256101 7.325786 7.326466 6.255645 4.967692 37 H 2.921708 4.252274 5.283015 5.304886 4.305521 38 H 1.084244 2.131004 3.384510 3.872476 3.402053 39 H 2.146619 1.083922 2.157521 3.407777 3.871981 40 H 3.872431 3.407938 2.156920 1.084046 2.147464 41 H 3.392705 3.871343 3.392069 2.144434 1.083301 42 H 8.614444 9.736330 9.781892 8.713477 7.445407 43 H 8.521171 9.749034 10.031196 9.147310 7.829402 31 32 33 34 35 31 C 0.000000 32 H 15.006228 0.000000 33 H 13.455296 4.167127 0.000000 34 H 10.012348 5.501392 6.077924 0.000000 35 H 9.874436 7.869328 6.987710 4.191519 0.000000 36 H 8.644661 6.864372 4.862306 3.962615 5.183091 37 H 6.622914 9.744960 9.769751 5.004118 7.564017 38 H 4.583031 11.781045 11.258248 6.901560 8.593294 39 H 2.675900 14.044907 13.147200 9.023766 9.926645 40 H 2.676396 13.175651 11.214690 8.458235 7.790422 41 H 4.595952 10.706705 8.908734 6.115741 5.977476 42 H 11.090663 5.196025 2.573614 4.785778 6.274945 43 H 11.396039 4.810080 3.531765 4.753213 7.328351 36 37 38 39 40 36 H 0.000000 37 H 5.552327 0.000000 38 H 6.594312 2.276964 0.000000 39 H 8.315440 4.704940 2.453529 0.000000 40 H 6.585987 6.322812 4.956488 4.303146 0.000000 41 H 4.188934 4.778170 4.296361 4.955253 2.475157 42 H 2.492386 7.491481 8.827690 10.691606 8.991861 43 H 3.230132 6.973037 8.524827 10.600860 9.603834 41 42 43 41 H 0.000000 42 H 6.651553 0.000000 43 H 7.229372 1.775645 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257243 0.0643099 0.0619437 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3881416353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3539992304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000091 -0.000176 0.000788 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1226. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2836 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452147 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005345 -0.000006241 0.000026598 2 9 0.000003204 -0.000000154 0.000002264 3 9 -0.000004460 -0.000001989 -0.000002059 4 8 0.000016214 -0.000009805 0.000023371 5 1 -0.000000852 0.000000724 -0.000002496 6 7 0.000004455 -0.000000004 0.000000639 7 7 -0.000023644 0.000015215 0.000000514 8 7 0.000026299 -0.000016525 0.000000154 9 7 -0.000011313 0.000014252 -0.000005678 10 7 0.009143509 -0.013154382 -0.029208971 11 6 0.000005573 -0.000002632 0.000000725 12 6 -0.000001820 0.000003924 0.000000282 13 6 0.000010648 -0.000008024 0.000032877 14 6 -0.000054841 0.000030740 -0.000082332 15 6 0.000012877 0.000016135 0.000036172 16 6 0.000002142 -0.000013027 -0.000012707 17 6 0.000002742 -0.000006182 -0.000011569 18 6 -0.000003658 0.000005249 -0.000010123 19 6 -0.000002650 -0.000009452 0.000001933 20 6 -0.000005650 0.000016104 0.000005649 21 6 0.000011700 -0.000022995 0.000028735 22 6 -0.000011491 0.000031483 0.000021562 23 6 -0.000003985 -0.000019329 -0.000009115 24 6 0.000014640 0.000020801 0.000011833 25 6 0.000015438 -0.000033260 -0.000075845 26 6 -0.000033472 -0.000007285 0.000134852 27 6 -0.000053127 -0.000356393 -0.000057540 28 6 -0.000221743 0.000317662 0.000724216 29 6 0.000149237 0.000216731 -0.000253701 30 6 -0.000036407 0.000099829 0.000083343 31 6 -0.008954099 0.012871980 0.028581933 32 1 -0.000000939 0.000002938 -0.000000370 33 1 -0.000004957 0.000004964 -0.000000507 34 1 -0.000003714 0.000001214 0.000009856 35 1 0.000000157 -0.000002933 0.000007819 36 1 0.000023356 -0.000016037 -0.000006460 37 1 -0.000001181 -0.000003353 -0.000000963 38 1 -0.000004449 0.000009181 0.000015320 39 1 0.000008069 0.000001675 -0.000008980 40 1 -0.000002397 -0.000011505 -0.000005280 41 1 -0.000000035 0.000005171 0.000014330 42 1 -0.000010232 0.000008870 -0.000009483 43 1 0.000006197 0.000006664 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.029208971 RMS 0.004104835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313338 RMS 0.002169232 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329735 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55199 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59848 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74560 -0.00000 0.00000 -0.00000 -0.00000 2.74560 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98254 -0.00001 0.00000 -0.00001 -0.00001 2.98253 R22 2.77195 -0.00000 0.00000 -0.00000 -0.00000 2.77195 R23 2.78931 0.00000 0.00000 0.00001 0.00001 2.78931 R24 2.77217 0.00000 0.00000 0.00001 0.00001 2.77217 R25 2.99874 -0.00000 0.00000 -0.00000 -0.00000 2.99874 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73219 0.00000 0.00000 0.00000 0.00000 2.73220 R29 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53095 -0.00000 0.00000 -0.00001 -0.00001 2.53094 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86640 0.00000 0.00000 0.00000 0.00000 1.86641 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A7 2.27734 0.00000 0.00000 0.00000 0.00000 2.27734 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89061 -0.00000 0.00000 -0.00000 -0.00000 1.89061 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87509 0.00000 0.00000 0.00000 0.00000 1.87509 A20 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A21 1.97561 -0.00000 0.00000 -0.00000 -0.00000 1.97561 A22 2.00336 0.00000 0.00000 0.00001 0.00001 2.00337 A23 2.00847 -0.00000 0.00000 -0.00001 -0.00001 2.00846 A24 2.11360 0.00001 0.00000 0.00001 0.00001 2.11362 A25 2.11405 -0.00000 0.00000 -0.00001 -0.00001 2.11404 A26 2.02336 -0.00001 0.00000 -0.00001 -0.00001 2.02335 A27 2.16539 0.00001 0.00000 0.00001 0.00001 2.16540 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11419 0.00000 0.00000 0.00001 0.00001 2.11420 A41 2.05772 -0.00000 0.00000 -0.00000 -0.00000 2.05772 A42 2.10981 0.00000 0.00000 0.00000 0.00000 2.10981 A43 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A44 2.19294 -0.00000 0.00000 -0.00001 -0.00001 2.19293 A45 2.02684 -0.00000 0.00000 -0.00000 -0.00000 2.02684 A46 2.12889 -0.00001 0.00000 -0.00001 -0.00001 2.12888 A47 1.92569 0.00000 0.00000 0.00001 0.00001 1.92569 A48 1.94688 0.00001 0.00000 0.00001 0.00001 1.94689 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19528 -0.00001 0.00000 -0.00002 -0.00002 2.19526 A51 2.09548 0.00000 0.00000 0.00001 0.00001 2.09549 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10208 0.00001 0.00000 0.00001 0.00001 2.10209 A54 2.24929 0.00001 0.00000 0.00002 0.00002 2.24930 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07826 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07288 -0.00002 0.00000 -0.00003 -0.00003 2.07285 A64 2.08858 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09886 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09580 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09246 -0.00004 0.00000 -0.00005 -0.00005 2.09241 A69 2.09357 -0.00003 0.00000 -0.00004 -0.00004 2.09353 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14170 -0.00001 0.00000 -0.00002 -0.00002 3.14169 A77 3.14123 0.00001 0.00000 0.00001 0.00001 3.14124 D1 0.00661 -0.00000 0.00000 -0.00001 -0.00001 0.00661 D2 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13255 D3 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00757 D4 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D5 -0.84793 -0.00001 0.00000 -0.00002 -0.00002 -0.84795 D6 1.67874 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90058 0.00000 0.00000 0.00001 0.00001 2.90059 D8 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00794 D9 3.13464 -0.00000 0.00000 -0.00001 -0.00001 3.13463 D10 0.00689 0.00000 0.00000 0.00001 0.00001 0.00690 D11 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13301 D12 -0.00092 0.00001 0.00000 0.00001 0.00001 -0.00091 D13 3.11762 0.00000 0.00000 0.00000 0.00000 3.11762 D14 0.00560 -0.00000 0.00000 -0.00001 -0.00001 0.00559 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00400 -0.00001 0.00000 -0.00001 -0.00001 -0.00401 D17 3.13599 -0.00001 0.00000 -0.00001 -0.00001 3.13598 D18 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D19 0.02064 0.00000 0.00000 0.00000 0.00000 0.02064 D20 -0.84330 0.00001 0.00000 0.00002 0.00002 -0.84329 D21 -2.99783 0.00001 0.00000 0.00002 0.00002 -2.99781 D22 1.21247 0.00001 0.00000 0.00002 0.00002 1.21248 D23 2.26971 0.00000 0.00000 0.00000 0.00000 2.26971 D24 0.11518 0.00000 0.00000 0.00000 0.00000 0.11519 D25 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D26 -0.00367 0.00000 0.00000 0.00001 0.00001 -0.00366 D27 -3.13059 0.00000 0.00000 0.00001 0.00001 -3.13058 D28 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17838 0.00001 0.00000 0.00001 0.00001 1.17839 D31 -1.30504 -0.00001 0.00000 -0.00001 -0.00001 -1.30505 D32 -2.61105 -0.00001 0.00000 -0.00001 -0.00001 -2.61107 D33 -2.99298 0.00000 0.00000 0.00001 0.00001 -2.99298 D34 0.80679 -0.00001 0.00000 -0.00001 -0.00001 0.80677 D35 -0.49922 -0.00001 0.00000 -0.00002 -0.00002 -0.49924 D36 -0.89597 0.00001 0.00000 0.00001 0.00001 -0.89596 D37 2.90380 -0.00000 0.00000 -0.00001 -0.00001 2.90379 D38 1.59779 -0.00001 0.00000 -0.00001 -0.00001 1.59778 D39 -0.03273 -0.00001 0.00000 -0.00001 -0.00001 -0.03274 D40 -2.58430 -0.00000 0.00000 -0.00001 -0.00001 -2.58431 D41 2.44104 0.00000 0.00000 0.00000 0.00000 2.44104 D42 -0.11053 0.00001 0.00000 0.00001 0.00001 -0.11052 D43 0.08270 -0.00001 0.00000 -0.00002 -0.00002 0.08268 D44 2.67943 -0.00001 0.00000 -0.00002 -0.00002 2.67942 D45 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D46 0.19695 0.00001 0.00000 0.00001 0.00001 0.19696 D47 -2.87320 0.00000 0.00000 0.00000 0.00000 -2.87319 D48 0.28425 0.00000 0.00000 0.00001 0.00001 0.28426 D49 -0.25171 0.00000 0.00000 0.00000 0.00000 -0.25171 D50 2.90574 0.00000 0.00000 0.00001 0.00001 2.90574 D51 2.31249 0.00000 0.00000 0.00001 0.00001 2.31250 D52 -0.81324 0.00001 0.00000 0.00001 0.00001 -0.81323 D53 0.01628 -0.00000 0.00000 -0.00000 -0.00000 0.01628 D54 3.06286 -0.00001 0.00000 -0.00001 -0.00001 3.06285 D55 -2.55542 0.00000 0.00000 0.00001 0.00001 -2.55541 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16956 0.00000 0.00000 0.00000 0.00000 1.16956 D58 -2.06705 -0.00000 0.00000 -0.00000 -0.00000 -2.06705 D59 -0.23730 -0.00000 0.00000 -0.00001 -0.00001 -0.23731 D60 -2.57389 -0.00001 0.00000 -0.00002 -0.00002 -2.57391 D61 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 D62 -0.05589 -0.00001 0.00000 -0.00002 -0.00002 -0.05591 D63 3.12845 0.00000 0.00000 0.00000 0.00000 3.12845 D64 -0.20719 -0.00000 0.00000 -0.00000 -0.00000 -0.20720 D65 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D66 2.91837 -0.00000 0.00000 -0.00001 -0.00001 2.91837 D67 -2.85064 -0.00000 0.00000 -0.00000 -0.00000 -2.85064 D68 0.45751 0.00000 0.00000 0.00000 0.00000 0.45751 D69 0.48147 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49357 0.00001 0.00000 0.00001 0.00001 -2.49356 D71 -0.24878 0.00000 0.00000 0.00000 0.00000 -0.24878 D72 2.71525 -0.00000 0.00000 -0.00001 -0.00001 2.71524 D73 2.79725 -0.00001 0.00000 -0.00001 -0.00001 2.79724 D74 -0.24649 -0.00000 0.00000 -0.00000 -0.00000 -0.24649 D75 -0.05582 0.00001 0.00000 0.00002 0.00002 -0.05579 D76 3.06927 0.00001 0.00000 0.00002 0.00002 3.06930 D77 1.28164 0.00001 0.00000 0.00001 0.00001 1.28165 D78 -1.87646 0.00001 0.00000 0.00001 0.00001 -1.87645 D79 -2.67347 0.00001 0.00000 0.00002 0.00002 -2.67345 D80 0.45162 0.00001 0.00000 0.00002 0.00002 0.45164 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13924 -0.00000 0.00000 -0.00001 -0.00001 3.13924 D83 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12287 D84 0.00901 0.00000 0.00000 0.00000 0.00000 0.00901 D85 -2.96005 0.00001 0.00000 0.00001 0.00001 -2.96003 D86 0.18220 0.00001 0.00000 0.00001 0.00001 0.18221 D87 0.19166 0.00001 0.00000 0.00002 0.00002 0.19168 D88 -2.94927 0.00001 0.00000 0.00001 0.00001 -2.94926 D89 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D90 0.02125 -0.00000 0.00000 -0.00000 -0.00000 0.02125 D91 0.00867 0.00000 0.00000 0.00000 0.00000 0.00867 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D94 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00607 D95 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D96 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D97 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D99 3.12529 -0.00000 0.00000 -0.00000 -0.00000 3.12529 D100 -0.01046 0.00000 0.00000 0.00000 0.00000 -0.01046 D101 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D102 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 D103 3.13431 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D104 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D105 0.00325 0.00000 0.00000 0.00000 0.00000 0.00325 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D110 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D111 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D112 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044180 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-3.234513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723271 5.243119 7.313362 2 9 0 -1.080055 8.008501 3.876987 3 9 0 3.941057 9.710074 4.072413 4 8 0 3.115658 5.632872 4.852142 5 1 0 3.285179 5.417861 3.913219 6 7 0 5.204003 7.490429 0.929674 7 7 0 4.351817 6.050063 2.436547 8 7 0 4.957173 7.086644 3.064269 9 7 0 2.066304 7.505537 8.474899 10 7 0 -0.529851 9.405573 15.367346 11 6 0 4.523738 6.341269 1.159657 12 6 0 5.454337 7.932571 2.151474 13 6 0 4.960985 7.156056 4.515512 14 6 0 3.562957 6.917051 5.056098 15 6 0 2.448346 8.029856 4.954639 16 6 0 1.092417 7.556109 4.614466 17 6 0 0.152921 8.429773 4.203705 18 6 0 0.392773 9.848776 4.342579 19 6 0 1.681838 10.262955 4.326370 20 6 0 2.690359 9.393734 4.471662 21 6 0 3.117221 7.539255 6.307434 22 6 0 2.336120 6.872985 7.369707 23 6 0 1.063895 5.467169 8.879635 24 6 0 1.344590 6.721346 9.346936 25 6 0 0.942685 7.282510 10.651525 26 6 0 0.400726 6.472622 11.657655 27 6 0 0.017536 7.014620 12.873711 28 6 0 0.178552 8.386354 13.102308 29 6 0 0.725340 9.205382 12.108218 30 6 0 1.102953 8.651967 10.894934 31 6 0 -0.214849 8.952494 14.360725 32 1 0 4.145616 5.701387 0.375753 33 1 0 5.978134 8.838520 2.416640 34 1 0 0.857333 6.504466 4.712470 35 1 0 -0.448823 10.485944 4.609556 36 1 0 3.761107 8.313307 6.712104 37 1 0 0.505781 4.675101 9.356861 38 1 0 0.283773 5.406049 11.501746 39 1 0 -0.399897 6.380282 13.647165 40 1 0 0.850671 10.267141 12.287371 41 1 0 1.526536 9.280073 10.120601 42 1 0 5.360393 8.122058 4.810085 43 1 0 5.604378 6.366142 4.910836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226341 0.000000 3 F 5.947774 5.305197 0.000000 4 O 2.854514 4.919202 4.232356 0.000000 5 H 3.745806 5.076218 4.344953 0.978031 0.000000 6 N 7.610346 6.960204 4.049526 4.816374 4.108401 7 N 5.598548 5.951099 4.029946 2.745404 1.928201 8 N 5.649026 6.161043 2.988517 2.949766 2.510202 9 N 2.566198 5.594045 5.268450 4.210984 5.162652 10 N 9.341801 11.588049 12.151430 11.751277 12.714297 11 C 6.849571 6.447173 4.491382 4.014843 3.157342 12 C 6.913689 6.758804 3.023167 4.248723 3.759356 13 C 4.687226 6.134210 2.785605 2.416328 2.488455 14 C 3.358830 4.913159 2.985226 1.375060 1.905493 15 C 3.722258 3.689363 2.414466 2.490249 2.933831 16 C 3.609978 2.338411 3.612221 2.801577 3.141983 17 C 4.721306 1.343296 4.000798 4.125644 4.355116 18 C 5.639845 2.402626 3.561257 5.044561 5.308801 19 C 5.841455 3.593405 2.339710 4.875443 5.120189 20 C 5.122317 4.060608 1.350450 3.803909 4.058724 21 C 2.868315 4.872822 3.222806 2.398368 3.203247 22 C 1.742189 5.015849 4.636491 2.912677 3.868515 23 C 1.714114 6.006777 7.027780 4.523039 5.440756 24 C 2.542435 6.120131 6.595053 4.952234 5.915255 25 C 3.988956 7.107243 7.626796 6.409053 7.373532 26 C 4.704645 8.067863 8.975017 7.375028 8.331199 27 C 6.079904 9.117760 10.006115 8.709371 9.670448 28 C 6.765943 9.318445 9.871559 9.180060 10.144085 29 C 6.299686 8.511471 8.670047 8.433688 9.383822 30 C 4.983242 7.377747 7.464665 7.048493 7.997869 31 C 8.196408 10.561651 11.121819 10.607795 11.571267 32 H 7.362621 6.699929 5.456805 4.593862 3.651630 33 H 7.416782 7.255314 2.766021 4.939799 4.603549 34 H 3.017530 2.591065 4.493880 2.424710 2.777400 35 H 6.286158 2.659480 4.490161 6.026332 6.333492 36 H 3.733676 5.618509 2.991874 3.325777 4.055105 37 H 2.445571 6.607227 8.067061 5.293513 6.157109 38 H 4.431847 8.171275 9.332489 7.231062 8.160535 39 H 6.776286 9.928247 11.027569 9.501062 10.452548 40 H 7.123412 8.919850 8.794677 9.049268 9.978416 41 H 4.921005 6.884325 6.526515 6.601821 7.519382 42 H 5.270991 6.508682 2.253990 3.352112 3.524708 43 H 4.700670 6.960447 3.827724 2.595160 2.696880 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186427 1.354618 0.000000 9 N 8.171646 6.618435 6.148781 0.000000 10 N 15.652195 14.223069 13.669329 7.606312 0.000000 11 C 1.355072 1.320910 2.090693 7.804311 15.387889 12 C 1.323235 2.200148 1.340134 7.186573 14.582164 13 C 3.609584 2.432366 1.452907 4.917119 12.368181 14 C 4.477629 2.869846 2.437207 3.778160 11.369506 15 C 4.907644 3.726067 3.279842 3.579539 10.917267 16 C 5.521516 4.199428 4.190447 3.981703 11.030716 17 C 6.092214 5.139708 5.116947 4.770571 11.226987 18 C 6.352767 5.808374 5.486091 5.036621 11.072179 19 C 5.624063 5.333730 4.733885 4.996145 11.292911 20 C 4.742009 4.252325 3.527303 4.469972 11.361594 21 C 5.768651 4.327319 3.756114 2.409039 9.943153 22 C 7.076723 5.392245 5.045033 1.301681 8.865102 23 C 9.188903 7.256968 7.183230 2.307288 7.755092 24 C 9.291762 7.566209 7.256452 1.377053 6.853024 25 C 10.616800 8.979253 8.586089 2.459667 5.377241 26 C 11.798176 10.040842 9.745999 3.737779 4.819750 27 C 13.030190 11.342432 10.983185 4.877294 3.497786 28 C 13.199654 11.689006 11.193154 5.074678 2.582835 29 C 12.163854 10.800399 10.207374 4.229500 3.498213 30 C 10.838551 9.427054 8.867049 2.845860 4.820419 31 C 14.556604 13.094449 12.563484 6.476133 1.147951 32 H 2.151205 2.100230 3.131403 8.554219 16.134710 33 H 2.151208 3.228125 2.128581 7.333605 14.505040 34 H 5.845956 4.194965 4.456926 4.076718 11.129559 35 H 7.380317 6.888044 6.570232 5.490863 10.812207 36 H 6.016275 4.873561 4.030133 2.575325 9.722066 37 H 10.050714 8.035750 8.076332 3.350292 7.718538 38 H 11.845759 9.956987 9.790612 4.092318 5.621480 39 H 13.941689 12.180550 11.882543 5.839579 3.482570 40 H 12.476334 11.272999 10.585109 4.862012 3.483444 41 H 10.059807 8.801129 8.146915 2.479650 5.636737 42 H 3.934590 3.308183 2.069431 4.966083 12.157226 43 H 4.156197 2.791222 2.085139 5.149634 12.498220 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480923 2.536740 0.000000 14 C 4.054241 3.611847 1.517840 0.000000 15 C 4.643325 4.111348 2.696241 1.578286 0.000000 16 C 5.018516 5.023385 3.890456 2.589788 1.476041 17 C 5.721199 5.706476 4.983679 3.826650 2.448021 18 C 6.284780 5.838853 5.305582 4.376550 2.812200 19 C 5.786543 4.938887 4.521216 3.907197 2.443152 20 C 4.862941 3.893307 3.188238 2.690159 1.466971 21 C 5.469283 4.784225 2.599478 1.466854 1.586864 22 C 6.605536 6.170572 3.887991 2.619133 2.680204 23 C 8.504858 8.403710 6.089763 4.792380 4.887705 24 C 8.791073 8.374471 6.050615 4.834330 4.714100 25 C 10.188495 9.645126 7.335760 6.189362 5.939701 26 C 11.279381 10.864525 8.501367 7.333333 7.179703 27 C 12.568942 12.056857 9.711703 8.584557 8.345732 28 C 12.872060 12.163906 9.905472 8.851811 8.465433 29 C 11.937418 11.095955 8.932503 7.938573 7.451463 30 C 10.574342 9.792863 7.603893 6.569138 6.122435 31 C 14.266776 13.499842 11.266973 10.246509 9.819283 32 H 1.080246 3.137534 4.463014 4.870622 5.410055 33 H 3.151434 1.079546 2.875854 4.061017 4.422079 34 H 5.107997 5.452580 4.159726 2.758389 2.217382 35 H 7.335291 6.885432 6.353190 5.388022 3.813796 36 H 5.941397 4.879686 2.757526 2.175121 2.211870 37 H 9.279776 9.328286 7.031546 5.733170 5.865790 38 H 11.216539 10.979328 8.587567 7.388002 7.377964 39 H 13.423172 12.993559 10.617343 9.476222 9.294815 40 H 12.358394 11.374549 9.326056 8.418487 7.831154 41 H 9.895368 8.986121 6.908249 5.948116 5.394436 42 H 4.146906 2.667010 1.086030 2.177921 2.917091 43 H 3.903812 3.176522 1.092795 2.119434 3.567969 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412414 1.445816 0.000000 19 C 2.785216 2.390228 1.354066 0.000000 20 C 2.439401 2.727566 2.345768 1.339317 0.000000 21 C 2.639367 3.742429 4.076415 3.661077 2.644118 22 C 3.099163 4.148917 4.668558 4.602378 3.857243 23 C 4.749332 5.609921 6.343009 6.641810 6.123196 24 C 4.812140 5.549020 5.977488 6.153277 5.720232 25 C 6.045111 6.596539 6.833076 7.031145 6.760351 26 C 7.159531 7.710591 8.056601 8.351983 8.087880 27 C 8.346479 8.785783 8.997414 9.294010 9.132283 28 C 8.577175 8.898746 8.883548 9.099374 9.045001 29 C 7.681873 7.963075 7.799341 7.911417 7.887571 30 C 6.375367 6.761987 6.698512 6.787962 6.657965 31 C 9.932191 10.177109 10.076497 10.295777 10.316419 32 H 5.543348 6.167570 6.857140 6.518089 5.703304 33 H 5.508652 6.106863 5.993839 4.912661 3.916738 34 H 1.082046 2.112307 3.396622 3.867185 3.430138 35 H 3.310495 2.180516 1.088827 2.160934 3.326621 36 H 3.477835 4.395979 4.395223 3.717017 2.708026 37 H 5.579845 6.385694 7.205742 7.610064 7.134638 38 H 7.260255 7.900724 8.426351 8.776683 8.432994 39 H 9.230343 9.679099 9.961632 10.309510 10.140041 40 H 8.141352 8.319160 7.968967 8.004274 8.076671 41 H 5.786021 6.133473 5.915606 5.879056 5.768702 42 H 4.309778 5.251681 5.279902 4.283595 2.976705 43 H 4.675644 5.871711 6.293844 5.559952 4.225008 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889204 2.423790 0.000000 24 C 3.612447 2.217106 1.367523 0.000000 25 C 4.864736 3.588831 2.539636 1.475936 0.000000 26 C 6.094417 4.721497 3.027891 2.508419 1.400691 27 C 7.280061 5.974107 4.409322 3.779580 2.421936 28 C 7.451421 6.309367 5.209265 4.270213 2.794407 29 C 6.492009 5.521610 4.951021 3.765446 2.422112 30 C 5.132306 4.136751 3.769071 2.486360 1.400124 31 C 8.829238 7.726975 6.620048 5.705082 4.229290 32 H 6.294458 7.318628 9.048087 9.453475 10.878889 33 H 5.001118 6.454492 8.791248 8.601230 9.777026 34 H 2.953269 3.063254 4.299293 4.665055 5.990411 35 H 4.927722 5.331774 6.760917 6.311204 6.978802 36 H 1.085128 2.130154 4.480362 3.913596 4.952281 37 H 4.931735 3.482760 1.080097 2.211519 2.943743 38 H 6.289665 4.841258 2.736384 2.738348 2.162903 39 H 8.221010 6.865496 5.070090 4.653121 3.404468 40 H 6.952573 6.157132 5.890489 4.632794 3.404773 41 H 4.483411 3.743918 4.036368 2.679318 2.147794 42 H 2.759263 4.154284 6.486106 6.218656 7.371798 43 H 3.084254 4.121219 6.097171 6.160434 7.451619 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399942 0.000000 29 C 2.788612 2.426191 1.399285 0.000000 30 C 2.413382 2.788296 2.407814 1.385972 0.000000 31 C 3.719582 2.453685 1.434884 2.453914 3.720031 32 H 11.912192 13.227418 13.598230 12.713262 11.340939 33 H 11.049946 12.173975 12.166475 11.029647 9.781802 34 H 6.960251 8.220181 8.625059 7.874609 6.549424 35 H 8.155010 8.975736 8.770902 7.697301 6.728853 36 H 6.256097 7.325729 7.326305 6.255376 4.967549 37 H 2.921604 4.252054 5.282883 5.304867 4.305549 38 H 1.084234 2.130885 3.384537 3.872689 3.402244 39 H 2.146550 1.083913 2.157730 3.408182 3.872194 40 H 3.872644 3.408342 2.157133 1.084037 2.147397 41 H 3.392899 3.871559 3.392104 2.144322 1.083296 42 H 8.614415 9.736252 9.781733 8.713212 7.445266 43 H 8.521085 9.748882 10.031005 9.147054 7.829256 31 32 33 34 35 31 C 0.000000 32 H 15.005426 0.000000 33 H 13.454635 4.167127 0.000000 34 H 10.011556 5.501351 6.077931 0.000000 35 H 9.873779 7.869304 6.987751 4.191515 0.000000 36 H 8.643969 6.864352 4.862311 3.962619 5.183105 37 H 6.622240 9.744843 9.769717 5.004052 7.563999 38 H 4.582539 11.780865 11.258186 6.901432 8.593272 39 H 2.675759 14.044678 13.147125 9.023571 9.926593 40 H 2.676271 13.175334 11.214418 8.457949 7.790084 41 H 4.595474 10.706477 8.908575 6.115530 5.977273 42 H 11.089981 5.196021 2.573616 4.785780 6.274963 43 H 11.395307 4.810080 3.531764 4.753201 7.328355 36 37 38 39 40 36 H 0.000000 37 H 5.552336 0.000000 38 H 6.594291 2.276863 0.000000 39 H 8.315384 4.704743 2.453438 0.000000 40 H 6.585720 6.322796 4.956692 4.303560 0.000000 41 H 4.188770 4.778180 4.296520 4.955460 2.475074 42 H 2.492382 7.491458 8.827633 10.691525 8.991595 43 H 3.230118 6.972980 8.524712 10.600706 9.603582 41 42 43 41 H 0.000000 42 H 6.651394 0.000000 43 H 7.229207 1.775647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258065 0.0643669 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2595469747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2253943251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000085 0.000186 -0.000796 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1046 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1949 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464418 A.U. after 11 cycles NFock= 11 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 0.000022154 -0.000000623 -0.000017948 2 9 -0.000003846 -0.000002446 -0.000000058 3 9 0.000000448 0.000000026 -0.000002851 4 8 0.000019980 -0.000010614 0.000013682 5 1 -0.000001194 0.000003356 0.000001150 6 7 0.000003470 -0.000000184 -0.000001384 7 7 -0.000020703 0.000015876 -0.000001536 8 7 0.000027110 -0.000015881 -0.000001840 9 7 -0.000010494 -0.000004803 -0.000004411 10 7 -0.008282857 0.011918249 0.026492674 11 6 0.000005630 -0.000001443 0.000000062 12 6 -0.000001814 0.000001913 0.000001363 13 6 0.000006594 -0.000006912 0.000031741 14 6 -0.000051122 0.000028814 -0.000071383 15 6 0.000008223 0.000025363 0.000025567 16 6 0.000007970 -0.000010707 -0.000013030 17 6 0.000007086 -0.000000155 -0.000008462 18 6 -0.000005466 -0.000000509 -0.000010018 19 6 -0.000002819 0.000001899 0.000002235 20 6 -0.000008754 -0.000000933 0.000006861 21 6 0.000013136 -0.000029264 0.000025744 22 6 -0.000007034 -0.000008028 -0.000023347 23 6 -0.000000227 0.000017691 0.000004347 24 6 0.000000114 -0.000024687 -0.000005173 25 6 -0.000021691 0.000030757 0.000065310 26 6 0.000065946 -0.000002113 -0.000108276 27 6 0.000030363 0.000322722 0.000045389 28 6 0.000210537 -0.000293982 -0.000651926 29 6 -0.000122936 -0.000202066 0.000235003 30 6 -0.000006330 -0.000084337 -0.000090112 31 6 0.008100192 -0.011664785 -0.025928030 32 1 -0.000000828 0.000002804 -0.000000474 33 1 -0.000004837 0.000004849 -0.000000249 34 1 -0.000002427 0.000001370 0.000012035 35 1 -0.000000729 -0.000002220 0.000006761 36 1 0.000023556 -0.000013888 -0.000008707 37 1 0.000000202 0.000003299 -0.000000372 38 1 0.000004559 -0.000010373 -0.000015451 39 1 -0.000001106 -0.000005207 0.000010350 40 1 -0.000001914 0.000008760 0.000004897 41 1 0.000006264 -0.000007591 -0.000010088 42 1 -0.000010621 0.000009454 -0.000009314 43 1 0.000006215 0.000006552 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.026492674 RMS 0.003722222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208208 RMS 0.001967039 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329725 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74560 0.00000 0.00000 0.00001 0.00001 2.74560 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98253 -0.00001 0.00000 -0.00001 -0.00001 2.98251 R22 2.77195 0.00000 0.00000 0.00001 0.00001 2.77196 R23 2.78931 -0.00000 0.00000 -0.00000 -0.00000 2.78931 R24 2.77217 -0.00000 0.00000 -0.00000 -0.00000 2.77217 R25 2.99874 0.00001 0.00000 0.00001 0.00001 2.99875 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73220 -0.00000 0.00000 -0.00000 -0.00000 2.73220 R29 2.55881 0.00000 0.00000 0.00000 0.00000 2.55882 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53094 0.00000 0.00000 0.00000 0.00000 2.53095 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86641 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A7 2.27734 -0.00000 0.00000 -0.00000 -0.00000 2.27734 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00000 0.00000 0.00001 0.00001 1.92390 A16 1.89061 -0.00000 0.00000 -0.00001 -0.00001 1.89060 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87509 0.00000 0.00000 0.00000 0.00000 1.87509 A20 1.90530 0.00000 0.00000 0.00001 0.00001 1.90531 A21 1.97561 -0.00000 0.00000 -0.00000 -0.00000 1.97561 A22 2.00337 0.00001 0.00000 0.00001 0.00001 2.00338 A23 2.00846 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11362 0.00000 0.00000 0.00000 0.00000 2.11362 A25 2.11404 -0.00001 0.00000 -0.00001 -0.00001 2.11403 A26 2.02335 -0.00000 0.00000 -0.00000 -0.00000 2.02335 A27 2.16540 -0.00000 0.00000 -0.00000 -0.00000 2.16539 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11420 -0.00000 0.00000 -0.00000 -0.00000 2.11419 A41 2.05772 -0.00000 0.00000 -0.00000 -0.00000 2.05772 A42 2.10981 0.00000 0.00000 0.00000 0.00000 2.10981 A43 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A44 2.19293 0.00001 0.00000 0.00002 0.00002 2.19295 A45 2.02684 -0.00001 0.00000 -0.00002 -0.00002 2.02682 A46 2.12888 0.00000 0.00000 0.00000 0.00000 2.12888 A47 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A48 1.94689 0.00000 0.00000 0.00000 0.00000 1.94690 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19526 0.00001 0.00000 0.00002 0.00002 2.19527 A51 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10209 -0.00001 0.00000 -0.00001 -0.00001 2.10208 A54 2.24930 -0.00001 0.00000 -0.00002 -0.00002 2.24928 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99699 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07826 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07285 0.00002 0.00000 0.00003 0.00003 2.07288 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09886 A66 2.09580 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09241 0.00003 0.00000 0.00005 0.00005 2.09246 A69 2.09353 0.00003 0.00000 0.00005 0.00005 2.09358 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00007 -0.00007 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14168 A77 3.14124 0.00001 0.00000 0.00002 0.00002 3.14126 D1 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13254 D3 -0.00757 0.00000 0.00000 0.00000 0.00000 -0.00757 D4 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D5 -0.84795 -0.00001 0.00000 -0.00002 -0.00002 -0.84797 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67874 D7 2.90059 0.00001 0.00000 0.00001 0.00001 2.90060 D8 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13463 -0.00000 0.00000 -0.00001 -0.00001 3.13462 D10 0.00690 0.00000 0.00000 0.00001 0.00001 0.00691 D11 -3.13301 0.00000 0.00000 0.00001 0.00001 -3.13301 D12 -0.00091 0.00001 0.00000 0.00001 0.00001 -0.00090 D13 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11762 D14 0.00559 -0.00000 0.00000 -0.00001 -0.00001 0.00558 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00401 -0.00001 0.00000 -0.00001 -0.00001 -0.00402 D17 3.13598 -0.00001 0.00000 -0.00001 -0.00001 3.13597 D18 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D19 0.02064 0.00000 0.00000 0.00000 0.00000 0.02064 D20 -0.84329 0.00001 0.00000 0.00002 0.00002 -0.84327 D21 -2.99781 0.00001 0.00000 0.00002 0.00002 -2.99779 D22 1.21248 0.00001 0.00000 0.00002 0.00002 1.21250 D23 2.26971 0.00000 0.00000 0.00000 0.00000 2.26972 D24 0.11519 0.00000 0.00000 0.00000 0.00000 0.11519 D25 -1.95770 0.00000 0.00000 0.00001 0.00001 -1.95770 D26 -0.00366 0.00000 0.00000 0.00000 0.00000 -0.00366 D27 -3.13058 0.00000 0.00000 0.00001 0.00001 -3.13058 D28 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17839 0.00001 0.00000 0.00001 0.00001 1.17840 D31 -1.30505 -0.00000 0.00000 -0.00001 -0.00001 -1.30506 D32 -2.61107 -0.00001 0.00000 -0.00001 -0.00001 -2.61108 D33 -2.99298 0.00000 0.00000 0.00001 0.00001 -2.99297 D34 0.80677 -0.00001 0.00000 -0.00001 -0.00001 0.80676 D35 -0.49924 -0.00001 0.00000 -0.00002 -0.00002 -0.49926 D36 -0.89596 0.00001 0.00000 0.00001 0.00001 -0.89594 D37 2.90379 -0.00000 0.00000 -0.00001 -0.00001 2.90379 D38 1.59778 -0.00001 0.00000 -0.00001 -0.00001 1.59777 D39 -0.03274 -0.00000 0.00000 -0.00001 -0.00001 -0.03275 D40 -2.58431 0.00000 0.00000 0.00000 0.00000 -2.58430 D41 2.44104 0.00000 0.00000 0.00001 0.00001 2.44105 D42 -0.11052 0.00001 0.00000 0.00002 0.00002 -0.11050 D43 0.08268 -0.00001 0.00000 -0.00002 -0.00002 0.08266 D44 2.67942 -0.00001 0.00000 -0.00002 -0.00002 2.67940 D45 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D46 0.19696 0.00000 0.00000 0.00001 0.00001 0.19697 D47 -2.87319 0.00001 0.00000 0.00001 0.00001 -2.87318 D48 0.28426 0.00001 0.00000 0.00001 0.00001 0.28427 D49 -0.25171 0.00000 0.00000 0.00000 0.00000 -0.25171 D50 2.90574 0.00000 0.00000 0.00001 0.00001 2.90575 D51 2.31250 0.00000 0.00000 0.00001 0.00001 2.31251 D52 -0.81323 0.00001 0.00000 0.00001 0.00001 -0.81322 D53 0.01628 -0.00000 0.00000 -0.00000 -0.00000 0.01628 D54 3.06285 -0.00000 0.00000 -0.00001 -0.00001 3.06285 D55 -2.55541 0.00000 0.00000 0.00000 0.00000 -2.55541 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16956 0.00000 0.00000 0.00000 0.00000 1.16956 D58 -2.06705 -0.00000 0.00000 -0.00000 -0.00000 -2.06706 D59 -0.23731 -0.00001 0.00000 -0.00002 -0.00002 -0.23733 D60 -2.57391 -0.00001 0.00000 -0.00002 -0.00002 -2.57393 D61 2.28069 -0.00001 0.00000 -0.00001 -0.00001 2.28068 D62 -0.05591 -0.00001 0.00000 -0.00002 -0.00002 -0.05593 D63 3.12845 0.00000 0.00000 0.00000 0.00000 3.12845 D64 -0.20720 -0.00000 0.00000 -0.00000 -0.00000 -0.20720 D65 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D66 2.91837 -0.00000 0.00000 -0.00001 -0.00001 2.91836 D67 -2.85064 -0.00000 0.00000 -0.00001 -0.00001 -2.85065 D68 0.45751 0.00000 0.00000 0.00000 0.00000 0.45752 D69 0.48147 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49356 0.00001 0.00000 0.00001 0.00001 -2.49355 D71 -0.24878 0.00000 0.00000 0.00000 0.00000 -0.24878 D72 2.71524 -0.00000 0.00000 -0.00001 -0.00001 2.71524 D73 2.79724 -0.00000 0.00000 -0.00001 -0.00001 2.79723 D74 -0.24649 -0.00000 0.00000 -0.00000 -0.00000 -0.24650 D75 -0.05579 0.00001 0.00000 0.00002 0.00002 -0.05577 D76 3.06930 0.00001 0.00000 0.00002 0.00002 3.06932 D77 1.28165 0.00001 0.00000 0.00002 0.00002 1.28166 D78 -1.87645 0.00001 0.00000 0.00002 0.00002 -1.87643 D79 -2.67345 0.00001 0.00000 0.00002 0.00002 -2.67343 D80 0.45164 0.00001 0.00000 0.00002 0.00002 0.45166 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D83 -3.12287 0.00000 0.00000 0.00000 0.00000 -3.12286 D84 0.00901 0.00000 0.00000 0.00000 0.00000 0.00902 D85 -2.96003 0.00001 0.00000 0.00002 0.00002 -2.96001 D86 0.18221 0.00001 0.00000 0.00002 0.00002 0.18224 D87 0.19168 0.00001 0.00000 0.00002 0.00002 0.19170 D88 -2.94926 0.00001 0.00000 0.00002 0.00002 -2.94924 D89 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D90 0.02125 -0.00000 0.00000 -0.00000 -0.00000 0.02125 D91 0.00867 0.00000 0.00000 0.00000 0.00000 0.00868 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D93 3.13411 0.00000 0.00000 0.00001 0.00001 3.13412 D94 -0.00607 -0.00000 0.00000 -0.00000 -0.00000 -0.00607 D95 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D96 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D97 -0.00458 -0.00000 0.00000 -0.00001 -0.00001 -0.00458 D98 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12529 -0.00000 0.00000 -0.00000 -0.00000 3.12529 D100 -0.01046 0.00000 0.00000 0.00000 0.00000 -0.01045 D101 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D102 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13999 D103 3.13431 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D104 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D105 0.00325 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D109 0.00095 -0.00000 0.00000 -0.00001 -0.00001 0.00094 D110 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D111 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D112 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044199 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.917051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723441 5.242792 7.312627 2 9 0 -1.079866 8.008403 3.876369 3 9 0 3.941246 9.709966 4.071959 4 8 0 3.115858 5.632711 4.851371 5 1 0 3.285384 5.417777 3.912433 6 7 0 5.204269 7.490609 0.929068 7 7 0 4.352040 6.050121 2.435799 8 7 0 4.957391 7.086641 3.063625 9 7 0 2.066467 7.505138 8.474294 10 7 0 -0.537118 9.415491 15.390735 11 6 0 4.523994 6.341433 1.158938 12 6 0 5.454574 7.932647 2.150912 13 6 0 4.961172 7.155936 4.514876 14 6 0 3.563138 6.916881 5.055425 15 6 0 2.448528 8.029685 4.954051 16 6 0 1.092605 7.555963 4.613832 17 6 0 0.153110 8.429655 4.203126 18 6 0 0.392956 9.848648 4.342109 19 6 0 1.682021 10.262831 4.325944 20 6 0 2.690544 9.393598 4.471179 21 6 0 3.117401 7.538981 6.306817 22 6 0 2.336292 6.872642 7.369049 23 6 0 1.064065 5.466778 8.878937 24 6 0 1.344748 6.720922 9.346322 25 6 0 0.942832 7.282036 10.650986 26 6 0 0.400924 6.472188 11.657066 27 6 0 0.017731 7.014237 12.873218 28 6 0 0.178674 8.385760 13.101922 29 6 0 0.725364 9.204686 12.107978 30 6 0 1.103031 8.651398 10.894535 31 6 0 -0.214879 8.952043 14.360872 32 1 0 4.145885 5.701621 0.374969 33 1 0 5.978364 8.838573 2.416168 34 1 0 0.857521 6.504313 4.711761 35 1 0 -0.448643 10.485792 4.609133 36 1 0 3.761298 8.312997 6.711537 37 1 0 0.505951 4.674687 9.356121 38 1 0 0.283975 5.405608 11.501136 39 1 0 -0.399685 6.379855 13.646658 40 1 0 0.850670 10.266443 12.287211 41 1 0 1.526594 9.279597 10.120261 42 1 0 5.360569 8.121919 4.809528 43 1 0 5.604564 6.365993 4.910145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226376 0.000000 3 F 5.947792 5.305199 0.000000 4 O 2.854582 4.919212 4.232347 0.000000 5 H 3.745878 5.076225 4.344939 0.978029 0.000000 6 N 7.610431 6.960248 4.049511 4.816400 4.108432 7 N 5.598639 5.951111 4.029918 2.745427 1.928228 8 N 5.649091 6.161061 2.988499 2.949779 2.510217 9 N 2.566193 5.594068 5.268455 4.211031 5.162695 10 N 9.368958 11.612712 12.176089 11.778448 12.741455 11 C 6.849671 6.447207 4.491359 4.014872 3.157377 12 C 6.913752 6.758835 3.023152 4.248738 3.759376 13 C 4.687262 6.134210 2.785587 2.416325 2.488453 14 C 3.358871 4.913154 2.985213 1.375060 1.905490 15 C 3.722285 3.689366 2.414464 2.490253 2.933831 16 C 3.610015 2.338415 3.612217 2.801584 3.141987 17 C 4.721337 1.343300 4.000797 4.125650 4.355118 18 C 5.639865 2.402627 3.561260 5.044568 5.308802 19 C 5.841471 3.593409 2.339714 4.875447 5.120187 20 C 5.122334 4.060610 1.350452 3.803908 4.058717 21 C 2.868320 4.872831 3.222808 2.398372 3.203248 22 C 1.742176 5.015865 4.636496 2.912705 3.868540 23 C 1.714139 6.006828 7.027791 4.523126 5.440847 24 C 2.542477 6.120191 6.595081 4.952334 5.915353 25 C 3.989049 7.107345 7.626856 6.409200 7.373677 26 C 4.704744 8.067958 8.975017 7.375166 8.331341 27 C 6.080102 9.117915 10.006153 8.709594 9.670673 28 C 6.766128 9.318645 9.871712 9.180300 10.144323 29 C 6.299853 8.511717 8.670340 8.433967 9.384101 30 C 4.983329 7.377881 7.464823 7.048672 7.998045 31 C 8.197158 10.562361 11.122480 10.608600 11.572069 32 H 7.362733 6.699964 5.456779 4.593896 3.651667 33 H 7.416827 7.255342 2.766012 4.939809 4.603564 34 H 3.017574 2.591069 4.493876 2.424719 2.777409 35 H 6.286166 2.659482 4.490166 6.026338 6.333493 36 H 3.733674 5.618525 2.991868 3.325770 4.055093 37 H 2.445587 6.607280 8.067072 5.293599 6.157205 38 H 4.431950 8.171393 9.332513 7.231217 8.160699 39 H 6.776469 9.928412 11.027610 9.501281 10.452774 40 H 7.123573 8.920088 8.794981 9.049545 9.978693 41 H 4.921113 6.884457 6.526693 6.602025 7.519583 42 H 5.271012 6.508677 2.253970 3.352109 3.524707 43 H 4.700703 6.960446 3.827707 2.595152 2.696876 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186428 1.354618 0.000000 9 N 8.171686 6.618486 6.148815 0.000000 10 N 15.678281 14.249911 13.695650 7.633168 0.000000 11 C 1.355072 1.320911 2.090694 7.804364 15.414563 12 C 1.323236 2.200146 1.340134 7.186598 14.607947 13 C 3.609587 2.432372 1.452910 4.917139 12.394397 14 C 4.477644 2.869857 2.437217 3.778193 11.396218 15 C 4.907667 3.726074 3.279853 3.579558 10.943441 16 C 5.521552 4.199441 4.190463 3.981728 11.056920 17 C 6.092247 5.139712 5.116959 4.770591 11.252150 18 C 6.352789 5.808371 5.486098 5.036629 11.096162 19 C 5.624074 5.333721 4.733886 4.996147 11.316898 20 C 4.742018 4.252315 3.527302 4.469976 11.386614 21 C 5.768668 4.327334 3.756124 2.409060 9.969673 22 C 7.076760 5.392285 5.045060 1.301701 8.892132 23 C 9.188993 7.257072 7.183300 2.307262 7.782007 24 C 9.291850 7.566314 7.256530 1.377064 6.880193 25 C 10.616922 8.979400 8.586205 2.459739 5.404359 26 C 11.798273 10.040978 9.746085 3.737787 4.845950 27 C 13.030343 11.342640 10.983333 4.877380 3.523034 28 C 13.199859 11.689242 11.193358 5.074859 2.609860 29 C 12.164155 10.800700 10.207668 4.229737 3.523463 30 C 10.838732 9.427244 8.867227 2.845995 4.846621 31 C 14.557346 13.095239 12.564231 6.476872 1.174410 32 H 2.151205 2.100231 3.131404 8.554281 16.161577 33 H 2.151208 3.228124 2.128580 7.333614 14.530098 34 H 5.846004 4.194992 4.456949 4.076746 11.156185 35 H 7.380340 6.888042 6.570238 5.490860 10.834958 36 H 6.016264 4.873553 4.030118 2.575345 9.747838 37 H 10.050812 8.035862 8.076407 3.350266 7.744662 38 H 11.845891 9.957152 9.790724 4.092318 5.646445 39 H 13.941850 12.180763 11.882694 5.839650 3.503680 40 H 12.476637 11.273300 10.585407 4.862232 3.504560 41 H 10.060010 8.801342 8.147118 2.479793 5.661738 42 H 3.934584 3.308182 2.069428 4.966089 12.182692 43 H 4.156197 2.791233 2.085139 5.149654 12.524474 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480929 2.536740 0.000000 14 C 4.054257 3.611856 1.517840 0.000000 15 C 4.643344 4.111364 2.696236 1.578279 0.000000 16 C 5.018546 5.023409 3.890453 2.589780 1.476039 17 C 5.721222 5.706498 4.983674 3.826642 2.448022 18 C 6.284791 5.838868 5.305576 4.376543 2.812201 19 C 5.786545 4.938894 4.521208 3.907189 2.443152 20 C 4.862941 3.893312 3.188228 2.690147 1.466968 21 C 5.469304 4.784234 2.599474 1.466858 1.586870 22 C 6.605581 6.170595 3.888001 2.619153 2.680216 23 C 8.504970 8.403772 6.089805 4.792432 4.887736 24 C 8.791182 8.374537 6.050671 4.834403 4.714152 25 C 10.188643 9.645225 7.335857 6.189479 5.939796 26 C 11.279517 10.864588 8.501426 7.333418 7.179756 27 C 12.569146 12.056972 9.711826 8.584712 8.345844 28 C 12.872294 12.164088 9.905660 8.852023 8.465626 29 C 11.937725 11.096246 8.932784 7.938861 7.451751 30 C 10.574535 9.793032 7.604059 6.569314 6.122601 31 C 14.267561 13.500555 11.267703 10.247275 9.820019 32 H 1.080246 3.137533 4.463021 4.870638 5.410073 33 H 3.151433 1.079546 2.875852 4.061022 4.422092 34 H 5.108043 5.452612 4.159727 2.758383 2.217379 35 H 7.335304 6.885447 6.353182 5.388014 3.813795 36 H 5.941391 4.879667 2.757500 2.175113 2.211873 37 H 9.279899 9.328355 7.031589 5.733220 5.865819 38 H 11.216710 10.979421 8.587644 7.388101 7.378034 39 H 13.423385 12.993679 10.617463 9.476373 9.294927 40 H 12.358700 11.374844 9.326342 8.418775 7.831441 41 H 9.895581 8.986313 6.908444 5.948319 5.394624 42 H 4.146902 2.667002 1.086030 2.177921 2.917083 43 H 3.903818 3.176518 1.092795 2.119435 3.567963 16 17 18 19 20 16 C 0.000000 17 C 1.347096 0.000000 18 C 2.412415 1.445816 0.000000 19 C 2.785216 2.390228 1.354067 0.000000 20 C 2.439398 2.727565 2.345770 1.339320 0.000000 21 C 2.639372 3.742437 4.076424 3.661084 2.644122 22 C 3.099178 4.148932 4.668568 4.602385 3.857249 23 C 4.749382 5.609963 6.343026 6.641818 6.123208 24 C 4.812206 5.549075 5.977518 6.153298 5.720261 25 C 6.045221 6.596635 6.833140 7.031195 6.760415 26 C 7.159619 7.710662 8.056621 8.351979 8.087891 27 C 8.346633 8.785911 8.997472 9.294037 9.132336 28 C 8.577383 8.898940 8.883709 9.099519 9.045162 29 C 7.682147 7.963342 7.799609 7.911695 7.887859 30 C 6.375525 6.762135 6.698650 6.788103 6.658121 31 C 9.932943 10.177824 10.077152 10.296417 10.317097 32 H 5.543379 6.167593 6.857149 6.518087 5.703301 33 H 5.508672 6.106883 5.993854 4.912669 3.916745 34 H 1.082045 2.112308 3.396622 3.867185 3.430134 35 H 3.310494 2.180516 1.088828 2.160935 3.326622 36 H 3.477843 4.395993 4.395240 3.717028 2.708028 37 H 5.579894 6.385736 7.205758 7.610071 7.134650 38 H 7.260362 7.900818 8.426396 8.776704 8.433026 39 H 9.230499 9.679233 9.961699 10.309546 10.140098 40 H 8.141620 8.319423 7.969235 8.004557 8.076964 41 H 5.786192 6.133624 5.915741 5.879202 5.768874 42 H 4.309770 5.251671 5.279891 4.283582 2.976690 43 H 4.675639 5.871705 6.293838 5.559944 4.224997 21 22 23 24 25 21 C 0.000000 22 C 1.477321 0.000000 23 C 3.889218 2.423793 0.000000 24 C 3.612493 2.217157 1.367519 0.000000 25 C 4.864831 3.588934 2.539689 1.475986 0.000000 26 C 6.094462 4.721557 3.027971 2.508428 1.400612 27 C 7.280174 5.974249 4.409505 3.779684 2.421950 28 C 7.451618 6.309570 5.209413 4.270357 2.794500 29 C 6.492294 5.521863 4.951099 3.765563 2.422127 30 C 5.132477 4.136902 3.769079 2.486389 1.400047 31 C 8.829986 7.727741 6.620755 5.705792 4.229950 32 H 6.294480 7.318679 9.048216 9.453597 10.879052 33 H 5.001120 6.454503 8.791287 8.601272 9.777097 34 H 2.953268 3.063267 4.299360 4.665133 5.990537 35 H 4.927727 5.331778 6.760918 6.311217 6.978843 36 H 1.085128 2.130162 4.480363 3.913631 4.952362 37 H 4.931744 3.482758 1.080094 2.211505 2.943775 38 H 6.289716 4.841315 2.736459 2.738341 2.162828 39 H 8.221115 6.865624 5.070251 4.653200 3.404458 40 H 6.952858 6.157376 5.890557 4.632890 3.404763 41 H 4.483611 3.744090 4.036386 2.679341 2.147720 42 H 2.759256 4.154286 6.486124 6.218690 7.371868 43 H 3.084245 4.121226 6.097214 6.160492 7.451720 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399744 0.000000 29 C 2.788391 2.425779 1.399083 0.000000 30 C 2.413164 2.788074 2.407811 1.386075 0.000000 31 C 3.720143 2.454041 1.435450 2.454266 3.720587 32 H 11.912355 13.227654 13.598481 12.713572 11.341138 33 H 11.049969 12.174040 12.166626 11.029925 9.781954 34 H 6.960372 8.220380 8.625281 7.874865 6.549576 35 H 8.155007 8.975762 8.771039 7.697545 6.728965 36 H 6.256113 7.325803 7.326494 6.255684 4.967733 37 H 2.921710 4.252273 5.283011 5.304880 4.305514 38 H 1.084244 2.131005 3.384511 3.872476 3.402053 39 H 2.146620 1.083922 2.157520 3.407777 3.871982 40 H 3.872432 3.407938 2.156920 1.084046 2.147464 41 H 3.392705 3.871343 3.392070 2.144435 1.083301 42 H 8.614434 9.736323 9.781894 8.713488 7.445421 43 H 8.521155 9.749023 10.031198 9.147325 7.829418 31 32 33 34 35 31 C 0.000000 32 H 15.006231 0.000000 33 H 13.455300 4.167126 0.000000 34 H 10.012331 5.501400 6.077956 0.000000 35 H 9.874384 7.869315 6.987765 4.191513 0.000000 36 H 8.644692 6.864348 4.862284 3.962620 5.183121 37 H 6.622908 9.744988 9.769760 5.004119 7.563999 38 H 4.583029 11.781067 11.258240 6.901573 8.593294 39 H 2.675894 14.044925 13.147195 9.023771 9.926630 40 H 2.676400 13.175642 11.214702 8.458198 7.790327 41 H 4.595955 10.706694 8.908749 6.115696 5.977374 42 H 11.090667 5.196019 2.573604 4.785775 6.274950 43 H 11.396043 4.810089 3.531756 4.753199 7.328347 36 37 38 39 40 36 H 0.000000 37 H 5.552333 0.000000 38 H 6.594311 2.276973 0.000000 39 H 8.315451 4.704943 2.453531 0.000000 40 H 6.586034 6.322805 4.956488 4.303145 0.000000 41 H 4.188988 4.778161 4.296360 4.955253 2.475159 42 H 2.492352 7.491477 8.827670 10.691594 8.991880 43 H 3.230087 6.973024 8.524796 10.600842 9.603859 41 42 43 41 H 0.000000 42 H 6.651576 0.000000 43 H 7.229400 1.775650 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257247 0.0643099 0.0619437 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3878516372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3537092221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000090 -0.000177 0.000789 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2914 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3344 2666. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452149 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004714 -0.000006499 0.000026923 2 9 0.000003295 -0.000000190 0.000001913 3 9 -0.000004434 -0.000001805 -0.000001959 4 8 0.000014842 -0.000008761 0.000021528 5 1 -0.000001122 0.000000811 -0.000002586 6 7 0.000003627 0.000000413 0.000000733 7 7 -0.000021344 0.000013729 0.000000528 8 7 0.000023605 -0.000015068 0.000000364 9 7 -0.000010559 0.000013979 -0.000005358 10 7 0.009141866 -0.013152604 -0.029210282 11 6 0.000004555 -0.000001789 0.000000557 12 6 -0.000000320 0.000003098 0.000000071 13 6 0.000010050 -0.000006819 0.000029680 14 6 -0.000050382 0.000026438 -0.000077178 15 6 0.000011720 0.000015434 0.000036253 16 6 0.000001568 -0.000011829 -0.000011906 17 6 0.000002360 -0.000006075 -0.000010960 18 6 -0.000003368 0.000005296 -0.000009103 19 6 -0.000002556 -0.000009367 0.000001517 20 6 -0.000004886 0.000015445 0.000004757 21 6 0.000011438 -0.000020861 0.000025389 22 6 -0.000011408 0.000030796 0.000021479 23 6 -0.000004475 -0.000019044 -0.000009183 24 6 0.000014298 0.000020924 0.000011654 25 6 0.000015586 -0.000033308 -0.000075758 26 6 -0.000034232 -0.000007160 0.000134462 27 6 -0.000052381 -0.000356361 -0.000057291 28 6 -0.000222770 0.000318004 0.000723703 29 6 0.000148490 0.000217012 -0.000253858 30 6 -0.000035271 0.000099519 0.000083716 31 6 -0.008951455 0.012869671 0.028583797 32 1 -0.000000729 0.000002676 -0.000000260 33 1 -0.000004569 0.000004700 -0.000000385 34 1 -0.000003517 0.000001115 0.000009508 35 1 -0.000000019 -0.000002990 0.000007410 36 1 0.000021571 -0.000015123 -0.000005383 37 1 -0.000001171 -0.000003418 -0.000001054 38 1 -0.000004299 0.000009145 0.000015444 39 1 0.000007863 0.000001633 -0.000009124 40 1 -0.000002371 -0.000011499 -0.000005344 41 1 -0.000000323 0.000005305 0.000014280 42 1 -0.000010101 0.000008536 -0.000008697 43 1 0.000006045 0.000006890 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.029210282 RMS 0.004104832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313335 RMS 0.002169232 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329742 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74560 -0.00000 0.00000 -0.00000 -0.00000 2.74560 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98251 -0.00001 0.00000 -0.00001 -0.00001 2.98251 R22 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R23 2.78931 0.00000 0.00000 0.00001 0.00001 2.78932 R24 2.77217 0.00000 0.00000 0.00001 0.00001 2.77217 R25 2.99875 -0.00000 0.00000 -0.00000 -0.00000 2.99874 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73220 0.00000 0.00000 0.00000 0.00000 2.73220 R29 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53095 -0.00000 0.00000 -0.00001 -0.00001 2.53094 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A7 2.27734 0.00000 0.00000 0.00000 0.00000 2.27734 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89060 -0.00000 0.00000 -0.00000 -0.00000 1.89060 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87509 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A21 1.97561 -0.00000 0.00000 -0.00000 -0.00000 1.97560 A22 2.00338 0.00000 0.00000 0.00000 0.00000 2.00339 A23 2.00846 -0.00000 0.00000 -0.00001 -0.00001 2.00846 A24 2.11362 0.00001 0.00000 0.00001 0.00001 2.11363 A25 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A26 2.02335 -0.00001 0.00000 -0.00001 -0.00001 2.02334 A27 2.16539 0.00001 0.00000 0.00001 0.00001 2.16540 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09274 0.00000 0.00000 0.00000 0.00000 2.09275 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11419 0.00000 0.00000 0.00001 0.00001 2.11420 A41 2.05772 -0.00000 0.00000 -0.00000 -0.00000 2.05772 A42 2.10981 0.00000 0.00000 0.00000 0.00000 2.10981 A43 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11166 A44 2.19295 -0.00000 0.00000 -0.00001 -0.00001 2.19294 A45 2.02682 -0.00000 0.00000 -0.00000 -0.00000 2.02682 A46 2.12888 -0.00001 0.00000 -0.00001 -0.00001 2.12887 A47 1.92569 0.00000 0.00000 0.00001 0.00001 1.92569 A48 1.94690 0.00001 0.00000 0.00001 0.00001 1.94691 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19527 -0.00001 0.00000 -0.00002 -0.00002 2.19525 A51 2.09549 0.00000 0.00000 0.00001 0.00001 2.09549 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10208 0.00001 0.00000 0.00001 0.00001 2.10209 A54 2.24928 0.00001 0.00000 0.00002 0.00002 2.24930 A55 1.99699 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07826 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07288 -0.00002 0.00000 -0.00003 -0.00003 2.07285 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09886 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09246 -0.00003 0.00000 -0.00005 -0.00005 2.09240 A69 2.09358 -0.00003 0.00000 -0.00004 -0.00004 2.09353 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14168 -0.00001 0.00000 -0.00001 -0.00001 3.14167 A77 3.14126 0.00001 0.00000 0.00001 0.00001 3.14127 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.13254 -0.00000 0.00000 -0.00001 -0.00001 3.13254 D3 -0.00757 0.00000 0.00000 0.00000 0.00000 -0.00757 D4 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D5 -0.84797 -0.00001 0.00000 -0.00002 -0.00002 -0.84798 D6 1.67874 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90060 0.00000 0.00000 0.00000 0.00000 2.90060 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13462 -0.00000 0.00000 -0.00001 -0.00001 3.13462 D10 0.00691 0.00000 0.00000 0.00001 0.00001 0.00691 D11 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13300 D12 -0.00090 0.00001 0.00000 0.00001 0.00001 -0.00089 D13 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11762 D14 0.00558 -0.00000 0.00000 -0.00001 -0.00001 0.00558 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00402 -0.00001 0.00000 -0.00001 -0.00001 -0.00403 D17 3.13597 -0.00001 0.00000 -0.00001 -0.00001 3.13596 D18 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D19 0.02064 0.00000 0.00000 0.00000 0.00000 0.02064 D20 -0.84327 0.00001 0.00000 0.00002 0.00002 -0.84326 D21 -2.99779 0.00001 0.00000 0.00002 0.00002 -2.99778 D22 1.21250 0.00001 0.00000 0.00001 0.00001 1.21251 D23 2.26972 0.00000 0.00000 0.00000 0.00000 2.26972 D24 0.11519 0.00000 0.00000 0.00001 0.00001 0.11520 D25 -1.95770 0.00000 0.00000 0.00000 0.00000 -1.95770 D26 -0.00366 0.00000 0.00000 0.00000 0.00000 -0.00366 D27 -3.13058 0.00000 0.00000 0.00001 0.00001 -3.13057 D28 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17840 0.00001 0.00000 0.00001 0.00001 1.17841 D31 -1.30506 -0.00001 0.00000 -0.00001 -0.00001 -1.30507 D32 -2.61108 -0.00001 0.00000 -0.00001 -0.00001 -2.61109 D33 -2.99297 0.00000 0.00000 0.00001 0.00001 -2.99296 D34 0.80676 -0.00001 0.00000 -0.00001 -0.00001 0.80675 D35 -0.49926 -0.00001 0.00000 -0.00002 -0.00002 -0.49928 D36 -0.89594 0.00001 0.00000 0.00001 0.00001 -0.89593 D37 2.90379 -0.00000 0.00000 -0.00001 -0.00001 2.90378 D38 1.59777 -0.00001 0.00000 -0.00001 -0.00001 1.59776 D39 -0.03275 -0.00001 0.00000 -0.00001 -0.00001 -0.03276 D40 -2.58430 -0.00000 0.00000 -0.00001 -0.00001 -2.58431 D41 2.44105 0.00000 0.00000 0.00000 0.00000 2.44106 D42 -0.11050 0.00001 0.00000 0.00001 0.00001 -0.11049 D43 0.08266 -0.00001 0.00000 -0.00002 -0.00002 0.08264 D44 2.67940 -0.00001 0.00000 -0.00001 -0.00001 2.67939 D45 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D46 0.19697 0.00000 0.00000 0.00001 0.00001 0.19697 D47 -2.87318 0.00000 0.00000 0.00000 0.00000 -2.87318 D48 0.28427 0.00000 0.00000 0.00001 0.00001 0.28428 D49 -0.25171 0.00000 0.00000 0.00000 0.00000 -0.25171 D50 2.90575 0.00000 0.00000 0.00001 0.00001 2.90575 D51 2.31251 0.00000 0.00000 0.00001 0.00001 2.31251 D52 -0.81322 0.00001 0.00000 0.00001 0.00001 -0.81321 D53 0.01628 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D54 3.06285 -0.00001 0.00000 -0.00001 -0.00001 3.06284 D55 -2.55541 0.00000 0.00000 0.00001 0.00001 -2.55540 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16956 0.00000 0.00000 0.00000 0.00000 1.16956 D58 -2.06706 -0.00000 0.00000 -0.00000 -0.00000 -2.06706 D59 -0.23733 -0.00000 0.00000 -0.00001 -0.00001 -0.23733 D60 -2.57393 -0.00001 0.00000 -0.00002 -0.00002 -2.57395 D61 2.28068 -0.00000 0.00000 -0.00000 -0.00000 2.28067 D62 -0.05593 -0.00001 0.00000 -0.00001 -0.00001 -0.05594 D63 3.12845 0.00000 0.00000 0.00000 0.00000 3.12846 D64 -0.20720 -0.00000 0.00000 -0.00000 -0.00000 -0.20720 D65 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D66 2.91836 -0.00000 0.00000 -0.00001 -0.00001 2.91835 D67 -2.85065 -0.00000 0.00000 -0.00000 -0.00000 -2.85065 D68 0.45752 0.00000 0.00000 0.00000 0.00000 0.45752 D69 0.48147 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49355 0.00001 0.00000 0.00001 0.00001 -2.49354 D71 -0.24878 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71524 -0.00000 0.00000 -0.00001 -0.00001 2.71523 D73 2.79723 -0.00000 0.00000 -0.00001 -0.00001 2.79723 D74 -0.24650 -0.00000 0.00000 -0.00000 -0.00000 -0.24650 D75 -0.05577 0.00001 0.00000 0.00002 0.00002 -0.05575 D76 3.06932 0.00001 0.00000 0.00002 0.00002 3.06934 D77 1.28166 0.00001 0.00000 0.00001 0.00001 1.28168 D78 -1.87643 0.00001 0.00000 0.00001 0.00001 -1.87642 D79 -2.67343 0.00001 0.00000 0.00002 0.00002 -2.67341 D80 0.45166 0.00001 0.00000 0.00002 0.00002 0.45168 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13924 -0.00000 0.00000 -0.00001 -0.00001 3.13923 D83 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12286 D84 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D85 -2.96001 0.00001 0.00000 0.00001 0.00001 -2.96000 D86 0.18224 0.00001 0.00000 0.00001 0.00001 0.18225 D87 0.19170 0.00001 0.00000 0.00002 0.00002 0.19172 D88 -2.94924 0.00001 0.00000 0.00001 0.00001 -2.94922 D89 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13226 D90 0.02125 -0.00000 0.00000 -0.00000 -0.00000 0.02125 D91 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D92 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12100 D93 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D94 -0.00607 -0.00000 0.00000 -0.00000 -0.00000 -0.00607 D95 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D96 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D97 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D99 3.12529 -0.00000 0.00000 -0.00000 -0.00000 3.12529 D100 -0.01045 0.00000 0.00000 0.00000 0.00000 -0.01045 D101 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D102 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D103 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D104 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D110 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D111 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D112 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044187 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-3.233905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723277 5.243110 7.313368 2 9 0 -1.080054 8.008512 3.877004 3 9 0 3.941060 9.710072 4.072419 4 8 0 3.115647 5.632864 4.852130 5 1 0 3.285155 5.417856 3.913203 6 7 0 5.204036 7.490434 0.929675 7 7 0 4.351784 6.050086 2.436526 8 7 0 4.957179 7.086635 3.064264 9 7 0 2.066302 7.505535 8.474895 10 7 0 -0.529848 9.405558 15.367352 11 6 0 4.523730 6.341295 1.159641 12 6 0 5.454369 7.932559 2.151481 13 6 0 4.960979 7.156037 4.515509 14 6 0 3.562943 6.917047 5.056080 15 6 0 2.448350 8.029855 4.954648 16 6 0 1.092418 7.556112 4.614474 17 6 0 0.152925 8.429779 4.203717 18 6 0 0.392778 9.848782 4.342601 19 6 0 1.681843 10.262958 4.326397 20 6 0 2.690364 9.393737 4.471679 21 6 0 3.117234 7.539236 6.307436 22 6 0 2.336125 6.872977 7.369708 23 6 0 1.063903 5.467164 8.879642 24 6 0 1.344591 6.721345 9.346936 25 6 0 0.942680 7.282515 10.651521 26 6 0 0.400762 6.472621 11.657668 27 6 0 0.017562 7.014625 12.873719 28 6 0 0.178539 8.386367 13.102297 29 6 0 0.725291 9.205398 12.108191 30 6 0 1.102903 8.651981 10.894908 31 6 0 -0.214866 8.952505 14.360714 32 1 0 4.145588 5.701436 0.375727 33 1 0 5.978185 8.838494 2.416659 34 1 0 0.857329 6.504471 4.712481 35 1 0 -0.448815 10.485947 4.609598 36 1 0 3.761152 8.313266 6.712095 37 1 0 0.505787 4.675099 9.356871 38 1 0 0.283843 5.406042 11.501775 39 1 0 -0.399838 6.380284 13.647188 40 1 0 0.850591 10.267163 12.287330 41 1 0 1.526462 9.280088 10.120563 42 1 0 5.360397 8.122036 4.810083 43 1 0 5.604360 6.366112 4.910829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226348 0.000000 3 F 5.947777 5.305194 0.000000 4 O 2.854522 4.919195 4.232361 0.000000 5 H 3.745814 5.076206 4.344960 0.978031 0.000000 6 N 7.610367 6.960240 4.049536 4.816388 4.108421 7 N 5.598558 5.951073 4.029930 2.745405 1.928208 8 N 5.649035 6.161054 2.988528 2.949772 2.510216 9 N 2.566199 5.594028 5.268443 4.210992 5.162658 10 N 9.341798 11.588035 12.151430 11.751287 12.714304 11 C 6.849592 6.447176 4.491374 4.014853 3.157358 12 C 6.913702 6.758838 3.023187 4.248732 3.759373 13 C 4.687219 6.134206 2.785616 2.416324 2.488460 14 C 3.358837 4.913140 2.985222 1.375062 1.905493 15 C 3.722263 3.689364 2.414464 2.490253 2.933835 16 C 3.609985 2.338411 3.612218 2.801574 3.141976 17 C 4.721313 1.343296 4.000794 4.125639 4.355106 18 C 5.639849 2.402625 3.561256 5.044562 5.308798 19 C 5.841454 3.593404 2.339711 4.875445 5.120191 20 C 5.122320 4.060609 1.350450 3.803916 4.058732 21 C 2.868311 4.872827 3.222812 2.398368 3.203248 22 C 1.742189 5.015845 4.636490 2.912685 3.868522 23 C 1.714114 6.006778 7.027779 4.523048 5.440763 24 C 2.542435 6.120119 6.595048 4.952243 5.915261 25 C 3.988955 7.107221 7.626787 6.409061 7.373538 26 C 4.704645 8.067868 8.975009 7.375035 8.331205 27 C 6.079903 9.117755 10.006105 8.709379 9.670454 28 C 6.765942 9.318415 9.871547 9.180067 10.144090 29 C 6.299685 8.511418 8.670034 8.433696 9.383827 30 C 4.983241 7.377691 7.464653 7.048501 7.997874 31 C 8.196407 10.561621 11.121808 10.607804 11.571273 32 H 7.362644 6.699917 5.456787 4.593873 3.651644 33 H 7.416791 7.255358 2.766057 4.939809 4.603566 34 H 3.017534 2.591064 4.493879 2.424706 2.777394 35 H 6.286151 2.659481 4.490161 6.026328 6.333486 36 H 3.733674 5.618532 2.991876 3.325763 4.055091 37 H 2.445572 6.607229 8.067061 5.293522 6.157117 38 H 4.431847 8.171303 9.332482 7.231067 8.160541 39 H 6.776286 9.928259 11.027560 9.501070 10.452555 40 H 7.123411 8.919780 8.794663 9.049276 9.978420 41 H 4.921003 6.884247 6.526501 6.601829 7.519385 42 H 5.270986 6.508682 2.254002 3.352111 3.524714 43 H 4.700653 6.960436 3.827736 2.595148 2.696879 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186427 1.354618 0.000000 9 N 8.171656 6.618433 6.148787 0.000000 10 N 15.652209 14.223072 13.669340 7.606316 0.000000 11 C 1.355072 1.320910 2.090693 7.804316 15.387898 12 C 1.323235 2.200148 1.340134 7.186579 14.582175 13 C 3.609585 2.432368 1.452908 4.917118 12.368186 14 C 4.477630 2.869834 2.437208 3.778168 11.369519 15 C 4.907666 3.726054 3.279854 3.579527 10.917263 16 C 5.521545 4.199409 4.190458 3.981691 11.030711 17 C 6.092244 5.139681 5.116957 4.770556 11.226980 18 C 6.352800 5.808351 5.486106 5.036600 11.072164 19 C 5.624095 5.333712 4.733903 4.996121 11.292892 20 C 4.742035 4.252313 3.527320 4.469956 11.361585 21 C 5.768660 4.327311 3.756116 2.409040 9.943161 22 C 7.076736 5.392246 5.045040 1.301681 8.865104 23 C 9.188922 7.256975 7.183237 2.307288 7.755087 24 C 9.291775 7.566211 7.256458 1.377053 6.853024 25 C 10.616811 8.979254 8.586096 2.459667 5.377241 26 C 11.798187 10.040845 9.746001 3.737777 4.819742 27 C 13.030199 11.342434 10.983188 4.877292 3.497775 28 C 13.199661 11.689005 11.193159 5.074678 2.582835 29 C 12.163860 10.800395 10.207382 4.229501 3.498224 30 C 10.838558 9.427051 8.867059 2.845863 4.820426 31 C 14.556612 13.094448 12.563491 6.476133 1.147951 32 H 2.151205 2.100231 3.131403 8.554223 16.134716 33 H 2.151208 3.228125 2.128581 7.333610 14.505051 34 H 5.845991 4.194955 4.456939 4.076703 11.129548 35 H 7.380356 6.888022 6.570247 5.490828 10.812173 36 H 6.016257 4.873532 4.030109 2.575347 9.722102 37 H 10.050736 8.035761 8.076342 3.350292 7.718527 38 H 11.845771 9.956991 9.790610 4.092313 5.621469 39 H 13.941700 12.180554 11.882544 5.839577 3.482550 40 H 12.476339 11.272995 10.585120 4.862016 3.483463 41 H 10.059813 8.801123 8.146927 2.479655 5.636750 42 H 3.934582 3.308178 2.069426 4.966084 12.157234 43 H 4.156194 2.791235 2.085138 5.149632 12.498225 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480925 2.536740 0.000000 14 C 4.054236 3.611849 1.517840 0.000000 15 C 4.643330 4.111370 2.696239 1.578274 0.000000 16 C 5.018521 5.023411 3.890452 2.589771 1.476042 17 C 5.721198 5.706506 4.983676 3.826631 2.448023 18 C 6.284781 5.838889 5.305585 4.376537 2.812201 19 C 5.786545 4.938924 4.521223 3.907185 2.443150 20 C 4.862944 3.893338 3.188246 2.690152 1.466971 21 C 5.469285 4.784231 2.599469 1.466857 1.586867 22 C 6.605546 6.170580 3.887986 2.619142 2.680201 23 C 8.504876 8.403720 6.089758 4.792389 4.887704 24 C 8.791084 8.374478 6.050612 4.834339 4.714093 25 C 10.188503 9.645132 7.335760 6.189371 5.939690 26 C 11.279392 10.864528 8.501357 7.333340 7.179698 27 C 12.568952 12.056860 9.711696 8.584564 8.345724 28 C 12.872064 12.163910 9.905472 8.851820 8.465419 29 C 11.937419 11.095962 8.932511 7.938583 7.451443 30 C 10.574344 9.792872 7.603902 6.569148 6.122414 31 C 14.266780 13.499847 11.266975 10.246519 9.819270 32 H 1.080246 3.137534 4.463017 4.870614 5.410053 33 H 3.151434 1.079546 2.875854 4.061021 4.422106 34 H 5.108013 5.452608 4.159722 2.758374 2.217384 35 H 7.335294 6.885471 6.353190 5.388005 3.813792 36 H 5.941375 4.879664 2.757490 2.175110 2.211875 37 H 9.279798 9.328299 7.031542 5.733179 5.865791 38 H 11.216553 10.979327 8.587549 7.388005 7.377964 39 H 13.423185 12.993560 10.617332 9.476228 9.294812 40 H 12.358392 11.374558 9.326071 8.418498 7.831130 41 H 9.895365 8.986132 6.908266 5.948127 5.394408 42 H 4.146899 2.667002 1.086030 2.177924 2.917090 43 H 3.903817 3.176517 1.092794 2.119437 3.567964 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412415 1.445817 0.000000 19 C 2.785215 2.390227 1.354065 0.000000 20 C 2.439403 2.727566 2.345768 1.339316 0.000000 21 C 2.639372 3.742437 4.076425 3.661083 2.644125 22 C 3.099160 4.148916 4.668553 4.602369 3.857239 23 C 4.749334 5.609924 6.343005 6.641801 6.123193 24 C 4.812133 5.549011 5.977472 6.153257 5.720220 25 C 6.045098 6.596522 6.833051 7.031116 6.760333 26 C 7.159534 7.710595 8.056595 8.351967 8.087870 27 C 8.346476 8.785780 8.997400 9.293988 9.132269 28 C 8.577158 8.898723 8.883514 9.099338 9.044978 29 C 7.681844 7.963034 7.799288 7.911368 7.887541 30 C 6.375334 6.761943 6.698457 6.787913 6.657936 31 C 9.932174 10.177087 10.076463 10.295742 10.316398 32 H 5.543343 6.167554 6.857125 6.518076 5.703296 33 H 5.508685 6.106904 5.993890 4.912714 3.916780 34 H 1.082045 2.112307 3.396621 3.867184 3.430141 35 H 3.310491 2.180517 1.088827 2.160933 3.326618 36 H 3.477849 4.396003 4.395254 3.717040 2.708039 37 H 5.579848 6.385698 7.205739 7.610056 7.134636 38 H 7.260269 7.900746 8.426362 8.776679 8.432989 39 H 9.230349 9.679109 9.961629 10.309496 10.140031 40 H 8.141314 8.319106 7.968898 8.004215 8.076635 41 H 5.785974 6.133408 5.915530 5.878991 5.768664 42 H 4.309776 5.251681 5.279908 4.283604 2.976713 43 H 4.675634 5.871702 6.293844 5.559956 4.225014 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889202 2.423790 0.000000 24 C 3.612446 2.217106 1.367523 0.000000 25 C 4.864737 3.588830 2.539635 1.475936 0.000000 26 C 6.094413 4.721495 3.027892 2.508418 1.400691 27 C 7.280059 5.974105 4.409322 3.779579 2.421936 28 C 7.451423 6.309366 5.209264 4.270212 2.794406 29 C 6.492014 5.521612 4.951018 3.765446 2.422112 30 C 5.132312 4.136753 3.769068 2.486360 1.400124 31 C 8.829241 7.726975 6.620045 5.705081 4.229290 32 H 6.294457 7.318637 9.048107 9.453485 10.878896 33 H 5.001126 6.454499 8.791256 8.601235 9.777031 34 H 2.953268 3.063249 4.299291 4.665043 5.990395 35 H 4.927724 5.331759 6.760900 6.311173 6.978758 36 H 1.085128 2.130162 4.480369 3.913612 4.952303 37 H 4.931733 3.482761 1.080097 2.211519 2.943741 38 H 6.289656 4.841253 2.736387 2.738346 2.162903 39 H 8.221006 6.865493 5.070092 4.653121 3.404468 40 H 6.952581 6.157135 5.890486 4.632794 3.404773 41 H 4.483421 3.743920 4.036364 2.679317 2.147793 42 H 2.759258 4.154281 6.486101 6.218654 7.371799 43 H 3.084239 4.121209 6.097158 6.160427 7.451617 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399942 0.000000 29 C 2.788613 2.426191 1.399285 0.000000 30 C 2.413382 2.788296 2.407814 1.385972 0.000000 31 C 3.719580 2.453682 1.434884 2.453917 3.720032 32 H 11.912206 13.227429 13.598232 12.713257 11.340935 33 H 11.049943 12.173973 12.166477 11.029656 9.781813 34 H 6.960251 8.220175 8.625039 7.874577 6.549390 35 H 8.154989 8.975705 8.770846 7.697222 6.728772 36 H 6.256108 7.325745 7.326332 6.255414 4.967589 37 H 2.921606 4.252054 5.282879 5.304861 4.305542 38 H 1.084234 2.130886 3.384538 3.872690 3.402244 39 H 2.146551 1.083913 2.157730 3.408182 3.872194 40 H 3.872644 3.408343 2.157133 1.084037 2.147397 41 H 3.392899 3.871559 3.392104 2.144322 1.083296 42 H 8.614405 9.736245 9.781735 8.713224 7.445280 43 H 8.521069 9.748872 10.031008 9.147070 7.829273 31 32 33 34 35 31 C 0.000000 32 H 15.005428 0.000000 33 H 13.454639 4.167127 0.000000 34 H 10.011537 5.501359 6.077963 0.000000 35 H 9.873724 7.869291 6.987805 4.191509 0.000000 36 H 8.643999 6.864328 4.862291 3.962624 5.183133 37 H 6.622234 9.744869 9.769726 5.004053 7.563982 38 H 4.582537 11.780886 11.258179 6.901445 8.593272 39 H 2.675753 14.044694 13.147120 9.023574 9.926576 40 H 2.676275 13.175324 11.214431 8.457909 7.789986 41 H 4.595477 10.706465 8.908590 6.115484 5.977169 42 H 11.089986 5.196015 2.573607 4.785777 6.274967 43 H 11.395312 4.810089 3.531756 4.753188 7.328350 36 37 38 39 40 36 H 0.000000 37 H 5.552342 0.000000 38 H 6.594290 2.276872 0.000000 39 H 8.315394 4.704746 2.453440 0.000000 40 H 6.585767 6.322789 4.956693 4.303560 0.000000 41 H 4.188823 4.778172 4.296519 4.955460 2.475075 42 H 2.492349 7.491455 8.827613 10.691513 8.991615 43 H 3.230075 6.972967 8.524682 10.600688 9.603608 41 42 43 41 H 0.000000 42 H 6.651417 0.000000 43 H 7.229235 1.775651 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258069 0.0643670 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2593213673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2251687066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000086 0.000186 -0.000795 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2637 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2251 2160. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464419 A.U. after 11 cycles NFock= 11 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 0.000022723 -0.000000854 -0.000017653 2 9 -0.000003762 -0.000002481 -0.000000386 3 9 0.000000473 0.000000196 -0.000002754 4 8 0.000018686 -0.000009630 0.000011894 5 1 -0.000001435 0.000003430 0.000001069 6 7 0.000002714 0.000000202 -0.000001305 7 7 -0.000018579 0.000014514 -0.000001524 8 7 0.000024618 -0.000014534 -0.000001654 9 7 -0.000009791 -0.000005057 -0.000004113 10 7 -0.008283310 0.011918429 0.026492440 11 6 0.000004691 -0.000000689 -0.000000076 12 6 -0.000000468 0.000001169 0.000001188 13 6 0.000005981 -0.000005822 0.000028757 14 6 -0.000046940 0.000024860 -0.000066376 15 6 0.000007107 0.000024723 0.000025543 16 6 0.000007446 -0.000009602 -0.000012261 17 6 0.000006727 -0.000000048 -0.000007878 18 6 -0.000005212 -0.000000500 -0.000009057 19 6 -0.000002733 0.000001992 0.000001846 20 6 -0.000008027 -0.000001560 0.000006009 21 6 0.000012902 -0.000027297 0.000022590 22 6 -0.000006925 -0.000008676 -0.000023405 23 6 -0.000000668 0.000017943 0.000004274 24 6 -0.000000219 -0.000024568 -0.000005342 25 6 -0.000021546 0.000030715 0.000065388 26 6 0.000065200 -0.000001990 -0.000108640 27 6 0.000031064 0.000322740 0.000045623 28 6 0.000209573 -0.000293636 -0.000652412 29 6 -0.000123618 -0.000201815 0.000234843 30 6 -0.000005244 -0.000084623 -0.000089745 31 6 0.008101574 -0.011665478 -0.025927275 32 1 -0.000000623 0.000002570 -0.000000384 33 1 -0.000004460 0.000004597 -0.000000149 34 1 -0.000002246 0.000001277 0.000011692 35 1 -0.000000881 -0.000002254 0.000006371 36 1 0.000021874 -0.000013035 -0.000007674 37 1 0.000000213 0.000003243 -0.000000448 38 1 0.000004708 -0.000010405 -0.000015341 39 1 -0.000001302 -0.000005237 0.000010221 40 1 -0.000001893 0.000008764 0.000004845 41 1 0.000005986 -0.000007474 -0.000010146 42 1 -0.000010469 0.000009137 -0.000008597 43 1 0.000006088 0.000006765 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.026492440 RMS 0.003722218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208198 RMS 0.001967038 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329717 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74560 0.00000 0.00000 0.00001 0.00001 2.74560 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98251 -0.00001 0.00000 -0.00001 -0.00001 2.98249 R22 2.77196 0.00000 0.00000 0.00001 0.00001 2.77196 R23 2.78932 -0.00000 0.00000 -0.00000 -0.00000 2.78931 R24 2.77217 -0.00000 0.00000 -0.00000 -0.00000 2.77217 R25 2.99874 0.00001 0.00000 0.00001 0.00001 2.99875 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73220 -0.00000 0.00000 -0.00000 -0.00000 2.73220 R29 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53094 0.00000 0.00000 0.00000 0.00000 2.53094 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A7 2.27734 -0.00000 0.00000 -0.00000 -0.00000 2.27734 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00000 0.00000 0.00001 0.00001 1.92390 A16 1.89060 -0.00000 0.00000 -0.00001 -0.00001 1.89059 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A21 1.97560 -0.00000 0.00000 -0.00000 -0.00000 1.97560 A22 2.00339 0.00001 0.00000 0.00001 0.00001 2.00340 A23 2.00846 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A25 2.11403 -0.00001 0.00000 -0.00001 -0.00001 2.11402 A26 2.02334 0.00000 0.00000 0.00000 0.00000 2.02334 A27 2.16540 -0.00000 0.00000 -0.00000 -0.00000 2.16540 A28 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11420 -0.00000 0.00000 -0.00000 -0.00000 2.11420 A41 2.05772 -0.00000 0.00000 -0.00000 -0.00000 2.05772 A42 2.10981 0.00000 0.00000 0.00000 0.00000 2.10982 A43 2.11166 0.00000 0.00000 0.00000 0.00000 2.11167 A44 2.19294 0.00001 0.00000 0.00002 0.00002 2.19296 A45 2.02682 -0.00001 0.00000 -0.00002 -0.00002 2.02680 A46 2.12887 0.00000 0.00000 0.00000 0.00000 2.12888 A47 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A48 1.94691 0.00000 0.00000 0.00000 0.00000 1.94691 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19525 0.00001 0.00000 0.00002 0.00002 2.19527 A51 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10209 -0.00001 0.00000 -0.00001 -0.00001 2.10208 A54 2.24930 -0.00001 0.00000 -0.00002 -0.00002 2.24928 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07826 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20789 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07285 0.00002 0.00000 0.00003 0.00003 2.07288 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09240 0.00003 0.00000 0.00005 0.00005 2.09245 A69 2.09353 0.00003 0.00000 0.00005 0.00005 2.09358 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00007 -0.00007 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14167 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A77 3.14127 0.00001 0.00000 0.00002 0.00002 3.14129 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13253 D3 -0.00757 0.00000 0.00000 0.00000 0.00000 -0.00756 D4 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D5 -0.84798 -0.00001 0.00000 -0.00002 -0.00002 -0.84800 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67875 D7 2.90060 0.00001 0.00000 0.00001 0.00001 2.90061 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13462 -0.00000 0.00000 -0.00001 -0.00001 3.13461 D10 0.00691 0.00000 0.00000 0.00000 0.00000 0.00692 D11 -3.13300 0.00000 0.00000 0.00000 0.00000 -3.13300 D12 -0.00089 0.00001 0.00000 0.00001 0.00001 -0.00088 D13 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11762 D14 0.00558 -0.00000 0.00000 -0.00001 -0.00001 0.00557 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00403 -0.00001 0.00000 -0.00001 -0.00001 -0.00404 D17 3.13596 -0.00001 0.00000 -0.00001 -0.00001 3.13595 D18 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D19 0.02064 0.00000 0.00000 0.00000 0.00000 0.02065 D20 -0.84326 0.00001 0.00000 0.00001 0.00001 -0.84324 D21 -2.99778 0.00001 0.00000 0.00002 0.00002 -2.99776 D22 1.21251 0.00001 0.00000 0.00002 0.00002 1.21253 D23 2.26972 0.00000 0.00000 0.00000 0.00000 2.26972 D24 0.11520 0.00000 0.00000 0.00000 0.00000 0.11520 D25 -1.95770 0.00000 0.00000 0.00001 0.00001 -1.95769 D26 -0.00366 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D28 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17841 0.00001 0.00000 0.00001 0.00001 1.17842 D31 -1.30507 -0.00000 0.00000 -0.00001 -0.00001 -1.30507 D32 -2.61109 -0.00001 0.00000 -0.00001 -0.00001 -2.61110 D33 -2.99296 0.00000 0.00000 0.00001 0.00001 -2.99296 D34 0.80675 -0.00001 0.00000 -0.00001 -0.00001 0.80673 D35 -0.49928 -0.00001 0.00000 -0.00002 -0.00002 -0.49929 D36 -0.89593 0.00001 0.00000 0.00001 0.00001 -0.89592 D37 2.90378 -0.00000 0.00000 -0.00001 -0.00001 2.90377 D38 1.59776 -0.00001 0.00000 -0.00001 -0.00001 1.59775 D39 -0.03276 -0.00000 0.00000 -0.00000 -0.00000 -0.03277 D40 -2.58431 0.00000 0.00000 0.00000 0.00000 -2.58431 D41 2.44106 0.00000 0.00000 0.00001 0.00001 2.44106 D42 -0.11049 0.00001 0.00000 0.00001 0.00001 -0.11048 D43 0.08264 -0.00001 0.00000 -0.00002 -0.00002 0.08262 D44 2.67939 -0.00001 0.00000 -0.00002 -0.00002 2.67937 D45 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39978 D46 0.19697 0.00000 0.00000 0.00001 0.00001 0.19698 D47 -2.87318 0.00001 0.00000 0.00001 0.00001 -2.87317 D48 0.28428 0.00001 0.00000 0.00001 0.00001 0.28429 D49 -0.25171 0.00000 0.00000 0.00000 0.00000 -0.25171 D50 2.90575 0.00000 0.00000 0.00001 0.00001 2.90576 D51 2.31251 0.00000 0.00000 0.00001 0.00001 2.31252 D52 -0.81321 0.00001 0.00000 0.00001 0.00001 -0.81320 D53 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D54 3.06284 -0.00000 0.00000 -0.00001 -0.00001 3.06283 D55 -2.55540 0.00000 0.00000 0.00000 0.00000 -2.55540 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16956 0.00000 0.00000 0.00000 0.00000 1.16956 D58 -2.06706 -0.00000 0.00000 -0.00000 -0.00000 -2.06706 D59 -0.23733 -0.00001 0.00000 -0.00002 -0.00002 -0.23735 D60 -2.57395 -0.00001 0.00000 -0.00002 -0.00002 -2.57397 D61 2.28067 -0.00001 0.00000 -0.00001 -0.00001 2.28066 D62 -0.05594 -0.00001 0.00000 -0.00002 -0.00002 -0.05596 D63 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D64 -0.20720 -0.00000 0.00000 -0.00000 -0.00000 -0.20721 D65 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D66 2.91835 -0.00000 0.00000 -0.00001 -0.00001 2.91835 D67 -2.85065 -0.00000 0.00000 -0.00000 -0.00000 -2.85066 D68 0.45752 0.00000 0.00000 0.00000 0.00000 0.45752 D69 0.48147 0.00000 0.00000 0.00000 0.00000 0.48147 D70 -2.49354 0.00001 0.00000 0.00001 0.00001 -2.49353 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71523 -0.00000 0.00000 -0.00001 -0.00001 2.71522 D73 2.79723 -0.00000 0.00000 -0.00001 -0.00001 2.79722 D74 -0.24650 -0.00000 0.00000 -0.00000 -0.00000 -0.24650 D75 -0.05575 0.00001 0.00000 0.00002 0.00002 -0.05573 D76 3.06934 0.00001 0.00000 0.00002 0.00002 3.06936 D77 1.28168 0.00001 0.00000 0.00002 0.00002 1.28169 D78 -1.87642 0.00001 0.00000 0.00002 0.00002 -1.87641 D79 -2.67341 0.00001 0.00000 0.00002 0.00002 -2.67339 D80 0.45168 0.00001 0.00000 0.00002 0.00002 0.45170 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D83 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12286 D84 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D85 -2.96000 0.00001 0.00000 0.00002 0.00002 -2.95998 D86 0.18225 0.00001 0.00000 0.00002 0.00002 0.18227 D87 0.19172 0.00001 0.00000 0.00002 0.00002 0.19174 D88 -2.94922 0.00001 0.00000 0.00002 0.00002 -2.94920 D89 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D90 0.02125 -0.00000 0.00000 -0.00000 -0.00000 0.02124 D91 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D92 -3.12100 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D93 3.13412 0.00000 0.00000 0.00000 0.00000 3.13412 D94 -0.00607 -0.00000 0.00000 -0.00000 -0.00000 -0.00607 D95 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13615 D97 -0.00459 -0.00000 0.00000 -0.00001 -0.00001 -0.00459 D98 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12529 -0.00000 0.00000 -0.00000 -0.00000 3.12528 D100 -0.01045 0.00000 0.00000 0.00000 0.00000 -0.01045 D101 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13998 D103 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D104 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D109 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D111 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D112 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044192 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.916153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723450 5.242783 7.312634 2 9 0 -1.079866 8.008417 3.876389 3 9 0 3.941249 9.709963 4.071965 4 8 0 3.115846 5.632702 4.851359 5 1 0 3.285360 5.417773 3.912417 6 7 0 5.204299 7.490614 0.929068 7 7 0 4.352007 6.050143 2.435779 8 7 0 4.957396 7.086632 3.063619 9 7 0 2.066465 7.505136 8.474290 10 7 0 -0.537119 9.415479 15.390738 11 6 0 4.523984 6.341458 1.158922 12 6 0 5.454605 7.932634 2.150918 13 6 0 4.961167 7.155917 4.514872 14 6 0 3.563124 6.916876 5.055407 15 6 0 2.448533 8.029685 4.954061 16 6 0 1.092606 7.555967 4.613842 17 6 0 0.153114 8.429663 4.203140 18 6 0 0.392962 9.848655 4.342133 19 6 0 1.682027 10.262835 4.325971 20 6 0 2.690549 9.393601 4.471196 21 6 0 3.117414 7.538961 6.306818 22 6 0 2.336298 6.872633 7.369050 23 6 0 1.064075 5.466772 8.878943 24 6 0 1.344750 6.720920 9.346321 25 6 0 0.942827 7.282040 10.650981 26 6 0 0.400960 6.472187 11.657079 27 6 0 0.017757 7.014241 12.873226 28 6 0 0.178660 8.385772 13.101910 29 6 0 0.725314 9.204702 12.107949 30 6 0 1.102980 8.651411 10.894508 31 6 0 -0.214897 8.952054 14.360860 32 1 0 4.145855 5.701670 0.374944 33 1 0 5.978414 8.838547 2.416185 34 1 0 0.857517 6.504318 4.711774 35 1 0 -0.448634 10.485797 4.609177 36 1 0 3.761343 8.312957 6.711528 37 1 0 0.505959 4.674684 9.356131 38 1 0 0.284047 5.405601 11.501164 39 1 0 -0.399627 6.379856 13.646681 40 1 0 0.850588 10.266466 12.287168 41 1 0 1.526519 9.279612 10.120222 42 1 0 5.360572 8.121897 4.809525 43 1 0 5.604547 6.365964 4.910138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226384 0.000000 3 F 5.947795 5.305196 0.000000 4 O 2.854589 4.919206 4.232352 0.000000 5 H 3.745885 5.076212 4.344945 0.978029 0.000000 6 N 7.610451 6.960283 4.049519 4.816413 4.108451 7 N 5.598648 5.951087 4.029902 2.745428 1.928235 8 N 5.649099 6.161073 2.988509 2.949785 2.510230 9 N 2.566194 5.594050 5.268448 4.211038 5.162701 10 N 9.368956 11.612693 12.176088 11.778458 12.741462 11 C 6.849690 6.447210 4.491350 4.014882 3.157392 12 C 6.913764 6.758868 3.023171 4.248748 3.759393 13 C 4.687256 6.134207 2.785597 2.416322 2.488459 14 C 3.358878 4.913136 2.985209 1.375062 1.905489 15 C 3.722289 3.689367 2.414462 2.490257 2.933835 16 C 3.610022 2.338415 3.612215 2.801582 3.141980 17 C 4.721346 1.343299 4.000793 4.125646 4.355108 18 C 5.639870 2.402627 3.561259 5.044568 5.308798 19 C 5.841472 3.593408 2.339716 4.875448 5.120189 20 C 5.122338 4.060611 1.350452 3.803914 4.058725 21 C 2.868316 4.872836 3.222813 2.398372 3.203249 22 C 1.742176 5.015861 4.636495 2.912713 3.868546 23 C 1.714139 6.006829 7.027791 4.523134 5.440854 24 C 2.542477 6.120178 6.595075 4.952342 5.915359 25 C 3.989048 7.107321 7.626848 6.409208 7.373683 26 C 4.704744 8.067961 8.975010 7.375173 8.331347 27 C 6.080102 9.117908 10.006144 8.709602 9.670679 28 C 6.766127 9.318612 9.871700 9.180308 10.144327 29 C 6.299852 8.511661 8.670328 8.433975 9.384105 30 C 4.983328 7.377822 7.464811 7.048680 7.998049 31 C 8.197156 10.562327 11.122470 10.608607 11.572074 32 H 7.362755 6.699952 5.456761 4.593905 3.651680 33 H 7.416836 7.255386 2.766047 4.939818 4.603580 34 H 3.017579 2.591068 4.493875 2.424716 2.777404 35 H 6.286161 2.659482 4.490165 6.026333 6.333487 36 H 3.733672 5.618546 2.991871 3.325757 4.055080 37 H 2.445588 6.607283 8.067073 5.293608 6.157213 38 H 4.431950 8.171420 9.332506 7.231222 8.160705 39 H 6.776470 9.928421 11.027602 9.501288 10.452780 40 H 7.123571 8.920014 8.794967 9.049553 9.978697 41 H 4.921110 6.884376 6.526679 6.602032 7.519585 42 H 5.271007 6.508676 2.253981 3.352109 3.524712 43 H 4.700685 6.960436 3.827718 2.595141 2.696876 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186429 1.354618 0.000000 9 N 8.171695 6.618484 6.148821 0.000000 10 N 15.678293 14.249913 13.695660 7.633171 0.000000 11 C 1.355072 1.320911 2.090694 7.804369 15.414570 12 C 1.323236 2.200146 1.340134 7.186605 14.607957 13 C 3.609589 2.432374 1.452912 4.917138 12.394403 14 C 4.477645 2.869846 2.437218 3.778201 11.396231 15 C 4.907689 3.726063 3.279865 3.579545 10.943435 16 C 5.521580 4.199423 4.190474 3.981715 11.056911 17 C 6.092276 5.139687 5.116969 4.770576 11.252138 18 C 6.352821 5.808349 5.486113 5.036608 11.096141 19 C 5.624105 5.333704 4.733904 4.996123 11.316876 20 C 4.742042 4.252303 3.527319 4.469961 11.386603 21 C 5.768677 4.327326 3.756126 2.409060 9.969680 22 C 7.076772 5.392286 5.045066 1.301701 8.892135 23 C 9.189011 7.257079 7.183307 2.307262 7.782003 24 C 9.291862 7.566316 7.256536 1.377064 6.880193 25 C 10.616932 8.979400 8.586211 2.459739 5.404359 26 C 11.798283 10.040980 9.746087 3.737785 4.845943 27 C 13.030351 11.342641 10.983336 4.877378 3.523024 28 C 13.199865 11.689241 11.193363 5.074859 2.609860 29 C 12.164161 10.800696 10.207677 4.229739 3.523473 30 C 10.838739 9.427241 8.867237 2.845998 4.846628 31 C 14.557353 13.095238 12.564238 6.476873 1.174410 32 H 2.151204 2.100231 3.131404 8.554283 16.161581 33 H 2.151208 3.228124 2.128580 7.333619 14.530108 34 H 5.846037 4.194984 4.456962 4.076729 11.156170 35 H 7.380377 6.888021 6.570254 5.490825 10.834918 36 H 6.016246 4.873525 4.030094 2.575367 9.747872 37 H 10.050833 8.035872 8.076416 3.350266 7.744652 38 H 11.845901 9.957156 9.790722 4.092313 5.646434 39 H 13.941859 12.180766 11.882695 5.839648 3.503662 40 H 12.476641 11.273295 10.585418 4.862235 3.504576 41 H 10.060015 8.801337 8.147130 2.479798 5.661749 42 H 3.934576 3.308178 2.069424 4.966089 12.182700 43 H 4.156195 2.791246 2.085138 5.149653 12.524479 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480931 2.536740 0.000000 14 C 4.054252 3.611858 1.517841 0.000000 15 C 4.643349 4.111386 2.696235 1.578267 0.000000 16 C 5.018551 5.023435 3.890449 2.589764 1.476041 17 C 5.721221 5.706528 4.983671 3.826624 2.448023 18 C 6.284792 5.838903 5.305579 4.376530 2.812202 19 C 5.786546 4.938930 4.521214 3.907178 2.443151 20 C 4.862944 3.893343 3.188235 2.690141 1.466969 21 C 5.469305 4.784240 2.599465 1.466860 1.586872 22 C 6.605590 6.170603 3.887997 2.619161 2.680213 23 C 8.504986 8.403783 6.089799 4.792440 4.887735 24 C 8.791191 8.374544 6.050668 4.834411 4.714144 25 C 10.188650 9.645231 7.335857 6.189487 5.939784 26 C 11.279527 10.864591 8.501417 7.333424 7.179750 27 C 12.569155 12.056975 9.711820 8.584719 8.345836 28 C 12.872297 12.164093 9.905662 8.852032 8.465611 29 C 11.937725 11.096253 8.932793 7.938871 7.451730 30 C 10.574536 9.793041 7.604069 6.569324 6.122579 31 C 14.267564 13.500561 11.267706 10.247285 9.820005 32 H 1.080246 3.137533 4.463023 4.870630 5.410071 33 H 3.151433 1.079546 2.875852 4.061027 4.422118 34 H 5.108059 5.452640 4.159723 2.758369 2.217381 35 H 7.335307 6.885485 6.353183 5.387998 3.813792 36 H 5.941369 4.879646 2.757465 2.175102 2.211878 37 H 9.279919 9.328367 7.031584 5.733229 5.865820 38 H 11.216723 10.979420 8.587627 7.388104 7.378034 39 H 13.423396 12.993680 10.617453 9.476380 9.294923 40 H 12.358697 11.374854 9.326358 8.418787 7.831416 41 H 9.895577 8.986324 6.908461 5.948330 5.394595 42 H 4.146896 2.666994 1.086030 2.177924 2.917082 43 H 3.903824 3.176513 1.092794 2.119437 3.567958 16 17 18 19 20 16 C 0.000000 17 C 1.347096 0.000000 18 C 2.412415 1.445817 0.000000 19 C 2.785215 2.390227 1.354066 0.000000 20 C 2.439400 2.727565 2.345770 1.339318 0.000000 21 C 2.639376 3.742444 4.076434 3.661090 2.644128 22 C 3.099175 4.148930 4.668564 4.602376 3.857245 23 C 4.749383 5.609965 6.343023 6.641810 6.123206 24 C 4.812197 5.549064 5.977502 6.153278 5.720249 25 C 6.045207 6.596616 6.833113 7.031167 6.760398 26 C 7.159619 7.710665 8.056614 8.351963 8.087880 27 C 8.346628 8.785905 8.997457 9.294015 9.132321 28 C 8.577364 8.898915 8.883672 9.099482 9.045139 29 C 7.682115 7.963298 7.799554 7.911645 7.887829 30 C 6.375491 6.762088 6.698592 6.788053 6.658091 31 C 9.932924 10.177799 10.077116 10.296380 10.317075 32 H 5.543374 6.167577 6.857134 6.518074 5.703293 33 H 5.508705 6.106924 5.993903 4.912720 3.916786 34 H 1.082045 2.112308 3.396621 3.867183 3.430137 35 H 3.310490 2.180517 1.088827 2.160933 3.326620 36 H 3.477855 4.396015 4.395269 3.717050 2.708040 37 H 5.579897 6.385740 7.205756 7.610064 7.134648 38 H 7.260376 7.900839 8.426406 8.776700 8.433022 39 H 9.230503 9.679241 9.961695 10.309531 10.140088 40 H 8.141579 8.319365 7.969163 8.004496 8.076928 41 H 5.786144 6.133557 5.915663 5.879137 5.768835 42 H 4.309768 5.251671 5.279896 4.283589 2.976697 43 H 4.675629 5.871697 6.293837 5.559948 4.225002 21 22 23 24 25 21 C 0.000000 22 C 1.477319 0.000000 23 C 3.889215 2.423793 0.000000 24 C 3.612493 2.217157 1.367519 0.000000 25 C 4.864832 3.588934 2.539688 1.475986 0.000000 26 C 6.094458 4.721555 3.027973 2.508428 1.400612 27 C 7.280172 5.974247 4.409505 3.779683 2.421950 28 C 7.451619 6.309570 5.209411 4.270356 2.794500 29 C 6.492300 5.521864 4.951097 3.765563 2.422127 30 C 5.132483 4.136904 3.769077 2.486389 1.400047 31 C 8.829989 7.727741 6.620752 5.705791 4.229949 32 H 6.294479 7.318687 9.048235 9.453606 10.879058 33 H 5.001128 6.454510 8.791294 8.601277 9.777102 34 H 2.953267 3.063261 4.299357 4.665120 5.990519 35 H 4.927730 5.331763 6.760902 6.311185 6.978798 36 H 1.085128 2.130169 4.480370 3.913647 4.952384 37 H 4.931743 3.482759 1.080094 2.211504 2.943772 38 H 6.289708 4.841310 2.736462 2.738340 2.162828 39 H 8.221112 6.865621 5.070253 4.653200 3.404458 40 H 6.952867 6.157379 5.890554 4.632890 3.404764 41 H 4.483621 3.744093 4.036382 2.679341 2.147719 42 H 2.759250 4.154283 6.486120 6.218688 7.371869 43 H 3.084230 4.121216 6.097201 6.160486 7.451719 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788392 2.425779 1.399083 0.000000 30 C 2.413164 2.788074 2.407811 1.386075 0.000000 31 C 3.720141 2.454038 1.435450 2.454268 3.720588 32 H 11.912368 13.227664 13.598482 12.713566 11.341133 33 H 11.049967 12.174039 12.166630 11.029934 9.781965 34 H 6.960369 8.220372 8.625259 7.874831 6.549539 35 H 8.154986 8.975730 8.770981 7.697463 6.728883 36 H 6.256123 7.325818 7.326520 6.255721 4.967773 37 H 2.921713 4.252273 5.283007 5.304874 4.305508 38 H 1.084244 2.131006 3.384511 3.872477 3.402053 39 H 2.146620 1.083922 2.157520 3.407777 3.871982 40 H 3.872432 3.407938 2.156919 1.084046 2.147465 41 H 3.392705 3.871344 3.392070 2.144435 1.083301 42 H 8.614424 9.736316 9.781896 8.713501 7.445435 43 H 8.521140 9.749013 10.031202 9.147341 7.829436 31 32 33 34 35 31 C 0.000000 32 H 15.006232 0.000000 33 H 13.455305 4.167126 0.000000 34 H 10.012309 5.501409 6.077988 0.000000 35 H 9.874326 7.869303 6.987817 4.191507 0.000000 36 H 8.644721 6.864326 4.862266 3.962625 5.183147 37 H 6.622903 9.745012 9.769768 5.004119 7.563984 38 H 4.583027 11.781086 11.258232 6.901584 8.593294 39 H 2.675889 14.044940 13.147190 9.023772 9.926612 40 H 2.676403 13.175630 11.214716 8.458156 7.790226 41 H 4.595958 10.706682 8.908765 6.115647 5.977267 42 H 11.090672 5.196013 2.573595 4.785773 6.274953 43 H 11.396049 4.810099 3.531748 4.753187 7.328342 36 37 38 39 40 36 H 0.000000 37 H 5.552339 0.000000 38 H 6.594309 2.276983 0.000000 39 H 8.315461 4.704946 2.453533 0.000000 40 H 6.586080 6.322798 4.956489 4.303144 0.000000 41 H 4.189040 4.778153 4.296359 4.955254 2.475160 42 H 2.492319 7.491473 8.827650 10.691582 8.991900 43 H 3.230045 6.973011 8.524767 10.600825 9.603885 41 42 43 41 H 0.000000 42 H 6.651599 0.000000 43 H 7.229429 1.775654 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257250 0.0643100 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3876900724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3535476456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000089 -0.000177 0.000789 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2862 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2650 2471. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452150 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004207 -0.000006701 0.000027187 2 9 0.000003373 -0.000000224 0.000001610 3 9 -0.000004411 -0.000001648 -0.000001866 4 8 0.000013629 -0.000007837 0.000019804 5 1 -0.000001334 0.000000873 -0.000002658 6 7 0.000002944 0.000000767 0.000000797 7 7 -0.000019398 0.000012493 0.000000537 8 7 0.000021315 -0.000013829 0.000000527 9 7 -0.000009910 0.000013744 -0.000005083 10 7 0.009140563 -0.013151254 -0.029211296 11 6 0.000003697 -0.000001122 0.000000445 12 6 0.000000872 0.000002437 -0.000000069 13 6 0.000009428 -0.000005841 0.000026912 14 6 -0.000046482 0.000022829 -0.000072340 15 6 0.000010649 0.000014854 0.000036128 16 6 0.000001093 -0.000010816 -0.000011170 17 6 0.000002023 -0.000005969 -0.000010402 18 6 -0.000003146 0.000005273 -0.000008203 19 6 -0.000002478 -0.000009268 0.000001154 20 6 -0.000004198 0.000014850 0.000003949 21 6 0.000011233 -0.000019060 0.000022440 22 6 -0.000011274 0.000030187 0.000021443 23 6 -0.000004867 -0.000018823 -0.000009257 24 6 0.000013975 0.000021036 0.000011495 25 6 0.000015727 -0.000033351 -0.000075683 26 6 -0.000034957 -0.000007038 0.000134118 27 6 -0.000051685 -0.000356367 -0.000057059 28 6 -0.000223603 0.000318272 0.000723298 29 6 0.000147834 0.000217242 -0.000254025 30 6 -0.000034248 0.000099265 0.000084072 31 6 -0.008949353 0.012867912 0.028585245 32 1 -0.000000531 0.000002468 -0.000000187 33 1 -0.000004204 0.000004462 -0.000000305 34 1 -0.000003351 0.000001028 0.000009171 35 1 -0.000000148 -0.000003004 0.000007040 36 1 0.000019994 -0.000014332 -0.000004399 37 1 -0.000001158 -0.000003466 -0.000001115 38 1 -0.000004153 0.000009114 0.000015541 39 1 0.000007677 0.000001613 -0.000009241 40 1 -0.000002350 -0.000011497 -0.000005383 41 1 -0.000000589 0.000005407 0.000014217 42 1 -0.000009931 0.000008236 -0.000008048 43 1 0.000005943 0.000007088 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.029211296 RMS 0.004104829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313334 RMS 0.002169231 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329747 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74560 -0.00000 0.00000 -0.00000 -0.00000 2.74560 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98249 -0.00000 0.00000 -0.00001 -0.00001 2.98249 R22 2.77196 -0.00000 0.00000 -0.00000 -0.00000 2.77196 R23 2.78931 0.00000 0.00000 0.00001 0.00001 2.78932 R24 2.77217 0.00000 0.00000 0.00001 0.00001 2.77218 R25 2.99875 -0.00000 0.00000 -0.00001 -0.00001 2.99875 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73220 0.00000 0.00000 0.00000 0.00000 2.73220 R29 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R31 2.53094 -0.00000 0.00000 -0.00001 -0.00001 2.53094 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A7 2.27734 0.00000 0.00000 0.00000 0.00000 2.27734 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89059 -0.00000 0.00000 -0.00000 -0.00000 1.89059 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A21 1.97560 -0.00000 0.00000 -0.00000 -0.00000 1.97560 A22 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A23 2.00846 -0.00000 0.00000 -0.00001 -0.00001 2.00845 A24 2.11363 0.00001 0.00000 0.00001 0.00001 2.11364 A25 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A26 2.02334 -0.00001 0.00000 -0.00001 -0.00001 2.02333 A27 2.16540 0.00001 0.00000 0.00001 0.00001 2.16541 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11420 0.00000 0.00000 0.00001 0.00001 2.11420 A41 2.05772 -0.00000 0.00000 -0.00000 -0.00000 2.05772 A42 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A43 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11166 A44 2.19296 -0.00000 0.00000 -0.00001 -0.00001 2.19295 A45 2.02680 -0.00000 0.00000 -0.00000 -0.00000 2.02680 A46 2.12888 -0.00001 0.00000 -0.00001 -0.00001 2.12887 A47 1.92569 0.00000 0.00000 0.00001 0.00001 1.92570 A48 1.94691 0.00001 0.00000 0.00001 0.00001 1.94692 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19527 -0.00001 0.00000 -0.00002 -0.00002 2.19525 A51 2.09549 0.00000 0.00000 0.00001 0.00001 2.09550 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10208 0.00001 0.00000 0.00001 0.00001 2.10209 A54 2.24928 0.00001 0.00000 0.00002 0.00002 2.24930 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07826 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20789 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07288 -0.00002 0.00000 -0.00003 -0.00003 2.07285 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09245 -0.00003 0.00000 -0.00005 -0.00005 2.09240 A69 2.09358 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14166 -0.00001 0.00000 -0.00001 -0.00001 3.14165 A77 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.13253 -0.00000 0.00000 -0.00000 -0.00000 3.13253 D3 -0.00756 0.00000 0.00000 0.00000 0.00000 -0.00756 D4 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D5 -0.84800 -0.00001 0.00000 -0.00002 -0.00002 -0.84801 D6 1.67875 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90061 0.00000 0.00000 0.00000 0.00000 2.90061 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13461 D10 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D11 -3.13300 0.00000 0.00000 0.00000 0.00000 -3.13300 D12 -0.00088 0.00000 0.00000 0.00001 0.00001 -0.00087 D13 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11762 D14 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00404 -0.00001 0.00000 -0.00001 -0.00001 -0.00405 D17 3.13595 -0.00001 0.00000 -0.00001 -0.00001 3.13595 D18 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11935 D19 0.02065 0.00000 0.00000 0.00000 0.00000 0.02065 D20 -0.84324 0.00001 0.00000 0.00002 0.00002 -0.84323 D21 -2.99776 0.00001 0.00000 0.00002 0.00002 -2.99775 D22 1.21253 0.00001 0.00000 0.00001 0.00001 1.21255 D23 2.26972 0.00000 0.00000 0.00000 0.00000 2.26973 D24 0.11520 0.00000 0.00000 0.00001 0.00001 0.11521 D25 -1.95769 0.00000 0.00000 0.00000 0.00000 -1.95769 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D28 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17842 0.00001 0.00000 0.00001 0.00001 1.17843 D31 -1.30507 -0.00001 0.00000 -0.00001 -0.00001 -1.30508 D32 -2.61110 -0.00001 0.00000 -0.00001 -0.00001 -2.61111 D33 -2.99296 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 0.80673 -0.00001 0.00000 -0.00001 -0.00001 0.80672 D35 -0.49929 -0.00001 0.00000 -0.00002 -0.00002 -0.49931 D36 -0.89592 0.00001 0.00000 0.00001 0.00001 -0.89591 D37 2.90377 -0.00000 0.00000 -0.00001 -0.00001 2.90377 D38 1.59775 -0.00001 0.00000 -0.00001 -0.00001 1.59774 D39 -0.03277 -0.00001 0.00000 -0.00001 -0.00001 -0.03278 D40 -2.58431 -0.00000 0.00000 -0.00001 -0.00001 -2.58431 D41 2.44106 0.00000 0.00000 0.00000 0.00000 2.44107 D42 -0.11048 0.00001 0.00000 0.00001 0.00001 -0.11047 D43 0.08262 -0.00001 0.00000 -0.00002 -0.00002 0.08260 D44 2.67937 -0.00001 0.00000 -0.00001 -0.00001 2.67936 D45 -2.39978 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19698 0.00000 0.00000 0.00001 0.00001 0.19699 D47 -2.87317 0.00000 0.00000 0.00000 0.00000 -2.87317 D48 0.28429 0.00000 0.00000 0.00001 0.00001 0.28430 D49 -0.25171 0.00000 0.00000 0.00000 0.00000 -0.25170 D50 2.90576 0.00000 0.00000 0.00000 0.00000 2.90576 D51 2.31252 0.00000 0.00000 0.00001 0.00001 2.31252 D52 -0.81320 0.00001 0.00000 0.00001 0.00001 -0.81319 D53 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D54 3.06283 -0.00001 0.00000 -0.00001 -0.00001 3.06282 D55 -2.55540 0.00000 0.00000 0.00001 0.00001 -2.55539 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16956 0.00000 0.00000 0.00000 0.00000 1.16957 D58 -2.06706 -0.00000 0.00000 -0.00000 -0.00000 -2.06706 D59 -0.23735 -0.00000 0.00000 -0.00000 -0.00000 -0.23735 D60 -2.57397 -0.00001 0.00000 -0.00002 -0.00002 -2.57398 D61 2.28066 -0.00000 0.00000 -0.00000 -0.00000 2.28066 D62 -0.05596 -0.00001 0.00000 -0.00001 -0.00001 -0.05597 D63 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D64 -0.20721 -0.00000 0.00000 -0.00000 -0.00000 -0.20721 D65 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D66 2.91835 -0.00000 0.00000 -0.00001 -0.00001 2.91834 D67 -2.85066 -0.00000 0.00000 -0.00000 -0.00000 -2.85066 D68 0.45752 0.00000 0.00000 0.00000 0.00000 0.45753 D69 0.48147 0.00000 0.00000 0.00000 0.00000 0.48148 D70 -2.49353 0.00001 0.00000 0.00001 0.00001 -2.49352 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71522 -0.00000 0.00000 -0.00001 -0.00001 2.71522 D73 2.79722 -0.00000 0.00000 -0.00001 -0.00001 2.79721 D74 -0.24650 -0.00000 0.00000 -0.00000 -0.00000 -0.24650 D75 -0.05573 0.00001 0.00000 0.00002 0.00002 -0.05571 D76 3.06936 0.00001 0.00000 0.00002 0.00002 3.06938 D77 1.28169 0.00001 0.00000 0.00001 0.00001 1.28170 D78 -1.87641 0.00001 0.00000 0.00001 0.00001 -1.87640 D79 -2.67339 0.00001 0.00000 0.00002 0.00002 -2.67337 D80 0.45170 0.00001 0.00000 0.00002 0.00002 0.45172 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13923 -0.00000 0.00000 -0.00001 -0.00001 3.13923 D83 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12285 D84 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D85 -2.95998 0.00001 0.00000 0.00001 0.00001 -2.95997 D86 0.18227 0.00001 0.00000 0.00001 0.00001 0.18228 D87 0.19174 0.00001 0.00000 0.00002 0.00002 0.19175 D88 -2.94920 0.00001 0.00000 0.00001 0.00001 -2.94919 D89 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D90 0.02124 -0.00000 0.00000 -0.00000 -0.00000 0.02124 D91 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D92 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12100 D93 3.13412 0.00000 0.00000 0.00000 0.00000 3.13413 D94 -0.00607 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13615 -0.00000 0.00000 -0.00000 -0.00000 3.13615 D97 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12528 -0.00000 0.00000 -0.00000 -0.00000 3.12528 D100 -0.01045 0.00000 0.00000 0.00000 0.00000 -0.01044 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D103 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D104 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D111 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D112 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044193 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-3.233388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723287 5.243100 7.313376 2 9 0 -1.080054 8.008527 3.877026 3 9 0 3.941063 9.710068 4.072425 4 8 0 3.115636 5.632856 4.852118 5 1 0 3.285131 5.417852 3.913188 6 7 0 5.204062 7.490439 0.929673 7 7 0 4.351751 6.050107 2.436507 8 7 0 4.957184 7.086625 3.064257 9 7 0 2.066301 7.505533 8.474891 10 7 0 -0.529852 9.405550 15.367352 11 6 0 4.523719 6.341320 1.159625 12 6 0 5.454398 7.932547 2.151485 13 6 0 4.960975 7.156019 4.515504 14 6 0 3.562931 6.917041 5.056062 15 6 0 2.448355 8.029855 4.954658 16 6 0 1.092420 7.556117 4.614485 17 6 0 0.152929 8.429788 4.203732 18 6 0 0.392785 9.848791 4.342628 19 6 0 1.681850 10.262962 4.326425 20 6 0 2.690370 9.393740 4.471696 21 6 0 3.117248 7.539217 6.307438 22 6 0 2.336132 6.872968 7.369710 23 6 0 1.063914 5.467158 8.879649 24 6 0 1.344594 6.721343 9.346935 25 6 0 0.942675 7.282518 10.651515 26 6 0 0.400798 6.472620 11.657681 27 6 0 0.017588 7.014628 12.873727 28 6 0 0.178524 8.386378 13.102284 29 6 0 0.725239 9.205414 12.108162 30 6 0 1.102852 8.651994 10.894881 31 6 0 -0.214885 8.952517 14.360700 32 1 0 4.145557 5.701484 0.375702 33 1 0 5.978234 8.838467 2.416675 34 1 0 0.857325 6.504477 4.712495 35 1 0 -0.448804 10.485953 4.609643 36 1 0 3.761197 8.313226 6.712087 37 1 0 0.505798 4.675095 9.356882 38 1 0 0.283915 5.406034 11.501803 39 1 0 -0.399780 6.380284 13.647211 40 1 0 0.850508 10.267186 12.287286 41 1 0 1.526386 9.280103 10.120524 42 1 0 5.360400 8.122014 4.810079 43 1 0 5.604345 6.366083 4.910821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226357 0.000000 3 F 5.947781 5.305190 0.000000 4 O 2.854529 4.919190 4.232365 0.000000 5 H 3.745820 5.076194 4.344965 0.978031 0.000000 6 N 7.610387 6.960274 4.049543 4.816400 4.108440 7 N 5.598565 5.951051 4.029914 2.745406 1.928215 8 N 5.649042 6.161066 2.988537 2.949778 2.510229 9 N 2.566200 5.594008 5.268436 4.210999 5.162664 10 N 9.341796 11.588010 12.151428 11.751296 12.714311 11 C 6.849609 6.447179 4.491364 4.014862 3.157373 12 C 6.913713 6.758871 3.023205 4.248742 3.759390 13 C 4.687213 6.134204 2.785625 2.416322 2.488466 14 C 3.358844 4.913123 2.985218 1.375064 1.905493 15 C 3.722268 3.689366 2.414463 2.490258 2.933839 16 C 3.609994 2.338410 3.612216 2.801572 3.141970 17 C 4.721324 1.343296 4.000790 4.125636 4.355097 18 C 5.639856 2.402625 3.561255 5.044562 5.308795 19 C 5.841456 3.593403 2.339712 4.875446 5.120192 20 C 5.122325 4.060609 1.350449 3.803922 4.058739 21 C 2.868308 4.872832 3.222817 2.398368 3.203249 22 C 1.742189 5.015841 4.636489 2.912692 3.868528 23 C 1.714114 6.006779 7.027779 4.523055 5.440769 24 C 2.542435 6.120104 6.595043 4.952250 5.915267 25 C 3.988955 7.107196 7.626780 6.409068 7.373543 26 C 4.704645 8.067870 8.975002 7.375041 8.331211 27 C 6.079903 9.117745 10.006097 8.709386 9.670459 28 C 6.765941 9.318379 9.871536 9.180074 10.144094 29 C 6.299683 8.511359 8.670022 8.433703 9.383830 30 C 4.983239 7.377630 7.464641 7.048509 7.997877 31 C 8.196405 10.561584 11.121798 10.607811 11.571278 32 H 7.362664 6.699905 5.456769 4.593881 3.651656 33 H 7.416800 7.255401 2.766091 4.939817 4.603582 34 H 3.017539 2.591064 4.493879 2.424704 2.777389 35 H 6.286148 2.659482 4.490160 6.026324 6.333480 36 H 3.733671 5.618552 2.991878 3.325751 4.055079 37 H 2.445573 6.607232 8.067062 5.293530 6.157124 38 H 4.431847 8.171329 9.332476 7.231072 8.160546 39 H 6.776287 9.928266 11.027553 9.501077 10.452561 40 H 7.123410 8.919702 8.794650 9.049284 9.978424 41 H 4.921000 6.884163 6.526488 6.601835 7.519387 42 H 5.270980 6.508680 2.254012 3.352110 3.524719 43 H 4.700635 6.960427 3.827747 2.595138 2.696881 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186427 1.354618 0.000000 9 N 8.171664 6.618431 6.148792 0.000000 10 N 15.652220 14.223073 13.669349 7.606319 0.000000 11 C 1.355073 1.320910 2.090693 7.804320 15.387904 12 C 1.323235 2.200147 1.340134 7.186585 14.582185 13 C 3.609586 2.432370 1.452910 4.917117 12.368192 14 C 4.477631 2.869823 2.437209 3.778176 11.369531 15 C 4.907687 3.726044 3.279865 3.579514 10.917254 16 C 5.521572 4.199392 4.190469 3.981676 11.030698 17 C 6.092273 5.139657 5.116967 4.770539 11.226964 18 C 6.352832 5.808331 5.486121 5.036578 11.072139 19 C 5.624125 5.333695 4.733919 4.996097 11.292867 20 C 4.742059 4.252301 3.527337 4.469940 11.361571 21 C 5.768667 4.327303 3.756118 2.409041 9.943167 22 C 7.076748 5.392246 5.045045 1.301681 8.865106 23 C 9.188939 7.256982 7.183244 2.307289 7.755083 24 C 9.291787 7.566212 7.256464 1.377053 6.853024 25 C 10.616820 8.979254 8.586101 2.459667 5.377240 26 C 11.798197 10.040846 9.746003 3.737774 4.819736 27 C 13.030208 11.342435 10.983190 4.877290 3.497766 28 C 13.199667 11.689003 11.193165 5.074678 2.582835 29 C 12.163865 10.800392 10.207391 4.229503 3.498232 30 C 10.838565 9.427049 8.867069 2.845866 4.820432 31 C 14.556618 13.094446 12.563497 6.476134 1.147951 32 H 2.151205 2.100231 3.131403 8.554225 16.134718 33 H 2.151207 3.228125 2.128581 7.333616 14.505061 34 H 5.846024 4.194948 4.456953 4.076685 11.129530 35 H 7.380392 6.888002 6.570263 5.490792 10.812129 36 H 6.016240 4.873505 4.030086 2.575368 9.722134 37 H 10.050756 8.035770 8.076350 3.350292 7.718518 38 H 11.845781 9.956993 9.790608 4.092309 5.621460 39 H 13.941709 12.180556 11.882545 5.839574 3.482534 40 H 12.476342 11.272990 10.585131 4.862019 3.483477 41 H 10.059817 8.801118 8.146939 2.479660 5.636759 42 H 3.934575 3.308174 2.069422 4.966083 12.157242 43 H 4.156193 2.791247 2.085137 5.149631 12.498231 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480927 2.536740 0.000000 14 C 4.054231 3.611851 1.517841 0.000000 15 C 4.643335 4.111392 2.696238 1.578263 0.000000 16 C 5.018526 5.023438 3.890449 2.589755 1.476044 17 C 5.721197 5.706535 4.983673 3.826615 2.448024 18 C 6.284781 5.838924 5.305588 4.376525 2.812202 19 C 5.786546 4.938959 4.521228 3.907175 2.443148 20 C 4.862947 3.893368 3.188254 2.690146 1.466972 21 C 5.469286 4.784237 2.599461 1.466859 1.586870 22 C 6.605554 6.170588 3.887982 2.619149 2.680197 23 C 8.504891 8.403730 6.089753 4.792396 4.887703 24 C 8.791092 8.374485 6.050609 4.834346 4.714084 25 C 10.188509 9.645139 7.335759 6.189379 5.939677 26 C 11.279401 10.864530 8.501349 7.333346 7.179692 27 C 12.568959 12.056863 9.711691 8.584570 8.345715 28 C 12.872066 12.163915 9.905474 8.851828 8.465404 29 C 11.937418 11.095970 8.932521 7.938593 7.451422 30 C 10.574344 9.792881 7.603913 6.569159 6.122392 31 C 14.266783 13.499853 11.266978 10.246528 9.819255 32 H 1.080246 3.137533 4.463019 4.870606 5.410050 33 H 3.151434 1.079546 2.875854 4.061026 4.422132 34 H 5.108028 5.452636 4.159718 2.758361 2.217385 35 H 7.335298 6.885508 6.353191 5.387990 3.813789 36 H 5.941354 4.879645 2.757457 2.175100 2.211879 37 H 9.279817 9.328311 7.031538 5.733187 5.865792 38 H 11.216565 10.979326 8.587532 7.388008 7.377963 39 H 13.423195 12.993561 10.617322 9.476234 9.294807 40 H 12.358387 11.374568 9.326086 8.418509 7.831104 41 H 9.895360 8.986143 6.908283 5.948138 5.394378 42 H 4.146893 2.666994 1.086030 2.177926 2.917088 43 H 3.903823 3.176512 1.092794 2.119439 3.567959 16 17 18 19 20 16 C 0.000000 17 C 1.347094 0.000000 18 C 2.412415 1.445818 0.000000 19 C 2.785213 2.390225 1.354064 0.000000 20 C 2.439404 2.727567 2.345769 1.339315 0.000000 21 C 2.639375 3.742444 4.076434 3.661088 2.644132 22 C 3.099157 4.148914 4.668548 4.602361 3.857235 23 C 4.749335 5.609926 6.343002 6.641794 6.123190 24 C 4.812123 5.548999 5.977455 6.153237 5.720208 25 C 6.045082 6.596502 6.833023 7.031087 6.760316 26 C 7.159533 7.710597 8.056587 8.351952 8.087859 27 C 8.346469 8.785773 8.997383 9.293966 9.132254 28 C 8.577137 8.898695 8.883476 9.099300 9.044955 29 C 7.681810 7.962987 7.799230 7.911317 7.887511 30 C 6.375298 6.761894 6.698398 6.787862 6.657906 31 C 9.932154 10.177059 10.076425 10.295705 10.316375 32 H 5.543338 6.167539 6.857110 6.518063 5.703288 33 H 5.508718 6.106944 5.993938 4.912764 3.916821 34 H 1.082045 2.112306 3.396620 3.867182 3.430143 35 H 3.310488 2.180518 1.088827 2.160931 3.326616 36 H 3.477861 4.396025 4.395281 3.717060 2.708050 37 H 5.579851 6.385702 7.205737 7.610049 7.134635 38 H 7.260282 7.900766 8.426371 8.776675 8.432985 39 H 9.230351 9.679114 9.961625 10.309482 10.140021 40 H 8.141271 8.319044 7.968824 8.004152 8.076599 41 H 5.785924 6.133339 5.915450 5.878925 5.768625 42 H 4.309774 5.251680 5.279913 4.283610 2.976718 43 H 4.675625 5.871694 6.293843 5.559960 4.225019 21 22 23 24 25 21 C 0.000000 22 C 1.477312 0.000000 23 C 3.889200 2.423790 0.000000 24 C 3.612445 2.217106 1.367523 0.000000 25 C 4.864737 3.588830 2.539635 1.475936 0.000000 26 C 6.094409 4.721492 3.027893 2.508418 1.400691 27 C 7.280057 5.974103 4.409322 3.779579 2.421936 28 C 7.451424 6.309365 5.209262 4.270212 2.794406 29 C 6.492020 5.521613 4.951016 3.765446 2.422112 30 C 5.132319 4.136755 3.769066 2.486360 1.400124 31 C 8.829244 7.726975 6.620043 5.705081 4.229289 32 H 6.294456 7.318643 9.048124 9.453493 10.878900 33 H 5.001133 6.454506 8.791263 8.601240 9.777036 34 H 2.953266 3.063241 4.299288 4.665029 5.990375 35 H 4.927726 5.331744 6.760885 6.311141 6.978712 36 H 1.085128 2.130169 4.480376 3.913628 4.952325 37 H 4.931731 3.482761 1.080097 2.211518 2.943738 38 H 6.289648 4.841248 2.736390 2.738345 2.162902 39 H 8.221002 6.865491 5.070093 4.653121 3.404468 40 H 6.952590 6.157138 5.890484 4.632794 3.404773 41 H 4.483431 3.743923 4.036360 2.679317 2.147793 42 H 2.759251 4.154277 6.486097 6.218652 7.371799 43 H 3.084223 4.121199 6.097145 6.160422 7.451617 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399942 0.000000 29 C 2.788613 2.426191 1.399284 0.000000 30 C 2.413383 2.788296 2.407813 1.385972 0.000000 31 C 3.719579 2.453680 1.434884 2.453919 3.720033 32 H 11.912217 13.227437 13.598232 12.713250 11.340930 33 H 11.049942 12.173973 12.166482 11.029666 9.781825 34 H 6.960246 8.220165 8.625015 7.874541 6.549351 35 H 8.154967 8.975672 8.770787 7.697139 6.728689 36 H 6.256118 7.325760 7.326358 6.255451 4.967627 37 H 2.921608 4.252054 5.282876 5.304856 4.305536 38 H 1.084234 2.130887 3.384538 3.872690 3.402244 39 H 2.146551 1.083913 2.157729 3.408182 3.872195 40 H 3.872644 3.408343 2.157133 1.084037 2.147397 41 H 3.392899 3.871559 3.392104 2.144323 1.083296 42 H 8.614395 9.736239 9.781738 8.713236 7.445294 43 H 8.521054 9.748863 10.031012 9.147087 7.829291 31 32 33 34 35 31 C 0.000000 32 H 15.005427 0.000000 33 H 13.454645 4.167126 0.000000 34 H 10.011512 5.501368 6.077994 0.000000 35 H 9.873664 7.869279 6.987856 4.191503 0.000000 36 H 8.644027 6.864307 4.862273 3.962627 5.183157 37 H 6.622229 9.744892 9.769734 5.004052 7.563967 38 H 4.582535 11.780904 11.258171 6.901455 8.593272 39 H 2.675749 14.044707 13.147116 9.023573 9.926557 40 H 2.676278 13.175311 11.214445 8.457865 7.789882 41 H 4.595479 10.706452 8.908607 6.115432 5.977061 42 H 11.089991 5.196009 2.573599 4.785775 6.274969 43 H 11.395319 4.810099 3.531748 4.753177 7.328346 36 37 38 39 40 36 H 0.000000 37 H 5.552348 0.000000 38 H 6.594288 2.276882 0.000000 39 H 8.315404 4.704749 2.453441 0.000000 40 H 6.585811 6.322782 4.956693 4.303559 0.000000 41 H 4.188875 4.778164 4.296519 4.955460 2.475076 42 H 2.492317 7.491450 8.827594 10.691501 8.991636 43 H 3.230034 6.972954 8.524653 10.600671 9.603635 41 42 43 41 H 0.000000 42 H 6.651440 0.000000 43 H 7.229265 1.775655 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258072 0.0643670 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2592123038 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2250596309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000086 0.000185 -0.000795 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1977. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2460 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1977. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2845 1260. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464420 A.U. after 11 cycles NFock= 11 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 0.000023179 -0.000001033 -0.000017413 2 9 -0.000003689 -0.000002513 -0.000000668 3 9 0.000000494 0.000000343 -0.000002665 4 8 0.000017539 -0.000008758 0.000010230 5 1 -0.000001623 0.000003482 0.000001003 6 7 0.000002090 0.000000529 -0.000001252 7 7 -0.000016779 0.000013379 -0.000001518 8 7 0.000022492 -0.000013383 -0.000001508 9 7 -0.000009185 -0.000005277 -0.000003855 10 7 -0.008283708 0.011918587 0.026492234 11 6 0.000003902 -0.000000090 -0.000000168 12 6 0.000000599 0.000000576 0.000001072 13 6 0.000005359 -0.000004936 0.000026168 14 6 -0.000043275 0.000021531 -0.000061695 15 6 0.000006077 0.000024189 0.000025340 16 6 0.000007010 -0.000008664 -0.000011554 17 6 0.000006409 0.000000056 -0.000007343 18 6 -0.000005014 -0.000000546 -0.000008208 19 6 -0.000002661 0.000002095 0.000001506 20 6 -0.000007372 -0.000002129 0.000005240 21 6 0.000012719 -0.000025629 0.000019814 22 6 -0.000006774 -0.000009254 -0.000023424 23 6 -0.000001021 0.000018138 0.000004201 24 6 -0.000000533 -0.000024459 -0.000005492 25 6 -0.000021408 0.000030677 0.000065456 26 6 0.000064491 -0.000001871 -0.000108964 27 6 0.000031715 0.000322727 0.000045841 28 6 0.000208794 -0.000293366 -0.000652796 29 6 -0.000124215 -0.000201609 0.000234679 30 6 -0.000004263 -0.000084860 -0.000089398 31 6 0.008102712 -0.011666032 -0.025926660 32 1 -0.000000431 0.000002381 -0.000000324 33 1 -0.000004107 0.000004370 -0.000000083 34 1 -0.000002091 0.000001195 0.000011361 35 1 -0.000000993 -0.000002254 0.000006017 36 1 0.000020387 -0.000012293 -0.000006735 37 1 0.000000227 0.000003200 -0.000000498 38 1 0.000004851 -0.000010434 -0.000015252 39 1 -0.000001479 -0.000005250 0.000010115 40 1 -0.000001874 0.000008765 0.000004815 41 1 0.000005731 -0.000007383 -0.000010212 42 1 -0.000010287 0.000008851 -0.000008002 43 1 0.000006004 0.000006951 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.026492234 RMS 0.003722215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208190 RMS 0.001967037 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 -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329711 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59849 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74560 0.00000 0.00000 0.00001 0.00001 2.74561 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98249 -0.00001 0.00000 -0.00001 -0.00001 2.98247 R22 2.77196 0.00000 0.00000 0.00001 0.00001 2.77197 R23 2.78932 -0.00000 0.00000 -0.00000 -0.00000 2.78932 R24 2.77218 -0.00000 0.00000 -0.00000 -0.00000 2.77217 R25 2.99875 0.00001 0.00000 0.00001 0.00001 2.99876 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73220 -0.00000 0.00000 -0.00000 -0.00000 2.73220 R29 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R30 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53094 0.00000 0.00000 0.00000 0.00000 2.53094 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86640 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A7 2.27734 -0.00000 0.00000 -0.00000 -0.00000 2.27734 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00000 0.00000 0.00001 0.00001 1.92390 A16 1.89059 -0.00000 0.00000 -0.00001 -0.00001 1.89058 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87510 -0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90531 0.00000 0.00000 0.00000 0.00000 1.90532 A21 1.97560 -0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00340 0.00001 0.00000 0.00001 0.00001 2.00341 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11364 0.00000 0.00000 0.00000 0.00000 2.11364 A25 2.11401 -0.00001 0.00000 -0.00001 -0.00001 2.11400 A26 2.02333 0.00000 0.00000 0.00000 0.00000 2.02333 A27 2.16541 -0.00000 0.00000 -0.00000 -0.00000 2.16540 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11420 -0.00000 0.00000 -0.00000 -0.00000 2.11420 A41 2.05772 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A43 2.11166 0.00000 0.00000 0.00000 0.00000 2.11166 A44 2.19295 0.00001 0.00000 0.00002 0.00002 2.19297 A45 2.02680 -0.00001 0.00000 -0.00002 -0.00002 2.02678 A46 2.12887 0.00000 0.00000 0.00000 0.00000 2.12887 A47 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A48 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19525 0.00001 0.00000 0.00002 0.00002 2.19527 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10209 -0.00001 0.00000 -0.00001 -0.00001 2.10208 A54 2.24930 -0.00001 0.00000 -0.00002 -0.00002 2.24928 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07826 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07285 0.00002 0.00000 0.00003 0.00003 2.07288 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09240 0.00003 0.00000 0.00005 0.00005 2.09245 A69 2.09354 0.00003 0.00000 0.00005 0.00005 2.09358 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A77 3.14130 0.00001 0.00000 0.00002 0.00002 3.14132 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.13253 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D3 -0.00756 0.00000 0.00000 0.00000 0.00000 -0.00756 D4 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D5 -0.84801 -0.00001 0.00000 -0.00001 -0.00001 -0.84803 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67875 D7 2.90061 0.00000 0.00000 0.00001 0.00001 2.90062 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13461 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D11 -3.13300 0.00000 0.00000 0.00000 0.00000 -3.13299 D12 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D13 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11762 D14 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00405 -0.00000 0.00000 -0.00001 -0.00001 -0.00405 D17 3.13595 -0.00000 0.00000 -0.00001 -0.00001 3.13594 D18 -3.11935 0.00000 0.00000 0.00000 0.00000 -3.11934 D19 0.02065 0.00000 0.00000 0.00000 0.00000 0.02065 D20 -0.84323 0.00001 0.00000 0.00001 0.00001 -0.84321 D21 -2.99775 0.00001 0.00000 0.00002 0.00002 -2.99773 D22 1.21255 0.00001 0.00000 0.00002 0.00002 1.21256 D23 2.26973 0.00000 0.00000 0.00000 0.00000 2.26973 D24 0.11521 0.00000 0.00000 0.00001 0.00001 0.11521 D25 -1.95769 0.00000 0.00000 0.00001 0.00001 -1.95768 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13056 D28 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17843 0.00001 0.00000 0.00001 0.00001 1.17844 D31 -1.30508 -0.00000 0.00000 -0.00001 -0.00001 -1.30509 D32 -2.61111 -0.00001 0.00000 -0.00001 -0.00001 -2.61112 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 0.80672 -0.00001 0.00000 -0.00001 -0.00001 0.80671 D35 -0.49931 -0.00001 0.00000 -0.00001 -0.00001 -0.49932 D36 -0.89591 0.00001 0.00000 0.00001 0.00001 -0.89590 D37 2.90377 -0.00000 0.00000 -0.00001 -0.00001 2.90376 D38 1.59774 -0.00001 0.00000 -0.00001 -0.00001 1.59773 D39 -0.03278 -0.00000 0.00000 -0.00000 -0.00000 -0.03278 D40 -2.58431 0.00000 0.00000 0.00000 0.00000 -2.58431 D41 2.44107 0.00000 0.00000 0.00001 0.00001 2.44108 D42 -0.11047 0.00001 0.00000 0.00001 0.00001 -0.11045 D43 0.08260 -0.00001 0.00000 -0.00002 -0.00002 0.08258 D44 2.67936 -0.00001 0.00000 -0.00001 -0.00001 2.67934 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19699 0.00000 0.00000 0.00001 0.00001 0.19699 D47 -2.87317 0.00001 0.00000 0.00001 0.00001 -2.87316 D48 0.28430 0.00001 0.00000 0.00001 0.00001 0.28431 D49 -0.25170 0.00000 0.00000 0.00000 0.00000 -0.25170 D50 2.90576 0.00000 0.00000 0.00001 0.00001 2.90577 D51 2.31252 0.00000 0.00000 0.00000 0.00000 2.31253 D52 -0.81319 0.00001 0.00000 0.00001 0.00001 -0.81319 D53 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D54 3.06282 -0.00000 0.00000 -0.00000 -0.00000 3.06282 D55 -2.55539 0.00000 0.00000 0.00000 0.00000 -2.55539 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49116 D57 1.16957 0.00000 0.00000 0.00000 0.00000 1.16957 D58 -2.06706 -0.00000 0.00000 -0.00000 -0.00000 -2.06706 D59 -0.23735 -0.00001 0.00000 -0.00001 -0.00001 -0.23737 D60 -2.57398 -0.00001 0.00000 -0.00002 -0.00002 -2.57400 D61 2.28066 -0.00001 0.00000 -0.00001 -0.00001 2.28065 D62 -0.05597 -0.00001 0.00000 -0.00001 -0.00001 -0.05599 D63 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D64 -0.20721 -0.00000 0.00000 -0.00000 -0.00000 -0.20721 D65 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D66 2.91834 -0.00000 0.00000 -0.00001 -0.00001 2.91833 D67 -2.85066 -0.00000 0.00000 -0.00000 -0.00000 -2.85066 D68 0.45753 0.00000 0.00000 0.00000 0.00000 0.45753 D69 0.48148 0.00000 0.00000 0.00000 0.00000 0.48148 D70 -2.49352 0.00000 0.00000 0.00001 0.00001 -2.49351 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71522 -0.00000 0.00000 -0.00001 -0.00001 2.71521 D73 2.79721 -0.00000 0.00000 -0.00001 -0.00001 2.79721 D74 -0.24650 -0.00000 0.00000 -0.00000 -0.00000 -0.24651 D75 -0.05571 0.00001 0.00000 0.00002 0.00002 -0.05569 D76 3.06938 0.00001 0.00000 0.00002 0.00002 3.06939 D77 1.28170 0.00001 0.00000 0.00002 0.00002 1.28172 D78 -1.87640 0.00001 0.00000 0.00002 0.00002 -1.87638 D79 -2.67337 0.00001 0.00000 0.00002 0.00002 -2.67335 D80 0.45172 0.00001 0.00000 0.00002 0.00002 0.45174 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D83 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D84 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D85 -2.95997 0.00001 0.00000 0.00002 0.00002 -2.95994 D86 0.18228 0.00001 0.00000 0.00002 0.00002 0.18230 D87 0.19175 0.00001 0.00000 0.00002 0.00002 0.19177 D88 -2.94919 0.00001 0.00000 0.00002 0.00002 -2.94917 D89 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D90 0.02124 -0.00000 0.00000 -0.00000 -0.00000 0.02124 D91 0.00868 0.00000 0.00000 0.00000 0.00000 0.00869 D92 -3.12100 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D93 3.13413 0.00000 0.00000 0.00000 0.00000 3.13413 D94 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13615 -0.00000 0.00000 -0.00000 -0.00000 3.13615 D97 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12528 -0.00000 0.00000 -0.00000 -0.00000 3.12528 D100 -0.01044 0.00000 0.00000 0.00000 0.00000 -0.01044 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13997 D103 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D104 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D111 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D112 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044187 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.915574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723463 5.242771 7.312642 2 9 0 -1.079865 8.008433 3.876412 3 9 0 3.941254 9.709959 4.071969 4 8 0 3.115835 5.632694 4.851347 5 1 0 3.285335 5.417769 3.912402 6 7 0 5.204323 7.490619 0.929066 7 7 0 4.351974 6.050163 2.435759 8 7 0 4.957401 7.086622 3.063612 9 7 0 2.066465 7.505134 8.474287 10 7 0 -0.537127 9.415474 15.390734 11 6 0 4.523972 6.341482 1.158905 12 6 0 5.454633 7.932622 2.150921 13 6 0 4.961163 7.155899 4.514867 14 6 0 3.563113 6.916871 5.055390 15 6 0 2.448539 8.029685 4.954071 16 6 0 1.092608 7.555972 4.613854 17 6 0 0.153118 8.429673 4.203156 18 6 0 0.392970 9.848665 4.342161 19 6 0 1.682036 10.262839 4.326000 20 6 0 2.690557 9.393604 4.471213 21 6 0 3.117428 7.538943 6.306820 22 6 0 2.336306 6.872624 7.369052 23 6 0 1.064087 5.466765 8.878951 24 6 0 1.344754 6.720918 9.346321 25 6 0 0.942823 7.282043 10.650976 26 6 0 0.400997 6.472185 11.657092 27 6 0 0.017783 7.014244 12.873233 28 6 0 0.178644 8.385784 13.101897 29 6 0 0.725261 9.204718 12.107920 30 6 0 1.102930 8.651423 10.894481 31 6 0 -0.214918 8.952066 14.360845 32 1 0 4.145822 5.701716 0.374920 33 1 0 5.978461 8.838520 2.416199 34 1 0 0.857513 6.504325 4.711789 35 1 0 -0.448621 10.485804 4.609224 36 1 0 3.761387 8.312918 6.711521 37 1 0 0.505971 4.674679 9.356141 38 1 0 0.284120 5.405592 11.501193 39 1 0 -0.399569 6.379855 13.646702 40 1 0 0.850503 10.266488 12.287123 41 1 0 1.526443 9.279627 10.120183 42 1 0 5.360576 8.121875 4.809521 43 1 0 5.604533 6.365935 4.910129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226395 0.000000 3 F 5.947799 5.305192 0.000000 4 O 2.854595 4.919201 4.232355 0.000000 5 H 3.745891 5.076201 4.344949 0.978029 0.000000 6 N 7.610470 6.960316 4.049526 4.816425 4.108469 7 N 5.598655 5.951066 4.029887 2.745429 1.928241 8 N 5.649106 6.161085 2.988518 2.949791 2.510243 9 N 2.566194 5.594029 5.268442 4.211045 5.162705 10 N 9.368954 11.612663 12.176085 11.778466 12.741467 11 C 6.849707 6.447213 4.491340 4.014891 3.157405 12 C 6.913775 6.758900 3.023189 4.248757 3.759408 13 C 4.687249 6.134204 2.785606 2.416320 2.488465 14 C 3.358885 4.913120 2.985205 1.375064 1.905489 15 C 3.722294 3.689369 2.414461 2.490261 2.933838 16 C 3.610032 2.338414 3.612213 2.801580 3.141974 17 C 4.721358 1.343299 4.000789 4.125643 4.355099 18 C 5.639878 2.402627 3.561258 5.044569 5.308795 19 C 5.841474 3.593407 2.339717 4.875450 5.120189 20 C 5.122343 4.060612 1.350451 3.803920 4.058731 21 C 2.868313 4.872841 3.222819 2.398372 3.203250 22 C 1.742177 5.015857 4.636494 2.912719 3.868552 23 C 1.714139 6.006830 7.027791 4.523140 5.440859 24 C 2.542477 6.120162 6.595071 4.952348 5.915364 25 C 3.989048 7.107294 7.626840 6.409215 7.373687 26 C 4.704744 8.067961 8.975003 7.375179 8.331352 27 C 6.080101 9.117896 10.006135 8.709608 9.670684 28 C 6.766126 9.318573 9.871690 9.180314 10.144331 29 C 6.299851 8.511598 8.670316 8.433982 9.384108 30 C 4.983326 7.377759 7.464801 7.048687 7.998052 31 C 8.197155 10.562287 11.122460 10.608614 11.572078 32 H 7.362774 6.699940 5.456743 4.593913 3.651690 33 H 7.416844 7.255429 2.766080 4.939827 4.603595 34 H 3.017585 2.591068 4.493875 2.424714 2.777399 35 H 6.286160 2.659483 4.490165 6.026330 6.333480 36 H 3.733669 5.618565 2.991873 3.325746 4.055068 37 H 2.445589 6.607286 8.067074 5.293615 6.157219 38 H 4.431950 8.171445 9.332500 7.231227 8.160710 39 H 6.776470 9.928426 11.027595 9.501295 10.452786 40 H 7.123570 8.919933 8.794954 9.049561 9.978699 41 H 4.921108 6.884290 6.526667 6.602039 7.519587 42 H 5.271000 6.508675 2.253990 3.352108 3.524718 43 H 4.700667 6.960427 3.827728 2.595132 2.696879 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186429 1.354617 0.000000 9 N 8.171702 6.618482 6.148826 0.000000 10 N 15.678303 14.249913 13.695669 7.633174 0.000000 11 C 1.355072 1.320911 2.090694 7.804372 15.414574 12 C 1.323236 2.200146 1.340134 7.186611 14.607966 13 C 3.609590 2.432376 1.452913 4.917137 12.394408 14 C 4.477646 2.869835 2.437219 3.778208 11.396242 15 C 4.907709 3.726053 3.279877 3.579532 10.943425 16 C 5.521606 4.199408 4.190485 3.981699 11.056895 17 C 6.092304 5.139665 5.116980 4.770558 11.252117 18 C 6.352851 5.808330 5.486128 5.036585 11.096113 19 C 5.624133 5.333688 4.733920 4.996099 11.316848 20 C 4.742065 4.252291 3.527335 4.469945 11.386587 21 C 5.768684 4.327319 3.756128 2.409061 9.969686 22 C 7.076783 5.392286 5.045072 1.301701 8.892136 23 C 9.189027 7.257085 7.183314 2.307263 7.781999 24 C 9.291872 7.566317 7.256541 1.377064 6.880192 25 C 10.616941 8.979400 8.586217 2.459740 5.404359 26 C 11.798292 10.040981 9.746089 3.737782 4.845938 27 C 13.030359 11.342642 10.983339 4.877377 3.523017 28 C 13.199871 11.689239 11.193369 5.074859 2.609860 29 C 12.164165 10.800693 10.207686 4.229741 3.523480 30 C 10.838745 9.427239 8.867247 2.846001 4.846633 31 C 14.557358 13.095236 12.564244 6.476873 1.174410 32 H 2.151204 2.100232 3.131404 8.554284 16.161581 33 H 2.151208 3.228123 2.128581 7.333625 14.530118 34 H 5.846070 4.194978 4.456977 4.076710 11.156149 35 H 7.380412 6.888003 6.570269 5.490789 10.834870 36 H 6.016230 4.873499 4.030073 2.575387 9.747902 37 H 10.050852 8.035881 8.076424 3.350266 7.744644 38 H 11.845911 9.957158 9.790719 4.092308 5.646427 39 H 13.941868 12.180768 11.882695 5.839646 3.503648 40 H 12.476645 11.273290 10.585429 4.862239 3.504589 41 H 10.060019 8.801331 8.147143 2.479803 5.661757 42 H 3.934569 3.308174 2.069420 4.966089 12.182708 43 H 4.156194 2.791258 2.085137 5.149652 12.524486 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480932 2.536740 0.000000 14 C 4.054247 3.611861 1.517841 0.000000 15 C 4.643353 4.111407 2.696234 1.578257 0.000000 16 C 5.018557 5.023461 3.890447 2.589749 1.476043 17 C 5.721221 5.706557 4.983669 3.826609 2.448024 18 C 6.284793 5.838937 5.305582 4.376519 2.812203 19 C 5.786547 4.938964 4.521219 3.907169 2.443149 20 C 4.862946 3.893371 3.188242 2.690135 1.466970 21 C 5.469306 4.784246 2.599457 1.466863 1.586874 22 C 6.605597 6.170611 3.887993 2.619169 2.680208 23 C 8.505000 8.403792 6.089795 4.792447 4.887734 24 C 8.791198 8.374551 6.050666 4.834418 4.714135 25 C 10.188655 9.645238 7.335857 6.189495 5.939770 26 C 11.279535 10.864593 8.501409 7.333429 7.179744 27 C 12.569161 12.056978 9.711815 8.584725 8.345826 28 C 12.872299 12.164098 9.905664 8.852039 8.465594 29 C 11.937723 11.096261 8.932803 7.938880 7.451707 30 C 10.574535 9.793050 7.604080 6.569334 6.122556 31 C 14.267565 13.500566 11.267710 10.247293 9.819988 32 H 1.080246 3.137533 4.463025 4.870622 5.410068 33 H 3.151433 1.079546 2.875851 4.061031 4.422144 34 H 5.108074 5.452668 4.159720 2.758356 2.217383 35 H 7.335311 6.885521 6.353183 5.387983 3.813788 36 H 5.941349 4.879628 2.757434 2.175093 2.211881 37 H 9.279937 9.328378 7.031580 5.733236 5.865821 38 H 11.216734 10.979420 8.587610 7.388107 7.378033 39 H 13.423405 12.993681 10.617443 9.476385 9.294917 40 H 12.358692 11.374864 9.326374 8.418797 7.831389 41 H 9.895573 8.986335 6.908479 5.948341 5.394564 42 H 4.146891 2.666986 1.086030 2.177926 2.917079 43 H 3.903830 3.176508 1.092794 2.119440 3.567953 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412416 1.445818 0.000000 19 C 2.785213 2.390226 1.354065 0.000000 20 C 2.439401 2.727565 2.345770 1.339317 0.000000 21 C 2.639379 3.742451 4.076442 3.661094 2.644134 22 C 3.099172 4.148928 4.668559 4.602368 3.857241 23 C 4.749384 5.609968 6.343020 6.641803 6.123204 24 C 4.812187 5.549052 5.977484 6.153258 5.720237 25 C 6.045189 6.596595 6.833084 7.031138 6.760380 26 C 7.159617 7.710665 8.056606 8.351947 8.087869 27 C 8.346620 8.785897 8.997438 9.293993 9.132306 28 C 8.577341 8.898885 8.883633 9.099444 9.045115 29 C 7.682079 7.963249 7.799494 7.911594 7.887798 30 C 6.375453 6.762037 6.698532 6.788002 6.658060 31 C 9.932901 10.177769 10.077075 10.296342 10.317052 32 H 5.543369 6.167563 6.857119 6.518061 5.703285 33 H 5.508737 6.106963 5.993950 4.912769 3.916825 34 H 1.082045 2.112307 3.396621 3.867182 3.430140 35 H 3.310487 2.180518 1.088827 2.160932 3.326618 36 H 3.477866 4.396035 4.395295 3.717069 2.708051 37 H 5.579900 6.385744 7.205754 7.610058 7.134647 38 H 7.260387 7.900858 8.426415 8.776696 8.433018 39 H 9.230504 9.679244 9.961689 10.309516 10.140077 40 H 8.141534 8.319300 7.969087 8.004433 8.076892 41 H 5.786092 6.133485 5.915581 5.879070 5.768796 42 H 4.309766 5.251670 5.279900 4.283594 2.976702 43 H 4.675621 5.871690 6.293837 5.559950 4.225007 21 22 23 24 25 21 C 0.000000 22 C 1.477318 0.000000 23 C 3.889214 2.423794 0.000000 24 C 3.612492 2.217156 1.367519 0.000000 25 C 4.864832 3.588933 2.539687 1.475986 0.000000 26 C 6.094454 4.721552 3.027974 2.508427 1.400612 27 C 7.280171 5.974246 4.409505 3.779683 2.421950 28 C 7.451621 6.309569 5.209410 4.270356 2.794499 29 C 6.492305 5.521865 4.951094 3.765563 2.422127 30 C 5.132489 4.136906 3.769074 2.486389 1.400047 31 C 8.829992 7.727741 6.620750 5.705791 4.229949 32 H 6.294477 7.318693 9.048250 9.453613 10.879061 33 H 5.001135 6.454518 8.791301 8.601283 9.777108 34 H 2.953265 3.063253 4.299353 4.665104 5.990497 35 H 4.927731 5.331748 6.760888 6.311153 6.978751 36 H 1.085128 2.130176 4.480376 3.913662 4.952405 37 H 4.931741 3.482759 1.080094 2.211503 2.943770 38 H 6.289700 4.841305 2.736465 2.738339 2.162827 39 H 8.221108 6.865619 5.070254 4.653200 3.404458 40 H 6.952875 6.157381 5.890552 4.632890 3.404764 41 H 4.483631 3.744096 4.036378 2.679340 2.147719 42 H 2.759244 4.154279 6.486115 6.218686 7.371869 43 H 3.084215 4.121206 6.097188 6.160481 7.451719 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788392 2.425780 1.399083 0.000000 30 C 2.413165 2.788075 2.407811 1.386075 0.000000 31 C 3.720140 2.454036 1.435450 2.454269 3.720589 32 H 11.912378 13.227670 13.598480 12.713558 11.341126 33 H 11.049966 12.174039 12.166634 11.029944 9.781977 34 H 6.960364 8.220360 8.625233 7.874792 6.549499 35 H 8.154964 8.975695 8.770920 7.697378 6.728798 36 H 6.256132 7.325833 7.326545 6.255757 4.967810 37 H 2.921715 4.252273 5.283003 5.304868 4.305501 38 H 1.084244 2.131006 3.384512 3.872477 3.402053 39 H 2.146621 1.083922 2.157520 3.407777 3.871982 40 H 3.872432 3.407938 2.156919 1.084046 2.147465 41 H 3.392705 3.871344 3.392070 2.144436 1.083301 42 H 8.614414 9.736310 9.781899 8.713513 7.445449 43 H 8.521125 9.749005 10.031207 9.147359 7.829454 31 32 33 34 35 31 C 0.000000 32 H 15.006229 0.000000 33 H 13.455311 4.167125 0.000000 34 H 10.012283 5.501418 6.078019 0.000000 35 H 9.874263 7.869291 6.987868 4.191501 0.000000 36 H 8.644748 6.864305 4.862249 3.962627 5.183170 37 H 6.622898 9.745032 9.769776 5.004117 7.563970 38 H 4.583026 11.781103 11.258225 6.901593 8.593294 39 H 2.675886 14.044952 13.147186 9.023769 9.926593 40 H 2.676406 13.175616 11.214731 8.458108 7.790120 41 H 4.595960 10.706668 8.908782 6.115593 5.977157 42 H 11.090677 5.196007 2.573588 4.785770 6.274955 43 H 11.396056 4.810109 3.531740 4.753176 7.328338 36 37 38 39 40 36 H 0.000000 37 H 5.552345 0.000000 38 H 6.594307 2.276993 0.000000 39 H 8.315469 4.704949 2.453534 0.000000 40 H 6.586123 6.322791 4.956489 4.303144 0.000000 41 H 4.189090 4.778145 4.296359 4.955254 2.475161 42 H 2.492289 7.491468 8.827631 10.691570 8.991921 43 H 3.230006 6.972998 8.524739 10.600808 9.603913 41 42 43 41 H 0.000000 42 H 6.651623 0.000000 43 H 7.229458 1.775658 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257254 0.0643101 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3876333449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3534909053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000089 -0.000177 0.000789 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2424 2007. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2324 1581. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452151 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003803 -0.000006857 0.000027400 2 9 0.000003440 -0.000000255 0.000001349 3 9 -0.000004390 -0.000001512 -0.000001780 4 8 0.000012550 -0.000007018 0.000018206 5 1 -0.000001498 0.000000914 -0.000002717 6 7 0.000002380 0.000001066 0.000000841 7 7 -0.000017746 0.000011458 0.000000542 8 7 0.000019356 -0.000012767 0.000000656 9 7 -0.000009350 0.000013541 -0.000004844 10 7 0.009139540 -0.013150234 -0.029212076 11 6 0.000002978 -0.000000590 0.000000371 12 6 0.000001815 0.000001912 -0.000000164 13 6 0.000008812 -0.000005045 0.000024504 14 6 -0.000043056 0.000019778 -0.000067833 15 6 0.000009662 0.000014364 0.000035851 16 6 0.000000696 -0.000009954 -0.000010495 17 6 0.000001723 -0.000005866 -0.000009889 18 6 -0.000002971 0.000005207 -0.000007407 19 6 -0.000002413 -0.000009164 0.000000836 20 6 -0.000003578 0.000014311 0.000003223 21 6 0.000011071 -0.000017524 0.000019847 22 6 -0.000011107 0.000029640 0.000021436 23 6 -0.000005179 -0.000018651 -0.000009328 24 6 0.000013673 0.000021140 0.000011353 25 6 0.000015860 -0.000033390 -0.000075617 26 6 -0.000035644 -0.000006921 0.000133809 27 6 -0.000051038 -0.000356396 -0.000056842 28 6 -0.000224279 0.000318483 0.000722977 29 6 0.000147255 0.000217431 -0.000254193 30 6 -0.000033324 0.000099050 0.000084406 31 6 -0.008947695 0.012866575 0.028586367 32 1 -0.000000347 0.000002298 -0.000000138 33 1 -0.000003865 0.000004246 -0.000000251 34 1 -0.000003206 0.000000951 0.000008846 35 1 -0.000000245 -0.000002990 0.000006703 36 1 0.000018600 -0.000013640 -0.000003509 37 1 -0.000001142 -0.000003503 -0.000001155 38 1 -0.000004015 0.000009087 0.000015621 39 1 0.000007509 0.000001606 -0.000009336 40 1 -0.000002332 -0.000011496 -0.000005404 41 1 -0.000000834 0.000005487 0.000014148 42 1 -0.000009738 0.000007966 -0.000007507 43 1 0.000005875 0.000007262 0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.029212076 RMS 0.004104827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313334 RMS 0.002169231 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 -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329754 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59849 0.00000 0.00000 0.00000 0.00000 2.59850 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74561 -0.00000 0.00000 -0.00000 -0.00000 2.74560 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98247 -0.00000 0.00000 -0.00001 -0.00001 2.98247 R22 2.77197 -0.00000 0.00000 -0.00000 -0.00000 2.77197 R23 2.78932 0.00000 0.00000 0.00001 0.00001 2.78932 R24 2.77217 0.00000 0.00000 0.00001 0.00001 2.77218 R25 2.99876 -0.00000 0.00000 -0.00001 -0.00001 2.99875 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73220 0.00000 0.00000 0.00000 0.00000 2.73220 R29 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53094 -0.00000 0.00000 -0.00001 -0.00001 2.53094 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A7 2.27734 0.00000 0.00000 0.00000 0.00000 2.27734 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89058 0.00000 0.00000 0.00000 0.00000 1.89059 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96298 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A21 1.97559 -0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00341 0.00000 0.00000 0.00000 0.00000 2.00342 A23 2.00845 -0.00000 0.00000 -0.00001 -0.00001 2.00845 A24 2.11364 0.00001 0.00000 0.00001 0.00001 2.11365 A25 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A26 2.02333 -0.00001 0.00000 -0.00001 -0.00001 2.02332 A27 2.16540 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09275 0.00000 0.00000 0.00000 0.00000 2.09276 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11420 0.00000 0.00000 0.00001 0.00001 2.11421 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A43 2.11166 -0.00000 0.00000 -0.00000 -0.00000 2.11166 A44 2.19297 -0.00001 0.00000 -0.00001 -0.00001 2.19296 A45 2.02678 -0.00000 0.00000 -0.00000 -0.00000 2.02678 A46 2.12887 -0.00001 0.00000 -0.00001 -0.00001 2.12886 A47 1.92569 0.00000 0.00000 0.00001 0.00001 1.92570 A48 1.94692 0.00001 0.00000 0.00001 0.00001 1.94693 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19527 -0.00001 0.00000 -0.00002 -0.00002 2.19525 A51 2.09549 0.00000 0.00000 0.00001 0.00001 2.09550 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10208 0.00001 0.00000 0.00001 0.00001 2.10209 A54 2.24928 0.00001 0.00000 0.00002 0.00002 2.24930 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07826 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07288 -0.00002 0.00000 -0.00003 -0.00003 2.07285 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09245 -0.00003 0.00000 -0.00005 -0.00005 2.09240 A69 2.09358 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14165 -0.00001 0.00000 -0.00001 -0.00001 3.14164 A77 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D3 -0.00756 0.00000 0.00000 0.00000 0.00000 -0.00756 D4 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D5 -0.84803 -0.00001 0.00000 -0.00001 -0.00001 -0.84804 D6 1.67875 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90062 0.00000 0.00000 0.00000 0.00000 2.90062 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00692 0.00000 0.00000 0.00000 0.00000 0.00693 D11 -3.13299 0.00000 0.00000 0.00000 0.00000 -3.13299 D12 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00086 D13 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11762 D14 0.00556 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00405 -0.00000 0.00000 -0.00001 -0.00001 -0.00406 D17 3.13594 -0.00000 0.00000 -0.00001 -0.00001 3.13593 D18 -3.11934 0.00000 0.00000 0.00000 0.00000 -3.11934 D19 0.02065 0.00000 0.00000 0.00000 0.00000 0.02065 D20 -0.84321 0.00001 0.00000 0.00001 0.00001 -0.84320 D21 -2.99773 0.00001 0.00000 0.00002 0.00002 -2.99771 D22 1.21256 0.00001 0.00000 0.00001 0.00001 1.21257 D23 2.26973 0.00000 0.00000 0.00000 0.00000 2.26974 D24 0.11521 0.00000 0.00000 0.00001 0.00001 0.11522 D25 -1.95768 0.00000 0.00000 0.00000 0.00000 -1.95768 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00364 D27 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D28 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17844 0.00000 0.00000 0.00001 0.00001 1.17844 D31 -1.30509 -0.00001 0.00000 -0.00001 -0.00001 -1.30510 D32 -2.61112 -0.00001 0.00000 -0.00001 -0.00001 -2.61113 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 0.80671 -0.00001 0.00000 -0.00001 -0.00001 0.80670 D35 -0.49932 -0.00001 0.00000 -0.00001 -0.00001 -0.49934 D36 -0.89590 0.00001 0.00000 0.00001 0.00001 -0.89589 D37 2.90376 -0.00000 0.00000 -0.00001 -0.00001 2.90375 D38 1.59773 -0.00001 0.00000 -0.00001 -0.00001 1.59772 D39 -0.03278 -0.00001 0.00000 -0.00001 -0.00001 -0.03279 D40 -2.58431 -0.00000 0.00000 -0.00001 -0.00001 -2.58432 D41 2.44108 0.00000 0.00000 0.00000 0.00000 2.44108 D42 -0.11045 0.00001 0.00000 0.00001 0.00001 -0.11044 D43 0.08258 -0.00001 0.00000 -0.00002 -0.00002 0.08256 D44 2.67934 -0.00001 0.00000 -0.00001 -0.00001 2.67933 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19699 0.00000 0.00000 0.00001 0.00001 0.19700 D47 -2.87316 0.00000 0.00000 0.00000 0.00000 -2.87315 D48 0.28431 0.00000 0.00000 0.00001 0.00001 0.28432 D49 -0.25170 0.00000 0.00000 0.00000 0.00000 -0.25170 D50 2.90577 0.00000 0.00000 0.00000 0.00000 2.90577 D51 2.31253 0.00000 0.00000 0.00001 0.00001 2.31254 D52 -0.81319 0.00001 0.00000 0.00001 0.00001 -0.81318 D53 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01626 D54 3.06282 -0.00001 0.00000 -0.00001 -0.00001 3.06281 D55 -2.55539 0.00000 0.00000 0.00000 0.00000 -2.55538 D56 0.49116 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16957 0.00000 0.00000 0.00000 0.00000 1.16957 D58 -2.06706 -0.00000 0.00000 -0.00000 -0.00000 -2.06707 D59 -0.23737 -0.00000 0.00000 -0.00000 -0.00000 -0.23737 D60 -2.57400 -0.00001 0.00000 -0.00001 -0.00001 -2.57402 D61 2.28065 -0.00000 0.00000 -0.00000 -0.00000 2.28065 D62 -0.05599 -0.00001 0.00000 -0.00001 -0.00001 -0.05600 D63 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D64 -0.20721 -0.00000 0.00000 -0.00000 -0.00000 -0.20722 D65 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02918 D66 2.91833 -0.00000 0.00000 -0.00001 -0.00001 2.91833 D67 -2.85066 -0.00000 0.00000 -0.00000 -0.00000 -2.85067 D68 0.45753 0.00000 0.00000 0.00000 0.00000 0.45754 D69 0.48148 0.00000 0.00000 0.00000 0.00000 0.48148 D70 -2.49351 0.00001 0.00000 0.00001 0.00001 -2.49351 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71521 -0.00000 0.00000 -0.00001 -0.00001 2.71521 D73 2.79721 -0.00000 0.00000 -0.00001 -0.00001 2.79720 D74 -0.24651 -0.00000 0.00000 -0.00000 -0.00000 -0.24651 D75 -0.05569 0.00001 0.00000 0.00002 0.00002 -0.05567 D76 3.06939 0.00001 0.00000 0.00002 0.00002 3.06942 D77 1.28172 0.00001 0.00000 0.00001 0.00001 1.28173 D78 -1.87638 0.00001 0.00000 0.00001 0.00001 -1.87637 D79 -2.67335 0.00001 0.00000 0.00002 0.00002 -2.67333 D80 0.45174 0.00001 0.00000 0.00002 0.00002 0.45175 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D83 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D84 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D85 -2.95994 0.00001 0.00000 0.00001 0.00001 -2.95993 D86 0.18230 0.00001 0.00000 0.00001 0.00001 0.18231 D87 0.19177 0.00001 0.00000 0.00002 0.00002 0.19179 D88 -2.94917 0.00001 0.00000 0.00001 0.00001 -2.94916 D89 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D90 0.02124 -0.00000 0.00000 -0.00000 -0.00000 0.02124 D91 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D92 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12100 D93 3.13413 0.00000 0.00000 0.00000 0.00000 3.13413 D94 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13615 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D97 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12528 -0.00000 0.00000 -0.00000 -0.00000 3.12528 D100 -0.01044 0.00000 0.00000 0.00000 0.00000 -0.01044 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D102 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D103 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D104 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D111 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D112 0.00125 0.00000 0.00000 0.00000 0.00000 0.00126 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044198 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.232968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723302 5.243088 7.313384 2 9 0 -1.080053 8.008545 3.877051 3 9 0 3.941069 9.710063 4.072429 4 8 0 3.115625 5.632848 4.852105 5 1 0 3.285106 5.417849 3.913173 6 7 0 5.204085 7.490444 0.929671 7 7 0 4.351718 6.050126 2.436487 8 7 0 4.957188 7.086615 3.064250 9 7 0 2.066302 7.505530 8.474888 10 7 0 -0.529864 9.405548 15.367346 11 6 0 4.523705 6.341343 1.159609 12 6 0 5.454426 7.932534 2.151488 13 6 0 4.960971 7.156000 4.515499 14 6 0 3.562920 6.917036 5.056046 15 6 0 2.448362 8.029855 4.954669 16 6 0 1.092422 7.556123 4.614498 17 6 0 0.152933 8.429799 4.203750 18 6 0 0.392793 9.848801 4.342656 19 6 0 1.681859 10.262966 4.326454 20 6 0 2.690379 9.393743 4.471713 21 6 0 3.117262 7.539198 6.307440 22 6 0 2.336141 6.872959 7.369712 23 6 0 1.063927 5.467150 8.879656 24 6 0 1.344599 6.721340 9.346935 25 6 0 0.942671 7.282521 10.651510 26 6 0 0.400835 6.472617 11.657693 27 6 0 0.017614 7.014630 12.873733 28 6 0 0.178507 8.386389 13.102271 29 6 0 0.725186 9.205430 12.108132 30 6 0 1.102801 8.652006 10.894853 31 6 0 -0.214907 8.952528 14.360684 32 1 0 4.145522 5.701529 0.375678 33 1 0 5.978280 8.838440 2.416688 34 1 0 0.857320 6.504485 4.712512 35 1 0 -0.448791 10.485961 4.609691 36 1 0 3.761241 8.313188 6.712080 37 1 0 0.505811 4.675089 9.356892 38 1 0 0.283989 5.406025 11.501832 39 1 0 -0.399723 6.380283 13.647232 40 1 0 0.850421 10.267207 12.287241 41 1 0 1.526310 9.280117 10.120484 42 1 0 5.360404 8.121992 4.810075 43 1 0 5.604331 6.366055 4.910812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226370 0.000000 3 F 5.947785 5.305187 0.000000 4 O 2.854534 4.919185 4.232368 0.000000 5 H 3.745826 5.076183 4.344969 0.978030 0.000000 6 N 7.610404 6.960306 4.049549 4.816412 4.108456 7 N 5.598572 5.951031 4.029898 2.745407 1.928221 8 N 5.649048 6.161078 2.988545 2.949783 2.510241 9 N 2.566200 5.593986 5.268431 4.211006 5.162668 10 N 9.341795 11.587977 12.151424 11.751303 12.714315 11 C 6.849625 6.447182 4.491354 4.014870 3.157385 12 C 6.913724 6.758902 3.023222 4.248751 3.759405 13 C 4.687205 6.134201 2.785633 2.416320 2.488472 14 C 3.358850 4.913108 2.985214 1.375065 1.905493 15 C 3.722273 3.689367 2.414461 2.490262 2.933843 16 C 3.610004 2.338410 3.612214 2.801571 3.141965 17 C 4.721336 1.343296 4.000787 4.125633 4.355088 18 C 5.639865 2.402625 3.561254 5.044563 5.308792 19 C 5.841459 3.593402 2.339713 4.875448 5.120192 20 C 5.122331 4.060610 1.350449 3.803928 4.058744 21 C 2.868304 4.872837 3.222823 2.398369 3.203250 22 C 1.742190 5.015837 4.636489 2.912699 3.868532 23 C 1.714114 6.006780 7.027780 4.523061 5.440774 24 C 2.542435 6.120088 6.595039 4.952256 5.915271 25 C 3.988954 7.107167 7.626773 6.409075 7.373547 26 C 4.704645 8.067868 8.974996 7.375047 8.331215 27 C 6.079903 9.117732 10.006089 8.709392 9.670463 28 C 6.765940 9.318338 9.871526 9.180081 10.144097 29 C 6.299682 8.511294 8.670011 8.433710 9.383833 30 C 4.983238 7.377564 7.464631 7.048516 7.997880 31 C 8.196404 10.561541 11.121789 10.607817 11.571281 32 H 7.362682 6.699894 5.456750 4.593888 3.651665 33 H 7.416807 7.255443 2.766123 4.939826 4.603597 34 H 3.017546 2.591063 4.493878 2.424702 2.777385 35 H 6.286149 2.659482 4.490160 6.026320 6.333474 36 H 3.733668 5.618570 2.991882 3.325741 4.055068 37 H 2.445574 6.607235 8.067064 5.293537 6.157130 38 H 4.431847 8.171353 9.332470 7.231076 8.160551 39 H 6.776288 9.928269 11.027546 9.501083 10.452566 40 H 7.123408 8.919618 8.794637 9.049291 9.978426 41 H 4.920998 6.884075 6.526476 6.601841 7.519388 42 H 5.270973 6.508679 2.254020 3.352110 3.524725 43 H 4.700616 6.960419 3.827757 2.595130 2.696884 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186427 1.354617 0.000000 9 N 8.171671 6.618429 6.148797 0.000000 10 N 15.652228 14.223073 13.669358 7.606321 0.000000 11 C 1.355073 1.320910 2.090693 7.804323 15.387907 12 C 1.323235 2.200147 1.340134 7.186592 14.582194 13 C 3.609587 2.432372 1.452911 4.917117 12.368198 14 C 4.477632 2.869812 2.437209 3.778183 11.369541 15 C 4.907707 3.726035 3.279877 3.579500 10.917243 16 C 5.521598 4.199378 4.190480 3.981659 11.030680 17 C 6.092299 5.139636 5.116978 4.770521 11.226939 18 C 6.352861 5.808313 5.486136 5.036555 11.072107 19 C 5.624152 5.333680 4.733935 4.996074 11.292837 20 C 4.742080 4.252290 3.527352 4.469925 11.361554 21 C 5.768674 4.327296 3.756120 2.409042 9.943173 22 C 7.076759 5.392245 5.045051 1.301681 8.865108 23 C 9.188954 7.256987 7.183251 2.307289 7.755080 24 C 9.291796 7.566213 7.256470 1.377053 6.853023 25 C 10.616828 8.979254 8.586107 2.459667 5.377240 26 C 11.798205 10.040847 9.746005 3.737772 4.819731 27 C 13.030215 11.342435 10.983193 4.877289 3.497760 28 C 13.199672 11.689002 11.193170 5.074678 2.582835 29 C 12.163869 10.800389 10.207400 4.229505 3.498238 30 C 10.838570 9.427046 8.867079 2.845869 4.820437 31 C 14.556623 13.094445 12.563503 6.476135 1.147951 32 H 2.151204 2.100231 3.131403 8.554225 16.134717 33 H 2.151207 3.228125 2.128581 7.333622 14.505071 34 H 5.846055 4.194944 4.456967 4.076665 11.129507 35 H 7.380425 6.887985 6.570277 5.490756 10.812076 36 H 6.016225 4.873480 4.030066 2.575387 9.722163 37 H 10.050774 8.035778 8.076358 3.350292 7.718511 38 H 11.845789 9.956996 9.790605 4.092304 5.621453 39 H 13.941717 12.180558 11.882546 5.839572 3.482522 40 H 12.476345 11.272985 10.585143 4.862023 3.483488 41 H 10.059821 8.801113 8.146951 2.479665 5.636767 42 H 3.934568 3.308171 2.069419 4.966083 12.157250 43 H 4.156192 2.791260 2.085136 5.149630 12.498238 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480929 2.536740 0.000000 14 C 4.054226 3.611854 1.517841 0.000000 15 C 4.643340 4.111413 2.696238 1.578254 0.000000 16 C 5.018531 5.023463 3.890447 2.589742 1.476046 17 C 5.721196 5.706564 4.983671 3.826601 2.448025 18 C 6.284782 5.838957 5.305591 4.376515 2.812203 19 C 5.786547 4.938993 4.521233 3.907166 2.443147 20 C 4.862948 3.893396 3.188260 2.690140 1.466973 21 C 5.469287 4.784243 2.599453 1.466862 1.586871 22 C 6.605560 6.170596 3.887978 2.619156 2.680192 23 C 8.504904 8.403740 6.089748 4.792403 4.887702 24 C 8.791099 8.374492 6.050607 4.834353 4.714075 25 C 10.188513 9.645145 7.335760 6.189386 5.939664 26 C 11.279408 10.864533 8.501341 7.333351 7.179685 27 C 12.568965 12.056866 9.711686 8.584576 8.345705 28 C 12.872068 12.163920 9.905477 8.851835 8.465386 29 C 11.937416 11.095978 8.932531 7.938602 7.451399 30 C 10.574342 9.792891 7.603925 6.569168 6.122368 31 C 14.266784 13.499859 11.266983 10.246536 9.819238 32 H 1.080246 3.137533 4.463021 4.870598 5.410048 33 H 3.151433 1.079546 2.875853 4.061031 4.422158 34 H 5.108044 5.452664 4.159716 2.758349 2.217387 35 H 7.335301 6.885544 6.353191 5.387976 3.813786 36 H 5.941335 4.879628 2.757428 2.175091 2.211882 37 H 9.279834 9.328322 7.031533 5.733194 5.865792 38 H 11.216576 10.979326 8.587515 7.388010 7.377962 39 H 13.423203 12.993562 10.617312 9.476239 9.294800 40 H 12.358382 11.374578 9.326103 8.418520 7.831077 41 H 9.895355 8.986155 6.908302 5.948148 5.394347 42 H 4.146888 2.666987 1.086030 2.177928 2.917085 43 H 3.903830 3.176507 1.092794 2.119441 3.567954 16 17 18 19 20 16 C 0.000000 17 C 1.347094 0.000000 18 C 2.412416 1.445819 0.000000 19 C 2.785212 2.390224 1.354063 0.000000 20 C 2.439406 2.727567 2.345769 1.339313 0.000000 21 C 2.639378 3.742450 4.076441 3.661093 2.644137 22 C 3.099154 4.148911 4.668544 4.602353 3.857231 23 C 4.749336 5.609928 6.343000 6.641787 6.123188 24 C 4.812111 5.548987 5.977437 6.153218 5.720197 25 C 6.045063 6.596480 6.832993 7.031059 6.760298 26 C 7.159530 7.710596 8.056578 8.351936 8.087849 27 C 8.346460 8.785763 8.997364 9.293943 9.132239 28 C 8.577113 8.898663 8.883435 9.099262 9.044932 29 C 7.681772 7.962935 7.799168 7.911266 7.887480 30 C 6.375258 6.761840 6.698337 6.787810 6.657875 31 C 9.932129 10.177026 10.076383 10.295666 10.316351 32 H 5.543333 6.167525 6.857096 6.518050 5.703279 33 H 5.508750 6.106983 5.993984 4.912811 3.916859 34 H 1.082045 2.112305 3.396620 3.867180 3.430146 35 H 3.310485 2.180519 1.088827 2.160930 3.326614 36 H 3.477872 4.396044 4.395306 3.717078 2.708060 37 H 5.579854 6.385706 7.205736 7.610044 7.134634 38 H 7.260292 7.900784 8.426381 8.776671 8.432981 39 H 9.230350 9.679117 9.961618 10.309467 10.140011 40 H 8.141223 8.318977 7.968746 8.004088 8.076562 41 H 5.785870 6.133266 5.915366 5.878858 5.768586 42 H 4.309772 5.251679 5.279916 4.283615 2.976722 43 H 4.675617 5.871688 6.293842 5.559962 4.225023 21 22 23 24 25 21 C 0.000000 22 C 1.477311 0.000000 23 C 3.889198 2.423790 0.000000 24 C 3.612445 2.217105 1.367523 0.000000 25 C 4.864738 3.588830 2.539634 1.475936 0.000000 26 C 6.094406 4.721490 3.027894 2.508417 1.400691 27 C 7.280055 5.974102 4.409322 3.779579 2.421936 28 C 7.451426 6.309365 5.209261 4.270211 2.794405 29 C 6.492025 5.521614 4.951014 3.765446 2.422112 30 C 5.132325 4.136757 3.769063 2.486360 1.400124 31 C 8.829247 7.726975 6.620041 5.705080 4.229289 32 H 6.294453 7.318649 9.048138 9.453499 10.878902 33 H 5.001140 6.454513 8.791269 8.601246 9.777041 34 H 2.953263 3.063233 4.299283 4.665013 5.990352 35 H 4.927728 5.331730 6.760871 6.311109 6.978665 36 H 1.085128 2.130176 4.480381 3.913642 4.952345 37 H 4.931730 3.482761 1.080097 2.211517 2.943736 38 H 6.289640 4.841243 2.736393 2.738344 2.162902 39 H 8.220999 6.865489 5.070095 4.653121 3.404468 40 H 6.952598 6.157140 5.890481 4.632794 3.404773 41 H 4.483440 3.743926 4.036356 2.679316 2.147793 42 H 2.759245 4.154273 6.486091 6.218650 7.371800 43 H 3.084209 4.121190 6.097132 6.160416 7.451617 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399942 0.000000 29 C 2.788613 2.426192 1.399284 0.000000 30 C 2.413383 2.788296 2.407813 1.385972 0.000000 31 C 3.719578 2.453679 1.434884 2.453920 3.720034 32 H 11.912226 13.227443 13.598230 12.713241 11.340922 33 H 11.049941 12.173973 12.166487 11.029677 9.781837 34 H 6.960239 8.220151 8.624987 7.874500 6.549309 35 H 8.154945 8.975637 8.770725 7.697051 6.728602 36 H 6.256127 7.325774 7.326382 6.255486 4.967664 37 H 2.921611 4.252054 5.282872 5.304850 4.305530 38 H 1.084234 2.130887 3.384539 3.872690 3.402244 39 H 2.146551 1.083913 2.157729 3.408182 3.872195 40 H 3.872644 3.408343 2.157132 1.084037 2.147397 41 H 3.392899 3.871560 3.392104 2.144323 1.083296 42 H 8.614385 9.736233 9.781742 8.713249 7.445308 43 H 8.521041 9.748855 10.031018 9.147105 7.829310 31 32 33 34 35 31 C 0.000000 32 H 15.005424 0.000000 33 H 13.454651 4.167126 0.000000 34 H 10.011484 5.501377 6.078025 0.000000 35 H 9.873600 7.869268 6.987906 4.191497 0.000000 36 H 8.644053 6.864286 4.862257 3.962630 5.183179 37 H 6.622224 9.744911 9.769741 5.004050 7.563955 38 H 4.582534 11.780919 11.258164 6.901462 8.593272 39 H 2.675746 14.044718 13.147113 9.023569 9.926537 40 H 2.676280 13.175296 11.214460 8.457815 7.789774 41 H 4.595481 10.706438 8.908625 6.115377 5.976949 42 H 11.089996 5.196004 2.573592 4.785772 6.274970 43 H 11.395326 4.810110 3.531739 4.753167 7.328341 36 37 38 39 40 36 H 0.000000 37 H 5.552353 0.000000 38 H 6.594285 2.276892 0.000000 39 H 8.315412 4.704752 2.453443 0.000000 40 H 6.585854 6.322775 4.956693 4.303559 0.000000 41 H 4.188924 4.778156 4.296518 4.955460 2.475077 42 H 2.492288 7.491445 8.827574 10.691489 8.991657 43 H 3.229996 6.972941 8.524625 10.600655 9.603663 41 42 43 41 H 0.000000 42 H 6.651464 0.000000 43 H 7.229295 1.775658 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258076 0.0643671 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2591987463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2250460602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000087 0.000185 -0.000795 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464421 A.U. after 11 cycles NFock= 11 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 0.000023542 -0.000001172 -0.000017221 2 9 -0.000003627 -0.000002543 -0.000000911 3 9 0.000000513 0.000000472 -0.000002582 4 8 0.000016517 -0.000007983 0.000008692 5 1 -0.000001767 0.000003516 0.000000951 6 7 0.000001575 0.000000804 -0.000001215 7 7 -0.000015250 0.000012427 -0.000001514 8 7 0.000020669 -0.000012392 -0.000001393 9 7 -0.000008661 -0.000005466 -0.000003633 10 7 -0.008284064 0.011918730 0.026492050 11 6 0.000003241 0.000000389 -0.000000230 12 6 0.000001442 0.000000107 0.000000993 13 6 0.000004752 -0.000004212 0.000023910 14 6 -0.000040047 0.000018707 -0.000057345 15 6 0.000005130 0.000023734 0.000025006 16 6 0.000006645 -0.000007862 -0.000010905 17 6 0.000006124 0.000000156 -0.000006848 18 6 -0.000004855 -0.000000625 -0.000007457 19 6 -0.000002601 0.000002199 0.000001206 20 6 -0.000006782 -0.000002642 0.000004551 21 6 0.000012573 -0.000024199 0.000017378 22 6 -0.000006596 -0.000009774 -0.000023420 23 6 -0.000001302 0.000018290 0.000004131 24 6 -0.000000825 -0.000024358 -0.000005626 25 6 -0.000021279 0.000030642 0.000065517 26 6 0.000063821 -0.000001757 -0.000109257 27 6 0.000032317 0.000322694 0.000046043 28 6 0.000208164 -0.000293154 -0.000653100 29 6 -0.000124742 -0.000201439 0.000234519 30 6 -0.000003375 -0.000085062 -0.000089073 31 6 0.008103656 -0.011666479 -0.025926155 32 1 -0.000000255 0.000002227 -0.000000283 33 1 -0.000003779 0.000004164 -0.000000039 34 1 -0.000001955 0.000001122 0.000011042 35 1 -0.000001078 -0.000002231 0.000005695 36 1 0.000019072 -0.000011643 -0.000005889 37 1 0.000000245 0.000003167 -0.000000530 38 1 0.000004986 -0.000010460 -0.000015178 39 1 -0.000001639 -0.000005253 0.000010028 40 1 -0.000001858 0.000008765 0.000004799 41 1 0.000005495 -0.000007311 -0.000010283 42 1 -0.000010086 0.000008593 -0.000007504 43 1 0.000005949 0.000007113 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.026492050 RMS 0.003722212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208183 RMS 0.001967036 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329706 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59850 -0.00000 0.00000 -0.00000 -0.00000 2.59850 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74560 0.00000 0.00000 0.00001 0.00001 2.74561 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98247 -0.00001 0.00000 -0.00001 -0.00001 2.98246 R22 2.77197 0.00000 0.00000 0.00001 0.00001 2.77197 R23 2.78932 -0.00000 0.00000 -0.00000 -0.00000 2.78932 R24 2.77218 -0.00000 0.00000 -0.00000 -0.00000 2.77217 R25 2.99875 0.00000 0.00000 0.00001 0.00001 2.99876 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73220 -0.00000 0.00000 -0.00000 -0.00000 2.73220 R29 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53094 0.00000 0.00000 0.00000 0.00000 2.53094 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09509 0.00000 0.00000 0.00001 0.00001 2.09509 A7 2.27734 -0.00000 0.00000 -0.00000 -0.00000 2.27734 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00000 0.00000 0.00001 0.00001 1.92390 A16 1.89059 -0.00000 0.00000 -0.00001 -0.00001 1.89058 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96298 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87510 -0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A21 1.97559 -0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00342 0.00001 0.00000 0.00001 0.00001 2.00343 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A25 2.11400 -0.00001 0.00000 -0.00001 -0.00001 2.11399 A26 2.02332 0.00000 0.00000 0.00000 0.00000 2.02332 A27 2.16541 -0.00000 0.00000 -0.00000 -0.00000 2.16541 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 -0.00000 0.00000 -0.00000 -0.00000 2.16491 A40 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11420 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A43 2.11166 0.00000 0.00000 0.00000 0.00000 2.11166 A44 2.19296 0.00001 0.00000 0.00002 0.00002 2.19298 A45 2.02678 -0.00001 0.00000 -0.00001 -0.00001 2.02677 A46 2.12886 0.00000 0.00000 0.00000 0.00000 2.12886 A47 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A48 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19525 0.00001 0.00000 0.00002 0.00002 2.19526 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10209 -0.00001 0.00000 -0.00001 -0.00001 2.10208 A54 2.24930 -0.00001 0.00000 -0.00002 -0.00002 2.24928 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10750 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07285 0.00002 0.00000 0.00003 0.00003 2.07288 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09240 0.00003 0.00000 0.00005 0.00005 2.09245 A69 2.09354 0.00003 0.00000 0.00005 0.00005 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A77 3.14132 0.00001 0.00000 0.00001 0.00001 3.14134 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D3 -0.00756 0.00000 0.00000 0.00000 0.00000 -0.00756 D4 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D5 -0.84804 -0.00001 0.00000 -0.00001 -0.00001 -0.84806 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67875 D7 2.90062 0.00000 0.00000 0.00001 0.00001 2.90063 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13460 D10 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D11 -3.13299 0.00000 0.00000 0.00000 0.00000 -3.13298 D12 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D13 3.11762 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D14 0.00556 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00406 -0.00000 0.00000 -0.00001 -0.00001 -0.00407 D17 3.13593 -0.00000 0.00000 -0.00001 -0.00001 3.13592 D18 -3.11934 0.00000 0.00000 0.00000 0.00000 -3.11934 D19 0.02065 0.00000 0.00000 0.00000 0.00000 0.02065 D20 -0.84320 0.00001 0.00000 0.00001 0.00001 -0.84318 D21 -2.99771 0.00001 0.00000 0.00002 0.00002 -2.99770 D22 1.21257 0.00001 0.00000 0.00002 0.00002 1.21259 D23 2.26974 0.00000 0.00000 0.00000 0.00000 2.26974 D24 0.11522 0.00000 0.00000 0.00001 0.00001 0.11523 D25 -1.95768 0.00000 0.00000 0.00001 0.00001 -1.95767 D26 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D27 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13055 D28 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17844 0.00000 0.00000 0.00001 0.00001 1.17845 D31 -1.30510 -0.00000 0.00000 -0.00001 -0.00001 -1.30511 D32 -2.61113 -0.00001 0.00000 -0.00001 -0.00001 -2.61114 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99294 D34 0.80670 -0.00001 0.00000 -0.00001 -0.00001 0.80668 D35 -0.49934 -0.00001 0.00000 -0.00001 -0.00001 -0.49935 D36 -0.89589 0.00000 0.00000 0.00001 0.00001 -0.89589 D37 2.90375 -0.00001 0.00000 -0.00001 -0.00001 2.90374 D38 1.59772 -0.00001 0.00000 -0.00001 -0.00001 1.59771 D39 -0.03279 -0.00000 0.00000 -0.00000 -0.00000 -0.03280 D40 -2.58432 0.00000 0.00000 0.00000 0.00000 -2.58431 D41 2.44108 0.00000 0.00000 0.00001 0.00001 2.44109 D42 -0.11044 0.00001 0.00000 0.00001 0.00001 -0.11043 D43 0.08256 -0.00001 0.00000 -0.00002 -0.00002 0.08255 D44 2.67933 -0.00001 0.00000 -0.00001 -0.00001 2.67932 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19700 0.00000 0.00000 0.00001 0.00001 0.19700 D47 -2.87315 0.00001 0.00000 0.00001 0.00001 -2.87315 D48 0.28432 0.00001 0.00000 0.00001 0.00001 0.28433 D49 -0.25170 0.00000 0.00000 0.00000 0.00000 -0.25170 D50 2.90577 0.00000 0.00000 0.00001 0.00001 2.90578 D51 2.31254 0.00000 0.00000 0.00000 0.00000 2.31254 D52 -0.81318 0.00000 0.00000 0.00001 0.00001 -0.81317 D53 0.01626 -0.00000 0.00000 -0.00000 -0.00000 0.01626 D54 3.06281 -0.00000 0.00000 -0.00000 -0.00000 3.06281 D55 -2.55538 0.00000 0.00000 0.00000 0.00000 -2.55538 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16957 0.00000 0.00000 0.00000 0.00000 1.16957 D58 -2.06707 -0.00000 0.00000 -0.00000 -0.00000 -2.06707 D59 -0.23737 -0.00001 0.00000 -0.00001 -0.00001 -0.23739 D60 -2.57402 -0.00001 0.00000 -0.00002 -0.00002 -2.57403 D61 2.28065 -0.00001 0.00000 -0.00001 -0.00001 2.28064 D62 -0.05600 -0.00001 0.00000 -0.00001 -0.00001 -0.05601 D63 3.12846 0.00000 0.00000 0.00000 0.00000 3.12847 D64 -0.20722 -0.00000 0.00000 -0.00000 -0.00000 -0.20722 D65 -0.02918 -0.00000 0.00000 -0.00000 -0.00000 -0.02918 D66 2.91833 -0.00000 0.00000 -0.00001 -0.00001 2.91832 D67 -2.85067 -0.00000 0.00000 -0.00000 -0.00000 -2.85067 D68 0.45754 0.00000 0.00000 0.00000 0.00000 0.45754 D69 0.48148 0.00000 0.00000 0.00000 0.00000 0.48148 D70 -2.49351 0.00000 0.00000 0.00001 0.00001 -2.49350 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71521 -0.00000 0.00000 -0.00001 -0.00001 2.71520 D73 2.79720 -0.00000 0.00000 -0.00001 -0.00001 2.79719 D74 -0.24651 -0.00000 0.00000 -0.00000 -0.00000 -0.24651 D75 -0.05567 0.00001 0.00000 0.00002 0.00002 -0.05565 D76 3.06942 0.00001 0.00000 0.00002 0.00002 3.06943 D77 1.28173 0.00001 0.00000 0.00002 0.00002 1.28175 D78 -1.87637 0.00001 0.00000 0.00002 0.00002 -1.87635 D79 -2.67333 0.00001 0.00000 0.00002 0.00002 -2.67331 D80 0.45175 0.00001 0.00000 0.00002 0.00002 0.45177 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D83 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D84 0.00902 0.00000 0.00000 0.00000 0.00000 0.00903 D85 -2.95993 0.00001 0.00000 0.00002 0.00002 -2.95991 D86 0.18231 0.00001 0.00000 0.00002 0.00002 0.18233 D87 0.19179 0.00001 0.00000 0.00002 0.00002 0.19181 D88 -2.94916 0.00001 0.00000 0.00002 0.00002 -2.94914 D89 -3.13226 -0.00000 0.00000 -0.00000 -0.00000 -3.13226 D90 0.02124 -0.00000 0.00000 -0.00000 -0.00000 0.02124 D91 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D92 -3.12100 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D93 3.13413 0.00000 0.00000 0.00000 0.00000 3.13414 D94 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D97 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12528 -0.00000 0.00000 -0.00000 -0.00000 3.12528 D100 -0.01044 0.00000 0.00000 0.00000 0.00000 -0.01044 D101 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D103 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D104 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14112 0.00000 0.00000 0.00000 0.00000 3.14113 D111 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044183 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.915112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723480 5.242759 7.312650 2 9 0 -1.079865 8.008453 3.876439 3 9 0 3.941260 9.709954 4.071973 4 8 0 3.115824 5.632687 4.851334 5 1 0 3.285310 5.417766 3.912387 6 7 0 5.204343 7.490623 0.929063 7 7 0 4.351942 6.050181 2.435740 8 7 0 4.957405 7.086612 3.063604 9 7 0 2.066467 7.505130 8.474283 10 7 0 -0.537141 9.415474 15.390726 11 6 0 4.523956 6.341505 1.158889 12 6 0 5.454659 7.932609 2.150923 13 6 0 4.961160 7.155880 4.514861 14 6 0 3.563104 6.916864 5.055375 15 6 0 2.448546 8.029685 4.954083 16 6 0 1.092610 7.555979 4.613868 17 6 0 0.153123 8.429685 4.203176 18 6 0 0.392980 9.848676 4.342191 19 6 0 1.682046 10.262844 4.326030 20 6 0 2.690565 9.393607 4.471230 21 6 0 3.117444 7.538924 6.306822 22 6 0 2.336316 6.872615 7.369054 23 6 0 1.064102 5.466757 8.878958 24 6 0 1.344760 6.720914 9.346321 25 6 0 0.942819 7.282045 10.650970 26 6 0 0.401034 6.472182 11.657104 27 6 0 0.017808 7.014245 12.873239 28 6 0 0.178626 8.385794 13.101882 29 6 0 0.725207 9.204733 12.107890 30 6 0 1.102878 8.651435 10.894453 31 6 0 -0.214941 8.952078 14.360828 32 1 0 4.145786 5.701760 0.374896 33 1 0 5.978507 8.838493 2.416211 34 1 0 0.857508 6.504334 4.711807 35 1 0 -0.448607 10.485814 4.609273 36 1 0 3.761430 8.312881 6.711514 37 1 0 0.505986 4.674672 9.356152 38 1 0 0.284194 5.405583 11.501221 39 1 0 -0.399511 6.379854 13.646723 40 1 0 0.850415 10.266510 12.287077 41 1 0 1.526366 9.279641 10.120143 42 1 0 5.360580 8.121853 4.809517 43 1 0 5.604520 6.365908 4.910120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226409 0.000000 3 F 5.947804 5.305189 0.000000 4 O 2.854601 4.919197 4.232358 0.000000 5 H 3.745896 5.076190 4.344953 0.978028 0.000000 6 N 7.610486 6.960348 4.049530 4.816436 4.108485 7 N 5.598661 5.951048 4.029871 2.745430 1.928247 8 N 5.649111 6.161097 2.988525 2.949796 2.510255 9 N 2.566195 5.594006 5.268437 4.211051 5.162709 10 N 9.368952 11.612626 12.176082 11.778473 12.741471 11 C 6.849722 6.447216 4.491330 4.014898 3.157417 12 C 6.913785 6.758932 3.023205 4.248766 3.759423 13 C 4.687241 6.134202 2.785613 2.416318 2.488471 14 C 3.358890 4.913106 2.985202 1.375065 1.905489 15 C 3.722300 3.689370 2.414460 2.490265 2.933842 16 C 3.610043 2.338414 3.612211 2.801579 3.141969 17 C 4.721371 1.343299 4.000786 4.125640 4.355090 18 C 5.639888 2.402627 3.561257 5.044569 5.308792 19 C 5.841479 3.593405 2.339717 4.875451 5.120189 20 C 5.122350 4.060612 1.350451 3.803925 4.058736 21 C 2.868310 4.872845 3.222824 2.398372 3.203251 22 C 1.742177 5.015853 4.636495 2.912725 3.868556 23 C 1.714139 6.006830 7.027792 4.523146 5.440864 24 C 2.542477 6.120145 6.595067 4.952354 5.915367 25 C 3.989047 7.107264 7.626834 6.409221 7.373691 26 C 4.704744 8.067958 8.974997 7.375184 8.331356 27 C 6.080101 9.117881 10.006128 8.709613 9.670687 28 C 6.766125 9.318530 9.871680 9.180320 10.144334 29 C 6.299850 8.511531 8.670306 8.433988 9.384110 30 C 4.983325 7.377691 7.464791 7.048693 7.998055 31 C 8.197154 10.562242 11.122451 10.608620 11.572081 32 H 7.362790 6.699929 5.456724 4.593919 3.651699 33 H 7.416851 7.255470 2.766111 4.939835 4.603610 34 H 3.017592 2.591067 4.493875 2.424712 2.777396 35 H 6.286163 2.659483 4.490165 6.026326 6.333474 36 H 3.733666 5.618582 2.991877 3.325736 4.055058 37 H 2.445590 6.607289 8.067075 5.293621 6.157224 38 H 4.431950 8.171468 9.332495 7.231231 8.160714 39 H 6.776471 9.928428 11.027588 9.501300 10.452791 40 H 7.123569 8.919845 8.794942 9.049567 9.978701 41 H 4.921106 6.884199 6.526656 6.602045 7.519588 42 H 5.270992 6.508673 2.253997 3.352108 3.524723 43 H 4.700648 6.960420 3.827737 2.595125 2.696883 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186429 1.354617 0.000000 9 N 8.171709 6.618480 6.148831 0.000000 10 N 15.678310 14.249913 13.695677 7.633176 0.000000 11 C 1.355072 1.320911 2.090694 7.804374 15.414577 12 C 1.323236 2.200145 1.340134 7.186617 14.607975 13 C 3.609590 2.432378 1.452914 4.917138 12.394415 14 C 4.477646 2.869825 2.437220 3.778215 11.396252 15 C 4.907728 3.726044 3.279888 3.579518 10.943412 16 C 5.521632 4.199395 4.190497 3.981681 11.056875 17 C 6.092330 5.139645 5.116991 4.770538 11.252090 18 C 6.352879 5.808314 5.486142 5.036562 11.096077 19 C 5.624159 5.333673 4.733935 4.996075 11.316817 20 C 4.742085 4.252281 3.527350 4.469930 11.386570 21 C 5.768690 4.327312 3.756129 2.409062 9.969691 22 C 7.076793 5.392285 5.045077 1.301701 8.892138 23 C 9.189041 7.257089 7.183320 2.307263 7.781996 24 C 9.291882 7.566317 7.256546 1.377064 6.880192 25 C 10.616948 8.979400 8.586223 2.459740 5.404358 26 C 11.798300 10.040982 9.746090 3.737780 4.845934 27 C 13.030366 11.342642 10.983341 4.877375 3.523011 28 C 13.199875 11.689237 11.193374 5.074859 2.609860 29 C 12.164169 10.800689 10.207695 4.229743 3.523486 30 C 10.838750 9.427236 8.867257 2.846004 4.846637 31 C 14.557363 13.095234 12.564251 6.476874 1.174410 32 H 2.151204 2.100232 3.131404 8.554284 16.161579 33 H 2.151207 3.228123 2.128581 7.333632 14.530128 34 H 5.846101 4.194974 4.456991 4.076689 11.156123 35 H 7.380444 6.887986 6.570283 5.490753 10.834814 36 H 6.016216 4.873476 4.030054 2.575406 9.747931 37 H 10.050869 8.035888 8.076431 3.350266 7.744637 38 H 11.845919 9.957160 9.790717 4.092304 5.646421 39 H 13.941875 12.180770 11.882696 5.839643 3.503638 40 H 12.476647 11.273286 10.585441 4.862242 3.504599 41 H 10.060022 8.801326 8.147155 2.479809 5.661763 42 H 3.934563 3.308171 2.069417 4.966089 12.182716 43 H 4.156194 2.791271 2.085136 5.149651 12.524494 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480934 2.536740 0.000000 14 C 4.054241 3.611863 1.517842 0.000000 15 C 4.643358 4.111428 2.696234 1.578248 0.000000 16 C 5.018562 5.023487 3.890445 2.589737 1.476044 17 C 5.721220 5.706585 4.983668 3.826596 2.448025 18 C 6.284793 5.838970 5.305585 4.376510 2.812205 19 C 5.786547 4.938997 4.521224 3.907160 2.443148 20 C 4.862946 3.893399 3.188248 2.690130 1.466971 21 C 5.469306 4.784251 2.599449 1.466865 1.586875 22 C 6.605603 6.170619 3.887989 2.619175 2.680204 23 C 8.505012 8.403801 6.089790 4.792454 4.887733 24 C 8.791204 8.374558 6.050665 4.834425 4.714125 25 C 10.188658 9.645244 7.335858 6.189502 5.939756 26 C 11.279542 10.864596 8.501401 7.333434 7.179736 27 C 12.569166 12.056981 9.711811 8.584731 8.345816 28 C 12.872299 12.164103 9.905668 8.852047 8.465577 29 C 11.937721 11.096269 8.932814 7.938890 7.451683 30 C 10.574533 9.793060 7.604092 6.569344 6.122531 31 C 14.267565 13.500572 11.267715 10.247301 9.819971 32 H 1.080246 3.137532 4.463027 4.870613 5.410066 33 H 3.151433 1.079547 2.875851 4.061036 4.422170 34 H 5.108090 5.452696 4.159718 2.758345 2.217384 35 H 7.335314 6.885557 6.353184 5.387971 3.813785 36 H 5.941331 4.879613 2.757406 2.175085 2.211884 37 H 9.279952 9.328388 7.031575 5.733243 5.865821 38 H 11.216744 10.979419 8.587594 7.388109 7.378031 39 H 13.423412 12.993682 10.617434 9.476390 9.294911 40 H 12.358686 11.374874 9.326391 8.418808 7.831361 41 H 9.895567 8.986347 6.908498 5.948352 5.394532 42 H 4.146886 2.666980 1.086031 2.177927 2.917077 43 H 3.903837 3.176504 1.092794 2.119441 3.567948 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412416 1.445819 0.000000 19 C 2.785212 2.390224 1.354064 0.000000 20 C 2.439402 2.727566 2.345771 1.339316 0.000000 21 C 2.639382 3.742456 4.076449 3.661099 2.644139 22 C 3.099168 4.148926 4.668555 4.602361 3.857237 23 C 4.749384 5.609970 6.343018 6.641797 6.123202 24 C 4.812174 5.549039 5.977466 6.153239 5.720226 25 C 6.045170 6.596571 6.833054 7.031109 6.760363 26 C 7.159613 7.710662 8.056596 8.351932 8.087859 27 C 8.346609 8.785885 8.997419 9.293970 9.132292 28 C 8.577316 8.898851 8.883590 9.099406 9.045092 29 C 7.682039 7.963195 7.799431 7.911541 7.887768 30 C 6.375412 6.761982 6.698469 6.787950 6.658030 31 C 9.932875 10.177733 10.077031 10.296303 10.317028 32 H 5.543365 6.167549 6.857106 6.518049 5.703276 33 H 5.508769 6.107002 5.993996 4.912815 3.916863 34 H 1.082045 2.112307 3.396620 3.867180 3.430142 35 H 3.310484 2.180518 1.088827 2.160931 3.326616 36 H 3.477876 4.396053 4.395318 3.717086 2.708061 37 H 5.579902 6.385749 7.205754 7.610053 7.134647 38 H 7.260397 7.900875 8.426424 8.776693 8.433014 39 H 9.230502 9.679245 9.961681 10.309502 10.140067 40 H 8.141484 8.319231 7.969006 8.004368 8.076854 41 H 5.786036 6.133410 5.915496 5.879003 5.768757 42 H 4.309763 5.251668 5.279902 4.283598 2.976705 43 H 4.675614 5.871684 6.293836 5.559952 4.225011 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.889212 2.423794 0.000000 24 C 3.612492 2.217156 1.367519 0.000000 25 C 4.864833 3.588933 2.539686 1.475986 0.000000 26 C 6.094451 4.721550 3.027975 2.508427 1.400612 27 C 7.280169 5.974244 4.409505 3.779682 2.421950 28 C 7.451623 6.309569 5.209408 4.270356 2.794499 29 C 6.492310 5.521866 4.951092 3.765563 2.422127 30 C 5.132495 4.136908 3.769071 2.486389 1.400047 31 C 8.829994 7.727741 6.620749 5.705790 4.229948 32 H 6.294475 7.318697 9.048263 9.453617 10.879062 33 H 5.001142 6.454525 8.791307 8.601289 9.777114 34 H 2.953262 3.063244 4.299348 4.665087 5.990473 35 H 4.927733 5.331735 6.760875 6.311122 6.978704 36 H 1.085128 2.130182 4.480381 3.913676 4.952425 37 H 4.931740 3.482759 1.080094 2.211503 2.943768 38 H 6.289692 4.841300 2.736469 2.738337 2.162827 39 H 8.221105 6.865617 5.070256 4.653200 3.404458 40 H 6.952883 6.157384 5.890549 4.632890 3.404764 41 H 4.483641 3.744100 4.036374 2.679340 2.147719 42 H 2.759237 4.154275 6.486109 6.218684 7.371870 43 H 3.084200 4.121197 6.097175 6.160476 7.451720 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788392 2.425780 1.399083 0.000000 30 C 2.413165 2.788075 2.407811 1.386075 0.000000 31 C 3.720139 2.454035 1.435450 2.454271 3.720590 32 H 11.912385 13.227675 13.598477 12.713548 11.341117 33 H 11.049966 12.174040 12.166640 11.029956 9.781990 34 H 6.960355 8.220345 8.625203 7.874750 6.549454 35 H 8.154940 8.975660 8.770857 7.697289 6.728711 36 H 6.256141 7.325846 7.326569 6.255791 4.967846 37 H 2.921718 4.252273 5.283000 5.304862 4.305495 38 H 1.084244 2.131007 3.384512 3.872477 3.402053 39 H 2.146621 1.083922 2.157520 3.407777 3.871982 40 H 3.872432 3.407938 2.156919 1.084046 2.147465 41 H 3.392705 3.871344 3.392070 2.144436 1.083301 42 H 8.614404 9.736304 9.781904 8.713527 7.445464 43 H 8.521112 9.748998 10.031213 9.147377 7.829473 31 32 33 34 35 31 C 0.000000 32 H 15.006225 0.000000 33 H 13.455318 4.167125 0.000000 34 H 10.012252 5.501427 6.078050 0.000000 35 H 9.874198 7.869280 6.987916 4.191495 0.000000 36 H 8.644773 6.864285 4.862235 3.962629 5.183191 37 H 6.622894 9.745050 9.769783 5.004115 7.563959 38 H 4.583025 11.781117 11.258218 6.901600 8.593294 39 H 2.675883 14.044961 13.147183 9.023764 9.926572 40 H 2.676408 13.175601 11.214747 8.458057 7.790009 41 H 4.595961 10.706653 8.908801 6.115537 5.977044 42 H 11.090683 5.196002 2.573581 4.785767 6.274955 43 H 11.396064 4.810120 3.531732 4.753168 7.328334 36 37 38 39 40 36 H 0.000000 37 H 5.552349 0.000000 38 H 6.594304 2.277003 0.000000 39 H 8.315477 4.704952 2.453536 0.000000 40 H 6.586165 6.322784 4.956489 4.303144 0.000000 41 H 4.189139 4.778137 4.296358 4.955254 2.475161 42 H 2.492261 7.491463 8.827611 10.691559 8.991943 43 H 3.229970 6.972985 8.524711 10.600793 9.603942 41 42 43 41 H 0.000000 42 H 6.651647 0.000000 43 H 7.229489 1.775661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257258 0.0643102 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3876627877 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3535203346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000088 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2107 1840. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452152 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003484 -0.000006977 0.000027571 2 9 0.000003497 -0.000000283 0.000001125 3 9 -0.000004372 -0.000001392 -0.000001700 4 8 0.000011585 -0.000006288 0.000016733 5 1 -0.000001622 0.000000941 -0.000002763 6 7 0.000001914 0.000001317 0.000000872 7 7 -0.000016341 0.000010589 0.000000545 8 7 0.000017669 -0.000011847 0.000000758 9 7 -0.000008866 0.000013366 -0.000004637 10 7 0.009138750 -0.013149468 -0.029212670 11 6 0.000002377 -0.000000163 0.000000320 12 6 0.000002557 0.000001498 -0.000000228 13 6 0.000008217 -0.000004392 0.000022398 14 6 -0.000040032 0.000017181 -0.000063655 15 6 0.000008757 0.000013942 0.000035462 16 6 0.000000361 -0.000009213 -0.000009875 17 6 0.000001453 -0.000005768 -0.000009414 18 6 -0.000002828 0.000005117 -0.000006702 19 6 -0.000002357 -0.000009060 0.000000555 20 6 -0.000003019 0.000013824 0.000002575 21 6 0.000010942 -0.000016201 0.000017574 22 6 -0.000010919 0.000029146 0.000021449 23 6 -0.000005428 -0.000018518 -0.000009394 24 6 0.000013392 0.000021235 0.000011225 25 6 0.000015985 -0.000033425 -0.000075558 26 6 -0.000036291 -0.000006810 0.000133529 27 6 -0.000050439 -0.000356441 -0.000056637 28 6 -0.000224826 0.000318649 0.000722721 29 6 0.000146741 0.000217588 -0.000254357 30 6 -0.000032486 0.000098867 0.000084717 31 6 -0.008946400 0.012865564 0.028587229 32 1 -0.000000180 0.000002159 -0.000000105 33 1 -0.000003550 0.000004050 -0.000000215 34 1 -0.000003079 0.000000882 0.000008534 35 1 -0.000000319 -0.000002961 0.000006396 36 1 0.000017366 -0.000013032 -0.000002712 37 1 -0.000001122 -0.000003533 -0.000001179 38 1 -0.000003885 0.000009063 0.000015688 39 1 0.000007357 0.000001608 -0.000009416 40 1 -0.000002315 -0.000011497 -0.000005414 41 1 -0.000001061 0.000005553 0.000014078 42 1 -0.000009532 0.000007721 -0.000007050 43 1 0.000005831 0.000007411 0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.029212670 RMS 0.004104825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313336 RMS 0.002169231 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 -- RFO/linear search Update second derivatives using D2CorX and points 23 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329758 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59850 0.00000 0.00000 0.00000 0.00000 2.59850 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74561 -0.00000 0.00000 -0.00000 -0.00000 2.74561 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98246 -0.00000 0.00000 -0.00001 -0.00001 2.98245 R22 2.77197 -0.00000 0.00000 -0.00000 -0.00000 2.77197 R23 2.78932 0.00000 0.00000 0.00001 0.00001 2.78933 R24 2.77217 0.00000 0.00000 0.00001 0.00001 2.77218 R25 2.99876 -0.00000 0.00000 -0.00001 -0.00001 2.99875 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73220 0.00000 0.00000 0.00000 0.00000 2.73220 R29 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53094 -0.00000 0.00000 -0.00001 -0.00001 2.53093 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86639 0.00000 0.00000 0.00000 0.00000 1.86640 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A7 2.27734 0.00000 0.00000 0.00000 0.00000 2.27734 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94935 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96298 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A20 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A21 1.97559 -0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00343 0.00000 0.00000 0.00000 0.00000 2.00343 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11365 0.00001 0.00000 0.00001 0.00001 2.11366 A25 2.11399 -0.00000 0.00000 -0.00000 -0.00000 2.11399 A26 2.02332 -0.00001 0.00000 -0.00001 -0.00001 2.02332 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11420 0.00000 0.00000 0.00001 0.00001 2.11421 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10982 0.00000 0.00000 0.00000 0.00000 2.10983 A43 2.11166 -0.00000 0.00000 -0.00000 -0.00000 2.11166 A44 2.19298 -0.00001 0.00000 -0.00001 -0.00001 2.19297 A45 2.02677 0.00000 0.00000 0.00000 0.00000 2.02677 A46 2.12886 -0.00001 0.00000 -0.00001 -0.00001 2.12885 A47 1.92570 0.00000 0.00000 0.00001 0.00001 1.92570 A48 1.94693 0.00001 0.00000 0.00001 0.00001 1.94694 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99233 A50 2.19526 -0.00001 0.00000 -0.00002 -0.00002 2.19524 A51 2.09550 0.00000 0.00000 0.00001 0.00001 2.09550 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10208 0.00001 0.00000 0.00001 0.00001 2.10209 A54 2.24928 0.00001 0.00000 0.00002 0.00002 2.24930 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07288 -0.00002 0.00000 -0.00003 -0.00003 2.07285 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09245 -0.00003 0.00000 -0.00005 -0.00005 2.09240 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14164 -0.00001 0.00000 -0.00001 -0.00001 3.14163 A77 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D1 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D3 -0.00756 0.00000 0.00000 0.00000 0.00000 -0.00755 D4 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12374 D5 -0.84806 -0.00001 0.00000 -0.00001 -0.00001 -0.84807 D6 1.67875 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90063 0.00000 0.00000 0.00000 0.00000 2.90063 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13460 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D11 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D12 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00085 D13 3.11761 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D14 0.00556 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00407 -0.00000 0.00000 -0.00001 -0.00001 -0.00407 D17 3.13592 -0.00000 0.00000 -0.00001 -0.00001 3.13592 D18 -3.11934 0.00000 0.00000 0.00000 0.00000 -3.11934 D19 0.02065 0.00000 0.00000 0.00000 0.00000 0.02066 D20 -0.84318 0.00001 0.00000 0.00001 0.00001 -0.84317 D21 -2.99770 0.00001 0.00000 0.00002 0.00002 -2.99768 D22 1.21259 0.00001 0.00000 0.00001 0.00001 1.21260 D23 2.26974 0.00000 0.00000 0.00001 0.00001 2.26974 D24 0.11523 0.00000 0.00000 0.00001 0.00001 0.11523 D25 -1.95767 0.00000 0.00000 0.00000 0.00000 -1.95767 D26 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D27 -3.13055 0.00000 0.00000 0.00000 0.00000 -3.13055 D28 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17845 0.00000 0.00000 0.00001 0.00001 1.17846 D31 -1.30511 -0.00001 0.00000 -0.00001 -0.00001 -1.30512 D32 -2.61114 -0.00001 0.00000 -0.00001 -0.00001 -2.61115 D33 -2.99294 0.00000 0.00000 0.00000 0.00000 -2.99294 D34 0.80668 -0.00001 0.00000 -0.00001 -0.00001 0.80667 D35 -0.49935 -0.00001 0.00000 -0.00001 -0.00001 -0.49936 D36 -0.89589 0.00001 0.00000 0.00001 0.00001 -0.89588 D37 2.90374 -0.00000 0.00000 -0.00001 -0.00001 2.90373 D38 1.59771 -0.00001 0.00000 -0.00001 -0.00001 1.59770 D39 -0.03280 -0.00001 0.00000 -0.00001 -0.00001 -0.03281 D40 -2.58431 -0.00000 0.00000 -0.00000 -0.00000 -2.58432 D41 2.44109 0.00000 0.00000 0.00000 0.00000 2.44109 D42 -0.11043 0.00001 0.00000 0.00001 0.00001 -0.11042 D43 0.08255 -0.00001 0.00000 -0.00001 -0.00001 0.08253 D44 2.67932 -0.00001 0.00000 -0.00001 -0.00001 2.67931 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19700 0.00000 0.00000 0.00001 0.00001 0.19701 D47 -2.87315 0.00000 0.00000 0.00000 0.00000 -2.87314 D48 0.28433 0.00000 0.00000 0.00001 0.00001 0.28434 D49 -0.25170 0.00000 0.00000 0.00000 0.00000 -0.25170 D50 2.90578 0.00000 0.00000 0.00000 0.00000 2.90578 D51 2.31254 0.00000 0.00000 0.00001 0.00001 2.31255 D52 -0.81317 0.00001 0.00000 0.00001 0.00001 -0.81316 D53 0.01626 -0.00000 0.00000 -0.00000 -0.00000 0.01626 D54 3.06281 -0.00001 0.00000 -0.00001 -0.00001 3.06280 D55 -2.55538 0.00000 0.00000 0.00000 0.00000 -2.55537 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16957 0.00000 0.00000 0.00000 0.00000 1.16957 D58 -2.06707 -0.00000 0.00000 -0.00000 -0.00000 -2.06707 D59 -0.23739 -0.00000 0.00000 -0.00000 -0.00000 -0.23739 D60 -2.57403 -0.00001 0.00000 -0.00001 -0.00001 -2.57404 D61 2.28064 0.00000 0.00000 0.00000 0.00000 2.28064 D62 -0.05601 -0.00001 0.00000 -0.00001 -0.00001 -0.05602 D63 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D64 -0.20722 -0.00000 0.00000 -0.00000 -0.00000 -0.20722 D65 -0.02918 -0.00000 0.00000 -0.00000 -0.00000 -0.02918 D66 2.91832 -0.00000 0.00000 -0.00001 -0.00001 2.91832 D67 -2.85067 -0.00000 0.00000 -0.00000 -0.00000 -2.85067 D68 0.45754 0.00000 0.00000 0.00000 0.00000 0.45754 D69 0.48148 0.00000 0.00000 0.00000 0.00000 0.48148 D70 -2.49350 0.00001 0.00000 0.00001 0.00001 -2.49349 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71520 -0.00000 0.00000 -0.00001 -0.00001 2.71519 D73 2.79719 -0.00000 0.00000 -0.00001 -0.00001 2.79719 D74 -0.24651 -0.00000 0.00000 -0.00000 -0.00000 -0.24651 D75 -0.05565 0.00001 0.00000 0.00002 0.00002 -0.05563 D76 3.06943 0.00001 0.00000 0.00002 0.00002 3.06945 D77 1.28175 0.00001 0.00000 0.00001 0.00001 1.28177 D78 -1.87635 0.00001 0.00000 0.00001 0.00001 -1.87634 D79 -2.67331 0.00001 0.00000 0.00002 0.00002 -2.67329 D80 0.45177 0.00001 0.00000 0.00002 0.00002 0.45179 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D83 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12284 D84 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D85 -2.95991 0.00001 0.00000 0.00001 0.00001 -2.95990 D86 0.18233 0.00001 0.00000 0.00001 0.00001 0.18234 D87 0.19181 0.00001 0.00000 0.00001 0.00001 0.19183 D88 -2.94914 0.00001 0.00000 0.00001 0.00001 -2.94912 D89 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D90 0.02124 -0.00000 0.00000 -0.00000 -0.00000 0.02124 D91 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D92 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12100 D93 3.13414 0.00000 0.00000 0.00000 0.00000 3.13414 D94 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D97 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12528 -0.00000 0.00000 -0.00000 -0.00000 3.12528 D100 -0.01044 0.00000 0.00000 0.00000 0.00000 -0.01043 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D103 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D104 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D110 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044202 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.232635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723321 5.243075 7.313393 2 9 0 -1.080053 8.008566 3.877079 3 9 0 3.941076 9.710058 4.072432 4 8 0 3.115614 5.632840 4.852093 5 1 0 3.285081 5.417846 3.913157 6 7 0 5.204103 7.490448 0.929667 7 7 0 4.351686 6.050144 2.436468 8 7 0 4.957191 7.086605 3.064242 9 7 0 2.066304 7.505526 8.474884 10 7 0 -0.529881 9.405549 15.367335 11 6 0 4.523688 6.341365 1.159593 12 6 0 5.454451 7.932521 2.151489 13 6 0 4.960968 7.155982 4.515492 14 6 0 3.562912 6.917029 5.056031 15 6 0 2.448369 8.029855 4.954681 16 6 0 1.092423 7.556131 4.614514 17 6 0 0.152938 8.429812 4.203771 18 6 0 0.392804 9.848813 4.342687 19 6 0 1.681871 10.262971 4.326484 20 6 0 2.690388 9.393746 4.471730 21 6 0 3.117278 7.539180 6.307442 22 6 0 2.336152 6.872949 7.369714 23 6 0 1.063943 5.467141 8.879663 24 6 0 1.344605 6.721336 9.346935 25 6 0 0.942668 7.282522 10.651504 26 6 0 0.400872 6.472614 11.657705 27 6 0 0.017640 7.014632 12.873739 28 6 0 0.178489 8.386399 13.102256 29 6 0 0.725131 9.205444 12.108101 30 6 0 1.102750 8.652017 10.894825 31 6 0 -0.214932 8.952540 14.360667 32 1 0 4.145485 5.701572 0.375655 33 1 0 5.978325 8.838413 2.416698 34 1 0 0.857315 6.504495 4.712531 35 1 0 -0.448775 10.485972 4.609741 36 1 0 3.761284 8.313152 6.712074 37 1 0 0.505827 4.675082 9.356903 38 1 0 0.284064 5.406015 11.501860 39 1 0 -0.399665 6.380281 13.647252 40 1 0 0.850332 10.267229 12.287194 41 1 0 1.526233 9.280131 10.120444 42 1 0 5.360408 8.121970 4.810070 43 1 0 5.604319 6.366027 4.910802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226385 0.000000 3 F 5.947790 5.305183 0.000000 4 O 2.854539 4.919181 4.232371 0.000000 5 H 3.745830 5.076172 4.344972 0.978030 0.000000 6 N 7.610420 6.960337 4.049553 4.816422 4.108472 7 N 5.598577 5.951014 4.029882 2.745408 1.928227 8 N 5.649054 6.161090 2.988552 2.949788 2.510252 9 N 2.566201 5.593963 5.268426 4.211011 5.162672 10 N 9.341793 11.587936 12.151420 11.751310 12.714319 11 C 6.849639 6.447185 4.491343 4.014877 3.157396 12 C 6.913733 6.758933 3.023238 4.248759 3.759419 13 C 4.687198 6.134199 2.785640 2.416318 2.488478 14 C 3.358854 4.913095 2.985211 1.375066 1.905492 15 C 3.722279 3.689368 2.414461 2.490265 2.933846 16 C 3.610016 2.338410 3.612212 2.801569 3.141960 17 C 4.721351 1.343296 4.000783 4.125630 4.355079 18 C 5.639876 2.402625 3.561253 5.044563 5.308788 19 C 5.841465 3.593401 2.339714 4.875449 5.120192 20 C 5.122337 4.060611 1.350449 3.803933 4.058749 21 C 2.868302 4.872841 3.222828 2.398369 3.203250 22 C 1.742190 5.015833 4.636489 2.912704 3.868537 23 C 1.714114 6.006780 7.027781 4.523066 5.440778 24 C 2.542435 6.120069 6.595035 4.952261 5.915274 25 C 3.988954 7.107136 7.626767 6.409081 7.373550 26 C 4.704645 8.067864 8.974990 7.375052 8.331219 27 C 6.079902 9.117716 10.006082 8.709397 9.670467 28 C 6.765939 9.318293 9.871517 9.180086 10.144100 29 C 6.299681 8.511224 8.670001 8.433716 9.383835 30 C 4.983237 7.377494 7.464622 7.048521 7.997882 31 C 8.196403 10.561493 11.121781 10.607823 11.571284 32 H 7.362698 6.699883 5.456731 4.593894 3.651674 33 H 7.416814 7.255484 2.766153 4.939834 4.603611 34 H 3.017554 2.591062 4.493878 2.424700 2.777382 35 H 6.286153 2.659483 4.490160 6.026317 6.333468 36 H 3.733665 5.618586 2.991886 3.325731 4.055059 37 H 2.445575 6.607239 8.067065 5.293542 6.157135 38 H 4.431847 8.171376 9.332466 7.231080 8.160555 39 H 6.776288 9.928269 11.027539 9.501088 10.452571 40 H 7.123407 8.919528 8.794626 9.049297 9.978427 41 H 4.920996 6.883982 6.526465 6.601847 7.519388 42 H 5.270965 6.508676 2.254027 3.352109 3.524730 43 H 4.700597 6.960412 3.827765 2.595123 2.696889 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186427 1.354617 0.000000 9 N 8.171677 6.618427 6.148802 0.000000 10 N 15.652235 14.223072 13.669366 7.606323 0.000000 11 C 1.355073 1.320910 2.090693 7.804325 15.387908 12 C 1.323235 2.200147 1.340134 7.186598 14.582203 13 C 3.609588 2.432374 1.452912 4.917118 12.368204 14 C 4.477633 2.869802 2.437210 3.778190 11.369551 15 C 4.907725 3.726026 3.279889 3.579486 10.917228 16 C 5.521623 4.199366 4.190492 3.981640 11.030657 17 C 6.092325 5.139617 5.116989 4.770501 11.226909 18 C 6.352888 5.808297 5.486151 5.036531 11.072068 19 C 5.624177 5.333666 4.733950 4.996050 11.292804 20 C 4.742100 4.252279 3.527367 4.469910 11.361535 21 C 5.768680 4.327289 3.756121 2.409043 9.943178 22 C 7.076768 5.392245 5.045055 1.301681 8.865109 23 C 9.188968 7.256991 7.183256 2.307290 7.755077 24 C 9.291805 7.566213 7.256475 1.377053 6.853023 25 C 10.616835 8.979253 8.586113 2.459668 5.377240 26 C 11.798212 10.040848 9.746006 3.737770 4.819727 27 C 13.030221 11.342435 10.983196 4.877287 3.497755 28 C 13.199676 11.688999 11.193176 5.074678 2.582835 29 C 12.163872 10.800385 10.207409 4.229508 3.498243 30 C 10.838575 9.427043 8.867089 2.845873 4.820440 31 C 14.556627 13.094443 12.563510 6.476135 1.147951 32 H 2.151204 2.100231 3.131403 8.554225 16.134714 33 H 2.151207 3.228125 2.128581 7.333628 14.505081 34 H 5.846086 4.194941 4.456982 4.076643 11.129478 35 H 7.380456 6.887969 6.570292 5.490720 10.812018 36 H 6.016211 4.873457 4.030048 2.575406 9.722190 37 H 10.050790 8.035785 8.076364 3.350292 7.718505 38 H 11.845797 9.956997 9.790602 4.092299 5.621448 39 H 13.941724 12.180559 11.882546 5.839570 3.482512 40 H 12.476348 11.272981 10.585155 4.862026 3.483497 41 H 10.059825 8.801108 8.146964 2.479671 5.636772 42 H 3.934562 3.308168 2.069416 4.966083 12.157258 43 H 4.156192 2.791272 2.085136 5.149630 12.498247 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480930 2.536740 0.000000 14 C 4.054221 3.611856 1.517841 0.000000 15 C 4.643344 4.111434 2.696238 1.578246 0.000000 16 C 5.018537 5.023489 3.890445 2.589730 1.476047 17 C 5.721196 5.706592 4.983670 3.826588 2.448026 18 C 6.284782 5.838989 5.305594 4.376506 2.812205 19 C 5.786546 4.939024 4.521238 3.907158 2.443146 20 C 4.862948 3.893423 3.188265 2.690136 1.466974 21 C 5.469286 4.784249 2.599445 1.466864 1.586872 22 C 6.605566 6.170604 3.887975 2.619162 2.680188 23 C 8.504916 8.403748 6.089743 4.792409 4.887701 24 C 8.791104 8.374499 6.050606 4.834360 4.714065 25 C 10.188516 9.645151 7.335761 6.189393 5.939649 26 C 11.279415 10.864535 8.501334 7.333355 7.179678 27 C 12.568969 12.056869 9.711682 8.584582 8.345694 28 C 12.872068 12.163925 9.905481 8.851842 8.465368 29 C 11.937413 11.095987 8.932543 7.938611 7.451374 30 C 10.574340 9.792900 7.603937 6.569178 6.122343 31 C 14.266783 13.499865 11.266988 10.246544 9.819220 32 H 1.080246 3.137533 4.463023 4.870590 5.410045 33 H 3.151433 1.079547 2.875852 4.061036 4.422184 34 H 5.108059 5.452692 4.159715 2.758338 2.217389 35 H 7.335304 6.885579 6.353192 5.387964 3.813783 36 H 5.941317 4.879614 2.757400 2.175084 2.211884 37 H 9.279848 9.328331 7.031529 5.733201 5.865793 38 H 11.216585 10.979325 8.587500 7.388012 7.377961 39 H 13.423210 12.993564 10.617304 9.476244 9.294793 40 H 12.358376 11.374589 9.326121 8.418530 7.831048 41 H 9.895349 8.986167 6.908321 5.948159 5.394315 42 H 4.146883 2.666981 1.086031 2.177929 2.917082 43 H 3.903837 3.176503 1.092793 2.119443 3.567950 16 17 18 19 20 16 C 0.000000 17 C 1.347094 0.000000 18 C 2.412416 1.445821 0.000000 19 C 2.785210 2.390223 1.354062 0.000000 20 C 2.439407 2.727567 2.345769 1.339312 0.000000 21 C 2.639380 3.742455 4.076448 3.661097 2.644142 22 C 3.099149 4.148909 4.668540 4.602346 3.857228 23 C 4.749336 5.609930 6.342999 6.641782 6.123187 24 C 4.812098 5.548972 5.977418 6.153199 5.720185 25 C 6.045043 6.596455 6.832962 7.031030 6.760281 26 C 7.159525 7.710592 8.056567 8.351920 8.087839 27 C 8.346448 8.785750 8.997343 9.293920 9.132225 28 C 8.577085 8.898628 8.883391 9.099223 9.044908 29 C 7.681731 7.962879 7.799104 7.911213 7.887449 30 C 6.375216 6.761784 6.698273 6.787758 6.657845 31 C 9.932101 10.176989 10.076337 10.295626 10.316328 32 H 5.543329 6.167511 6.857082 6.518037 5.703270 33 H 5.508781 6.107021 5.994029 4.912857 3.916896 34 H 1.082045 2.112305 3.396619 3.867179 3.430148 35 H 3.310481 2.180519 1.088827 2.160929 3.326613 36 H 3.477881 4.396061 4.395328 3.717095 2.708070 37 H 5.579856 6.385711 7.205736 7.610040 7.134634 38 H 7.260302 7.900801 8.426390 8.776669 8.432978 39 H 9.230348 9.679116 9.961609 10.309452 10.140000 40 H 8.141172 8.318906 7.968663 8.004023 8.076525 41 H 5.785813 6.133189 5.915280 5.878790 5.768547 42 H 4.309769 5.251677 5.279917 4.283618 2.976725 43 H 4.675610 5.871682 6.293841 5.559964 4.225027 21 22 23 24 25 21 C 0.000000 22 C 1.477310 0.000000 23 C 3.889197 2.423790 0.000000 24 C 3.612444 2.217105 1.367523 0.000000 25 C 4.864739 3.588829 2.539633 1.475935 0.000000 26 C 6.094403 4.721488 3.027896 2.508417 1.400691 27 C 7.280053 5.974100 4.409322 3.779578 2.421935 28 C 7.451427 6.309365 5.209260 4.270211 2.794405 29 C 6.492030 5.521615 4.951011 3.765446 2.422112 30 C 5.132331 4.136758 3.769060 2.486360 1.400124 31 C 8.829250 7.726975 6.620040 5.705080 4.229289 32 H 6.294451 7.318653 9.048150 9.453503 10.878903 33 H 5.001147 6.454520 8.791276 8.601252 9.777048 34 H 2.953260 3.063224 4.299278 4.664994 5.990327 35 H 4.927729 5.331717 6.760859 6.311078 6.978618 36 H 1.085128 2.130182 4.480387 3.913656 4.952364 37 H 4.931728 3.482762 1.080097 2.211517 2.943734 38 H 6.289633 4.841239 2.736396 2.738343 2.162902 39 H 8.220995 6.865487 5.070096 4.653120 3.404468 40 H 6.952606 6.157143 5.890478 4.632794 3.404773 41 H 4.483450 3.743930 4.036352 2.679316 2.147793 42 H 2.759238 4.154269 6.486086 6.218648 7.371801 43 H 3.084195 4.121180 6.097119 6.160412 7.451618 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788614 2.426192 1.399284 0.000000 30 C 2.413383 2.788297 2.407813 1.385972 0.000000 31 C 3.719577 2.453677 1.434884 2.453921 3.720035 32 H 11.912233 13.227447 13.598226 12.713231 11.340913 33 H 11.049941 12.173974 12.166493 11.029689 9.781851 34 H 6.960230 8.220135 8.624956 7.874456 6.549263 35 H 8.154922 8.975602 8.770660 7.696962 6.728514 36 H 6.256134 7.325786 7.326405 6.255519 4.967699 37 H 2.921614 4.252054 5.282869 5.304844 4.305524 38 H 1.084234 2.130888 3.384539 3.872691 3.402244 39 H 2.146552 1.083913 2.157729 3.408182 3.872195 40 H 3.872645 3.408343 2.157132 1.084037 2.147398 41 H 3.392899 3.871560 3.392105 2.144323 1.083296 42 H 8.614376 9.736228 9.781746 8.713264 7.445323 43 H 8.521028 9.748848 10.031024 9.147124 7.829329 31 32 33 34 35 31 C 0.000000 32 H 15.005419 0.000000 33 H 13.454658 4.167125 0.000000 34 H 10.011452 5.501385 6.078056 0.000000 35 H 9.873533 7.869257 6.987954 4.191491 0.000000 36 H 8.644078 6.864267 4.862244 3.962631 5.183199 37 H 6.622220 9.744927 9.769749 5.004047 7.563945 38 H 4.582533 11.780932 11.258158 6.901468 8.593272 39 H 2.675744 14.044726 13.147110 9.023562 9.926516 40 H 2.676282 13.175281 11.214477 8.457762 7.789661 41 H 4.595482 10.706423 8.908644 6.115319 5.976835 42 H 11.090002 5.195999 2.573585 4.785769 6.274970 43 H 11.395335 4.810121 3.531731 4.753160 7.328337 36 37 38 39 40 36 H 0.000000 37 H 5.552357 0.000000 38 H 6.594282 2.276903 0.000000 39 H 8.315419 4.704755 2.453444 0.000000 40 H 6.585896 6.322768 4.956693 4.303559 0.000000 41 H 4.188972 4.778148 4.296518 4.955461 2.475078 42 H 2.492261 7.491440 8.827555 10.691478 8.991679 43 H 3.229961 6.972927 8.524598 10.600641 9.603693 41 42 43 41 H 0.000000 42 H 6.651489 0.000000 43 H 7.229326 1.775662 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258080 0.0643672 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2592639923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2251112925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000087 0.000185 -0.000795 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464422 A.U. after 11 cycles NFock= 11 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 0.000023825 -0.000001278 -0.000017068 2 9 -0.000003574 -0.000002570 -0.000001118 3 9 0.000000530 0.000000585 -0.000002504 4 8 0.000015601 -0.000007291 0.000007278 5 1 -0.000001874 0.000003536 0.000000910 6 7 0.000001150 0.000001035 -0.000001188 7 7 -0.000013948 0.000011625 -0.000001512 8 7 0.000019095 -0.000011531 -0.000001301 9 7 -0.000008207 -0.000005631 -0.000003439 10 7 -0.008284390 0.011918860 0.026491882 11 6 0.000002691 0.000000773 -0.000000272 12 6 0.000002102 -0.000000262 0.000000939 13 6 0.000004173 -0.000003617 0.000021931 14 6 -0.000037194 0.000016295 -0.000053321 15 6 0.000004262 0.000023338 0.000024577 16 6 0.000006335 -0.000007172 -0.000010310 17 6 0.000005866 0.000000252 -0.000006390 18 6 -0.000004723 -0.000000722 -0.000006792 19 6 -0.000002549 0.000002301 0.000000941 20 6 -0.000006250 -0.000003105 0.000003940 21 6 0.000012457 -0.000022962 0.000015243 22 6 -0.000006403 -0.000010245 -0.000023400 23 6 -0.000001525 0.000018408 0.000004067 24 6 -0.000001097 -0.000024265 -0.000005748 25 6 -0.000021157 0.000030610 0.000065572 26 6 0.000063190 -0.000001648 -0.000109524 27 6 0.000032872 0.000322649 0.000046233 28 6 0.000207655 -0.000292989 -0.000653340 29 6 -0.000125209 -0.000201297 0.000234365 30 6 -0.000002570 -0.000085236 -0.000088771 31 6 0.008104446 -0.011666844 -0.025925736 32 1 -0.000000096 0.000002099 -0.000000256 33 1 -0.000003476 0.000003976 -0.000000009 34 1 -0.000001834 0.000001056 0.000010736 35 1 -0.000001145 -0.000002197 0.000005401 36 1 0.000017905 -0.000011068 -0.000005134 37 1 0.000000265 0.000003140 -0.000000549 38 1 0.000005113 -0.000010483 -0.000015115 39 1 -0.000001783 -0.000005248 0.000009954 40 1 -0.000001842 0.000008763 0.000004792 41 1 0.000005277 -0.000007251 -0.000010354 42 1 -0.000009877 0.000008359 -0.000007081 43 1 0.000005913 0.000007251 0.000001475 ------------------------------------------------------------------- Cartesian Forces: Max 0.026491882 RMS 0.003722210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208176 RMS 0.001967036 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329702 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R6 2.59850 -0.00000 0.00000 -0.00000 -0.00000 2.59850 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74561 0.00000 0.00000 0.00001 0.00001 2.74561 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98245 -0.00001 0.00000 -0.00001 -0.00001 2.98244 R22 2.77197 0.00000 0.00000 0.00001 0.00001 2.77198 R23 2.78933 -0.00000 0.00000 -0.00000 -0.00000 2.78932 R24 2.77218 -0.00000 0.00000 -0.00000 -0.00000 2.77218 R25 2.99875 0.00000 0.00000 0.00001 0.00001 2.99876 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73220 -0.00000 0.00000 -0.00000 -0.00000 2.73220 R29 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53093 0.00000 0.00000 0.00000 0.00000 2.53094 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86640 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09509 0.00000 0.00000 0.00001 0.00001 2.09509 A7 2.27734 -0.00000 0.00000 -0.00000 -0.00000 2.27733 A8 1.94935 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89058 -0.00000 0.00000 -0.00001 -0.00001 1.89057 A17 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96298 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87510 -0.00000 0.00000 -0.00000 -0.00000 1.87510 A20 1.90532 0.00000 0.00000 0.00000 0.00000 1.90533 A21 1.97559 -0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00343 0.00001 0.00000 0.00001 0.00001 2.00344 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A25 2.11399 -0.00001 0.00000 -0.00001 -0.00001 2.11398 A26 2.02332 0.00000 0.00000 0.00000 0.00000 2.02332 A27 2.16541 -0.00000 0.00000 -0.00000 -0.00000 2.16541 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A43 2.11166 0.00000 0.00000 0.00000 0.00000 2.11166 A44 2.19297 0.00001 0.00000 0.00002 0.00002 2.19298 A45 2.02677 -0.00001 0.00000 -0.00001 -0.00001 2.02676 A46 2.12885 0.00000 0.00000 0.00000 0.00000 2.12886 A47 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A48 1.94694 0.00000 0.00000 0.00000 0.00000 1.94694 A49 1.99233 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19524 0.00001 0.00000 0.00002 0.00002 2.19526 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10209 -0.00001 0.00000 -0.00001 -0.00001 2.10208 A54 2.24930 -0.00001 0.00000 -0.00002 -0.00002 2.24928 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07285 0.00002 0.00000 0.00003 0.00003 2.07288 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09240 0.00003 0.00000 0.00005 0.00005 2.09245 A69 2.09354 0.00003 0.00000 0.00005 0.00005 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14134 0.00001 0.00000 0.00001 0.00001 3.14135 D1 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D3 -0.00755 0.00000 0.00000 0.00000 0.00000 -0.00755 D4 3.12374 -0.00000 0.00000 -0.00000 -0.00000 3.12374 D5 -0.84807 -0.00001 0.00000 -0.00001 -0.00001 -0.84808 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67875 D7 2.90063 0.00000 0.00000 0.00001 0.00001 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00693 0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13297 D12 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00084 D13 3.11761 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D14 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00407 -0.00000 0.00000 -0.00001 -0.00001 -0.00408 D17 3.13592 -0.00000 0.00000 -0.00001 -0.00001 3.13591 D18 -3.11934 0.00000 0.00000 0.00000 0.00000 -3.11933 D19 0.02066 0.00000 0.00000 0.00000 0.00000 0.02066 D20 -0.84317 0.00001 0.00000 0.00001 0.00001 -0.84316 D21 -2.99768 0.00001 0.00000 0.00001 0.00001 -2.99767 D22 1.21260 0.00001 0.00000 0.00002 0.00002 1.21262 D23 2.26974 0.00000 0.00000 0.00000 0.00000 2.26975 D24 0.11523 0.00000 0.00000 0.00001 0.00001 0.11524 D25 -1.95767 0.00000 0.00000 0.00001 0.00001 -1.95766 D26 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D27 -3.13055 0.00000 0.00000 0.00000 0.00000 -3.13055 D28 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17846 0.00000 0.00000 0.00001 0.00001 1.17846 D31 -1.30512 -0.00000 0.00000 -0.00001 -0.00001 -1.30512 D32 -2.61115 -0.00000 0.00000 -0.00001 -0.00001 -2.61116 D33 -2.99294 0.00000 0.00000 0.00000 0.00000 -2.99294 D34 0.80667 -0.00001 0.00000 -0.00001 -0.00001 0.80666 D35 -0.49936 -0.00001 0.00000 -0.00001 -0.00001 -0.49937 D36 -0.89588 0.00000 0.00000 0.00001 0.00001 -0.89587 D37 2.90373 -0.00001 0.00000 -0.00001 -0.00001 2.90373 D38 1.59770 -0.00001 0.00000 -0.00001 -0.00001 1.59769 D39 -0.03281 -0.00000 0.00000 -0.00000 -0.00000 -0.03281 D40 -2.58432 0.00000 0.00000 0.00000 0.00000 -2.58432 D41 2.44109 0.00000 0.00000 0.00001 0.00001 2.44110 D42 -0.11042 0.00001 0.00000 0.00001 0.00001 -0.11040 D43 0.08253 -0.00001 0.00000 -0.00002 -0.00002 0.08252 D44 2.67931 -0.00001 0.00000 -0.00001 -0.00001 2.67930 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19701 0.00000 0.00000 0.00000 0.00000 0.19701 D47 -2.87314 0.00001 0.00000 0.00001 0.00001 -2.87313 D48 0.28434 0.00001 0.00000 0.00001 0.00001 0.28435 D49 -0.25170 0.00000 0.00000 0.00000 0.00000 -0.25170 D50 2.90578 0.00000 0.00000 0.00000 0.00000 2.90579 D51 2.31255 0.00000 0.00000 0.00000 0.00000 2.31255 D52 -0.81316 0.00000 0.00000 0.00001 0.00001 -0.81315 D53 0.01626 -0.00000 0.00000 -0.00000 -0.00000 0.01626 D54 3.06280 -0.00000 0.00000 -0.00000 -0.00000 3.06279 D55 -2.55537 0.00000 0.00000 0.00000 0.00000 -2.55537 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16957 0.00000 0.00000 0.00000 0.00000 1.16957 D58 -2.06707 -0.00000 0.00000 -0.00000 -0.00000 -2.06707 D59 -0.23739 -0.00001 0.00000 -0.00001 -0.00001 -0.23740 D60 -2.57404 -0.00001 0.00000 -0.00001 -0.00001 -2.57406 D61 2.28064 -0.00001 0.00000 -0.00001 -0.00001 2.28063 D62 -0.05602 -0.00001 0.00000 -0.00001 -0.00001 -0.05603 D63 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D64 -0.20722 -0.00000 0.00000 -0.00000 -0.00000 -0.20723 D65 -0.02918 -0.00000 0.00000 -0.00000 -0.00000 -0.02918 D66 2.91832 -0.00000 0.00000 -0.00001 -0.00001 2.91831 D67 -2.85067 -0.00000 0.00000 -0.00000 -0.00000 -2.85067 D68 0.45754 0.00000 0.00000 0.00000 0.00000 0.45755 D69 0.48148 0.00000 0.00000 0.00000 0.00000 0.48148 D70 -2.49349 0.00000 0.00000 0.00001 0.00001 -2.49348 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71519 -0.00000 0.00000 -0.00001 -0.00001 2.71519 D73 2.79719 -0.00000 0.00000 -0.00001 -0.00001 2.79718 D74 -0.24651 -0.00000 0.00000 -0.00000 -0.00000 -0.24651 D75 -0.05563 0.00001 0.00000 0.00002 0.00002 -0.05561 D76 3.06945 0.00001 0.00000 0.00002 0.00002 3.06947 D77 1.28177 0.00001 0.00000 0.00002 0.00002 1.28178 D78 -1.87634 0.00001 0.00000 0.00002 0.00002 -1.87632 D79 -2.67329 0.00001 0.00000 0.00002 0.00002 -2.67327 D80 0.45179 0.00001 0.00000 0.00002 0.00002 0.45181 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D83 -3.12284 0.00000 0.00000 0.00000 0.00000 -3.12284 D84 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D85 -2.95990 0.00001 0.00000 0.00002 0.00002 -2.95988 D86 0.18234 0.00001 0.00000 0.00002 0.00002 0.18236 D87 0.19183 0.00001 0.00000 0.00002 0.00002 0.19185 D88 -2.94912 0.00001 0.00000 0.00002 0.00002 -2.94910 D89 -3.13226 -0.00000 0.00000 -0.00000 -0.00000 -3.13226 D90 0.02124 -0.00000 0.00000 -0.00000 -0.00000 0.02124 D91 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D92 -3.12100 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D93 3.13414 0.00000 0.00000 0.00000 0.00000 3.13414 D94 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13613 D97 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12528 -0.00000 0.00000 -0.00000 -0.00000 3.12527 D100 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13996 D103 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D104 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D109 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00126 0.00000 0.00000 0.00000 0.00000 0.00127 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044179 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.914140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723500 5.242745 7.312660 2 9 0 -1.079864 8.008475 3.876468 3 9 0 3.941267 9.709948 4.071976 4 8 0 3.115814 5.632679 4.851322 5 1 0 3.285285 5.417764 3.912371 6 7 0 5.204359 7.490627 0.929058 7 7 0 4.351910 6.050198 2.435720 8 7 0 4.957407 7.086602 3.063596 9 7 0 2.066469 7.505126 8.474279 10 7 0 -0.537161 9.415477 15.390714 11 6 0 4.523938 6.341526 1.158873 12 6 0 5.454683 7.932595 2.150924 13 6 0 4.961157 7.155862 4.514854 14 6 0 3.563095 6.916858 5.055360 15 6 0 2.448554 8.029685 4.954095 16 6 0 1.092612 7.555987 4.613885 17 6 0 0.153128 8.429699 4.203198 18 6 0 0.392991 9.848689 4.342223 19 6 0 1.682059 10.262850 4.326059 20 6 0 2.690576 9.393610 4.471247 21 6 0 3.117460 7.538906 6.306824 22 6 0 2.336328 6.872605 7.369057 23 6 0 1.064119 5.466748 8.878966 24 6 0 1.344767 6.720910 9.346321 25 6 0 0.942816 7.282046 10.650965 26 6 0 0.401071 6.472178 11.657116 27 6 0 0.017834 7.014246 12.873245 28 6 0 0.178607 8.385804 13.101868 29 6 0 0.725151 9.204747 12.107858 30 6 0 1.102827 8.651446 10.894425 31 6 0 -0.214966 8.952090 14.360810 32 1 0 4.145747 5.701802 0.374873 33 1 0 5.978550 8.838466 2.416220 34 1 0 0.857503 6.504345 4.711828 35 1 0 -0.448590 10.485826 4.609323 36 1 0 3.761473 8.312845 6.711509 37 1 0 0.506004 4.674664 9.356162 38 1 0 0.284270 5.405572 11.501249 39 1 0 -0.399454 6.379851 13.646744 40 1 0 0.850325 10.266531 12.287030 41 1 0 1.526289 9.279655 10.120103 42 1 0 5.360584 8.121832 4.809511 43 1 0 5.604508 6.365881 4.910110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226426 0.000000 3 F 5.947809 5.305186 0.000000 4 O 2.854605 4.919193 4.232361 0.000000 5 H 3.745900 5.076179 4.344955 0.978028 0.000000 6 N 7.610501 6.960377 4.049534 4.816446 4.108499 7 N 5.598666 5.951031 4.029855 2.745430 1.928253 8 N 5.649116 6.161109 2.988531 2.949801 2.510266 9 N 2.566195 5.593982 5.268432 4.211057 5.162713 10 N 9.368951 11.612581 12.176077 11.778479 12.741474 11 C 6.849735 6.447219 4.491318 4.014905 3.157428 12 C 6.913794 6.758962 3.023219 4.248774 3.759437 13 C 4.687233 6.134201 2.785619 2.416317 2.488477 14 C 3.358894 4.913093 2.985199 1.375066 1.905488 15 C 3.722307 3.689371 2.414459 2.490268 2.933844 16 C 3.610055 2.338414 3.612209 2.801578 3.141964 17 C 4.721387 1.343299 4.000782 4.125638 4.355082 18 C 5.639901 2.402627 3.561256 5.044570 5.308789 19 C 5.841485 3.593404 2.339718 4.875452 5.120188 20 C 5.122357 4.060613 1.350451 3.803930 4.058740 21 C 2.868307 4.872849 3.222829 2.398373 3.203251 22 C 1.742177 5.015849 4.636495 2.912730 3.868560 23 C 1.714140 6.006831 7.027794 4.523151 5.440868 24 C 2.542477 6.120126 6.595064 4.952359 5.915371 25 C 3.989047 7.107231 7.626828 6.409226 7.373693 26 C 4.704744 8.067952 8.974992 7.375189 8.331359 27 C 6.080101 9.117863 10.006122 8.709618 9.670691 28 C 6.766124 9.318483 9.871672 9.180325 10.144336 29 C 6.299849 8.511459 8.670296 8.433994 9.384111 30 C 4.983324 7.377619 7.464783 7.048699 7.998056 31 C 8.197153 10.562191 11.122443 10.608626 11.572083 32 H 7.362805 6.699919 5.456704 4.593924 3.651707 33 H 7.416858 7.255510 2.766140 4.939843 4.603624 34 H 3.017601 2.591067 4.493874 2.424711 2.777393 35 H 6.286168 2.659484 4.490164 6.026324 6.333469 36 H 3.733662 5.618598 2.991882 3.325727 4.055049 37 H 2.445591 6.607293 8.067078 5.293626 6.157228 38 H 4.431950 8.171490 9.332491 7.231234 8.160718 39 H 6.776471 9.928427 11.027583 9.501305 10.452795 40 H 7.123568 8.919753 8.794931 9.049573 9.978702 41 H 4.921104 6.884105 6.526646 6.602050 7.519588 42 H 5.270984 6.508670 2.254004 3.352107 3.524729 43 H 4.700628 6.960414 3.827744 2.595118 2.696888 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186429 1.354617 0.000000 9 N 8.171715 6.618478 6.148836 0.000000 10 N 15.678316 14.249912 13.695685 7.633178 0.000000 11 C 1.355072 1.320911 2.090694 7.804376 15.414577 12 C 1.323236 2.200145 1.340134 7.186623 14.607984 13 C 3.609591 2.432380 1.452915 4.917138 12.394422 14 C 4.477647 2.869815 2.437220 3.778222 11.396260 15 C 4.907746 3.726037 3.279900 3.579503 10.943396 16 C 5.521656 4.199384 4.190509 3.981662 11.056849 17 C 6.092355 5.139628 5.117001 4.770518 11.252056 18 C 6.352906 5.808298 5.486157 5.036537 11.096036 19 C 5.624183 5.333659 4.733949 4.996052 11.316782 20 C 4.742104 4.252270 3.527364 4.469915 11.386550 21 C 5.768696 4.327305 3.756131 2.409063 9.969695 22 C 7.076802 5.392284 5.045081 1.301701 8.892139 23 C 9.189054 7.257093 7.183325 2.307264 7.781994 24 C 9.291890 7.566317 7.256551 1.377064 6.880191 25 C 10.616955 8.979399 8.586228 2.459740 5.404358 26 C 11.798306 10.040982 9.746092 3.737778 4.845931 27 C 13.030372 11.342642 10.983344 4.877373 3.523007 28 C 13.199879 11.689235 11.193380 5.074859 2.609860 29 C 12.164172 10.800686 10.207704 4.229745 3.523490 30 C 10.838755 9.427232 8.867266 2.846008 4.846640 31 C 14.557367 13.095232 12.564257 6.476874 1.174410 32 H 2.151203 2.100232 3.131404 8.554283 16.161574 33 H 2.151207 3.228123 2.128581 7.333638 14.530139 34 H 5.846131 4.194972 4.457006 4.076666 11.156092 35 H 7.380475 6.887972 6.570298 5.490718 10.834753 36 H 6.016203 4.873454 4.030037 2.575424 9.747957 37 H 10.050884 8.035894 8.076437 3.350266 7.744631 38 H 11.845926 9.957161 9.790714 4.092299 5.646416 39 H 13.941882 12.180770 11.882697 5.839641 3.503629 40 H 12.476649 11.273281 10.585453 4.862245 3.504606 41 H 10.060026 8.801321 8.147168 2.479814 5.661768 42 H 3.934557 3.308168 2.069414 4.966089 12.182724 43 H 4.156194 2.791283 2.085136 5.149650 12.524504 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480935 2.536740 0.000000 14 C 4.054236 3.611866 1.517842 0.000000 15 C 4.643362 4.111449 2.696234 1.578241 0.000000 16 C 5.018567 5.023513 3.890443 2.589725 1.476046 17 C 5.721220 5.706613 4.983666 3.826584 2.448027 18 C 6.284793 5.839002 5.305588 4.376501 2.812206 19 C 5.786546 4.939028 4.521228 3.907152 2.443147 20 C 4.862947 3.893425 3.188253 2.690126 1.466972 21 C 5.469305 4.784257 2.599442 1.466867 1.586876 22 C 6.605608 6.170626 3.887986 2.619181 2.680199 23 C 8.505023 8.403809 6.089785 4.792460 4.887731 24 C 8.791209 8.374565 6.050663 4.834431 4.714115 25 C 10.188661 9.645251 7.335860 6.189509 5.939742 26 C 11.279548 10.864599 8.501394 7.333439 7.179728 27 C 12.569170 12.056985 9.711807 8.584736 8.345804 28 C 12.872299 12.164109 9.905672 8.852054 8.465558 29 C 11.937717 11.096278 8.932827 7.938898 7.451658 30 C 10.574530 9.793070 7.604104 6.569353 6.122506 31 C 14.267564 13.500579 11.267721 10.247309 9.819952 32 H 1.080246 3.137532 4.463029 4.870605 5.410063 33 H 3.151432 1.079547 2.875850 4.061041 4.422196 34 H 5.108105 5.452723 4.159717 2.758335 2.217386 35 H 7.335316 6.885591 6.353184 5.387959 3.813783 36 H 5.941314 4.879599 2.757380 2.175078 2.211886 37 H 9.279966 9.328398 7.031571 5.733249 5.865821 38 H 11.216753 10.979418 8.587578 7.388110 7.378030 39 H 13.423418 12.993683 10.617426 9.476394 9.294903 40 H 12.358680 11.374886 9.326410 8.418818 7.831331 41 H 9.895561 8.986360 6.908518 5.948362 5.394500 42 H 4.146881 2.666975 1.086031 2.177928 2.917073 43 H 3.903844 3.176500 1.092793 2.119443 3.567944 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412416 1.445820 0.000000 19 C 2.785210 2.390223 1.354063 0.000000 20 C 2.439404 2.727566 2.345771 1.339315 0.000000 21 C 2.639384 3.742461 4.076456 3.661103 2.644144 22 C 3.099163 4.148923 4.668550 4.602354 3.857234 23 C 4.749384 5.609972 6.343017 6.641792 6.123201 24 C 4.812160 5.549024 5.977447 6.153220 5.720215 25 C 6.045148 6.596545 6.833022 7.031081 6.760346 26 C 7.159607 7.710658 8.056585 8.351916 8.087849 27 C 8.346596 8.785871 8.997397 9.293947 9.132277 28 C 8.577287 8.898814 8.883545 9.099367 9.045068 29 C 7.681997 7.963137 7.799365 7.911488 7.887737 30 C 6.375368 6.761924 6.698404 6.787898 6.658000 31 C 9.932846 10.177695 10.076984 10.296263 10.317004 32 H 5.543361 6.167536 6.857092 6.518036 5.703266 33 H 5.508800 6.107039 5.994040 4.912860 3.916899 34 H 1.082045 2.112306 3.396619 3.867178 3.430144 35 H 3.310480 2.180519 1.088827 2.160931 3.326615 36 H 3.477884 4.396070 4.395339 3.717102 2.708070 37 H 5.579904 6.385753 7.205754 7.610049 7.134647 38 H 7.260406 7.900892 8.426433 8.776691 8.433011 39 H 9.230498 9.679244 9.961672 10.309487 10.140057 40 H 8.141432 8.319157 7.968922 8.004302 8.076817 41 H 5.785978 6.133331 5.915409 5.878935 5.768719 42 H 4.309761 5.251666 5.279903 4.283600 2.976707 43 H 4.675608 5.871679 6.293835 5.559954 4.225014 21 22 23 24 25 21 C 0.000000 22 C 1.477316 0.000000 23 C 3.889211 2.423794 0.000000 24 C 3.612492 2.217155 1.367519 0.000000 25 C 4.864834 3.588933 2.539686 1.475986 0.000000 26 C 6.094448 4.721548 3.027976 2.508427 1.400612 27 C 7.280167 5.974242 4.409505 3.779682 2.421949 28 C 7.451624 6.309568 5.209407 4.270355 2.794498 29 C 6.492316 5.521868 4.951090 3.765563 2.422127 30 C 5.132501 4.136910 3.769068 2.486389 1.400047 31 C 8.829997 7.727741 6.620747 5.705790 4.229948 32 H 6.294471 7.318700 9.048274 9.453620 10.879062 33 H 5.001149 6.454532 8.791314 8.601295 9.777120 34 H 2.953259 3.063234 4.299342 4.665067 5.990446 35 H 4.927734 5.331723 6.760864 6.311091 6.978657 36 H 1.085128 2.130188 4.480386 3.913689 4.952443 37 H 4.931738 3.482760 1.080094 2.211502 2.943766 38 H 6.289684 4.841296 2.736472 2.738336 2.162827 39 H 8.221101 6.865614 5.070257 4.653199 3.404458 40 H 6.952891 6.157386 5.890546 4.632890 3.404764 41 H 4.483650 3.744103 4.036370 2.679340 2.147719 42 H 2.759231 4.154271 6.486104 6.218682 7.371872 43 H 3.084187 4.121188 6.097162 6.160471 7.451721 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788392 2.425780 1.399083 0.000000 30 C 2.413165 2.788075 2.407810 1.386075 0.000000 31 C 3.720138 2.454034 1.435450 2.454272 3.720591 32 H 11.912392 13.227679 13.598472 12.713538 11.341108 33 H 11.049966 12.174042 12.166647 11.029969 9.782004 34 H 6.960344 8.220327 8.625170 7.874704 6.549407 35 H 8.154917 8.975624 8.770791 7.697198 6.728622 36 H 6.256148 7.325858 7.326591 6.255824 4.967881 37 H 2.921721 4.252273 5.282997 5.304857 4.305489 38 H 1.084244 2.131008 3.384512 3.872477 3.402053 39 H 2.146621 1.083922 2.157520 3.407777 3.871982 40 H 3.872433 3.407938 2.156919 1.084046 2.147465 41 H 3.392705 3.871344 3.392070 2.144436 1.083301 42 H 8.614396 9.736300 9.781909 8.713542 7.445479 43 H 8.521100 9.748991 10.031220 9.147397 7.829493 31 32 33 34 35 31 C 0.000000 32 H 15.006220 0.000000 33 H 13.455326 4.167125 0.000000 34 H 10.012218 5.501436 6.078080 0.000000 35 H 9.874129 7.869269 6.987963 4.191490 0.000000 36 H 8.644797 6.864267 4.862223 3.962630 5.183210 37 H 6.622890 9.745065 9.769790 5.004111 7.563950 38 H 4.583024 11.781129 11.258212 6.901605 8.593295 39 H 2.675881 14.044969 13.147181 9.023756 9.926551 40 H 2.676409 13.175585 11.214765 8.458002 7.789894 41 H 4.595963 10.706637 8.908820 6.115477 5.976929 42 H 11.090690 5.195997 2.573575 4.785765 6.274954 43 H 11.396074 4.810131 3.531724 4.753161 7.328330 36 37 38 39 40 36 H 0.000000 37 H 5.552353 0.000000 38 H 6.594300 2.277014 0.000000 39 H 8.315483 4.704955 2.453537 0.000000 40 H 6.586206 6.322777 4.956489 4.303144 0.000000 41 H 4.189186 4.778129 4.296358 4.955254 2.475162 42 H 2.492235 7.491458 8.827592 10.691548 8.991966 43 H 3.229936 6.972972 8.524684 10.600779 9.603972 41 42 43 41 H 0.000000 42 H 6.651673 0.000000 43 H 7.229521 1.775664 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257262 0.0643103 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3877637983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3536213314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000088 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2160 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452153 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003237 -0.000007068 0.000027705 2 9 0.000003545 -0.000000308 0.000000934 3 9 -0.000004356 -0.000001286 -0.000001625 4 8 0.000010719 -0.000005636 0.000015383 5 1 -0.000001713 0.000000955 -0.000002799 6 7 0.000001530 0.000001527 0.000000894 7 7 -0.000015142 0.000009854 0.000000545 8 7 0.000016208 -0.000011044 0.000000840 9 7 -0.000008446 0.000013214 -0.000004458 10 7 0.009138150 -0.013148898 -0.029213116 11 6 0.000001878 0.000000179 0.000000286 12 6 0.000003137 0.000001175 -0.000000273 13 6 0.000007657 -0.000003854 0.000020548 14 6 -0.000037354 0.000014955 -0.000059799 15 6 0.000007930 0.000013570 0.000034993 16 6 0.000000076 -0.000008573 -0.000009306 17 6 0.000001208 -0.000005675 -0.000008973 18 6 -0.000002706 0.000005014 -0.000006078 19 6 -0.000002309 -0.000008959 0.000000306 20 6 -0.000002517 0.000013386 0.000002002 21 6 0.000010838 -0.000015052 0.000015584 22 6 -0.000010721 0.000028698 0.000021472 23 6 -0.000005625 -0.000018414 -0.000009453 24 6 0.000013131 0.000021323 0.000011109 25 6 0.000016103 -0.000033457 -0.000075504 26 6 -0.000036900 -0.000006704 0.000133273 27 6 -0.000049884 -0.000356495 -0.000056444 28 6 -0.000225270 0.000318781 0.000722516 29 6 0.000146282 0.000217721 -0.000254511 30 6 -0.000031727 0.000098707 0.000085004 31 6 -0.008945401 0.012864805 0.028587886 32 1 -0.000000029 0.000002043 -0.000000083 33 1 -0.000003259 0.000003872 -0.000000191 34 1 -0.000002965 0.000000819 0.000008235 35 1 -0.000000378 -0.000002922 0.000006114 36 1 0.000016270 -0.000012492 -0.000002001 37 1 -0.000001100 -0.000003558 -0.000001192 38 1 -0.000003762 0.000009041 0.000015746 39 1 0.000007219 0.000001615 -0.000009484 40 1 -0.000002298 -0.000011499 -0.000005417 41 1 -0.000001269 0.000005607 0.000014008 42 1 -0.000009321 0.000007498 -0.000006661 43 1 0.000005803 0.000007537 0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213116 RMS 0.004104824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313339 RMS 0.002169231 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329762 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59850 0.00000 0.00000 0.00000 0.00000 2.59850 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74561 -0.00000 0.00000 -0.00000 -0.00000 2.74561 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R22 2.77198 -0.00000 0.00000 -0.00000 -0.00000 2.77198 R23 2.78932 0.00000 0.00000 0.00001 0.00001 2.78933 R24 2.77218 0.00000 0.00000 0.00001 0.00001 2.77218 R25 2.99876 -0.00000 0.00000 -0.00001 -0.00001 2.99875 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73220 0.00000 0.00000 0.00000 0.00000 2.73221 R29 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55880 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53094 -0.00000 0.00000 -0.00001 -0.00001 2.53093 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86639 0.00000 0.00000 0.00000 0.00000 1.86639 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A7 2.27733 0.00000 0.00000 0.00000 0.00000 2.27734 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89057 0.00000 0.00000 0.00000 0.00000 1.89057 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96298 A19 1.87510 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A21 1.97559 -0.00000 0.00000 -0.00000 -0.00000 1.97559 A22 2.00344 0.00000 0.00000 0.00000 0.00000 2.00344 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11366 0.00001 0.00000 0.00001 0.00001 2.11366 A25 2.11398 -0.00000 0.00000 -0.00000 -0.00000 2.11397 A26 2.02332 -0.00001 0.00000 -0.00001 -0.00001 2.02331 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09276 0.00000 0.00000 0.00000 0.00000 2.09277 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11421 0.00000 0.00000 0.00001 0.00001 2.11421 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A43 2.11166 -0.00000 0.00000 -0.00000 -0.00000 2.11166 A44 2.19298 -0.00001 0.00000 -0.00001 -0.00001 2.19298 A45 2.02676 0.00000 0.00000 0.00000 0.00000 2.02676 A46 2.12886 -0.00001 0.00000 -0.00001 -0.00001 2.12885 A47 1.92570 0.00000 0.00000 0.00001 0.00001 1.92570 A48 1.94694 0.00001 0.00000 0.00001 0.00001 1.94695 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19526 -0.00001 0.00000 -0.00002 -0.00002 2.19524 A51 2.09550 0.00000 0.00000 0.00001 0.00001 2.09550 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10208 0.00001 0.00000 0.00001 0.00001 2.10209 A54 2.24928 0.00001 0.00000 0.00002 0.00002 2.24930 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20787 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07288 -0.00002 0.00000 -0.00003 -0.00003 2.07285 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09245 -0.00003 0.00000 -0.00005 -0.00005 2.09240 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10779 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14163 -0.00001 0.00000 -0.00001 -0.00001 3.14163 A77 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D1 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D3 -0.00755 0.00000 0.00000 0.00000 0.00000 -0.00755 D4 3.12374 -0.00000 0.00000 -0.00000 -0.00000 3.12374 D5 -0.84808 -0.00001 0.00000 -0.00001 -0.00001 -0.84809 D6 1.67875 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90064 0.00000 0.00000 0.00000 0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D10 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13297 0.00000 0.00000 0.00000 0.00000 -3.13297 D12 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D13 3.11761 -0.00000 0.00000 -0.00000 -0.00000 3.11761 D14 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D17 3.13591 -0.00000 0.00000 -0.00001 -0.00001 3.13591 D18 -3.11933 0.00000 0.00000 0.00000 0.00000 -3.11933 D19 0.02066 0.00000 0.00000 0.00000 0.00000 0.02066 D20 -0.84316 0.00001 0.00000 0.00001 0.00001 -0.84314 D21 -2.99767 0.00001 0.00000 0.00001 0.00001 -2.99765 D22 1.21262 0.00001 0.00000 0.00001 0.00001 1.21263 D23 2.26975 0.00000 0.00000 0.00001 0.00001 2.26975 D24 0.11524 0.00000 0.00000 0.00001 0.00001 0.11524 D25 -1.95766 0.00000 0.00000 0.00000 0.00000 -1.95766 D26 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00363 D27 -3.13055 0.00000 0.00000 0.00000 0.00000 -3.13054 D28 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17846 0.00000 0.00000 0.00001 0.00001 1.17847 D31 -1.30512 -0.00001 0.00000 -0.00001 -0.00001 -1.30513 D32 -2.61116 -0.00001 0.00000 -0.00001 -0.00001 -2.61117 D33 -2.99294 0.00000 0.00000 0.00000 0.00000 -2.99293 D34 0.80666 -0.00001 0.00000 -0.00001 -0.00001 0.80665 D35 -0.49937 -0.00001 0.00000 -0.00001 -0.00001 -0.49939 D36 -0.89587 0.00000 0.00000 0.00001 0.00001 -0.89586 D37 2.90373 -0.00000 0.00000 -0.00001 -0.00001 2.90372 D38 1.59769 -0.00001 0.00000 -0.00001 -0.00001 1.59768 D39 -0.03281 -0.00001 0.00000 -0.00001 -0.00001 -0.03282 D40 -2.58432 -0.00000 0.00000 -0.00000 -0.00000 -2.58432 D41 2.44110 0.00000 0.00000 0.00000 0.00000 2.44110 D42 -0.11040 0.00001 0.00000 0.00001 0.00001 -0.11039 D43 0.08252 -0.00001 0.00000 -0.00001 -0.00001 0.08250 D44 2.67930 -0.00001 0.00000 -0.00001 -0.00001 2.67929 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19701 0.00000 0.00000 0.00000 0.00000 0.19702 D47 -2.87313 0.00000 0.00000 0.00000 0.00000 -2.87313 D48 0.28435 0.00000 0.00000 0.00001 0.00001 0.28435 D49 -0.25170 0.00000 0.00000 0.00000 0.00000 -0.25169 D50 2.90579 0.00000 0.00000 0.00000 0.00000 2.90579 D51 2.31255 0.00000 0.00000 0.00001 0.00001 2.31256 D52 -0.81315 0.00001 0.00000 0.00001 0.00001 -0.81314 D53 0.01626 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D54 3.06279 -0.00000 0.00000 -0.00001 -0.00001 3.06279 D55 -2.55537 0.00000 0.00000 0.00000 0.00000 -2.55537 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16957 0.00000 0.00000 0.00000 0.00000 1.16958 D58 -2.06707 -0.00000 0.00000 -0.00000 -0.00000 -2.06707 D59 -0.23740 -0.00000 0.00000 -0.00000 -0.00000 -0.23740 D60 -2.57406 -0.00001 0.00000 -0.00001 -0.00001 -2.57407 D61 2.28063 0.00000 0.00000 0.00000 0.00000 2.28063 D62 -0.05603 -0.00001 0.00000 -0.00001 -0.00001 -0.05604 D63 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D64 -0.20723 -0.00000 0.00000 -0.00000 -0.00000 -0.20723 D65 -0.02918 -0.00000 0.00000 -0.00000 -0.00000 -0.02918 D66 2.91831 -0.00000 0.00000 -0.00001 -0.00001 2.91830 D67 -2.85067 -0.00000 0.00000 -0.00000 -0.00000 -2.85068 D68 0.45755 0.00000 0.00000 0.00000 0.00000 0.45755 D69 0.48148 0.00000 0.00000 0.00000 0.00000 0.48149 D70 -2.49348 0.00001 0.00000 0.00001 0.00001 -2.49347 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71519 -0.00000 0.00000 -0.00001 -0.00001 2.71518 D73 2.79718 -0.00000 0.00000 -0.00001 -0.00001 2.79718 D74 -0.24651 -0.00000 0.00000 -0.00000 -0.00000 -0.24652 D75 -0.05561 0.00001 0.00000 0.00002 0.00002 -0.05559 D76 3.06947 0.00001 0.00000 0.00002 0.00002 3.06949 D77 1.28178 0.00001 0.00000 0.00001 0.00001 1.28180 D78 -1.87632 0.00001 0.00000 0.00001 0.00001 -1.87631 D79 -2.67327 0.00001 0.00000 0.00002 0.00002 -2.67325 D80 0.45181 0.00001 0.00000 0.00002 0.00002 0.45183 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D83 -3.12284 0.00000 0.00000 0.00000 0.00000 -3.12284 D84 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D85 -2.95988 0.00001 0.00000 0.00001 0.00001 -2.95987 D86 0.18236 0.00001 0.00000 0.00001 0.00001 0.18237 D87 0.19185 0.00001 0.00000 0.00001 0.00001 0.19186 D88 -2.94910 0.00001 0.00000 0.00001 0.00001 -2.94909 D89 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D90 0.02124 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00869 0.00000 0.00000 0.00000 0.00000 0.00870 D92 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12100 D93 3.13414 0.00000 0.00000 0.00000 0.00000 3.13414 D94 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13613 D97 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12527 -0.00000 0.00000 -0.00000 -0.00000 3.12527 D100 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D103 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D104 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044205 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.231690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723343 5.243060 7.313403 2 9 0 -1.080052 8.008589 3.877110 3 9 0 3.941084 9.710052 4.072435 4 8 0 3.115603 5.632833 4.852081 5 1 0 3.285055 5.417844 3.913142 6 7 0 5.204117 7.490451 0.929662 7 7 0 4.351654 6.050160 2.436449 8 7 0 4.957194 7.086595 3.064233 9 7 0 2.066307 7.505522 8.474880 10 7 0 -0.529903 9.405554 15.367322 11 6 0 4.523669 6.341386 1.159577 12 6 0 5.454474 7.932507 2.151489 13 6 0 4.960966 7.155963 4.515485 14 6 0 3.562904 6.917022 5.056016 15 6 0 2.448377 8.029856 4.954694 16 6 0 1.092426 7.556140 4.614531 17 6 0 0.152944 8.429827 4.203794 18 6 0 0.392816 9.848827 4.342720 19 6 0 1.681884 10.262977 4.326514 20 6 0 2.690399 9.393748 4.471747 21 6 0 3.117295 7.539162 6.307444 22 6 0 2.336165 6.872939 7.369716 23 6 0 1.063961 5.467132 8.879671 24 6 0 1.344612 6.721332 9.346935 25 6 0 0.942665 7.282524 10.651498 26 6 0 0.400909 6.472609 11.657717 27 6 0 0.017665 7.014632 12.873745 28 6 0 0.178469 8.386409 13.102241 29 6 0 0.725074 9.205459 12.108070 30 6 0 1.102698 8.652028 10.894797 31 6 0 -0.214958 8.952552 14.360649 32 1 0 4.145445 5.701613 0.375632 33 1 0 5.978367 8.838386 2.416707 34 1 0 0.857310 6.504506 4.712552 35 1 0 -0.448758 10.485986 4.609792 36 1 0 3.761326 8.313116 6.712069 37 1 0 0.505846 4.675073 9.356913 38 1 0 0.284140 5.406004 11.501889 39 1 0 -0.399608 6.380278 13.647272 40 1 0 0.850240 10.267250 12.287146 41 1 0 1.526155 9.280144 10.120404 42 1 0 5.360412 8.121949 4.810065 43 1 0 5.604307 6.366001 4.910792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226403 0.000000 3 F 5.947795 5.305180 0.000000 4 O 2.854543 4.919178 4.232374 0.000000 5 H 3.745834 5.076162 4.344974 0.978030 0.000000 6 N 7.610434 6.960366 4.049556 4.816431 4.108485 7 N 5.598582 5.950998 4.029867 2.745408 1.928232 8 N 5.649058 6.161102 2.988558 2.949793 2.510263 9 N 2.566201 5.593938 5.268422 4.211017 5.162675 10 N 9.341792 11.587888 12.151416 11.751316 12.714322 11 C 6.849651 6.447188 4.491331 4.014883 3.157406 12 C 6.913742 6.758964 3.023252 4.248767 3.759432 13 C 4.687190 6.134198 2.785646 2.416317 2.488484 14 C 3.358859 4.913083 2.985208 1.375067 1.905492 15 C 3.722286 3.689370 2.414460 2.490269 2.933848 16 C 3.610028 2.338410 3.612210 2.801569 3.141955 17 C 4.721367 1.343295 4.000780 4.125628 4.355071 18 C 5.639889 2.402625 3.561253 5.044564 5.308785 19 C 5.841472 3.593400 2.339715 4.875450 5.120191 20 C 5.122345 4.060611 1.350448 3.803937 4.058753 21 C 2.868299 4.872844 3.222834 2.398369 3.203251 22 C 1.742190 5.015829 4.636490 2.912709 3.868540 23 C 1.714114 6.006781 7.027783 4.523071 5.440782 24 C 2.542434 6.120050 6.595033 4.952266 5.915277 25 C 3.988953 7.107102 7.626761 6.409086 7.373552 26 C 4.704645 8.067858 8.974986 7.375056 8.331223 27 C 6.079902 9.117696 10.006076 8.709402 9.670470 28 C 6.765938 9.318244 9.871509 9.180091 10.144102 29 C 6.299680 8.511150 8.669992 8.433721 9.383836 30 C 4.983235 7.377421 7.464614 7.048527 7.997883 31 C 8.196402 10.561441 11.121773 10.607828 11.571286 32 H 7.362711 6.699873 5.456711 4.593899 3.651680 33 H 7.416821 7.255524 2.766182 4.939842 4.603624 34 H 3.017563 2.591062 4.493878 2.424700 2.777379 35 H 6.286159 2.659483 4.490160 6.026314 6.333462 36 H 3.733661 5.618601 2.991891 3.325723 4.055050 37 H 2.445576 6.607242 8.067068 5.293547 6.157139 38 H 4.431847 8.171397 9.332462 7.231083 8.160558 39 H 6.776288 9.928267 11.027534 9.501093 10.452575 40 H 7.123406 8.919434 8.794616 9.049303 9.978428 41 H 4.920994 6.883886 6.526456 6.601852 7.519388 42 H 5.270956 6.508674 2.254033 3.352109 3.524736 43 H 4.700577 6.960406 3.827771 2.595117 2.696894 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186428 1.354617 0.000000 9 N 8.171683 6.618425 6.148807 0.000000 10 N 15.652240 14.223071 13.669374 7.606324 0.000000 11 C 1.355073 1.320910 2.090693 7.804326 15.387908 12 C 1.323235 2.200146 1.340134 7.186604 14.582211 13 C 3.609588 2.432376 1.452913 4.917119 12.368212 14 C 4.477633 2.869793 2.437211 3.778196 11.369559 15 C 4.907743 3.726019 3.279900 3.579471 10.917212 16 C 5.521647 4.199356 4.190504 3.981621 11.030630 17 C 6.092349 5.139601 5.117000 4.770480 11.226873 18 C 6.352914 5.808282 5.486165 5.036507 11.072025 19 C 5.624200 5.333652 4.733964 4.996027 11.292768 20 C 4.742118 4.252269 3.527380 4.469895 11.361515 21 C 5.768686 4.327282 3.756123 2.409043 9.943182 22 C 7.076777 5.392244 5.045060 1.301681 8.865110 23 C 9.188980 7.256994 7.183261 2.307290 7.755074 24 C 9.291813 7.566213 7.256479 1.377053 6.853022 25 C 10.616841 8.979252 8.586118 2.459668 5.377239 26 C 11.798219 10.040848 9.746007 3.737767 4.819725 27 C 13.030227 11.342435 10.983198 4.877286 3.497751 28 C 13.199680 11.688997 11.193182 5.074678 2.582835 29 C 12.163876 10.800382 10.207419 4.229510 3.498247 30 C 10.838579 9.427040 8.867098 2.845876 4.820443 31 C 14.556631 13.094440 12.563516 6.476135 1.147951 32 H 2.151204 2.100232 3.131403 8.554223 16.134708 33 H 2.151207 3.228125 2.128581 7.333635 14.505092 34 H 5.846116 4.194939 4.456997 4.076619 11.129446 35 H 7.380486 6.887955 6.570306 5.490685 10.811954 36 H 6.016199 4.873437 4.030032 2.575423 9.722215 37 H 10.050804 8.035791 8.076370 3.350293 7.718499 38 H 11.845804 9.956998 9.790599 4.092294 5.621444 39 H 13.941730 12.180560 11.882547 5.839567 3.482505 40 H 12.476350 11.272976 10.585167 4.862029 3.483503 41 H 10.059828 8.801103 8.146977 2.479676 5.636776 42 H 3.934557 3.308165 2.069413 4.966084 12.157267 43 H 4.156193 2.791285 2.085136 5.149629 12.498257 11 12 13 14 15 11 C 0.000000 12 C 2.093312 0.000000 13 C 3.480931 2.536740 0.000000 14 C 4.054216 3.611859 1.517842 0.000000 15 C 4.643348 4.111455 2.696237 1.578238 0.000000 16 C 5.018542 5.023514 3.890444 2.589719 1.476049 17 C 5.721196 5.706620 4.983669 3.826577 2.448028 18 C 6.284782 5.839021 5.305597 4.376498 2.812206 19 C 5.786545 4.939055 4.521241 3.907151 2.443144 20 C 4.862948 3.893448 3.188270 2.690131 1.466975 21 C 5.469286 4.784254 2.599438 1.466866 1.586872 22 C 6.605570 6.170611 3.887971 2.619168 2.680183 23 C 8.504925 8.403756 6.089739 4.792414 4.887699 24 C 8.791108 8.374506 6.050605 4.834366 4.714054 25 C 10.188518 9.645158 7.335763 6.189400 5.939634 26 C 11.279420 10.864538 8.501327 7.333360 7.179669 27 C 12.568973 12.056872 9.711679 8.584587 8.345682 28 C 12.872067 12.163932 9.905486 8.851849 8.465349 29 C 11.937409 11.095996 8.932556 7.938619 7.451349 30 C 10.574337 9.792910 7.603950 6.569187 6.122317 31 C 14.266782 13.499872 11.266995 10.246551 9.819201 32 H 1.080246 3.137533 4.463025 4.870582 5.410043 33 H 3.151433 1.079547 2.875851 4.061041 4.422209 34 H 5.108075 5.452720 4.159714 2.758329 2.217390 35 H 7.335306 6.885612 6.353192 5.387954 3.813780 36 H 5.941301 4.879601 2.757375 2.175077 2.211886 37 H 9.279861 9.328340 7.031524 5.733206 5.865793 38 H 11.216593 10.979324 8.587484 7.388013 7.377959 39 H 13.423215 12.993565 10.617296 9.476248 9.294786 40 H 12.358369 11.374601 9.326140 8.418540 7.831017 41 H 9.895343 8.986180 6.908342 5.948169 5.394281 42 H 4.146879 2.666976 1.086031 2.177929 2.917079 43 H 3.903845 3.176499 1.092793 2.119444 3.567946 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445822 0.000000 19 C 2.785208 2.390221 1.354061 0.000000 20 C 2.439408 2.727567 2.345770 1.339311 0.000000 21 C 2.639382 3.742460 4.076455 3.661101 2.644147 22 C 3.099145 4.148906 4.668536 4.602339 3.857225 23 C 4.749335 5.609933 6.342998 6.641777 6.123186 24 C 4.812083 5.548957 5.977400 6.153180 5.720175 25 C 6.045020 6.596428 6.832930 7.031002 6.760264 26 C 7.159518 7.710587 8.056556 8.351905 8.087829 27 C 8.346434 8.785734 8.997322 9.293898 9.132210 28 C 8.577056 8.898589 8.883345 9.099184 9.044885 29 C 7.681687 7.962820 7.799037 7.911159 7.887419 30 C 6.375171 6.761725 6.698207 6.787706 6.657815 31 C 9.932071 10.176949 10.076289 10.295586 10.316304 32 H 5.543326 6.167499 6.857069 6.518024 5.703261 33 H 5.508812 6.107058 5.994073 4.912901 3.916932 34 H 1.082045 2.112304 3.396618 3.867177 3.430150 35 H 3.310478 2.180520 1.088827 2.160929 3.326612 36 H 3.477888 4.396076 4.395348 3.717110 2.708079 37 H 5.579858 6.385715 7.205737 7.610037 7.134635 38 H 7.260310 7.900817 8.426398 8.776667 8.432975 39 H 9.230343 9.679114 9.961600 10.309438 10.139990 40 H 8.141118 8.318830 7.968578 8.003957 8.076488 41 H 5.785754 6.133108 5.915192 5.878722 5.768508 42 H 4.309766 5.251674 5.279918 4.283619 2.976727 43 H 4.675605 5.871677 6.293841 5.559965 4.225030 21 22 23 24 25 21 C 0.000000 22 C 1.477309 0.000000 23 C 3.889196 2.423790 0.000000 24 C 3.612444 2.217104 1.367523 0.000000 25 C 4.864740 3.588829 2.539632 1.475935 0.000000 26 C 6.094400 4.721485 3.027897 2.508416 1.400691 27 C 7.280052 5.974098 4.409322 3.779578 2.421935 28 C 7.451429 6.309364 5.209258 4.270211 2.794405 29 C 6.492036 5.521617 4.951009 3.765446 2.422112 30 C 5.132336 4.136760 3.769057 2.486360 1.400124 31 C 8.829252 7.726975 6.620038 5.705079 4.229288 32 H 6.294447 7.318655 9.048160 9.453505 10.878902 33 H 5.001155 6.454527 8.791283 8.601259 9.777055 34 H 2.953257 3.063214 4.299271 4.664974 5.990299 35 H 4.927730 5.331705 6.760849 6.311047 6.978570 36 H 1.085128 2.130187 4.480391 3.913668 4.952381 37 H 4.931727 3.482762 1.080097 2.211516 2.943732 38 H 6.289625 4.841234 2.736399 2.738342 2.162901 39 H 8.220992 6.865484 5.070098 4.653120 3.404468 40 H 6.952614 6.157145 5.890475 4.632795 3.404773 41 H 4.483460 3.743933 4.036348 2.679316 2.147792 42 H 2.759232 4.154265 6.486081 6.218646 7.371803 43 H 3.084181 4.121171 6.097107 6.160407 7.451620 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788614 2.426192 1.399284 0.000000 30 C 2.413383 2.788297 2.407813 1.385972 0.000000 31 C 3.719576 2.453676 1.434884 2.453922 3.720035 32 H 11.912238 13.227449 13.598220 12.713220 11.340903 33 H 11.049941 12.173976 12.166501 11.029703 9.781865 34 H 6.960218 8.220116 8.624921 7.874409 6.549215 35 H 8.154898 8.975565 8.770594 7.696869 6.728425 36 H 6.256141 7.325798 7.326427 6.255552 4.967733 37 H 2.921617 4.252054 5.282866 5.304839 4.305518 38 H 1.084234 2.130888 3.384539 3.872691 3.402244 39 H 2.146552 1.083913 2.157729 3.408182 3.872195 40 H 3.872645 3.408343 2.157132 1.084037 2.147398 41 H 3.392899 3.871560 3.392105 2.144324 1.083296 42 H 8.614368 9.736223 9.781752 8.713279 7.445339 43 H 8.521016 9.748842 10.031032 9.147144 7.829349 31 32 33 34 35 31 C 0.000000 32 H 15.005412 0.000000 33 H 13.454667 4.167125 0.000000 34 H 10.011416 5.501395 6.078086 0.000000 35 H 9.873464 7.869246 6.988000 4.191486 0.000000 36 H 8.644101 6.864250 4.862233 3.962632 5.183217 37 H 6.622216 9.744941 9.769755 5.004043 7.563936 38 H 4.582533 11.780944 11.258152 6.901472 8.593273 39 H 2.675742 14.044733 13.147108 9.023553 9.926495 40 H 2.676283 13.175264 11.214496 8.457705 7.789545 41 H 4.595483 10.706407 8.908664 6.115258 5.976719 42 H 11.090009 5.195995 2.573579 4.785766 6.274969 43 H 11.395345 4.810132 3.531723 4.753153 7.328334 36 37 38 39 40 36 H 0.000000 37 H 5.552361 0.000000 38 H 6.594278 2.276913 0.000000 39 H 8.315424 4.704758 2.453445 0.000000 40 H 6.585936 6.322762 4.956694 4.303559 0.000000 41 H 4.189019 4.778141 4.296518 4.955461 2.475078 42 H 2.492236 7.491435 8.827536 10.691468 8.991703 43 H 3.229928 6.972914 8.524572 10.600627 9.603723 41 42 43 41 H 0.000000 42 H 6.651515 0.000000 43 H 7.229358 1.775664 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258084 0.0643674 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2593948601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2252421464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3131 2948. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464423 A.U. after 11 cycles NFock= 11 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 0.000024044 -0.000001358 -0.000016947 2 9 -0.000003530 -0.000002593 -0.000001296 3 9 0.000000545 0.000000686 -0.000002430 4 8 0.000014777 -0.000006673 0.000005984 5 1 -0.000001952 0.000003545 0.000000878 6 7 0.000000799 0.000001227 -0.000001169 7 7 -0.000012833 0.000010945 -0.000001512 8 7 0.000017727 -0.000010775 -0.000001227 9 7 -0.000007813 -0.000005773 -0.000003270 10 7 -0.008284694 0.011918981 0.026491726 11 6 0.000002235 0.000001083 -0.000000300 12 6 0.000002616 -0.000000548 0.000000901 13 6 0.000003632 -0.000003125 0.000020188 14 6 -0.000034662 0.000014223 -0.000049612 15 6 0.000003472 0.000022985 0.000024079 16 6 0.000006070 -0.000006572 -0.000009764 17 6 0.000005631 0.000000342 -0.000005964 18 6 -0.000004610 -0.000000828 -0.000006202 19 6 -0.000002504 0.000002400 0.000000704 20 6 -0.000005773 -0.000003523 0.000003399 21 6 0.000012362 -0.000021884 0.000013376 22 6 -0.000006202 -0.000010673 -0.000023372 23 6 -0.000001702 0.000018500 0.000004010 24 6 -0.000001349 -0.000024179 -0.000005858 25 6 -0.000021043 0.000030581 0.000065621 26 6 0.000062598 -0.000001546 -0.000109769 27 6 0.000033383 0.000322597 0.000046410 28 6 0.000207245 -0.000292859 -0.000653532 29 6 -0.000125624 -0.000201178 0.000234221 30 6 -0.000001839 -0.000085389 -0.000088492 31 6 0.008105116 -0.011667145 -0.025925385 32 1 0.000000047 0.000001992 -0.000000238 33 1 -0.000003195 0.000003805 0.000000011 34 1 -0.000001725 0.000000995 0.000010442 35 1 -0.000001198 -0.000002155 0.000005130 36 1 0.000016869 -0.000010558 -0.000004463 37 1 0.000000288 0.000003117 -0.000000558 38 1 0.000005232 -0.000010504 -0.000015060 39 1 -0.000001914 -0.000005239 0.000009891 40 1 -0.000001826 0.000008761 0.000004791 41 1 0.000005077 -0.000007202 -0.000010423 42 1 -0.000009666 0.000008145 -0.000006719 43 1 0.000005890 0.000007367 0.000001798 ------------------------------------------------------------------- Cartesian Forces: Max 0.026491726 RMS 0.003722208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208170 RMS 0.001967035 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329699 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59850 -0.00000 0.00000 -0.00000 -0.00000 2.59850 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56072 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74561 0.00000 0.00000 0.00001 0.00001 2.74561 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98244 -0.00001 0.00000 -0.00001 -0.00001 2.98243 R22 2.77198 0.00000 0.00000 0.00001 0.00001 2.77198 R23 2.78933 -0.00000 0.00000 -0.00000 -0.00000 2.78932 R24 2.77218 -0.00000 0.00000 -0.00000 -0.00000 2.77218 R25 2.99875 0.00000 0.00000 0.00001 0.00001 2.99876 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73221 -0.00000 0.00000 -0.00000 -0.00000 2.73221 R29 2.55880 0.00000 0.00000 0.00000 0.00000 2.55881 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53093 0.00000 0.00000 0.00001 0.00001 2.53094 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79428 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09509 0.00000 0.00000 0.00001 0.00001 2.09509 A7 2.27734 -0.00000 0.00000 -0.00000 -0.00000 2.27733 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89057 -0.00000 0.00000 -0.00001 -0.00001 1.89057 A17 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96298 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A21 1.97559 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00344 0.00001 0.00000 0.00001 0.00001 2.00345 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A25 2.11397 -0.00001 0.00000 -0.00001 -0.00001 2.11396 A26 2.02331 0.00000 0.00000 0.00000 0.00000 2.02331 A27 2.16541 -0.00000 0.00000 -0.00000 -0.00000 2.16541 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A43 2.11166 0.00000 0.00000 0.00000 0.00000 2.11166 A44 2.19298 0.00001 0.00000 0.00001 0.00001 2.19299 A45 2.02676 -0.00001 0.00000 -0.00001 -0.00001 2.02674 A46 2.12885 0.00000 0.00000 0.00000 0.00000 2.12885 A47 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A48 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19524 0.00001 0.00000 0.00002 0.00002 2.19526 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10209 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24930 -0.00001 0.00000 -0.00002 -0.00002 2.24928 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20787 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07285 0.00002 0.00000 0.00003 0.00003 2.07288 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09240 0.00003 0.00000 0.00005 0.00005 2.09245 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10779 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 A77 3.14135 0.00001 0.00000 0.00001 0.00001 3.14137 D1 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D3 -0.00755 0.00000 0.00000 0.00000 0.00000 -0.00755 D4 3.12374 -0.00000 0.00000 -0.00000 -0.00000 3.12374 D5 -0.84809 -0.00001 0.00000 -0.00001 -0.00001 -0.84811 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67875 D7 2.90064 0.00000 0.00000 0.00000 0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D10 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13297 0.00000 0.00000 0.00000 0.00000 -3.13297 D12 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D13 3.11761 -0.00000 0.00000 -0.00000 -0.00000 3.11760 D14 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 3.13591 -0.00000 0.00000 -0.00001 -0.00001 3.13590 D18 -3.11933 0.00000 0.00000 0.00000 0.00000 -3.11933 D19 0.02066 0.00000 0.00000 0.00000 0.00000 0.02066 D20 -0.84314 0.00001 0.00000 0.00001 0.00001 -0.84313 D21 -2.99765 0.00001 0.00000 0.00001 0.00001 -2.99764 D22 1.21263 0.00001 0.00000 0.00001 0.00001 1.21265 D23 2.26975 0.00000 0.00000 0.00000 0.00000 2.26976 D24 0.11524 0.00000 0.00000 0.00001 0.00001 0.11525 D25 -1.95766 0.00000 0.00000 0.00001 0.00001 -1.95765 D26 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D27 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D28 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17847 0.00000 0.00000 0.00001 0.00001 1.17848 D31 -1.30513 -0.00000 0.00000 -0.00001 -0.00001 -1.30514 D32 -2.61117 -0.00000 0.00000 -0.00001 -0.00001 -2.61118 D33 -2.99293 0.00000 0.00000 0.00000 0.00000 -2.99293 D34 0.80665 -0.00001 0.00000 -0.00001 -0.00001 0.80664 D35 -0.49939 -0.00001 0.00000 -0.00001 -0.00001 -0.49940 D36 -0.89586 0.00000 0.00000 0.00000 0.00000 -0.89586 D37 2.90372 -0.00001 0.00000 -0.00001 -0.00001 2.90371 D38 1.59768 -0.00001 0.00000 -0.00001 -0.00001 1.59767 D39 -0.03282 -0.00000 0.00000 -0.00000 -0.00000 -0.03282 D40 -2.58432 0.00000 0.00000 0.00000 0.00000 -2.58432 D41 2.44110 0.00000 0.00000 0.00001 0.00001 2.44111 D42 -0.11039 0.00001 0.00000 0.00001 0.00001 -0.11038 D43 0.08250 -0.00001 0.00000 -0.00001 -0.00001 0.08249 D44 2.67929 -0.00001 0.00000 -0.00001 -0.00001 2.67928 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19702 0.00000 0.00000 0.00000 0.00000 0.19702 D47 -2.87313 0.00001 0.00000 0.00001 0.00001 -2.87312 D48 0.28435 0.00001 0.00000 0.00001 0.00001 0.28437 D49 -0.25169 0.00000 0.00000 0.00000 0.00000 -0.25169 D50 2.90579 0.00000 0.00000 0.00000 0.00000 2.90579 D51 2.31256 0.00000 0.00000 0.00000 0.00000 2.31256 D52 -0.81314 0.00000 0.00000 0.00001 0.00001 -0.81314 D53 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D54 3.06279 -0.00000 0.00000 -0.00000 -0.00000 3.06278 D55 -2.55537 0.00000 0.00000 0.00000 0.00000 -2.55536 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16958 0.00000 0.00000 0.00000 0.00000 1.16958 D58 -2.06707 -0.00000 0.00000 -0.00000 -0.00000 -2.06708 D59 -0.23740 -0.00001 0.00000 -0.00001 -0.00001 -0.23741 D60 -2.57407 -0.00001 0.00000 -0.00001 -0.00001 -2.57408 D61 2.28063 -0.00001 0.00000 -0.00001 -0.00001 2.28062 D62 -0.05604 -0.00001 0.00000 -0.00001 -0.00001 -0.05605 D63 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D64 -0.20723 -0.00000 0.00000 -0.00000 -0.00000 -0.20723 D65 -0.02918 -0.00000 0.00000 -0.00000 -0.00000 -0.02918 D66 2.91830 -0.00000 0.00000 -0.00001 -0.00001 2.91830 D67 -2.85068 -0.00000 0.00000 -0.00000 -0.00000 -2.85068 D68 0.45755 0.00000 0.00000 0.00000 0.00000 0.45755 D69 0.48149 0.00000 0.00000 0.00000 0.00000 0.48149 D70 -2.49347 0.00000 0.00000 0.00001 0.00001 -2.49347 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71518 -0.00000 0.00000 -0.00000 -0.00000 2.71518 D73 2.79718 -0.00000 0.00000 -0.00001 -0.00001 2.79717 D74 -0.24652 -0.00000 0.00000 -0.00000 -0.00000 -0.24652 D75 -0.05559 0.00001 0.00000 0.00002 0.00002 -0.05557 D76 3.06949 0.00001 0.00000 0.00002 0.00002 3.06951 D77 1.28180 0.00001 0.00000 0.00002 0.00002 1.28182 D78 -1.87631 0.00001 0.00000 0.00002 0.00002 -1.87629 D79 -2.67325 0.00001 0.00000 0.00002 0.00002 -2.67323 D80 0.45183 0.00001 0.00000 0.00002 0.00002 0.45184 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D83 -3.12284 0.00000 0.00000 0.00000 0.00000 -3.12283 D84 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D85 -2.95987 0.00001 0.00000 0.00002 0.00002 -2.95984 D86 0.18237 0.00001 0.00000 0.00002 0.00002 0.18239 D87 0.19186 0.00001 0.00000 0.00002 0.00002 0.19188 D88 -2.94909 0.00001 0.00000 0.00002 0.00002 -2.94907 D89 -3.13226 -0.00000 0.00000 -0.00000 -0.00000 -3.13226 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00870 0.00000 0.00000 0.00000 0.00000 0.00870 D92 -3.12100 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D93 3.13414 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13613 D97 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12527 -0.00000 0.00000 -0.00000 -0.00000 3.12527 D100 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D103 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D104 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D110 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044177 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.913090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723523 5.242730 7.312670 2 9 0 -1.079863 8.008499 3.876500 3 9 0 3.941276 9.709942 4.071978 4 8 0 3.115803 5.632672 4.851311 5 1 0 3.285259 5.417762 3.912355 6 7 0 5.204372 7.490630 0.929053 7 7 0 4.351878 6.050213 2.435702 8 7 0 4.957410 7.086591 3.063587 9 7 0 2.066473 7.505122 8.474276 10 7 0 -0.537185 9.415483 15.390699 11 6 0 4.523918 6.341547 1.158857 12 6 0 5.454706 7.932581 2.150923 13 6 0 4.961155 7.155843 4.514847 14 6 0 3.563089 6.916851 5.055346 15 6 0 2.448562 8.029686 4.954108 16 6 0 1.092614 7.555997 4.613903 17 6 0 0.153134 8.429714 4.203223 18 6 0 0.393003 9.848704 4.342256 19 6 0 1.682073 10.262856 4.326089 20 6 0 2.690587 9.393612 4.471265 21 6 0 3.117477 7.538889 6.306826 22 6 0 2.336341 6.872594 7.369059 23 6 0 1.064138 5.466737 8.878974 24 6 0 1.344774 6.720906 9.346320 25 6 0 0.942813 7.282047 10.650959 26 6 0 0.401109 6.472174 11.657127 27 6 0 0.017859 7.014247 12.873251 28 6 0 0.178587 8.385813 13.101852 29 6 0 0.725093 9.204762 12.107826 30 6 0 1.102775 8.651456 10.894396 31 6 0 -0.214994 8.952101 14.360791 32 1 0 4.145706 5.701842 0.374851 33 1 0 5.978592 8.838438 2.416228 34 1 0 0.857498 6.504356 4.711849 35 1 0 -0.448572 10.485841 4.609375 36 1 0 3.761515 8.312810 6.711504 37 1 0 0.506024 4.674655 9.356173 38 1 0 0.284347 5.405561 11.501278 39 1 0 -0.399396 6.379848 13.646763 40 1 0 0.850232 10.266552 12.286982 41 1 0 1.526211 9.279668 10.120062 42 1 0 5.360588 8.121810 4.809505 43 1 0 5.604497 6.365854 4.910100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226444 0.000000 3 F 5.947814 5.305182 0.000000 4 O 2.854608 4.919189 4.232363 0.000000 5 H 3.745904 5.076169 4.344957 0.978028 0.000000 6 N 7.610515 6.960406 4.049535 4.816455 4.108512 7 N 5.598670 5.951016 4.029840 2.745430 1.928257 8 N 5.649120 6.161120 2.988537 2.949805 2.510276 9 N 2.566195 5.593957 5.268429 4.211062 5.162715 10 N 9.368949 11.612531 12.176073 11.778484 12.741476 11 C 6.849746 6.447222 4.491306 4.014910 3.157437 12 C 6.913802 6.758992 3.023233 4.248781 3.759449 13 C 4.687225 6.134200 2.785625 2.416316 2.488483 14 C 3.358898 4.913082 2.985196 1.375067 1.905488 15 C 3.722314 3.689373 2.414459 2.490272 2.933847 16 C 3.610069 2.338414 3.612207 2.801577 3.141959 17 C 4.721404 1.343299 4.000779 4.125636 4.355074 18 C 5.639915 2.402627 3.561256 5.044571 5.308785 19 C 5.841493 3.593403 2.339719 4.875453 5.120187 20 C 5.122365 4.060613 1.350450 3.803934 4.058743 21 C 2.868305 4.872852 3.222835 2.398373 3.203252 22 C 1.742177 5.015845 4.636497 2.912735 3.868563 23 C 1.714140 6.006832 7.027796 4.523155 5.440871 24 C 2.542476 6.120106 6.595062 4.952364 5.915373 25 C 3.989046 7.107196 7.626824 6.409231 7.373696 26 C 4.704744 8.067945 8.974988 7.375193 8.331363 27 C 6.080100 9.117843 10.006117 8.709623 9.670694 28 C 6.766123 9.318432 9.871665 9.180330 10.144338 29 C 6.299847 8.511383 8.670288 8.433999 9.384112 30 C 4.983322 7.377545 7.464775 7.048704 7.998057 31 C 8.197152 10.562137 11.122436 10.608631 11.572085 32 H 7.362818 6.699910 5.456685 4.593928 3.651713 33 H 7.416864 7.255549 2.766168 4.939851 4.603636 34 H 3.017610 2.591066 4.493874 2.424711 2.777391 35 H 6.286176 2.659484 4.490164 6.026321 6.333463 36 H 3.733658 5.618611 2.991887 3.325719 4.055041 37 H 2.445591 6.607297 8.067080 5.293631 6.157232 38 H 4.431950 8.171511 9.332487 7.231237 8.160721 39 H 6.776471 9.928423 11.027578 9.501310 10.452798 40 H 7.123567 8.919656 8.794922 9.049578 9.978702 41 H 4.921102 6.884007 6.526637 6.602055 7.519587 42 H 5.270976 6.508668 2.254009 3.352107 3.524734 43 H 4.700608 6.960408 3.827751 2.595113 2.696894 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186429 1.354617 0.000000 9 N 8.171720 6.618475 6.148841 0.000000 10 N 15.678321 14.249910 13.695693 7.633179 0.000000 11 C 1.355072 1.320911 2.090694 7.804377 15.414576 12 C 1.323236 2.200145 1.340134 7.186629 14.607992 13 C 3.609592 2.432382 1.452916 4.917139 12.394429 14 C 4.477647 2.869805 2.437221 3.778228 11.396269 15 C 4.907764 3.726030 3.279911 3.579488 10.943379 16 C 5.521680 4.199374 4.190521 3.981641 11.056820 17 C 6.092379 5.139612 5.117012 4.770496 11.252018 18 C 6.352931 5.808284 5.486170 5.036513 11.095991 19 C 5.624205 5.333646 4.733962 4.996029 11.316746 20 C 4.742122 4.252260 3.527377 4.469901 11.386529 21 C 5.768701 4.327298 3.756132 2.409063 9.969699 22 C 7.076811 5.392283 5.045086 1.301701 8.892139 23 C 9.189065 7.257095 7.183329 2.307264 7.781991 24 C 9.291898 7.566317 7.256556 1.377064 6.880191 25 C 10.616960 8.979398 8.586233 2.459740 5.404358 26 C 11.798312 10.040982 9.746093 3.737775 4.845928 27 C 13.030377 11.342641 10.983347 4.877372 3.523003 28 C 13.199883 11.689232 11.193386 5.074859 2.609860 29 C 12.164175 10.800682 10.207714 4.229747 3.523493 30 C 10.838758 9.427229 8.867276 2.846011 4.846642 31 C 14.557370 13.095230 12.564264 6.476875 1.174410 32 H 2.151203 2.100232 3.131404 8.554280 16.161568 33 H 2.151207 3.228123 2.128581 7.333646 14.530149 34 H 5.846161 4.194971 4.457022 4.076641 11.156058 35 H 7.380503 6.887958 6.570312 5.490682 10.834688 36 H 6.016191 4.873434 4.030022 2.575440 9.747981 37 H 10.050898 8.035899 8.076442 3.350266 7.744626 38 H 11.845932 9.957161 9.790711 4.092294 5.646413 39 H 13.941887 12.180771 11.882697 5.839639 3.503623 40 H 12.476651 11.273276 10.585465 4.862249 3.504612 41 H 10.060029 8.801316 8.147181 2.479820 5.661772 42 H 3.934552 3.308165 2.069412 4.966090 12.182733 43 H 4.156195 2.791295 2.085136 5.149651 12.524514 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480937 2.536740 0.000000 14 C 4.054231 3.611869 1.517842 0.000000 15 C 4.643366 4.111470 2.696234 1.578234 0.000000 16 C 5.018573 5.023538 3.890442 2.589715 1.476047 17 C 5.721220 5.706641 4.983666 3.826573 2.448028 18 C 6.284793 5.839032 5.305591 4.376494 2.812207 19 C 5.786545 4.939058 4.521231 3.907145 2.443146 20 C 4.862946 3.893450 3.188257 2.690122 1.466973 21 C 5.469304 4.784263 2.599435 1.466869 1.586876 22 C 6.605612 6.170634 3.887982 2.619187 2.680194 23 C 8.505032 8.403817 6.089781 4.792465 4.887730 24 C 8.791213 8.374571 6.050663 4.834437 4.714104 25 C 10.188663 9.645257 7.335862 6.189515 5.939726 26 C 11.279552 10.864601 8.501388 7.333443 7.179720 27 C 12.569173 12.056988 9.711804 8.584741 8.345792 28 C 12.872298 12.164115 9.905677 8.852060 8.465538 29 C 11.937713 11.096288 8.932840 7.938907 7.451632 30 C 10.574527 9.793080 7.604118 6.569362 6.122480 31 C 14.267563 13.500586 11.267728 10.247316 9.819932 32 H 1.080246 3.137532 4.463030 4.870597 5.410060 33 H 3.151432 1.079547 2.875849 4.061047 4.422221 34 H 5.108120 5.452751 4.159717 2.758326 2.217387 35 H 7.335318 6.885623 6.353185 5.387949 3.813780 36 H 5.941298 4.879587 2.757356 2.175072 2.211887 37 H 9.279978 9.328406 7.031566 5.733254 5.865821 38 H 11.216760 10.979417 8.587563 7.388111 7.378027 39 H 13.423423 12.993685 10.617419 9.476398 9.294895 40 H 12.358673 11.374898 9.326429 8.418827 7.831300 41 H 9.895554 8.986373 6.908539 5.948372 5.394466 42 H 4.146877 2.666970 1.086031 2.177928 2.917070 43 H 3.903852 3.176496 1.092793 2.119444 3.567941 16 17 18 19 20 16 C 0.000000 17 C 1.347095 0.000000 18 C 2.412416 1.445821 0.000000 19 C 2.785208 2.390221 1.354062 0.000000 20 C 2.439405 2.727566 2.345771 1.339314 0.000000 21 C 2.639385 3.742466 4.076461 3.661106 2.644148 22 C 3.099158 4.148920 4.668547 4.602348 3.857232 23 C 4.749384 5.609974 6.343017 6.641788 6.123200 24 C 4.812145 5.549008 5.977429 6.153202 5.720205 25 C 6.045125 6.596517 6.832990 7.031053 6.760329 26 C 7.159600 7.710652 8.056573 8.351902 8.087839 27 C 8.346581 8.785854 8.997375 9.293925 9.132263 28 C 8.577256 8.898774 8.883499 9.099328 9.045045 29 C 7.681952 7.963077 7.799297 7.911435 7.887706 30 C 6.375322 6.761863 6.698337 6.787846 6.657970 31 C 9.932814 10.177652 10.076935 10.296222 10.316980 32 H 5.543358 6.167524 6.857079 6.518022 5.703257 33 H 5.508831 6.107076 5.994082 4.912903 3.916934 34 H 1.082045 2.112306 3.396619 3.867177 3.430146 35 H 3.310477 2.180520 1.088827 2.160930 3.326613 36 H 3.477892 4.396084 4.395358 3.717117 2.708079 37 H 5.579905 6.385757 7.205756 7.610047 7.134648 38 H 7.260414 7.900907 8.426442 8.776690 8.433009 39 H 9.230492 9.679241 9.961662 10.309473 10.140047 40 H 8.141376 8.319079 7.968835 8.004235 8.076780 41 H 5.785917 6.133249 5.915319 5.878866 5.768680 42 H 4.309758 5.251663 5.279904 4.283602 2.976708 43 H 4.675603 5.871674 6.293835 5.559955 4.225016 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889210 2.423794 0.000000 24 C 3.612491 2.217155 1.367519 0.000000 25 C 4.864835 3.588933 2.539685 1.475986 0.000000 26 C 6.094445 4.721545 3.027978 2.508426 1.400612 27 C 7.280165 5.974241 4.409505 3.779681 2.421949 28 C 7.451626 6.309568 5.209406 4.270355 2.794498 29 C 6.492321 5.521869 4.951087 3.765562 2.422127 30 C 5.132507 4.136912 3.769066 2.486389 1.400047 31 C 8.829999 7.727741 6.620745 5.705789 4.229948 32 H 6.294468 7.318703 9.048284 9.453622 10.879061 33 H 5.001157 6.454539 8.791320 8.601302 9.777128 34 H 2.953255 3.063224 4.299334 4.665046 5.990417 35 H 4.927735 5.331711 6.760855 6.311060 6.978609 36 H 1.085128 2.130193 4.480391 3.913701 4.952460 37 H 4.931738 3.482760 1.080094 2.211502 2.943764 38 H 6.289677 4.841291 2.736475 2.738335 2.162827 39 H 8.221098 6.865612 5.070259 4.653199 3.404458 40 H 6.952899 6.157389 5.890543 4.632890 3.404764 41 H 4.483660 3.744106 4.036366 2.679340 2.147719 42 H 2.759224 4.154267 6.486099 6.218681 7.371874 43 H 3.084173 4.121178 6.097150 6.160467 7.451723 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788392 2.425780 1.399083 0.000000 30 C 2.413165 2.788075 2.407810 1.386075 0.000000 31 C 3.720138 2.454033 1.435450 2.454272 3.720591 32 H 11.912396 13.227680 13.598466 12.713526 11.341097 33 H 11.049966 12.174044 12.166655 11.029983 9.782019 34 H 6.960331 8.220308 8.625135 7.874655 6.549358 35 H 8.154894 8.975587 8.770724 7.697105 6.728531 36 H 6.256154 7.325869 7.326613 6.255855 4.967914 37 H 2.921724 4.252274 5.282994 5.304852 4.305483 38 H 1.084244 2.131008 3.384513 3.872478 3.402053 39 H 2.146621 1.083921 2.157519 3.407777 3.871982 40 H 3.872433 3.407938 2.156919 1.084046 2.147465 41 H 3.392705 3.871344 3.392070 2.144436 1.083301 42 H 8.614387 9.736295 9.781915 8.713558 7.445495 43 H 8.521088 9.748985 10.031229 9.147418 7.829514 31 32 33 34 35 31 C 0.000000 32 H 15.006213 0.000000 33 H 13.455335 4.167124 0.000000 34 H 10.012182 5.501445 6.078110 0.000000 35 H 9.874059 7.869258 6.988009 4.191484 0.000000 36 H 8.644820 6.864250 4.862213 3.962631 5.183226 37 H 6.622886 9.745078 9.769797 5.004106 7.563942 38 H 4.583024 11.781140 11.258207 6.901608 8.593296 39 H 2.675879 14.044974 13.147180 9.023745 9.926529 40 H 2.676410 13.175568 11.214784 8.457943 7.789777 41 H 4.595963 10.706621 8.908841 6.115415 5.976812 42 H 11.090697 5.195993 2.573570 4.785762 6.274953 43 H 11.396084 4.810142 3.531715 4.753155 7.328326 36 37 38 39 40 36 H 0.000000 37 H 5.552357 0.000000 38 H 6.594295 2.277024 0.000000 39 H 8.315489 4.704958 2.453538 0.000000 40 H 6.586245 6.322771 4.956490 4.303144 0.000000 41 H 4.189232 4.778122 4.296358 4.955254 2.475163 42 H 2.492211 7.491453 8.827574 10.691538 8.991990 43 H 3.229904 6.972959 8.524658 10.600766 9.604003 41 42 43 41 H 0.000000 42 H 6.651699 0.000000 43 H 7.229553 1.775667 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257267 0.0643104 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3879244971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3537820162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2316 1643. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2450 2226. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452153 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003048 -0.000007136 0.000027811 2 9 0.000003586 -0.000000331 0.000000771 3 9 -0.000004341 -0.000001191 -0.000001554 4 8 0.000009938 -0.000005052 0.000014150 5 1 -0.000001777 0.000000959 -0.000002827 6 7 0.000001213 0.000001701 0.000000911 7 7 -0.000014114 0.000009229 0.000000545 8 7 0.000014934 -0.000010336 0.000000906 9 7 -0.000008081 0.000013081 -0.000004301 10 7 0.009137709 -0.013148480 -0.029213446 11 6 0.000001466 0.000000456 0.000000262 12 6 0.000003585 0.000000925 -0.000000303 13 6 0.000007137 -0.000003408 0.000018916 14 6 -0.000034974 0.000013039 -0.000056248 15 6 0.000007179 0.000013237 0.000034468 16 6 -0.000000169 -0.000008015 -0.000008783 17 6 0.000000984 -0.000005588 -0.000008563 18 6 -0.000002601 0.000004906 -0.000005524 19 6 -0.000002267 -0.000008863 0.000000083 20 6 -0.000002066 0.000012990 0.000001496 21 6 0.000010753 -0.000014046 0.000013844 22 6 -0.000010518 0.000028290 0.000021503 23 6 -0.000005780 -0.000018333 -0.000009505 24 6 0.000012890 0.000021404 0.000011003 25 6 0.000016215 -0.000033486 -0.000075455 26 6 -0.000037469 -0.000006604 0.000133038 27 6 -0.000049372 -0.000356554 -0.000056263 28 6 -0.000225629 0.000318886 0.000722351 29 6 0.000145871 0.000217833 -0.000254656 30 6 -0.000031036 0.000098566 0.000085269 31 6 -0.008944644 0.012864240 0.028588381 32 1 0.000000106 0.000001944 -0.000000068 33 1 -0.000002990 0.000003709 -0.000000174 34 1 -0.000002861 0.000000761 0.000007948 35 1 -0.000000426 -0.000002878 0.000005855 36 1 0.000015295 -0.000012012 -0.000001371 37 1 -0.000001076 -0.000003579 -0.000001197 38 1 -0.000003648 0.000009021 0.000015798 39 1 0.000007094 0.000001625 -0.000009543 40 1 -0.000002281 -0.000011502 -0.000005416 41 1 -0.000001462 0.000005653 0.000013941 42 1 -0.000009111 0.000007295 -0.000006326 43 1 0.000005784 0.000007643 0.000002274 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213446 RMS 0.004104823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313342 RMS 0.002169231 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329766 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59850 0.00000 0.00000 0.00000 0.00000 2.59850 R7 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74561 -0.00000 0.00000 -0.00000 -0.00000 2.74561 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98243 -0.00000 0.00000 -0.00000 -0.00000 2.98243 R22 2.77198 -0.00000 0.00000 -0.00000 -0.00000 2.77198 R23 2.78932 0.00000 0.00000 0.00001 0.00001 2.78933 R24 2.77218 0.00000 0.00000 0.00001 0.00001 2.77218 R25 2.99876 -0.00000 0.00000 -0.00001 -0.00001 2.99875 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73221 0.00000 0.00000 0.00000 0.00000 2.73221 R29 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55880 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53094 -0.00000 0.00000 -0.00001 -0.00001 2.53093 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86639 0.00000 0.00000 0.00000 0.00000 1.86639 A3 1.79428 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A7 2.27733 0.00000 0.00000 0.00000 0.00000 2.27733 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89057 0.00000 0.00000 0.00000 0.00000 1.89057 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96298 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11366 0.00001 0.00000 0.00001 0.00001 2.11367 A25 2.11396 -0.00000 0.00000 -0.00000 -0.00000 2.11396 A26 2.02331 -0.00001 0.00000 -0.00001 -0.00001 2.02330 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11421 0.00000 0.00000 0.00001 0.00001 2.11422 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A43 2.11166 -0.00000 0.00000 -0.00000 -0.00000 2.11166 A44 2.19299 -0.00001 0.00000 -0.00001 -0.00001 2.19298 A45 2.02674 0.00000 0.00000 0.00000 0.00000 2.02674 A46 2.12885 -0.00001 0.00000 -0.00001 -0.00001 2.12884 A47 1.92570 0.00000 0.00000 0.00001 0.00001 1.92571 A48 1.94695 0.00001 0.00000 0.00001 0.00001 1.94695 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19526 -0.00001 0.00000 -0.00002 -0.00002 2.19524 A51 2.09550 0.00000 0.00000 0.00001 0.00001 2.09551 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24928 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07288 -0.00002 0.00000 -0.00003 -0.00003 2.07285 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09245 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14163 -0.00001 0.00000 -0.00001 -0.00001 3.14162 A77 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D2 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D3 -0.00755 0.00000 0.00000 0.00000 0.00000 -0.00755 D4 3.12374 -0.00000 0.00000 -0.00000 -0.00000 3.12374 D5 -0.84811 -0.00001 0.00000 -0.00001 -0.00001 -0.84812 D6 1.67875 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90064 0.00000 0.00000 0.00000 0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D10 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D11 -3.13297 0.00000 0.00000 0.00000 0.00000 -3.13296 D12 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D13 3.11760 -0.00000 0.00000 -0.00000 -0.00000 3.11760 D14 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 3.13590 -0.00000 0.00000 -0.00001 -0.00001 3.13590 D18 -3.11933 0.00000 0.00000 0.00000 0.00000 -3.11932 D19 0.02066 0.00000 0.00000 0.00000 0.00000 0.02066 D20 -0.84313 0.00001 0.00000 0.00001 0.00001 -0.84312 D21 -2.99764 0.00001 0.00000 0.00001 0.00001 -2.99762 D22 1.21265 0.00001 0.00000 0.00001 0.00001 1.21266 D23 2.26976 0.00000 0.00000 0.00001 0.00001 2.26976 D24 0.11525 0.00000 0.00000 0.00001 0.00001 0.11526 D25 -1.95765 0.00000 0.00000 0.00000 0.00000 -1.95765 D26 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D27 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D28 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17848 0.00000 0.00000 0.00000 0.00000 1.17848 D31 -1.30514 -0.00001 0.00000 -0.00001 -0.00001 -1.30515 D32 -2.61118 -0.00001 0.00000 -0.00001 -0.00001 -2.61119 D33 -2.99293 0.00000 0.00000 0.00000 0.00000 -2.99293 D34 0.80664 -0.00001 0.00000 -0.00001 -0.00001 0.80663 D35 -0.49940 -0.00001 0.00000 -0.00001 -0.00001 -0.49941 D36 -0.89586 0.00000 0.00000 0.00001 0.00001 -0.89585 D37 2.90371 -0.00000 0.00000 -0.00001 -0.00001 2.90370 D38 1.59767 -0.00001 0.00000 -0.00001 -0.00001 1.59767 D39 -0.03282 -0.00001 0.00000 -0.00001 -0.00001 -0.03283 D40 -2.58432 -0.00000 0.00000 -0.00000 -0.00000 -2.58432 D41 2.44111 0.00000 0.00000 0.00000 0.00000 2.44111 D42 -0.11038 0.00001 0.00000 0.00001 0.00001 -0.11037 D43 0.08249 -0.00001 0.00000 -0.00001 -0.00001 0.08248 D44 2.67928 -0.00001 0.00000 -0.00001 -0.00001 2.67927 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19702 0.00000 0.00000 0.00000 0.00000 0.19703 D47 -2.87312 0.00000 0.00000 0.00000 0.00000 -2.87312 D48 0.28437 0.00000 0.00000 0.00001 0.00001 0.28437 D49 -0.25169 0.00000 0.00000 0.00000 0.00000 -0.25169 D50 2.90579 0.00000 0.00000 0.00000 0.00000 2.90580 D51 2.31256 0.00000 0.00000 0.00001 0.00001 2.31257 D52 -0.81314 0.00001 0.00000 0.00001 0.00001 -0.81313 D53 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D54 3.06278 -0.00000 0.00000 -0.00001 -0.00001 3.06278 D55 -2.55536 0.00000 0.00000 0.00000 0.00000 -2.55536 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16958 0.00000 0.00000 0.00000 0.00000 1.16958 D58 -2.06708 -0.00000 0.00000 -0.00000 -0.00000 -2.06708 D59 -0.23741 -0.00000 0.00000 -0.00000 -0.00000 -0.23741 D60 -2.57408 -0.00001 0.00000 -0.00001 -0.00001 -2.57409 D61 2.28062 0.00000 0.00000 0.00000 0.00000 2.28062 D62 -0.05605 -0.00000 0.00000 -0.00001 -0.00001 -0.05605 D63 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D64 -0.20723 -0.00000 0.00000 -0.00000 -0.00000 -0.20724 D65 -0.02918 -0.00000 0.00000 -0.00000 -0.00000 -0.02918 D66 2.91830 -0.00000 0.00000 -0.00001 -0.00001 2.91829 D67 -2.85068 -0.00000 0.00000 -0.00000 -0.00000 -2.85068 D68 0.45755 0.00000 0.00000 0.00000 0.00000 0.45755 D69 0.48149 0.00000 0.00000 0.00000 0.00000 0.48149 D70 -2.49347 0.00001 0.00000 0.00001 0.00001 -2.49346 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71518 -0.00000 0.00000 -0.00001 -0.00001 2.71517 D73 2.79717 -0.00000 0.00000 -0.00001 -0.00001 2.79717 D74 -0.24652 -0.00000 0.00000 -0.00000 -0.00000 -0.24652 D75 -0.05557 0.00001 0.00000 0.00002 0.00002 -0.05555 D76 3.06951 0.00001 0.00000 0.00002 0.00002 3.06953 D77 1.28182 0.00001 0.00000 0.00001 0.00001 1.28183 D78 -1.87629 0.00001 0.00000 0.00001 0.00001 -1.87628 D79 -2.67323 0.00001 0.00000 0.00002 0.00002 -2.67321 D80 0.45184 0.00001 0.00000 0.00002 0.00002 0.45186 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D83 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12283 D84 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D85 -2.95984 0.00001 0.00000 0.00001 0.00001 -2.95983 D86 0.18239 0.00001 0.00000 0.00001 0.00001 0.18240 D87 0.19188 0.00001 0.00000 0.00001 0.00001 0.19190 D88 -2.94907 0.00001 0.00000 0.00001 0.00001 -2.94906 D89 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00870 0.00000 0.00000 0.00000 0.00000 0.00870 D92 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12100 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D97 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12527 -0.00000 0.00000 -0.00000 -0.00000 3.12527 D100 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D103 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D104 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D109 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D112 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044208 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.231077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723367 5.243045 7.313414 2 9 0 -1.080051 8.008614 3.877143 3 9 0 3.941093 9.710046 4.072437 4 8 0 3.115592 5.632826 4.852070 5 1 0 3.285029 5.417843 3.913126 6 7 0 5.204129 7.490454 0.929657 7 7 0 4.351622 6.050175 2.436430 8 7 0 4.957195 7.086584 3.064224 9 7 0 2.066310 7.505518 8.474877 10 7 0 -0.529929 9.405561 15.367305 11 6 0 4.523647 6.341406 1.159561 12 6 0 5.454496 7.932493 2.151487 13 6 0 4.960964 7.155945 4.515477 14 6 0 3.562898 6.917015 5.056002 15 6 0 2.448385 8.029856 4.954707 16 6 0 1.092428 7.556150 4.614550 17 6 0 0.152949 8.429843 4.203819 18 6 0 0.392829 9.848842 4.342754 19 6 0 1.681899 10.262984 4.326544 20 6 0 2.690411 9.393751 4.471765 21 6 0 3.117312 7.539145 6.307446 22 6 0 2.336178 6.872928 7.369719 23 6 0 1.063981 5.467121 8.879679 24 6 0 1.344621 6.721327 9.346934 25 6 0 0.942662 7.282524 10.651493 26 6 0 0.400947 6.472605 11.657728 27 6 0 0.017691 7.014632 12.873751 28 6 0 0.178448 8.386418 13.102225 29 6 0 0.725016 9.205473 12.108037 30 6 0 1.102646 8.652038 10.894768 31 6 0 -0.214986 8.952564 14.360629 32 1 0 4.145403 5.701653 0.375610 33 1 0 5.978409 8.838358 2.416714 34 1 0 0.857305 6.504518 4.712575 35 1 0 -0.448738 10.486001 4.609845 36 1 0 3.761368 8.313082 6.712065 37 1 0 0.505867 4.675063 9.356924 38 1 0 0.284218 5.405992 11.501917 39 1 0 -0.399550 6.380274 13.647292 40 1 0 0.850146 10.267271 12.287098 41 1 0 1.526077 9.280158 10.120363 42 1 0 5.360417 8.121928 4.810058 43 1 0 5.604297 6.365975 4.910781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226422 0.000000 3 F 5.947801 5.305176 0.000000 4 O 2.854546 4.919174 4.232375 0.000000 5 H 3.745838 5.076152 4.344975 0.978029 0.000000 6 N 7.610447 6.960394 4.049557 4.816440 4.108498 7 N 5.598585 5.950984 4.029852 2.745408 1.928236 8 N 5.649061 6.161114 2.988563 2.949798 2.510273 9 N 2.566201 5.593912 5.268419 4.211022 5.162677 10 N 9.341790 11.587835 12.151412 11.751321 12.714324 11 C 6.849662 6.447191 4.491319 4.014888 3.157415 12 C 6.913750 6.758993 3.023265 4.248774 3.759445 13 C 4.687181 6.134197 2.785651 2.416316 2.488490 14 C 3.358862 4.913072 2.985206 1.375068 1.905491 15 C 3.722293 3.689371 2.414459 2.490272 2.933851 16 C 3.610042 2.338409 3.612208 2.801568 3.141950 17 C 4.721385 1.343295 4.000776 4.125626 4.355063 18 C 5.639904 2.402625 3.561252 5.044565 5.308781 19 C 5.841481 3.593398 2.339715 4.875450 5.120189 20 C 5.122353 4.060612 1.350448 3.803941 4.058755 21 C 2.868297 4.872847 3.222839 2.398369 3.203251 22 C 1.742190 5.015825 4.636492 2.912714 3.868544 23 C 1.714114 6.006782 7.027785 4.523075 5.440784 24 C 2.542434 6.120030 6.595031 4.952271 5.915279 25 C 3.988953 7.107066 7.626757 6.409090 7.373555 26 C 4.704644 8.067849 8.974982 7.375061 8.331225 27 C 6.079901 9.117675 10.006072 8.709406 9.670472 28 C 6.765937 9.318192 9.871503 9.180096 10.144103 29 C 6.299679 8.511073 8.669984 8.433726 9.383836 30 C 4.983234 7.377345 7.464607 7.048532 7.997883 31 C 8.196401 10.561386 11.121766 10.607833 11.571287 32 H 7.362724 6.699864 5.456691 4.593902 3.651686 33 H 7.416827 7.255562 2.766209 4.939849 4.603636 34 H 3.017572 2.591062 4.493878 2.424700 2.777377 35 H 6.286169 2.659484 4.490159 6.026312 6.333456 36 H 3.733657 5.618614 2.991896 3.325715 4.055042 37 H 2.445576 6.607246 8.067071 5.293552 6.157142 38 H 4.431847 8.171417 9.332459 7.231086 8.160561 39 H 6.776288 9.928262 11.027530 9.501097 10.452578 40 H 7.123405 8.919335 8.794607 9.049308 9.978428 41 H 4.920992 6.883787 6.526448 6.601856 7.519387 42 H 5.270947 6.508671 2.254037 3.352108 3.524741 43 H 4.700556 6.960401 3.827777 2.595112 2.696901 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186428 1.354617 0.000000 9 N 8.171688 6.618422 6.148812 0.000000 10 N 15.652244 14.223069 13.669382 7.606326 0.000000 11 C 1.355073 1.320910 2.090693 7.804327 15.387907 12 C 1.323236 2.200146 1.340134 7.186610 14.582219 13 C 3.609589 2.432377 1.452914 4.917120 12.368219 14 C 4.477634 2.869784 2.437212 3.778202 11.369567 15 C 4.907760 3.726013 3.279911 3.579456 10.917193 16 C 5.521670 4.199347 4.190516 3.981600 11.030599 17 C 6.092373 5.139585 5.117011 4.770457 11.226832 18 C 6.352939 5.808269 5.486178 5.036482 11.071979 19 C 5.624221 5.333639 4.733977 4.996004 11.292731 20 C 4.742135 4.252259 3.527393 4.469881 11.361493 21 C 5.768691 4.327276 3.756124 2.409044 9.943185 22 C 7.076785 5.392242 5.045064 1.301681 8.865110 23 C 9.188991 7.256996 7.183265 2.307291 7.755072 24 C 9.291820 7.566213 7.256484 1.377053 6.853022 25 C 10.616847 8.979251 8.586123 2.459668 5.377239 26 C 11.798224 10.040848 9.746009 3.737765 4.819722 27 C 13.030232 11.342434 10.983201 4.877284 3.497748 28 C 13.199683 11.688995 11.193188 5.074678 2.582835 29 C 12.163878 10.800378 10.207428 4.229512 3.498249 30 C 10.838583 9.427036 8.867108 2.845879 4.820445 31 C 14.556634 13.094438 12.563523 6.476136 1.147951 32 H 2.151204 2.100232 3.131403 8.554220 16.134701 33 H 2.151207 3.228124 2.128581 7.333643 14.505103 34 H 5.846146 4.194939 4.457013 4.076594 11.129409 35 H 7.380514 6.887942 6.570320 5.490649 10.811887 36 H 6.016188 4.873418 4.030018 2.575439 9.722239 37 H 10.050817 8.035795 8.076375 3.350293 7.718495 38 H 11.845809 9.956998 9.790596 4.092289 5.621442 39 H 13.941735 12.180560 11.882547 5.839565 3.482500 40 H 12.476352 11.272972 10.585179 4.862033 3.483508 41 H 10.059831 8.801098 8.146990 2.479682 5.636780 42 H 3.934552 3.308162 2.069411 4.966085 12.157276 43 H 4.156193 2.791297 2.085136 5.149630 12.498268 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480933 2.536739 0.000000 14 C 4.054211 3.611862 1.517842 0.000000 15 C 4.643352 4.111475 2.696237 1.578232 0.000000 16 C 5.018547 5.023540 3.890443 2.589709 1.476050 17 C 5.721196 5.706647 4.983668 3.826567 2.448029 18 C 6.284782 5.839051 5.305599 4.376491 2.812207 19 C 5.786543 4.939084 4.521244 3.907144 2.443143 20 C 4.862947 3.893472 3.188274 2.690128 1.466976 21 C 5.469285 4.784260 2.599432 1.466868 1.586872 22 C 6.605574 6.170618 3.887968 2.619173 2.680178 23 C 8.504934 8.403764 6.089734 4.792419 4.887698 24 C 8.791111 8.374512 6.050604 4.834371 4.714043 25 C 10.188520 9.645164 7.335766 6.189406 5.939619 26 C 11.279424 10.864541 8.501321 7.333363 7.179661 27 C 12.568975 12.056876 9.711677 8.584592 8.345670 28 C 12.872065 12.163938 9.905492 8.851855 8.465329 29 C 11.937404 11.096006 8.932569 7.938628 7.451322 30 C 10.574333 9.792921 7.603964 6.569195 6.122291 31 C 14.266780 13.499879 11.267002 10.246558 9.819180 32 H 1.080246 3.137533 4.463026 4.870574 5.410040 33 H 3.151433 1.079547 2.875850 4.061046 4.422234 34 H 5.108090 5.452747 4.159714 2.758320 2.217391 35 H 7.335308 6.885645 6.353192 5.387944 3.813778 36 H 5.941286 4.879590 2.757353 2.175071 2.211887 37 H 9.279872 9.328349 7.031520 5.733211 5.865793 38 H 11.216599 10.979322 8.587470 7.388014 7.377956 39 H 13.423220 12.993566 10.617289 9.476252 9.294777 40 H 12.358362 11.374613 9.326160 8.418550 7.830986 41 H 9.895336 8.986193 6.908363 5.948179 5.394248 42 H 4.146875 2.666971 1.086031 2.177930 2.917076 43 H 3.903852 3.176495 1.092793 2.119445 3.567942 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445823 0.000000 19 C 2.785206 2.390220 1.354060 0.000000 20 C 2.439409 2.727568 2.345770 1.339310 0.000000 21 C 2.639383 3.742464 4.076460 3.661104 2.644151 22 C 3.099139 4.148903 4.668532 4.602334 3.857223 23 C 4.749334 5.609935 6.342997 6.641774 6.123186 24 C 4.812068 5.548941 5.977381 6.153163 5.720165 25 C 6.044996 6.596399 6.832898 7.030974 6.760247 26 C 7.159510 7.710580 8.056544 8.351891 8.087819 27 C 8.346419 8.785717 8.997299 9.293876 9.132197 28 C 8.577024 8.898548 8.883298 9.099145 9.044862 29 C 7.681641 7.962758 7.798968 7.911106 7.887388 30 C 6.375125 6.761663 6.698139 6.787654 6.657786 31 C 9.932037 10.176905 10.076239 10.295545 10.316280 32 H 5.543323 6.167487 6.857057 6.518011 5.703251 33 H 5.508843 6.107095 5.994115 4.912943 3.916966 34 H 1.082045 2.112304 3.396618 3.867175 3.430151 35 H 3.310475 2.180521 1.088827 2.160928 3.326610 36 H 3.477895 4.396090 4.395367 3.717125 2.708087 37 H 5.579859 6.385719 7.205739 7.610035 7.134636 38 H 7.260317 7.900831 8.426407 8.776666 8.432973 39 H 9.230337 9.679110 9.961589 10.309424 10.139981 40 H 8.141061 8.318751 7.968490 8.003890 8.076450 41 H 5.785692 6.133026 5.915101 5.878654 5.768470 42 H 4.309763 5.251672 5.279918 4.283620 2.976728 43 H 4.675600 5.871673 6.293840 5.559966 4.225032 21 22 23 24 25 21 C 0.000000 22 C 1.477308 0.000000 23 C 3.889195 2.423790 0.000000 24 C 3.612444 2.217104 1.367523 0.000000 25 C 4.864741 3.588829 2.539632 1.475935 0.000000 26 C 6.094397 4.721483 3.027898 2.508416 1.400691 27 C 7.280050 5.974097 4.409322 3.779577 2.421935 28 C 7.451431 6.309364 5.209257 4.270210 2.794404 29 C 6.492041 5.521618 4.951007 3.765446 2.422112 30 C 5.132342 4.136762 3.769055 2.486360 1.400124 31 C 8.829254 7.726975 6.620036 5.705079 4.229288 32 H 6.294444 7.318657 9.048169 9.453506 10.878900 33 H 5.001162 6.454535 8.791289 8.601266 9.777062 34 H 2.953253 3.063203 4.299264 4.664952 5.990269 35 H 4.927731 5.331694 6.760840 6.311017 6.978522 36 H 1.085128 2.130192 4.480396 3.913680 4.952398 37 H 4.931726 3.482762 1.080097 2.211516 2.943730 38 H 6.289618 4.841230 2.736403 2.738341 2.162901 39 H 8.220988 6.865482 5.070099 4.653120 3.404468 40 H 6.952622 6.157148 5.890473 4.632795 3.404773 41 H 4.483469 3.743937 4.036344 2.679316 2.147792 42 H 2.759225 4.154261 6.486076 6.218645 7.371805 43 H 3.084168 4.121162 6.097095 6.160404 7.451622 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788614 2.426192 1.399284 0.000000 30 C 2.413383 2.788297 2.407813 1.385972 0.000000 31 C 3.719576 2.453676 1.434884 2.453923 3.720036 32 H 11.912242 13.227451 13.598214 12.713208 11.340892 33 H 11.049942 12.173979 12.166509 11.029717 9.781880 34 H 6.960204 8.220095 8.624884 7.874359 6.549164 35 H 8.154875 8.975528 8.770527 7.696775 6.728334 36 H 6.256147 7.325808 7.326448 6.255583 4.967766 37 H 2.921620 4.252055 5.282862 5.304834 4.305512 38 H 1.084234 2.130889 3.384540 3.872691 3.402244 39 H 2.146552 1.083913 2.157729 3.408182 3.872195 40 H 3.872645 3.408343 2.157132 1.084037 2.147398 41 H 3.392899 3.871560 3.392105 2.144324 1.083296 42 H 8.614360 9.736219 9.781758 8.713295 7.445356 43 H 8.521004 9.748837 10.031041 9.147165 7.829371 31 32 33 34 35 31 C 0.000000 32 H 15.005405 0.000000 33 H 13.454676 4.167125 0.000000 34 H 10.011378 5.501404 6.078116 0.000000 35 H 9.873392 7.869235 6.988045 4.191481 0.000000 36 H 8.644123 6.864234 4.862224 3.962631 5.183233 37 H 6.622213 9.744953 9.769762 5.004038 7.563930 38 H 4.582533 11.780954 11.258147 6.901475 8.593275 39 H 2.675740 14.044738 13.147107 9.023541 9.926473 40 H 2.676284 13.175247 11.214515 8.457646 7.789426 41 H 4.595484 10.706390 8.908685 6.115195 5.976602 42 H 11.090017 5.195991 2.573574 4.785764 6.274967 43 H 11.395356 4.810143 3.531715 4.753148 7.328330 36 37 38 39 40 36 H 0.000000 37 H 5.552364 0.000000 38 H 6.594273 2.276923 0.000000 39 H 8.315430 4.704762 2.453446 0.000000 40 H 6.585975 6.322755 4.956694 4.303559 0.000000 41 H 4.189064 4.778133 4.296517 4.955461 2.475079 42 H 2.492213 7.491430 8.827518 10.691459 8.991727 43 H 3.229897 6.972902 8.524546 10.600614 9.603755 41 42 43 41 H 0.000000 42 H 6.651541 0.000000 43 H 7.229391 1.775667 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258089 0.0643675 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2595806253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2254278975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2788 1249. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2326 1626. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464423 A.U. after 11 cycles NFock= 11 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 0.000024209 -0.000001416 -0.000016853 2 9 -0.000003492 -0.000002615 -0.000001446 3 9 0.000000559 0.000000776 -0.000002361 4 8 0.000014032 -0.000006118 0.000004804 5 1 -0.000002004 0.000003545 0.000000854 6 7 0.000000511 0.000001387 -0.000001154 7 7 -0.000011877 0.000010365 -0.000001513 8 7 0.000016529 -0.000010105 -0.000001167 9 7 -0.000007470 -0.000005898 -0.000003123 10 7 -0.008284982 0.011919094 0.026491579 11 6 0.000001858 0.000001332 -0.000000321 12 6 0.000003012 -0.000000768 0.000000875 13 6 0.000003132 -0.000002716 0.000018648 14 6 -0.000032410 0.000012434 -0.000046202 15 6 0.000002755 0.000022666 0.000023534 16 6 0.000005841 -0.000006049 -0.000009262 17 6 0.000005416 0.000000426 -0.000005567 18 6 -0.000004511 -0.000000937 -0.000005678 19 6 -0.000002464 0.000002493 0.000000493 20 6 -0.000005344 -0.000003898 0.000002924 21 6 0.000012283 -0.000020938 0.000011743 22 6 -0.000005999 -0.000011063 -0.000023340 23 6 -0.000001841 0.000018572 0.000003961 24 6 -0.000001581 -0.000024101 -0.000005957 25 6 -0.000020934 0.000030555 0.000065667 26 6 0.000062044 -0.000001449 -0.000109994 27 6 0.000033852 0.000322542 0.000046576 28 6 0.000206914 -0.000292757 -0.000653684 29 6 -0.000125994 -0.000201077 0.000234088 30 6 -0.000001173 -0.000085524 -0.000088235 31 6 0.008105691 -0.011667397 -0.025925086 32 1 0.000000175 0.000001901 -0.000000225 33 1 -0.000002937 0.000003649 0.000000024 34 1 -0.000001626 0.000000940 0.000010161 35 1 -0.000001242 -0.000002110 0.000004880 36 1 0.000015947 -0.000010101 -0.000003869 37 1 0.000000313 0.000003097 -0.000000561 38 1 0.000005343 -0.000010523 -0.000015011 39 1 -0.000002033 -0.000005229 0.000009836 40 1 -0.000001810 0.000008758 0.000004793 41 1 0.000004892 -0.000007159 -0.000010489 42 1 -0.000009457 0.000007950 -0.000006405 43 1 0.000005874 0.000007463 0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.026491579 RMS 0.003722207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208165 RMS 0.001967035 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329696 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23925 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59850 -0.00000 0.00000 -0.00000 -0.00000 2.59850 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56072 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74561 0.00000 0.00000 0.00001 0.00001 2.74562 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98243 -0.00000 0.00000 -0.00001 -0.00001 2.98242 R22 2.77198 0.00000 0.00000 0.00001 0.00001 2.77199 R23 2.78933 -0.00000 0.00000 -0.00000 -0.00000 2.78933 R24 2.77218 -0.00000 0.00000 -0.00000 -0.00000 2.77218 R25 2.99875 0.00000 0.00000 0.00001 0.00001 2.99876 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73221 -0.00000 0.00000 -0.00000 -0.00000 2.73221 R29 2.55880 0.00000 0.00000 0.00000 0.00000 2.55880 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53093 0.00000 0.00000 0.00001 0.00001 2.53093 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09509 0.00000 0.00000 0.00001 0.00001 2.09510 A7 2.27733 -0.00000 0.00000 -0.00000 -0.00000 2.27733 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89057 -0.00000 0.00000 -0.00001 -0.00001 1.89056 A17 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96298 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90533 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00345 0.00001 0.00000 0.00001 0.00001 2.00346 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A25 2.11396 -0.00001 0.00000 -0.00001 -0.00001 2.11395 A26 2.02330 0.00000 0.00000 0.00000 0.00000 2.02330 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11422 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A43 2.11166 0.00000 0.00000 0.00000 0.00000 2.11166 A44 2.19298 0.00001 0.00000 0.00001 0.00001 2.19300 A45 2.02674 -0.00001 0.00000 -0.00001 -0.00001 2.02673 A46 2.12884 0.00000 0.00000 0.00000 0.00000 2.12885 A47 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A48 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19524 0.00001 0.00000 0.00002 0.00002 2.19525 A51 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24928 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07285 0.00002 0.00000 0.00003 0.00003 2.07288 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A77 3.14137 0.00001 0.00000 0.00001 0.00001 3.14138 D1 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D2 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D3 -0.00755 -0.00000 0.00000 -0.00000 -0.00000 -0.00755 D4 3.12374 -0.00000 0.00000 -0.00000 -0.00000 3.12374 D5 -0.84812 -0.00001 0.00000 -0.00001 -0.00001 -0.84813 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67875 D7 2.90064 0.00000 0.00000 0.00000 0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D10 0.00694 0.00000 0.00000 0.00000 0.00000 0.00695 D11 -3.13296 0.00000 0.00000 0.00000 0.00000 -3.13296 D12 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D13 3.11760 -0.00000 0.00000 -0.00000 -0.00000 3.11760 D14 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D17 3.13590 -0.00000 0.00000 -0.00001 -0.00001 3.13589 D18 -3.11932 0.00000 0.00000 0.00000 0.00000 -3.11932 D19 0.02066 0.00000 0.00000 0.00000 0.00000 0.02067 D20 -0.84312 0.00001 0.00000 0.00001 0.00001 -0.84310 D21 -2.99762 0.00001 0.00000 0.00001 0.00001 -2.99761 D22 1.21266 0.00001 0.00000 0.00001 0.00001 1.21267 D23 2.26976 0.00000 0.00000 0.00000 0.00000 2.26977 D24 0.11526 0.00000 0.00000 0.00001 0.00001 0.11526 D25 -1.95765 0.00000 0.00000 0.00001 0.00001 -1.95764 D26 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D27 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13053 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17848 0.00000 0.00000 0.00001 0.00001 1.17848 D31 -1.30515 -0.00000 0.00000 -0.00001 -0.00001 -1.30516 D32 -2.61119 -0.00000 0.00000 -0.00001 -0.00001 -2.61119 D33 -2.99293 0.00000 0.00000 0.00000 0.00000 -2.99293 D34 0.80663 -0.00001 0.00000 -0.00001 -0.00001 0.80662 D35 -0.49941 -0.00001 0.00000 -0.00001 -0.00001 -0.49942 D36 -0.89585 0.00000 0.00000 0.00000 0.00000 -0.89585 D37 2.90370 -0.00001 0.00000 -0.00001 -0.00001 2.90369 D38 1.59767 -0.00001 0.00000 -0.00001 -0.00001 1.59766 D39 -0.03283 -0.00000 0.00000 -0.00000 -0.00000 -0.03283 D40 -2.58432 0.00000 0.00000 0.00000 0.00000 -2.58431 D41 2.44111 0.00000 0.00000 0.00001 0.00001 2.44112 D42 -0.11037 0.00001 0.00000 0.00001 0.00001 -0.11036 D43 0.08248 -0.00001 0.00000 -0.00001 -0.00001 0.08246 D44 2.67927 -0.00001 0.00000 -0.00001 -0.00001 2.67926 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19703 0.00000 0.00000 0.00000 0.00000 0.19703 D47 -2.87312 0.00001 0.00000 0.00001 0.00001 -2.87311 D48 0.28437 0.00001 0.00000 0.00001 0.00001 0.28438 D49 -0.25169 0.00000 0.00000 0.00000 0.00000 -0.25169 D50 2.90580 0.00000 0.00000 0.00000 0.00000 2.90580 D51 2.31257 0.00000 0.00000 0.00000 0.00000 2.31257 D52 -0.81313 0.00000 0.00000 0.00001 0.00001 -0.81312 D53 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D54 3.06278 -0.00000 0.00000 -0.00000 -0.00000 3.06277 D55 -2.55536 0.00000 0.00000 0.00000 0.00000 -2.55535 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16958 0.00000 0.00000 0.00000 0.00000 1.16958 D58 -2.06708 -0.00000 0.00000 -0.00000 -0.00000 -2.06708 D59 -0.23741 -0.00001 0.00000 -0.00001 -0.00001 -0.23743 D60 -2.57409 -0.00001 0.00000 -0.00001 -0.00001 -2.57410 D61 2.28062 -0.00000 0.00000 -0.00001 -0.00001 2.28061 D62 -0.05605 -0.00000 0.00000 -0.00001 -0.00001 -0.05606 D63 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D64 -0.20724 -0.00000 0.00000 -0.00000 -0.00000 -0.20724 D65 -0.02918 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91829 -0.00000 0.00000 -0.00001 -0.00001 2.91829 D67 -2.85068 -0.00000 0.00000 -0.00000 -0.00000 -2.85068 D68 0.45755 0.00000 0.00000 0.00000 0.00000 0.45756 D69 0.48149 0.00000 0.00000 0.00000 0.00000 0.48149 D70 -2.49346 0.00000 0.00000 0.00001 0.00001 -2.49345 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24876 D72 2.71517 -0.00000 0.00000 -0.00000 -0.00000 2.71517 D73 2.79717 -0.00000 0.00000 -0.00000 -0.00000 2.79716 D74 -0.24652 -0.00000 0.00000 -0.00000 -0.00000 -0.24652 D75 -0.05555 0.00001 0.00000 0.00002 0.00002 -0.05553 D76 3.06953 0.00001 0.00000 0.00002 0.00002 3.06954 D77 1.28183 0.00001 0.00000 0.00002 0.00002 1.28185 D78 -1.87628 0.00001 0.00000 0.00002 0.00002 -1.87626 D79 -2.67321 0.00001 0.00000 0.00002 0.00002 -2.67319 D80 0.45186 0.00001 0.00000 0.00002 0.00002 0.45188 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D83 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12283 D84 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D85 -2.95983 0.00001 0.00000 0.00002 0.00002 -2.95981 D86 0.18240 0.00001 0.00000 0.00002 0.00002 0.18242 D87 0.19190 0.00001 0.00000 0.00002 0.00002 0.19192 D88 -2.94906 0.00001 0.00000 0.00002 0.00002 -2.94904 D89 -3.13226 -0.00000 0.00000 -0.00000 -0.00000 -3.13226 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00870 0.00000 0.00000 0.00000 0.00000 0.00870 D92 -3.12100 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D97 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12527 -0.00000 0.00000 -0.00000 -0.00000 3.12527 D100 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01042 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13995 D103 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D104 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D112 0.00127 0.00000 0.00000 0.00000 0.00000 0.00128 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044174 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.912393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723549 5.242714 7.312681 2 9 0 -1.079862 8.008525 3.876535 3 9 0 3.941286 9.709935 4.071980 4 8 0 3.115792 5.632665 4.851299 5 1 0 3.285233 5.417761 3.912340 6 7 0 5.204382 7.490633 0.929047 7 7 0 4.351846 6.050228 2.435683 8 7 0 4.957411 7.086580 3.063577 9 7 0 2.066477 7.505117 8.474273 10 7 0 -0.537214 9.415491 15.390681 11 6 0 4.523896 6.341567 1.158841 12 6 0 5.454727 7.932566 2.150921 13 6 0 4.961153 7.155825 4.514838 14 6 0 3.563083 6.916843 5.055332 15 6 0 2.448570 8.029687 4.954122 16 6 0 1.092617 7.556007 4.613922 17 6 0 0.153140 8.429731 4.203249 18 6 0 0.393017 9.848720 4.342291 19 6 0 1.682089 10.262862 4.326120 20 6 0 2.690600 9.393615 4.471282 21 6 0 3.117495 7.538872 6.306829 22 6 0 2.336355 6.872583 7.369062 23 6 0 1.064158 5.466726 8.878982 24 6 0 1.344783 6.720900 9.346320 25 6 0 0.942810 7.282047 10.650953 26 6 0 0.401147 6.472168 11.657139 27 6 0 0.017885 7.014247 12.873256 28 6 0 0.178565 8.385822 13.101836 29 6 0 0.725034 9.204775 12.107794 30 6 0 1.102723 8.651466 10.894368 31 6 0 -0.215023 8.952113 14.360772 32 1 0 4.145663 5.701881 0.374829 33 1 0 5.978633 8.838410 2.416234 34 1 0 0.857493 6.504368 4.711873 35 1 0 -0.448551 10.485857 4.609428 36 1 0 3.761557 8.312777 6.711500 37 1 0 0.506046 4.674645 9.356184 38 1 0 0.284424 5.405549 11.501307 39 1 0 -0.399339 6.379844 13.646783 40 1 0 0.850137 10.266573 12.286933 41 1 0 1.526132 9.279681 10.120021 42 1 0 5.360593 8.121789 4.809498 43 1 0 5.604488 6.365829 4.910088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226464 0.000000 3 F 5.947820 5.305179 0.000000 4 O 2.854611 4.919186 4.232365 0.000000 5 H 3.745907 5.076160 4.344957 0.978028 0.000000 6 N 7.610527 6.960433 4.049536 4.816463 4.108524 7 N 5.598672 5.951003 4.029825 2.745430 1.928261 8 N 5.649123 6.161132 2.988541 2.949810 2.510286 9 N 2.566196 5.593931 5.268426 4.211066 5.162718 10 N 9.368948 11.612475 12.176069 11.778489 12.741478 11 C 6.849757 6.447225 4.491294 4.014915 3.157445 12 C 6.913810 6.759022 3.023245 4.248788 3.759461 13 C 4.687216 6.134199 2.785630 2.416315 2.488490 14 C 3.358901 4.913072 2.985194 1.375068 1.905487 15 C 3.722321 3.689374 2.414458 2.490275 2.933849 16 C 3.610083 2.338413 3.612205 2.801577 3.141955 17 C 4.721422 1.343298 4.000775 4.125634 4.355066 18 C 5.639931 2.402627 3.561255 5.044572 5.308782 19 C 5.841503 3.593402 2.339719 4.875453 5.120185 20 C 5.122374 4.060614 1.350450 3.803938 4.058746 21 C 2.868303 4.872854 3.222840 2.398373 3.203252 22 C 1.742178 5.015840 4.636499 2.912739 3.868566 23 C 1.714140 6.006833 7.027799 4.523159 5.440874 24 C 2.542476 6.120085 6.595061 4.952368 5.915375 25 C 3.989046 7.107159 7.626820 6.409235 7.373697 26 C 4.704744 8.067935 8.974985 7.375197 8.331365 27 C 6.080100 9.117820 10.006112 8.709627 9.670696 28 C 6.766122 9.318378 9.871658 9.180334 10.144339 29 C 6.299846 8.511304 8.670281 8.434004 9.384112 30 C 4.983321 7.377468 7.464769 7.048708 7.998057 31 C 8.197151 10.562080 11.122429 10.608635 11.572086 32 H 7.362830 6.699901 5.456665 4.593931 3.651718 33 H 7.416870 7.255587 2.766195 4.939858 4.603648 34 H 3.017620 2.591066 4.493874 2.424711 2.777389 35 H 6.286187 2.659485 4.490164 6.026319 6.333457 36 H 3.733654 5.618624 2.991893 3.325712 4.055034 37 H 2.445592 6.607301 8.067083 5.293635 6.157235 38 H 4.431950 8.171530 9.332485 7.231240 8.160724 39 H 6.776471 9.928417 11.027574 9.501314 10.452802 40 H 7.123565 8.919556 8.794913 9.049583 9.978701 41 H 4.921101 6.883906 6.526629 6.602059 7.519586 42 H 5.270966 6.508665 2.254013 3.352107 3.524739 43 H 4.700587 6.960404 3.827756 2.595109 2.696901 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186429 1.354617 0.000000 9 N 8.171725 6.618473 6.148845 0.000000 10 N 15.678325 14.249908 13.695701 7.633180 0.000000 11 C 1.355072 1.320911 2.090694 7.804377 15.414574 12 C 1.323236 2.200145 1.340133 7.186636 14.608000 13 C 3.609592 2.432383 1.452917 4.917141 12.394438 14 C 4.477648 2.869797 2.437222 3.778234 11.396276 15 C 4.907780 3.726024 3.279922 3.579473 10.943360 16 C 5.521703 4.199366 4.190533 3.981620 11.056788 17 C 6.092402 5.139597 5.117024 4.770473 11.251975 18 C 6.352955 5.808271 5.486184 5.036488 11.095943 19 C 5.624225 5.333633 4.733975 4.996007 11.316707 20 C 4.742137 4.252251 3.527389 4.469887 11.386507 21 C 5.768706 4.327292 3.756134 2.409064 9.969702 22 C 7.076818 5.392281 5.045089 1.301701 8.892140 23 C 9.189076 7.257097 7.183333 2.307265 7.781989 24 C 9.291904 7.566316 7.256560 1.377064 6.880191 25 C 10.616966 8.979397 8.586239 2.459741 5.404357 26 C 11.798318 10.040982 9.746094 3.737773 4.845926 27 C 13.030382 11.342640 10.983349 4.877370 3.523001 28 C 13.199886 11.689230 11.193392 5.074859 2.609860 29 C 12.164178 10.800679 10.207723 4.229750 3.523495 30 C 10.838762 9.427226 8.867286 2.846014 4.846644 31 C 14.557373 13.095227 12.564270 6.476875 1.174410 32 H 2.151203 2.100232 3.131404 8.554277 16.161561 33 H 2.151207 3.228123 2.128581 7.333653 14.530161 34 H 5.846190 4.194972 4.457037 4.076615 11.156020 35 H 7.380531 6.887945 6.570325 5.490646 10.834618 36 H 6.016181 4.873416 4.030009 2.575456 9.748004 37 H 10.050910 8.035903 8.076446 3.350267 7.744622 38 H 11.845938 9.957161 9.790707 4.092289 5.646411 39 H 13.941892 12.180771 11.882697 5.839636 3.503618 40 H 12.476653 11.273272 10.585478 4.862252 3.504616 41 H 10.060031 8.801311 8.147194 2.479826 5.661775 42 H 3.934548 3.308163 2.069409 4.966091 12.182743 43 H 4.156196 2.791308 2.085137 5.149651 12.524526 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480938 2.536740 0.000000 14 C 4.054226 3.611872 1.517843 0.000000 15 C 4.643370 4.111490 2.696234 1.578228 0.000000 16 C 5.018578 5.023563 3.890442 2.589706 1.476049 17 C 5.721220 5.706667 4.983665 3.826564 2.448029 18 C 6.284793 5.839062 5.305593 4.376487 2.812208 19 C 5.786543 4.939086 4.521234 3.907139 2.443144 20 C 4.862945 3.893473 3.188261 2.690118 1.466974 21 C 5.469303 4.784268 2.599429 1.466871 1.586876 22 C 6.605615 6.170641 3.887979 2.619192 2.680190 23 C 8.505040 8.403825 6.089776 4.792469 4.887728 24 C 8.791215 8.374578 6.050662 4.834442 4.714093 25 C 10.188663 9.645264 7.335865 6.189521 5.939710 26 C 11.279556 10.864604 8.501383 7.333446 7.179711 27 C 12.569175 12.056992 9.711802 8.584746 8.345780 28 C 12.872296 12.164122 9.905684 8.852066 8.465518 29 C 11.937708 11.096298 8.932854 7.938915 7.451606 30 C 10.574523 9.793090 7.604132 6.569370 6.122453 31 C 14.267560 13.500593 11.267735 10.247322 9.819911 32 H 1.080246 3.137532 4.463032 4.870590 5.410058 33 H 3.151432 1.079547 2.875847 4.061052 4.422245 34 H 5.108136 5.452778 4.159717 2.758318 2.217388 35 H 7.335320 6.885655 6.353185 5.387940 3.813778 36 H 5.941284 4.879577 2.757334 2.175066 2.211889 37 H 9.279988 9.328414 7.031562 5.733259 5.865821 38 H 11.216766 10.979415 8.587549 7.388112 7.378025 39 H 13.423427 12.993686 10.617412 9.476401 9.294887 40 H 12.358665 11.374910 9.326450 8.418837 7.831268 41 H 9.895547 8.986386 6.908561 5.948382 5.394432 42 H 4.146873 2.666965 1.086031 2.177929 2.917066 43 H 3.903860 3.176492 1.092793 2.119445 3.567937 16 17 18 19 20 16 C 0.000000 17 C 1.347094 0.000000 18 C 2.412416 1.445822 0.000000 19 C 2.785206 2.390220 1.354061 0.000000 20 C 2.439406 2.727566 2.345772 1.339313 0.000000 21 C 2.639386 3.742469 4.076467 3.661110 2.644153 22 C 3.099153 4.148917 4.668543 4.602342 3.857229 23 C 4.749383 5.609976 6.343017 6.641785 6.123201 24 C 4.812129 5.548991 5.977410 6.153185 5.720195 25 C 6.045100 6.596487 6.832957 7.031025 6.760312 26 C 7.159591 7.710644 8.056561 8.351887 8.087830 27 C 8.346565 8.785836 8.997352 9.293903 9.132249 28 C 8.577223 8.898731 8.883450 9.099289 9.045022 29 C 7.681905 7.963013 7.799227 7.911381 7.887676 30 C 6.375275 6.761800 6.698269 6.787794 6.657941 31 C 9.932779 10.177607 10.076883 10.296181 10.316956 32 H 5.543355 6.167512 6.857067 6.518009 5.703247 33 H 5.508861 6.107112 5.994124 4.912945 3.916968 34 H 1.082045 2.112305 3.396618 3.867175 3.430147 35 H 3.310474 2.180520 1.088827 2.160930 3.326612 36 H 3.477898 4.396098 4.395376 3.717131 2.708087 37 H 5.579907 6.385762 7.205758 7.610046 7.134649 38 H 7.260420 7.900921 8.426450 8.776689 8.433007 39 H 9.230485 9.679236 9.961652 10.309459 10.140038 40 H 8.141318 8.318999 7.968745 8.004168 8.076742 41 H 5.785855 6.133165 5.915228 5.878798 5.768642 42 H 4.309755 5.251661 5.279904 4.283602 2.976709 43 H 4.675598 5.871670 6.293834 5.559955 4.225018 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889209 2.423794 0.000000 24 C 3.612491 2.217155 1.367519 0.000000 25 C 4.864836 3.588932 2.539684 1.475986 0.000000 26 C 6.094442 4.721543 3.027979 2.508426 1.400612 27 C 7.280164 5.974239 4.409505 3.779681 2.421949 28 C 7.451628 6.309568 5.209404 4.270354 2.794498 29 C 6.492326 5.521871 4.951085 3.765562 2.422126 30 C 5.132513 4.136914 3.769063 2.486389 1.400047 31 C 8.830001 7.727741 6.620744 5.705789 4.229947 32 H 6.294465 7.318704 9.048292 9.453623 10.879058 33 H 5.001164 6.454546 8.791327 8.601309 9.777135 34 H 2.953251 3.063213 4.299327 4.665023 5.990387 35 H 4.927735 5.331701 6.760847 6.311030 6.978561 36 H 1.085128 2.130198 4.480395 3.913712 4.952476 37 H 4.931737 3.482760 1.080094 2.211501 2.943762 38 H 6.289670 4.841287 2.736479 2.738334 2.162826 39 H 8.221094 6.865610 5.070260 4.653199 3.404458 40 H 6.952907 6.157391 5.890540 4.632890 3.404764 41 H 4.483669 3.744110 4.036363 2.679339 2.147719 42 H 2.759218 4.154263 6.486094 6.218680 7.371877 43 H 3.084161 4.121170 6.097138 6.160464 7.451726 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788393 2.425780 1.399083 0.000000 30 C 2.413165 2.788075 2.407810 1.386075 0.000000 31 C 3.720137 2.454032 1.435450 2.454273 3.720591 32 H 11.912400 13.227681 13.598460 12.713514 11.341086 33 H 11.049968 12.174047 12.166664 11.029998 9.782035 34 H 6.960317 8.220286 8.625097 7.874604 6.549306 35 H 8.154871 8.975550 8.770656 7.697010 6.728440 36 H 6.256160 7.325879 7.326633 6.255886 4.967946 37 H 2.921727 4.252274 5.282990 5.304846 4.305478 38 H 1.084244 2.131009 3.384513 3.872478 3.402053 39 H 2.146622 1.083921 2.157519 3.407777 3.871982 40 H 3.872433 3.407939 2.156919 1.084046 2.147465 41 H 3.392705 3.871344 3.392070 2.144437 1.083301 42 H 8.614380 9.736292 9.781922 8.713575 7.445512 43 H 8.521077 9.748981 10.031238 9.147439 7.829535 31 32 33 34 35 31 C 0.000000 32 H 15.006205 0.000000 33 H 13.455344 4.167124 0.000000 34 H 10.012142 5.501454 6.078140 0.000000 35 H 9.873986 7.869248 6.988053 4.191480 0.000000 36 H 8.644842 6.864234 4.862205 3.962630 5.183242 37 H 6.622883 9.745089 9.769803 5.004101 7.563937 38 H 4.583024 11.781149 11.258201 6.901610 8.593298 39 H 2.675878 14.044979 13.147179 9.023733 9.926507 40 H 2.676411 13.175550 11.214804 8.457882 7.789657 41 H 4.595964 10.706604 8.908862 6.115350 5.976694 42 H 11.090706 5.195989 2.573564 4.785760 6.274951 43 H 11.396095 4.810153 3.531707 4.753151 7.328323 36 37 38 39 40 36 H 0.000000 37 H 5.552360 0.000000 38 H 6.594290 2.277035 0.000000 39 H 8.315493 4.704962 2.453539 0.000000 40 H 6.586284 6.322764 4.956490 4.303144 0.000000 41 H 4.189277 4.778115 4.296357 4.955254 2.475163 42 H 2.492189 7.491447 8.827556 10.691529 8.992015 43 H 3.229874 6.972946 8.524633 10.600753 9.604035 41 42 43 41 H 0.000000 42 H 6.651726 0.000000 43 H 7.229586 1.775669 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257272 0.0643106 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3881352867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3539927917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452154 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002907 -0.000007184 0.000027892 2 9 0.000003621 -0.000000351 0.000000633 3 9 -0.000004326 -0.000001106 -0.000001486 4 8 0.000009231 -0.000004527 0.000013028 5 1 -0.000001818 0.000000955 -0.000002847 6 7 0.000000953 0.000001846 0.000000924 7 7 -0.000013229 0.000008694 0.000000545 8 7 0.000013814 -0.000009706 0.000000959 9 7 -0.000007763 0.000012965 -0.000004164 10 7 0.009137399 -0.013148178 -0.029213683 11 6 0.000001125 0.000000679 0.000000244 12 6 0.000003929 0.000000734 -0.000000325 13 6 0.000006660 -0.000003037 0.000017470 14 6 -0.000032853 0.000011379 -0.000052988 15 6 0.000006498 0.000012931 0.000033904 16 6 -0.000000381 -0.000007526 -0.000008304 17 6 0.000000777 -0.000005506 -0.000008180 18 6 -0.000002507 0.000004797 -0.000005031 19 6 -0.000002230 -0.000008772 -0.000000117 20 6 -0.000001662 0.000012635 0.000001054 21 6 0.000010681 -0.000013160 0.000012324 22 6 -0.000010316 0.000027918 0.000021536 23 6 -0.000005902 -0.000018270 -0.000009550 24 6 0.000012668 0.000021479 0.000010908 25 6 0.000016321 -0.000033513 -0.000075410 26 6 -0.000038002 -0.000006511 0.000132820 27 6 -0.000048899 -0.000356614 -0.000056093 28 6 -0.000225921 0.000318969 0.000722219 29 6 0.000145502 0.000217929 -0.000254790 30 6 -0.000030407 0.000098441 0.000085513 31 6 -0.008944085 0.012863825 0.028588746 32 1 0.000000225 0.000001861 -0.000000057 33 1 -0.000002743 0.000003561 -0.000000162 34 1 -0.000002765 0.000000707 0.000007673 35 1 -0.000000467 -0.000002832 0.000005615 36 1 0.000014427 -0.000011581 -0.000000815 37 1 -0.000001050 -0.000003597 -0.000001197 38 1 -0.000003541 0.000009002 0.000015844 39 1 0.000006981 0.000001636 -0.000009594 40 1 -0.000002264 -0.000011505 -0.000005412 41 1 -0.000001640 0.000005693 0.000013876 42 1 -0.000008904 0.000007109 -0.000006033 43 1 0.000005770 0.000007729 0.000002512 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213683 RMS 0.004104823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313345 RMS 0.002169231 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329767 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23925 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59850 0.00000 0.00000 0.00000 0.00000 2.59850 R7 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74561 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98242 -0.00000 0.00000 -0.00000 -0.00000 2.98241 R22 2.77199 -0.00000 0.00000 -0.00000 -0.00000 2.77198 R23 2.78933 0.00000 0.00000 0.00001 0.00001 2.78933 R24 2.77218 0.00000 0.00000 0.00001 0.00001 2.77218 R25 2.99876 -0.00001 0.00000 -0.00001 -0.00001 2.99875 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73221 0.00000 0.00000 0.00000 0.00000 2.73221 R29 2.55880 -0.00000 0.00000 -0.00000 -0.00000 2.55880 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53093 -0.00000 0.00000 -0.00001 -0.00001 2.53093 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86639 0.00000 0.00000 0.00000 0.00000 1.86639 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A7 2.27733 0.00000 0.00000 0.00000 0.00000 2.27733 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89056 0.00000 0.00000 0.00000 0.00000 1.89057 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96298 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11367 0.00001 0.00000 0.00001 0.00001 2.11368 A25 2.11395 -0.00000 0.00000 -0.00000 -0.00000 2.11395 A26 2.02330 -0.00001 0.00000 -0.00001 -0.00001 2.02330 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11421 0.00000 0.00000 0.00001 0.00001 2.11422 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A43 2.11166 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A44 2.19300 -0.00001 0.00000 -0.00001 -0.00001 2.19299 A45 2.02673 0.00000 0.00000 0.00000 0.00000 2.02673 A46 2.12885 -0.00001 0.00000 -0.00001 -0.00001 2.12884 A47 1.92570 0.00000 0.00000 0.00001 0.00001 1.92571 A48 1.94695 0.00000 0.00000 0.00001 0.00001 1.94696 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19525 -0.00001 0.00000 -0.00002 -0.00002 2.19524 A51 2.09550 0.00000 0.00000 0.00001 0.00001 2.09551 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24928 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07288 -0.00002 0.00000 -0.00003 -0.00003 2.07285 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14162 -0.00001 0.00000 -0.00001 -0.00001 3.14162 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D2 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13249 D3 -0.00755 0.00000 0.00000 0.00000 0.00000 -0.00755 D4 3.12374 -0.00000 0.00000 -0.00000 -0.00000 3.12373 D5 -0.84813 -0.00001 0.00000 -0.00001 -0.00001 -0.84814 D6 1.67875 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90064 -0.00000 0.00000 -0.00000 -0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D10 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D11 -3.13296 0.00000 0.00000 0.00000 0.00000 -3.13296 D12 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D13 3.11760 -0.00000 0.00000 -0.00000 -0.00000 3.11760 D14 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D17 3.13589 -0.00000 0.00000 -0.00000 -0.00000 3.13589 D18 -3.11932 0.00000 0.00000 0.00000 0.00000 -3.11932 D19 0.02067 0.00000 0.00000 0.00000 0.00000 0.02067 D20 -0.84310 0.00001 0.00000 0.00001 0.00001 -0.84309 D21 -2.99761 0.00001 0.00000 0.00001 0.00001 -2.99760 D22 1.21267 0.00001 0.00000 0.00001 0.00001 1.21268 D23 2.26977 0.00000 0.00000 0.00001 0.00001 2.26977 D24 0.11526 0.00000 0.00000 0.00001 0.00001 0.11527 D25 -1.95764 0.00000 0.00000 0.00000 0.00000 -1.95764 D26 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D27 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17848 0.00000 0.00000 0.00000 0.00000 1.17849 D31 -1.30516 -0.00001 0.00000 -0.00001 -0.00001 -1.30516 D32 -2.61119 -0.00001 0.00000 -0.00001 -0.00001 -2.61120 D33 -2.99293 0.00000 0.00000 0.00000 0.00000 -2.99293 D34 0.80662 -0.00001 0.00000 -0.00001 -0.00001 0.80661 D35 -0.49942 -0.00001 0.00000 -0.00001 -0.00001 -0.49943 D36 -0.89585 0.00000 0.00000 0.00001 0.00001 -0.89585 D37 2.90369 -0.00000 0.00000 -0.00001 -0.00001 2.90369 D38 1.59766 -0.00000 0.00000 -0.00001 -0.00001 1.59765 D39 -0.03283 -0.00001 0.00000 -0.00001 -0.00001 -0.03284 D40 -2.58431 -0.00000 0.00000 -0.00000 -0.00000 -2.58432 D41 2.44112 0.00000 0.00000 0.00000 0.00000 2.44113 D42 -0.11036 0.00001 0.00000 0.00001 0.00001 -0.11035 D43 0.08246 -0.00001 0.00000 -0.00001 -0.00001 0.08245 D44 2.67926 -0.00001 0.00000 -0.00001 -0.00001 2.67925 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39976 D46 0.19703 0.00000 0.00000 0.00000 0.00000 0.19703 D47 -2.87311 0.00000 0.00000 0.00000 0.00000 -2.87311 D48 0.28438 0.00000 0.00000 0.00001 0.00001 0.28439 D49 -0.25169 0.00000 0.00000 0.00000 0.00000 -0.25169 D50 2.90580 0.00000 0.00000 0.00000 0.00000 2.90581 D51 2.31257 0.00000 0.00000 0.00001 0.00001 2.31258 D52 -0.81312 0.00001 0.00000 0.00001 0.00001 -0.81311 D53 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D54 3.06277 -0.00000 0.00000 -0.00001 -0.00001 3.06277 D55 -2.55535 0.00000 0.00000 0.00000 0.00000 -2.55535 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16958 0.00000 0.00000 0.00000 0.00000 1.16958 D58 -2.06708 -0.00000 0.00000 -0.00000 -0.00000 -2.06708 D59 -0.23743 -0.00000 0.00000 -0.00000 -0.00000 -0.23743 D60 -2.57410 -0.00001 0.00000 -0.00001 -0.00001 -2.57411 D61 2.28061 0.00000 0.00000 0.00000 0.00000 2.28062 D62 -0.05606 -0.00000 0.00000 -0.00001 -0.00001 -0.05607 D63 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D64 -0.20724 -0.00000 0.00000 -0.00000 -0.00000 -0.20724 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91829 -0.00000 0.00000 -0.00001 -0.00001 2.91828 D67 -2.85068 -0.00000 0.00000 -0.00000 -0.00000 -2.85068 D68 0.45756 0.00000 0.00000 0.00000 0.00000 0.45756 D69 0.48149 0.00000 0.00000 0.00000 0.00000 0.48149 D70 -2.49345 0.00000 0.00000 0.00001 0.00001 -2.49345 D71 -0.24876 -0.00000 0.00000 -0.00000 -0.00000 -0.24876 D72 2.71517 -0.00000 0.00000 -0.00001 -0.00001 2.71516 D73 2.79716 -0.00000 0.00000 -0.00001 -0.00001 2.79716 D74 -0.24652 -0.00000 0.00000 -0.00000 -0.00000 -0.24652 D75 -0.05553 0.00001 0.00000 0.00002 0.00002 -0.05551 D76 3.06954 0.00001 0.00000 0.00002 0.00002 3.06956 D77 1.28185 0.00001 0.00000 0.00001 0.00001 1.28186 D78 -1.87626 0.00001 0.00000 0.00001 0.00001 -1.87625 D79 -2.67319 0.00001 0.00000 0.00002 0.00002 -2.67317 D80 0.45188 0.00001 0.00000 0.00002 0.00002 0.45190 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D83 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12283 D84 0.00903 0.00000 0.00000 0.00000 0.00000 0.00904 D85 -2.95981 0.00001 0.00000 0.00001 0.00001 -2.95980 D86 0.18242 0.00001 0.00000 0.00001 0.00001 0.18243 D87 0.19192 0.00001 0.00000 0.00001 0.00001 0.19193 D88 -2.94904 0.00001 0.00000 0.00001 0.00001 -2.94902 D89 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00870 0.00000 0.00000 0.00000 0.00000 0.00870 D92 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12100 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D97 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12527 -0.00000 0.00000 -0.00000 -0.00000 3.12527 D100 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D103 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D104 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D112 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044210 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.230650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723394 5.243029 7.313425 2 9 0 -1.080050 8.008641 3.877178 3 9 0 3.941103 9.710039 4.072438 4 8 0 3.115582 5.632819 4.852058 5 1 0 3.285003 5.417842 3.913110 6 7 0 5.204138 7.490457 0.929650 7 7 0 4.351590 6.050189 2.436411 8 7 0 4.957196 7.086573 3.064214 9 7 0 2.066315 7.505513 8.474874 10 7 0 -0.529959 9.405570 15.367286 11 6 0 4.523625 6.341426 1.159545 12 6 0 5.454517 7.932478 2.151485 13 6 0 4.960962 7.155927 4.515468 14 6 0 3.562893 6.917008 5.055989 15 6 0 2.448394 8.029857 4.954721 16 6 0 1.092431 7.556160 4.614570 17 6 0 0.152956 8.429861 4.203846 18 6 0 0.392843 9.848859 4.342789 19 6 0 1.681915 10.262991 4.326574 20 6 0 2.690424 9.393753 4.471782 21 6 0 3.117330 7.539128 6.307448 22 6 0 2.336193 6.872917 7.369722 23 6 0 1.064002 5.467110 8.879688 24 6 0 1.344630 6.721321 9.346935 25 6 0 0.942660 7.282524 10.651487 26 6 0 0.400986 6.472599 11.657740 27 6 0 0.017716 7.014632 12.873756 28 6 0 0.178426 8.386427 13.102209 29 6 0 0.724957 9.205487 12.108005 30 6 0 1.102594 8.652048 10.894739 31 6 0 -0.215016 8.952575 14.360609 32 1 0 4.145360 5.701691 0.375588 33 1 0 5.978449 8.838329 2.416719 34 1 0 0.857299 6.504531 4.712599 35 1 0 -0.448717 10.486018 4.609898 36 1 0 3.761409 8.313049 6.712061 37 1 0 0.505890 4.675053 9.356935 38 1 0 0.284296 5.405980 11.501946 39 1 0 -0.399493 6.380270 13.647312 40 1 0 0.850051 10.267292 12.287049 41 1 0 1.525998 9.280171 10.120322 42 1 0 5.360422 8.121906 4.810051 43 1 0 5.604288 6.365949 4.910770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226443 0.000000 3 F 5.947807 5.305173 0.000000 4 O 2.854549 4.919171 4.232377 0.000000 5 H 3.745841 5.076142 4.344975 0.978029 0.000000 6 N 7.610459 6.960421 4.049557 4.816447 4.108509 7 N 5.598587 5.950971 4.029836 2.745407 1.928240 8 N 5.649064 6.161126 2.988567 2.949802 2.510283 9 N 2.566202 5.593886 5.268416 4.211026 5.162679 10 N 9.341789 11.587778 12.151407 11.751325 12.714325 11 C 6.849672 6.447194 4.491306 4.014893 3.157422 12 C 6.913757 6.759022 3.023277 4.248781 3.759456 13 C 4.687173 6.134197 2.785655 2.416315 2.488496 14 C 3.358865 4.913062 2.985203 1.375069 1.905490 15 C 3.722300 3.689372 2.414459 2.490275 2.933853 16 C 3.610057 2.338409 3.612206 2.801568 3.141946 17 C 4.721404 1.343295 4.000773 4.125624 4.355055 18 C 5.639921 2.402625 3.561251 5.044566 5.308778 19 C 5.841491 3.593397 2.339716 4.875451 5.120186 20 C 5.122362 4.060612 1.350448 3.803945 4.058757 21 C 2.868295 4.872849 3.222844 2.398370 3.203252 22 C 1.742190 5.015820 4.636494 2.912718 3.868546 23 C 1.714114 6.006783 7.027788 4.523079 5.440787 24 C 2.542434 6.120008 6.595030 4.952275 5.915281 25 C 3.988952 7.107029 7.626754 6.409094 7.373556 26 C 4.704644 8.067839 8.974979 7.375064 8.331228 27 C 6.079901 9.117651 10.006068 8.709410 9.670475 28 C 6.765936 9.318137 9.871497 9.180100 10.144104 29 C 6.299678 8.510992 8.669977 8.433730 9.383836 30 C 4.983233 7.377267 7.464602 7.048536 7.997883 31 C 8.196400 10.561326 11.121760 10.607837 11.571288 32 H 7.362735 6.699855 5.456672 4.593905 3.651691 33 H 7.416833 7.255600 2.766236 4.939856 4.603648 34 H 3.017582 2.591061 4.493877 2.424700 2.777376 35 H 6.286180 2.659485 4.490159 6.026310 6.333450 36 H 3.733653 5.618626 2.991903 3.325709 4.055036 37 H 2.445577 6.607251 8.067074 5.293555 6.157145 38 H 4.431847 8.171436 9.332457 7.231089 8.160564 39 H 6.776288 9.928255 11.027527 9.501101 10.452581 40 H 7.123403 8.919233 8.794599 9.049313 9.978427 41 H 4.920991 6.883685 6.526441 6.601860 7.519386 42 H 5.270938 6.508668 2.254041 3.352108 3.524746 43 H 4.700536 6.960397 3.827782 2.595108 2.696909 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186428 1.354617 0.000000 9 N 8.171693 6.618420 6.148816 0.000000 10 N 15.652248 14.223067 13.669389 7.606326 0.000000 11 C 1.355073 1.320910 2.090693 7.804327 15.387905 12 C 1.323236 2.200146 1.340134 7.186617 14.582227 13 C 3.609589 2.432379 1.452915 4.917122 12.368228 14 C 4.477634 2.869775 2.437212 3.778208 11.369574 15 C 4.907777 3.726007 3.279923 3.579441 10.917174 16 C 5.521692 4.199339 4.190529 3.981578 11.030565 17 C 6.092396 5.139572 5.117022 4.770434 11.226788 18 C 6.352962 5.808256 5.486191 5.036457 11.071929 19 C 5.624241 5.333627 4.733989 4.995982 11.292692 20 C 4.742150 4.252250 3.527405 4.469867 11.361471 21 C 5.768695 4.327269 3.756125 2.409045 9.943188 22 C 7.076792 5.392241 5.045067 1.301680 8.865111 23 C 9.189002 7.256998 7.183269 2.307291 7.755070 24 C 9.291827 7.566212 7.256488 1.377053 6.853022 25 C 10.616852 8.979249 8.586129 2.459668 5.377239 26 C 11.798229 10.040847 9.746010 3.737763 4.819721 27 C 13.030236 11.342433 10.983203 4.877283 3.497746 28 C 13.199686 11.688992 11.193194 5.074678 2.582835 29 C 12.163881 10.800374 10.207438 4.229514 3.498251 30 C 10.838586 9.427033 8.867119 2.845883 4.820446 31 C 14.556637 13.094435 12.563530 6.476136 1.147951 32 H 2.151204 2.100232 3.131403 8.554217 16.134693 33 H 2.151207 3.228124 2.128581 7.333651 14.505114 34 H 5.846174 4.194940 4.457028 4.076567 11.129370 35 H 7.380541 6.887930 6.570333 5.490614 10.811816 36 H 6.016178 4.873400 4.030005 2.575455 9.722261 37 H 10.050829 8.035798 8.076379 3.350293 7.718490 38 H 11.845815 9.956998 9.790593 4.092285 5.621440 39 H 13.941740 12.180559 11.882547 5.839563 3.482495 40 H 12.476353 11.272967 10.585192 4.862036 3.483512 41 H 10.059833 8.801093 8.147003 2.479688 5.636782 42 H 3.934548 3.308160 2.069409 4.966086 12.157286 43 H 4.156195 2.791309 2.085136 5.149631 12.498280 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480934 2.536739 0.000000 14 C 4.054206 3.611865 1.517842 0.000000 15 C 4.643355 4.111495 2.696238 1.578226 0.000000 16 C 5.018553 5.023564 3.890443 2.589701 1.476052 17 C 5.721196 5.706674 4.983668 3.826558 2.448030 18 C 6.284782 5.839081 5.305602 4.376485 2.812208 19 C 5.786541 4.939111 4.521247 3.907138 2.443142 20 C 4.862946 3.893496 3.188278 2.690124 1.466977 21 C 5.469284 4.784265 2.599426 1.466870 1.586872 22 C 6.605577 6.170625 3.887965 2.619178 2.680173 23 C 8.504941 8.403771 6.089730 4.792424 4.887696 24 C 8.791114 8.374519 6.050604 4.834376 4.714032 25 C 10.188520 9.645171 7.335769 6.189411 5.939603 26 C 11.279427 10.864544 8.501316 7.333366 7.179651 27 C 12.568977 12.056880 9.711675 8.584596 8.345657 28 C 12.872063 12.163945 9.905498 8.851861 8.465309 29 C 11.937399 11.096016 8.932583 7.938635 7.451295 30 C 10.574329 9.792932 7.603978 6.569203 6.122264 31 C 14.266777 13.499886 11.267009 10.246564 9.819159 32 H 1.080246 3.137532 4.463027 4.870566 5.410038 33 H 3.151433 1.079547 2.875849 4.061052 4.422259 34 H 5.108105 5.452774 4.159715 2.758313 2.217392 35 H 7.335310 6.885676 6.353193 5.387936 3.813776 36 H 5.941272 4.879580 2.757332 2.175066 2.211888 37 H 9.279882 9.328357 7.031515 5.733215 5.865793 38 H 11.216605 10.979321 8.587455 7.388014 7.377954 39 H 13.423223 12.993568 10.617283 9.476255 9.294769 40 H 12.358354 11.374626 9.326181 8.418559 7.830954 41 H 9.895329 8.986206 6.908385 5.948188 5.394213 42 H 4.146871 2.666967 1.086031 2.177930 2.917072 43 H 3.903861 3.176491 1.092793 2.119446 3.567939 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445823 0.000000 19 C 2.785204 2.390219 1.354059 0.000000 20 C 2.439410 2.727568 2.345771 1.339309 0.000000 21 C 2.639384 3.742468 4.076466 3.661107 2.644155 22 C 3.099134 4.148900 4.668529 4.602329 3.857221 23 C 4.749333 5.609937 6.342998 6.641772 6.123187 24 C 4.812051 5.548923 5.977362 6.153146 5.720155 25 C 6.044971 6.596369 6.832865 7.030946 6.760231 26 C 7.159500 7.710572 8.056532 8.351877 8.087810 27 C 8.346402 8.785698 8.997275 9.293854 9.132183 28 C 8.576990 8.898505 8.883249 9.099107 9.044839 29 C 7.681593 7.962694 7.798897 7.911052 7.887358 30 C 6.375076 6.761599 6.698071 6.787602 6.657756 31 C 9.932002 10.176859 10.076187 10.295504 10.316256 32 H 5.543320 6.167476 6.857044 6.517998 5.703241 33 H 5.508873 6.107131 5.994156 4.912984 3.916999 34 H 1.082045 2.112303 3.396617 3.867173 3.430153 35 H 3.310472 2.180521 1.088827 2.160928 3.326609 36 H 3.477901 4.396103 4.395384 3.717138 2.708096 37 H 5.579860 6.385724 7.205742 7.610034 7.134638 38 H 7.260324 7.900845 8.426415 8.776665 8.432971 39 H 9.230329 9.679104 9.961578 10.309410 10.139972 40 H 8.141002 8.318669 7.968399 8.003823 8.076413 41 H 5.785629 6.132940 5.915010 5.878585 5.768432 42 H 4.309760 5.251669 5.279918 4.283620 2.976728 43 H 4.675596 5.871669 6.293840 5.559966 4.225034 21 22 23 24 25 21 C 0.000000 22 C 1.477308 0.000000 23 C 3.889194 2.423790 0.000000 24 C 3.612444 2.217104 1.367523 0.000000 25 C 4.864742 3.588829 2.539631 1.475935 0.000000 26 C 6.094394 4.721481 3.027899 2.508416 1.400691 27 C 7.280049 5.974095 4.409322 3.779577 2.421935 28 C 7.451432 6.309364 5.209255 4.270210 2.794404 29 C 6.492046 5.521620 4.951004 3.765445 2.422111 30 C 5.132348 4.136764 3.769052 2.486360 1.400124 31 C 8.829256 7.726975 6.620035 5.705079 4.229288 32 H 6.294440 7.318658 9.048176 9.453507 10.878897 33 H 5.001170 6.454542 8.791295 8.601273 9.777070 34 H 2.953248 3.063191 4.299255 4.664929 5.990238 35 H 4.927731 5.331684 6.760833 6.310987 6.978474 36 H 1.085128 2.130197 4.480399 3.913691 4.952414 37 H 4.931726 3.482762 1.080097 2.211515 2.943728 38 H 6.289611 4.841225 2.736406 2.738340 2.162901 39 H 8.220985 6.865480 5.070100 4.653120 3.404468 40 H 6.952630 6.157150 5.890470 4.632795 3.404773 41 H 4.483478 3.743940 4.036341 2.679316 2.147792 42 H 2.759219 4.154257 6.486070 6.218644 7.371808 43 H 3.084156 4.121154 6.097082 6.160400 7.451625 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788614 2.426192 1.399284 0.000000 30 C 2.413384 2.788297 2.407813 1.385972 0.000000 31 C 3.719575 2.453675 1.434884 2.453923 3.720036 32 H 11.912245 13.227451 13.598207 12.713195 11.340880 33 H 11.049943 12.173982 12.166519 11.029733 9.781896 34 H 6.960189 8.220073 8.624845 7.874307 6.549111 35 H 8.154852 8.975491 8.770458 7.696680 6.728242 36 H 6.256152 7.325818 7.326468 6.255613 4.967798 37 H 2.921623 4.252055 5.282859 5.304828 4.305506 38 H 1.084234 2.130889 3.384540 3.872691 3.402244 39 H 2.146552 1.083913 2.157729 3.408182 3.872195 40 H 3.872645 3.408343 2.157132 1.084037 2.147398 41 H 3.392899 3.871560 3.392105 2.144324 1.083296 42 H 8.614352 9.736216 9.781765 8.713312 7.445373 43 H 8.520994 9.748832 10.031051 9.147187 7.829392 31 32 33 34 35 31 C 0.000000 32 H 15.005397 0.000000 33 H 13.454686 4.167125 0.000000 34 H 10.011338 5.501413 6.078146 0.000000 35 H 9.873319 7.869225 6.988088 4.191476 0.000000 36 H 8.644145 6.864219 4.862217 3.962631 5.183247 37 H 6.622209 9.744964 9.769769 5.004033 7.563925 38 H 4.582533 11.780963 11.258142 6.901477 8.593278 39 H 2.675739 14.044742 13.147107 9.023528 9.926452 40 H 2.676285 13.175229 11.214536 8.457583 7.789306 41 H 4.595485 10.706372 8.908707 6.115130 5.976483 42 H 11.090026 5.195987 2.573569 4.785762 6.274965 43 H 11.395367 4.810154 3.531707 4.753144 7.328326 36 37 38 39 40 36 H 0.000000 37 H 5.552367 0.000000 38 H 6.594267 2.276934 0.000000 39 H 8.315434 4.704765 2.453447 0.000000 40 H 6.586012 6.322749 4.956694 4.303559 0.000000 41 H 4.189109 4.778126 4.296517 4.955461 2.475079 42 H 2.492192 7.491424 8.827501 10.691450 8.991753 43 H 3.229868 6.972889 8.524521 10.600602 9.603788 41 42 43 41 H 0.000000 42 H 6.651569 0.000000 43 H 7.229424 1.775669 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258094 0.0643676 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2598125829 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2256598410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3454 1164. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1989 746. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464424 A.U. after 11 cycles NFock= 11 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 0.000024331 -0.000001457 -0.000016782 2 9 -0.000003461 -0.000002634 -0.000001573 3 9 0.000000573 0.000000857 -0.000002295 4 8 0.000013357 -0.000005619 0.000003732 5 1 -0.000002036 0.000003538 0.000000836 6 7 0.000000273 0.000001520 -0.000001142 7 7 -0.000011052 0.000009868 -0.000001513 8 7 0.000015473 -0.000009508 -0.000001119 9 7 -0.000007171 -0.000006007 -0.000002994 10 7 -0.008285260 0.011919202 0.026491438 11 6 0.000001548 0.000001534 -0.000000335 12 6 0.000003314 -0.000000935 0.000000856 13 6 0.000002676 -0.000002375 0.000017281 14 6 -0.000030400 0.000010882 -0.000043072 15 6 0.000002105 0.000022372 0.000022958 16 6 0.000005641 -0.000005589 -0.000008801 17 6 0.000005217 0.000000505 -0.000005197 18 6 -0.000004421 -0.000001045 -0.000005211 19 6 -0.000002429 0.000002582 0.000000303 20 6 -0.000004961 -0.000004236 0.000002508 21 6 0.000012216 -0.000020102 0.000010317 22 6 -0.000005798 -0.000011420 -0.000023305 23 6 -0.000001950 0.000018627 0.000003919 24 6 -0.000001795 -0.000024028 -0.000006048 25 6 -0.000020832 0.000030530 0.000065710 26 6 0.000061527 -0.000001358 -0.000110203 27 6 0.000034283 0.000322486 0.000046730 28 6 0.000206648 -0.000292677 -0.000653805 29 6 -0.000126326 -0.000200990 0.000233966 30 6 -0.000000565 -0.000085645 -0.000087998 31 6 0.008106191 -0.011667611 -0.025924828 32 1 0.000000288 0.000001824 -0.000000216 33 1 -0.000002699 0.000003506 0.000000034 34 1 -0.000001533 0.000000888 0.000009891 35 1 -0.000001280 -0.000002064 0.000004649 36 1 0.000015125 -0.000009691 -0.000003345 37 1 0.000000339 0.000003080 -0.000000558 38 1 0.000005447 -0.000010541 -0.000014967 39 1 -0.000002140 -0.000005217 0.000009788 40 1 -0.000001794 0.000008755 0.000004797 41 1 0.000004721 -0.000007122 -0.000010552 42 1 -0.000009253 0.000007772 -0.000006130 43 1 0.000005862 0.000007541 0.000002277 ------------------------------------------------------------------- Cartesian Forces: Max 0.026491438 RMS 0.003722205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208160 RMS 0.001967034 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329694 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59850 -0.00000 0.00000 -0.00000 -0.00000 2.59850 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56072 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R12 2.74561 0.00000 0.00000 0.00001 0.00001 2.74562 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98241 -0.00000 0.00000 -0.00001 -0.00001 2.98241 R22 2.77198 0.00000 0.00000 0.00001 0.00001 2.77199 R23 2.78933 -0.00000 0.00000 -0.00000 -0.00000 2.78933 R24 2.77218 -0.00000 0.00000 -0.00000 -0.00000 2.77218 R25 2.99875 0.00000 0.00000 0.00001 0.00001 2.99876 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73221 -0.00000 0.00000 -0.00000 -0.00000 2.73221 R29 2.55880 0.00000 0.00000 0.00000 0.00000 2.55880 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53093 0.00000 0.00000 0.00001 0.00001 2.53093 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09509 0.00000 0.00000 0.00001 0.00001 2.09510 A7 2.27733 -0.00000 0.00000 -0.00000 -0.00000 2.27733 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89057 -0.00000 0.00000 -0.00001 -0.00001 1.89056 A17 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96298 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00346 0.00000 0.00000 0.00001 0.00001 2.00347 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11368 -0.00000 0.00000 -0.00000 -0.00000 2.11368 A25 2.11395 -0.00000 0.00000 -0.00001 -0.00001 2.11394 A26 2.02330 0.00000 0.00000 0.00000 0.00000 2.02330 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04539 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11422 -0.00000 0.00000 -0.00000 -0.00000 2.11422 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.19299 0.00001 0.00000 0.00001 0.00001 2.19300 A45 2.02673 -0.00001 0.00000 -0.00001 -0.00001 2.02672 A46 2.12884 0.00000 0.00000 0.00000 0.00000 2.12884 A47 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A48 1.94696 -0.00000 0.00000 -0.00000 -0.00000 1.94696 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19524 0.00001 0.00000 0.00002 0.00002 2.19525 A51 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24928 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07285 0.00002 0.00000 0.00003 0.00003 2.07288 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09927 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A77 3.14137 0.00001 0.00000 0.00001 0.00001 3.14138 D1 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D2 3.13249 -0.00000 0.00000 -0.00000 -0.00000 3.13249 D3 -0.00755 -0.00000 0.00000 -0.00000 -0.00000 -0.00755 D4 3.12373 -0.00000 0.00000 -0.00000 -0.00000 3.12373 D5 -0.84814 -0.00001 0.00000 -0.00001 -0.00001 -0.84815 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67875 D7 2.90064 0.00000 0.00000 0.00000 0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D11 -3.13296 0.00000 0.00000 0.00000 0.00000 -3.13295 D12 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D13 3.11760 -0.00000 0.00000 -0.00000 -0.00000 3.11759 D14 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D17 3.13589 -0.00000 0.00000 -0.00000 -0.00000 3.13588 D18 -3.11932 0.00000 0.00000 0.00000 0.00000 -3.11931 D19 0.02067 0.00000 0.00000 0.00000 0.00000 0.02067 D20 -0.84309 0.00001 0.00000 0.00001 0.00001 -0.84308 D21 -2.99760 0.00001 0.00000 0.00001 0.00001 -2.99758 D22 1.21268 0.00001 0.00000 0.00001 0.00001 1.21270 D23 2.26977 0.00000 0.00000 0.00000 0.00000 2.26978 D24 0.11527 0.00000 0.00000 0.00001 0.00001 0.11527 D25 -1.95764 0.00000 0.00000 0.00001 0.00001 -1.95763 D26 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D27 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17849 0.00000 0.00000 0.00000 0.00000 1.17849 D31 -1.30516 -0.00000 0.00000 -0.00001 -0.00001 -1.30517 D32 -2.61120 -0.00000 0.00000 -0.00001 -0.00001 -2.61121 D33 -2.99293 0.00000 0.00000 0.00000 0.00000 -2.99292 D34 0.80661 -0.00001 0.00000 -0.00001 -0.00001 0.80660 D35 -0.49943 -0.00001 0.00000 -0.00001 -0.00001 -0.49944 D36 -0.89585 0.00000 0.00000 0.00000 0.00000 -0.89584 D37 2.90369 -0.00001 0.00000 -0.00001 -0.00001 2.90368 D38 1.59765 -0.00000 0.00000 -0.00001 -0.00001 1.59764 D39 -0.03284 -0.00000 0.00000 -0.00000 -0.00000 -0.03284 D40 -2.58432 0.00000 0.00000 0.00001 0.00001 -2.58431 D41 2.44113 0.00000 0.00000 0.00001 0.00001 2.44113 D42 -0.11035 0.00001 0.00000 0.00001 0.00001 -0.11034 D43 0.08245 -0.00001 0.00000 -0.00001 -0.00001 0.08244 D44 2.67925 -0.00001 0.00000 -0.00001 -0.00001 2.67924 D45 -2.39976 -0.00000 0.00000 -0.00000 -0.00000 -2.39976 D46 0.19703 0.00000 0.00000 0.00000 0.00000 0.19704 D47 -2.87311 0.00000 0.00000 0.00001 0.00001 -2.87310 D48 0.28439 0.00001 0.00000 0.00001 0.00001 0.28440 D49 -0.25169 0.00000 0.00000 0.00000 0.00000 -0.25169 D50 2.90581 0.00000 0.00000 0.00000 0.00000 2.90581 D51 2.31258 0.00000 0.00000 0.00000 0.00000 2.31258 D52 -0.81311 0.00000 0.00000 0.00001 0.00001 -0.81311 D53 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D54 3.06277 -0.00000 0.00000 -0.00000 -0.00000 3.06276 D55 -2.55535 0.00000 0.00000 0.00000 0.00000 -2.55535 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16958 0.00000 0.00000 0.00000 0.00000 1.16958 D58 -2.06708 -0.00000 0.00000 -0.00000 -0.00000 -2.06708 D59 -0.23743 -0.00001 0.00000 -0.00001 -0.00001 -0.23744 D60 -2.57411 -0.00001 0.00000 -0.00001 -0.00001 -2.57412 D61 2.28062 -0.00000 0.00000 -0.00001 -0.00001 2.28061 D62 -0.05607 -0.00000 0.00000 -0.00001 -0.00001 -0.05607 D63 3.12847 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20724 -0.00000 0.00000 -0.00000 -0.00000 -0.20724 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91828 -0.00000 0.00000 -0.00001 -0.00001 2.91828 D67 -2.85068 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45756 0.00000 0.00000 0.00000 0.00000 0.45756 D69 0.48149 0.00000 0.00000 0.00000 0.00000 0.48150 D70 -2.49345 0.00000 0.00000 0.00001 0.00001 -2.49344 D71 -0.24876 0.00000 0.00000 0.00000 0.00000 -0.24876 D72 2.71516 -0.00000 0.00000 -0.00000 -0.00000 2.71516 D73 2.79716 -0.00000 0.00000 -0.00000 -0.00000 2.79715 D74 -0.24652 -0.00000 0.00000 -0.00000 -0.00000 -0.24653 D75 -0.05551 0.00001 0.00000 0.00002 0.00002 -0.05549 D76 3.06956 0.00001 0.00000 0.00002 0.00002 3.06958 D77 1.28186 0.00001 0.00000 0.00002 0.00002 1.28188 D78 -1.87625 0.00001 0.00000 0.00002 0.00002 -1.87623 D79 -2.67317 0.00001 0.00000 0.00002 0.00002 -2.67315 D80 0.45190 0.00001 0.00000 0.00002 0.00002 0.45192 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D83 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12282 D84 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D85 -2.95980 0.00001 0.00000 0.00002 0.00002 -2.95978 D86 0.18243 0.00001 0.00000 0.00002 0.00002 0.18245 D87 0.19193 0.00001 0.00000 0.00002 0.00002 0.19195 D88 -2.94902 0.00001 0.00000 0.00002 0.00002 -2.94900 D89 -3.13225 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00870 0.00000 0.00000 0.00000 0.00000 0.00870 D92 -3.12100 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D94 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D97 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12527 -0.00000 0.00000 -0.00000 -0.00000 3.12526 D100 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D103 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D104 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D112 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044172 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.911899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723577 5.242698 7.312693 2 9 0 -1.079861 8.008553 3.876571 3 9 0 3.941296 9.709928 4.071980 4 8 0 3.115782 5.632659 4.851287 5 1 0 3.285207 5.417761 3.912324 6 7 0 5.204390 7.490635 0.929040 7 7 0 4.351814 6.050241 2.435664 8 7 0 4.957412 7.086569 3.063567 9 7 0 2.066482 7.505113 8.474269 10 7 0 -0.537246 9.415500 15.390661 11 6 0 4.523872 6.341586 1.158825 12 6 0 5.454747 7.932551 2.150918 13 6 0 4.961152 7.155807 4.514829 14 6 0 3.563078 6.916836 5.055320 15 6 0 2.448580 8.029688 4.954136 16 6 0 1.092619 7.556018 4.613943 17 6 0 0.153146 8.429749 4.203277 18 6 0 0.393032 9.848736 4.342326 19 6 0 1.682106 10.262869 4.326150 20 6 0 2.690614 9.393617 4.471299 21 6 0 3.117513 7.538855 6.306831 22 6 0 2.336371 6.872572 7.369065 23 6 0 1.064180 5.466715 8.878990 24 6 0 1.344793 6.720894 9.346321 25 6 0 0.942808 7.282047 10.650947 26 6 0 0.401185 6.472163 11.657151 27 6 0 0.017910 7.014246 12.873262 28 6 0 0.178543 8.385831 13.101819 29 6 0 0.724974 9.204789 12.107761 30 6 0 1.102671 8.651476 10.894339 31 6 0 -0.215054 8.952125 14.360751 32 1 0 4.145619 5.701919 0.374808 33 1 0 5.978673 8.838382 2.416238 34 1 0 0.857487 6.504382 4.711898 35 1 0 -0.448530 10.485875 4.609482 36 1 0 3.761597 8.312744 6.711497 37 1 0 0.506070 4.674634 9.356195 38 1 0 0.284503 5.405536 11.501335 39 1 0 -0.399282 6.379839 13.646802 40 1 0 0.850040 10.266594 12.286883 41 1 0 1.526053 9.279694 10.119980 42 1 0 5.360598 8.121768 4.809491 43 1 0 5.604479 6.365803 4.910077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226486 0.000000 3 F 5.947826 5.305175 0.000000 4 O 2.854614 4.919184 4.232366 0.000000 5 H 3.745910 5.076150 4.344956 0.978027 0.000000 6 N 7.610539 6.960459 4.049536 4.816470 4.108534 7 N 5.598675 5.950991 4.029810 2.745429 1.928265 8 N 5.649125 6.161144 2.988545 2.949813 2.510295 9 N 2.566196 5.593904 5.268424 4.211071 5.162720 10 N 9.368947 11.612416 12.176065 11.778493 12.741479 11 C 6.849766 6.447228 4.491281 4.014919 3.157452 12 C 6.913816 6.759050 3.023257 4.248795 3.759472 13 C 4.687208 6.134198 2.785634 2.416314 2.488496 14 C 3.358904 4.913062 2.985192 1.375069 1.905486 15 C 3.722329 3.689375 2.414458 2.490278 2.933851 16 C 3.610098 2.338413 3.612203 2.801577 3.141951 17 C 4.721442 1.343298 4.000772 4.125633 4.355058 18 C 5.639948 2.402627 3.561254 5.044573 5.308778 19 C 5.841513 3.593400 2.339720 4.875454 5.120182 20 C 5.122383 4.060614 1.350450 3.803941 4.058747 21 C 2.868301 4.872856 3.222846 2.398374 3.203253 22 C 1.742178 5.015836 4.636501 2.912743 3.868569 23 C 1.714140 6.006834 7.027802 4.523162 5.440876 24 C 2.542476 6.120063 6.595060 4.952372 5.915377 25 C 3.989045 7.107121 7.626817 6.409239 7.373699 26 C 4.704744 8.067925 8.974983 7.375200 8.331367 27 C 6.080099 9.117795 10.006109 8.709631 9.670698 28 C 6.766121 9.318322 9.871653 9.180338 10.144340 29 C 6.299845 8.511222 8.670274 8.434008 9.384112 30 C 4.983320 7.377388 7.464763 7.048713 7.998057 31 C 8.197150 10.562019 11.122424 10.608639 11.572086 32 H 7.362840 6.699892 5.456645 4.593934 3.651722 33 H 7.416876 7.255625 2.766221 4.939865 4.603659 34 H 3.017630 2.591066 4.493873 2.424711 2.777388 35 H 6.286200 2.659486 4.490164 6.026317 6.333451 36 H 3.733650 5.618635 2.991900 3.325706 4.055028 37 H 2.445593 6.607305 8.067087 5.293638 6.157238 38 H 4.431950 8.171549 9.332483 7.231242 8.160727 39 H 6.776471 9.928409 11.027571 9.501318 10.452804 40 H 7.123564 8.919452 8.794906 9.049587 9.978701 41 H 4.921099 6.883803 6.526623 6.602063 7.519584 42 H 5.270957 6.508662 2.254017 3.352106 3.524744 43 H 4.700566 6.960400 3.827761 2.595105 2.696909 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186429 1.354617 0.000000 9 N 8.171730 6.618470 6.148850 0.000000 10 N 15.678328 14.249906 13.695708 7.633181 0.000000 11 C 1.355072 1.320911 2.090694 7.804376 15.414572 12 C 1.323236 2.200144 1.340133 7.186642 14.608009 13 C 3.609593 2.432385 1.452918 4.917143 12.394447 14 C 4.477648 2.869788 2.437222 3.778239 11.396283 15 C 4.907797 3.726018 3.279933 3.579458 10.943340 16 C 5.521725 4.199359 4.190545 3.981598 11.056753 17 C 6.092424 5.139584 5.117035 4.770449 11.251929 18 C 6.352978 5.808259 5.486197 5.036463 11.095892 19 C 5.624244 5.333621 4.733987 4.995985 11.316668 20 C 4.742152 4.252241 3.527400 4.469873 11.386485 21 C 5.768710 4.327286 3.756135 2.409065 9.969705 22 C 7.076825 5.392280 5.045093 1.301701 8.892140 23 C 9.189086 7.257099 7.183337 2.307265 7.781987 24 C 9.291911 7.566315 7.256564 1.377064 6.880190 25 C 10.616970 8.979395 8.586244 2.459741 5.404357 26 C 11.798323 10.040981 9.746095 3.737771 4.845925 27 C 13.030386 11.342639 10.983352 4.877369 3.522999 28 C 13.199889 11.689227 11.193399 5.074859 2.609860 29 C 12.164180 10.800675 10.207733 4.229752 3.523497 30 C 10.838765 9.427223 8.867297 2.846018 4.846645 31 C 14.557376 13.095224 12.564277 6.476875 1.174410 32 H 2.151203 2.100232 3.131404 8.554274 16.161552 33 H 2.151207 3.228123 2.128581 7.333662 14.530173 34 H 5.846218 4.194973 4.457052 4.076588 11.155979 35 H 7.380557 6.887934 6.570338 5.490611 10.834546 36 H 6.016172 4.873399 4.029996 2.575471 9.748026 37 H 10.050921 8.035906 8.076450 3.350267 7.744617 38 H 11.845942 9.957161 9.790704 4.092285 5.646409 39 H 13.941897 12.180770 11.882697 5.839634 3.503614 40 H 12.476655 11.273268 10.585491 4.862256 3.504620 41 H 10.060034 8.801307 8.147207 2.479832 5.661777 42 H 3.934543 3.308160 2.069407 4.966092 12.182753 43 H 4.156197 2.791320 2.085137 5.149652 12.524539 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480939 2.536739 0.000000 14 C 4.054221 3.611875 1.517843 0.000000 15 C 4.643373 4.111509 2.696234 1.578222 0.000000 16 C 5.018584 5.023587 3.890442 2.589698 1.476050 17 C 5.721220 5.706694 4.983665 3.826555 2.448031 18 C 6.284793 5.839092 5.305595 4.376482 2.812210 19 C 5.786540 4.939113 4.521237 3.907133 2.443143 20 C 4.862943 3.893496 3.188265 2.690115 1.466975 21 C 5.469302 4.784274 2.599423 1.466873 1.586875 22 C 6.605618 6.170647 3.887976 2.619196 2.680185 23 C 8.505047 8.403832 6.089772 4.792473 4.887727 24 C 8.791218 8.374584 6.050662 4.834447 4.714082 25 C 10.188664 9.645271 7.335868 6.189527 5.939694 26 C 11.279558 10.864607 8.501377 7.333449 7.179701 27 C 12.569176 12.056996 9.711801 8.584749 8.345767 28 C 12.872293 12.164129 9.905690 8.852072 8.465497 29 C 11.937703 11.096308 8.932868 7.938922 7.451579 30 C 10.574519 9.793101 7.604146 6.569378 6.122426 31 C 14.267557 13.500600 11.267743 10.247328 9.819890 32 H 1.080246 3.137532 4.463033 4.870582 5.410056 33 H 3.151432 1.079547 2.875846 4.061057 4.422270 34 H 5.108151 5.452805 4.159718 2.758311 2.217389 35 H 7.335322 6.885686 6.353186 5.387932 3.813776 36 H 5.941271 4.879568 2.757315 2.175062 2.211889 37 H 9.279997 9.328422 7.031557 5.733263 5.865821 38 H 11.216771 10.979414 8.587535 7.388112 7.378023 39 H 13.423430 12.993688 10.617406 9.476404 9.294878 40 H 12.358657 11.374923 9.326471 8.418846 7.831236 41 H 9.895540 8.986400 6.908583 5.948391 5.394397 42 H 4.146869 2.666960 1.086031 2.177929 2.917063 43 H 3.903868 3.176488 1.092793 2.119445 3.567934 16 17 18 19 20 16 C 0.000000 17 C 1.347094 0.000000 18 C 2.412417 1.445823 0.000000 19 C 2.785204 2.390219 1.354060 0.000000 20 C 2.439406 2.727567 2.345772 1.339312 0.000000 21 C 2.639386 3.742473 4.076472 3.661113 2.644157 22 C 3.099147 4.148914 4.668540 4.602338 3.857228 23 C 4.749381 5.609978 6.343018 6.641784 6.123201 24 C 4.812112 5.548973 5.977391 6.153169 5.720185 25 C 6.045074 6.596456 6.832924 7.030998 6.760296 26 C 7.159581 7.710635 8.056548 8.351873 8.087821 27 C 8.346548 8.785816 8.997328 9.293881 9.132236 28 C 8.577189 8.898687 8.883401 9.099250 9.045000 29 C 7.681856 7.962948 7.799155 7.911328 7.887645 30 C 6.375225 6.761736 6.698200 6.787742 6.657911 31 C 9.932743 10.177560 10.076831 10.296140 10.316932 32 H 5.543353 6.167502 6.857055 6.517996 5.703237 33 H 5.508891 6.107148 5.994165 4.912985 3.917000 34 H 1.082045 2.112305 3.396617 3.867173 3.430149 35 H 3.310472 2.180521 1.088827 2.160929 3.326611 36 H 3.477903 4.396110 4.395392 3.717144 2.708096 37 H 5.579908 6.385767 7.205762 7.610046 7.134651 38 H 7.260427 7.900935 8.426459 8.776689 8.433005 39 H 9.230477 9.679229 9.961640 10.309445 10.140029 40 H 8.141258 8.318915 7.968654 8.004101 8.076705 41 H 5.785790 6.133079 5.915136 5.878730 5.768603 42 H 4.309752 5.251658 5.279903 4.283602 2.976708 43 H 4.675595 5.871667 6.293833 5.559956 4.225020 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889209 2.423794 0.000000 24 C 3.612491 2.217154 1.367519 0.000000 25 C 4.864837 3.588932 2.539683 1.475985 0.000000 26 C 6.094439 4.721541 3.027980 2.508425 1.400612 27 C 7.280162 5.974237 4.409505 3.779681 2.421949 28 C 7.451629 6.309568 5.209403 4.270354 2.794497 29 C 6.492331 5.521872 4.951083 3.765562 2.422126 30 C 5.132518 4.136915 3.769060 2.486388 1.400047 31 C 8.830003 7.727741 6.620742 5.705789 4.229947 32 H 6.294461 7.318705 9.048298 9.453623 10.879055 33 H 5.001172 6.454554 8.791333 8.601316 9.777144 34 H 2.953246 3.063201 4.299318 4.665000 5.990355 35 H 4.927736 5.331691 6.760841 6.311001 6.978513 36 H 1.085128 2.130202 4.480398 3.913723 4.952492 37 H 4.931736 3.482760 1.080095 2.211501 2.943760 38 H 6.289664 4.841282 2.736482 2.738333 2.162826 39 H 8.221091 6.865607 5.070261 4.653199 3.404458 40 H 6.952914 6.157394 5.890537 4.632890 3.404764 41 H 4.483678 3.744113 4.036359 2.679339 2.147719 42 H 2.759212 4.154259 6.486088 6.218679 7.371880 43 H 3.084149 4.121161 6.097126 6.160461 7.451729 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788393 2.425781 1.399083 0.000000 30 C 2.413166 2.788075 2.407810 1.386075 0.000000 31 C 3.720137 2.454032 1.435450 2.454273 3.720592 32 H 11.912402 13.227681 13.598452 12.713500 11.341074 33 H 11.049969 12.174051 12.166674 11.030014 9.782051 34 H 6.960301 8.220262 8.625057 7.874551 6.549252 35 H 8.154848 8.975513 8.770587 7.696914 6.728348 36 H 6.256165 7.325888 7.326652 6.255916 4.967977 37 H 2.921730 4.252275 5.282987 5.304841 4.305472 38 H 1.084244 2.131009 3.384513 3.872478 3.402053 39 H 2.146622 1.083921 2.157519 3.407777 3.871982 40 H 3.872433 3.407939 2.156919 1.084046 2.147466 41 H 3.392706 3.871345 3.392070 2.144437 1.083301 42 H 8.614373 9.736289 9.781929 8.713592 7.445530 43 H 8.521067 9.748976 10.031248 9.147462 7.829557 31 32 33 34 35 31 C 0.000000 32 H 15.006196 0.000000 33 H 13.455355 4.167124 0.000000 34 H 10.012101 5.501464 6.078170 0.000000 35 H 9.873913 7.869238 6.988096 4.191475 0.000000 36 H 8.644862 6.864220 4.862198 3.962629 5.183256 37 H 6.622879 9.745099 9.769810 5.004096 7.563933 38 H 4.583024 11.781157 11.258196 6.901611 8.593301 39 H 2.675877 14.044983 13.147179 9.023719 9.926486 40 H 2.676412 13.175532 11.214825 8.457819 7.789535 41 H 4.595965 10.706586 8.908885 6.115284 5.976575 42 H 11.090715 5.195985 2.573560 4.785757 6.274948 43 H 11.396107 4.810164 3.531699 4.753147 7.328319 36 37 38 39 40 36 H 0.000000 37 H 5.552363 0.000000 38 H 6.594285 2.277045 0.000000 39 H 8.315497 4.704965 2.453540 0.000000 40 H 6.586321 6.322758 4.956490 4.303144 0.000000 41 H 4.189321 4.778108 4.296357 4.955254 2.475163 42 H 2.492169 7.491442 8.827539 10.691521 8.992042 43 H 3.229846 6.972933 8.524608 10.600741 9.604068 41 42 43 41 H 0.000000 42 H 6.651754 0.000000 43 H 7.229620 1.775671 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257277 0.0643107 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3883883314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3542458222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3454 1164. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452155 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002807 -0.000007217 0.000027953 2 9 0.000003649 -0.000000369 0.000000518 3 9 -0.000004313 -0.000001030 -0.000001422 4 8 0.000008590 -0.000004054 0.000012009 5 1 -0.000001840 0.000000946 -0.000002862 6 7 0.000000739 0.000001966 0.000000934 7 7 -0.000012465 0.000008235 0.000000544 8 7 0.000012823 -0.000009141 0.000001003 9 7 -0.000007486 0.000012863 -0.000004044 10 7 0.009137197 -0.013147967 -0.029213846 11 6 0.000000847 0.000000859 0.000000232 12 6 0.000004189 0.000000591 -0.000000341 13 6 0.000006227 -0.000002725 0.000016184 14 6 -0.000030957 0.000009936 -0.000049997 15 6 0.000005882 0.000012648 0.000033316 16 6 -0.000000567 -0.000007095 -0.000007863 17 6 0.000000586 -0.000005430 -0.000007823 18 6 -0.000002421 0.000004690 -0.000004591 19 6 -0.000002197 -0.000008687 -0.000000296 20 6 -0.000001301 0.000012316 0.000000667 21 6 0.000010619 -0.000012375 0.000010996 22 6 -0.000010118 0.000027578 0.000021570 23 6 -0.000005997 -0.000018222 -0.000009587 24 6 0.000012464 0.000021548 0.000010820 25 6 0.000016420 -0.000033537 -0.000075367 26 6 -0.000038500 -0.000006423 0.000132619 27 6 -0.000048463 -0.000356675 -0.000055933 28 6 -0.000226158 0.000319036 0.000722113 29 6 0.000145169 0.000218011 -0.000254914 30 6 -0.000029833 0.000098328 0.000085737 31 6 -0.008943689 0.012863526 0.028589009 32 1 0.000000331 0.000001790 -0.000000050 33 1 -0.000002516 0.000003425 -0.000000154 34 1 -0.000002676 0.000000658 0.000007409 35 1 -0.000000502 -0.000002787 0.000005393 36 1 0.000013653 -0.000011192 -0.000000326 37 1 -0.000001023 -0.000003615 -0.000001192 38 1 -0.000003441 0.000008985 0.000015885 39 1 0.000006879 0.000001649 -0.000009639 40 1 -0.000002247 -0.000011508 -0.000005407 41 1 -0.000001803 0.000005728 0.000013815 42 1 -0.000008703 0.000006938 -0.000005776 43 1 0.000005759 0.000007798 0.000002704 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213846 RMS 0.004104823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313349 RMS 0.002169231 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329769 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59850 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74561 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98241 -0.00000 0.00000 -0.00000 -0.00000 2.98241 R22 2.77199 -0.00000 0.00000 -0.00000 -0.00000 2.77199 R23 2.78933 0.00000 0.00000 0.00001 0.00001 2.78934 R24 2.77218 0.00000 0.00000 0.00001 0.00001 2.77219 R25 2.99876 -0.00001 0.00000 -0.00001 -0.00001 2.99875 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73221 0.00000 0.00000 0.00000 0.00000 2.73221 R29 2.55880 -0.00000 0.00000 -0.00000 -0.00000 2.55880 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53093 -0.00000 0.00000 -0.00001 -0.00001 2.53093 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86639 0.00000 0.00000 0.00000 0.00000 1.86639 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A7 2.27733 0.00000 0.00000 0.00000 0.00000 2.27733 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96298 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11368 0.00000 0.00000 0.00001 0.00001 2.11368 A25 2.11394 -0.00000 0.00000 -0.00000 -0.00000 2.11394 A26 2.02330 -0.00001 0.00000 -0.00001 -0.00001 2.02329 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04539 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11422 0.00000 0.00000 0.00001 0.00001 2.11422 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A43 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A44 2.19300 -0.00001 0.00000 -0.00001 -0.00001 2.19299 A45 2.02672 0.00000 0.00000 0.00000 0.00000 2.02673 A46 2.12884 -0.00001 0.00000 -0.00001 -0.00001 2.12883 A47 1.92570 0.00000 0.00000 0.00001 0.00001 1.92571 A48 1.94696 0.00000 0.00000 0.00001 0.00001 1.94697 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19525 -0.00001 0.00000 -0.00002 -0.00002 2.19523 A51 2.09550 0.00000 0.00000 0.00001 0.00001 2.09551 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24928 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08791 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10277 A63 2.07288 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09927 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A77 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D2 3.13249 -0.00000 0.00000 -0.00000 -0.00000 3.13249 D3 -0.00755 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12373 -0.00000 0.00000 -0.00000 -0.00000 3.12373 D5 -0.84815 -0.00001 0.00000 -0.00001 -0.00001 -0.84816 D6 1.67875 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90065 -0.00000 0.00000 -0.00000 -0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D11 -3.13295 0.00000 0.00000 0.00000 0.00000 -3.13295 D12 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D13 3.11759 -0.00000 0.00000 -0.00000 -0.00000 3.11759 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D17 3.13588 -0.00000 0.00000 -0.00000 -0.00000 3.13588 D18 -3.11931 0.00000 0.00000 0.00000 0.00000 -3.11931 D19 0.02067 0.00000 0.00000 0.00000 0.00000 0.02067 D20 -0.84308 0.00001 0.00000 0.00001 0.00001 -0.84307 D21 -2.99758 0.00001 0.00000 0.00001 0.00001 -2.99757 D22 1.21270 0.00001 0.00000 0.00001 0.00001 1.21271 D23 2.26978 0.00000 0.00000 0.00001 0.00001 2.26978 D24 0.11527 0.00000 0.00000 0.00001 0.00001 0.11528 D25 -1.95763 0.00000 0.00000 0.00000 0.00000 -1.95763 D26 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D27 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13052 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17849 0.00000 0.00000 0.00000 0.00000 1.17850 D31 -1.30517 -0.00001 0.00000 -0.00001 -0.00001 -1.30518 D32 -2.61121 -0.00001 0.00000 -0.00001 -0.00001 -2.61122 D33 -2.99292 0.00000 0.00000 0.00000 0.00000 -2.99292 D34 0.80660 -0.00001 0.00000 -0.00001 -0.00001 0.80659 D35 -0.49944 -0.00001 0.00000 -0.00001 -0.00001 -0.49945 D36 -0.89584 0.00000 0.00000 0.00000 0.00000 -0.89584 D37 2.90368 -0.00000 0.00000 -0.00001 -0.00001 2.90367 D38 1.59764 -0.00000 0.00000 -0.00001 -0.00001 1.59764 D39 -0.03284 -0.00001 0.00000 -0.00001 -0.00001 -0.03285 D40 -2.58431 -0.00000 0.00000 -0.00000 -0.00000 -2.58432 D41 2.44113 0.00000 0.00000 0.00000 0.00000 2.44114 D42 -0.11034 0.00001 0.00000 0.00001 0.00001 -0.11033 D43 0.08244 -0.00001 0.00000 -0.00001 -0.00001 0.08243 D44 2.67924 -0.00000 0.00000 -0.00001 -0.00001 2.67923 D45 -2.39976 0.00000 0.00000 0.00000 0.00000 -2.39976 D46 0.19704 0.00000 0.00000 0.00000 0.00000 0.19704 D47 -2.87310 0.00000 0.00000 0.00000 0.00000 -2.87309 D48 0.28440 0.00000 0.00000 0.00001 0.00001 0.28440 D49 -0.25169 0.00000 0.00000 0.00000 0.00000 -0.25169 D50 2.90581 0.00000 0.00000 0.00000 0.00000 2.90581 D51 2.31258 0.00000 0.00000 0.00001 0.00001 2.31259 D52 -0.81311 0.00000 0.00000 0.00001 0.00001 -0.81310 D53 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D54 3.06276 -0.00000 0.00000 -0.00001 -0.00001 3.06276 D55 -2.55535 0.00000 0.00000 0.00000 0.00000 -2.55534 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49117 D57 1.16958 0.00000 0.00000 0.00000 0.00000 1.16958 D58 -2.06708 -0.00000 0.00000 -0.00000 -0.00000 -2.06708 D59 -0.23744 -0.00000 0.00000 -0.00000 -0.00000 -0.23744 D60 -2.57412 -0.00001 0.00000 -0.00001 -0.00001 -2.57413 D61 2.28061 0.00000 0.00000 0.00000 0.00000 2.28061 D62 -0.05607 -0.00000 0.00000 -0.00001 -0.00001 -0.05608 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20724 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91828 -0.00000 0.00000 -0.00000 -0.00000 2.91827 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45756 0.00000 0.00000 0.00000 0.00000 0.45757 D69 0.48150 0.00000 0.00000 0.00000 0.00000 0.48150 D70 -2.49344 0.00000 0.00000 0.00001 0.00001 -2.49343 D71 -0.24876 -0.00000 0.00000 -0.00000 -0.00000 -0.24876 D72 2.71516 -0.00000 0.00000 -0.00000 -0.00000 2.71515 D73 2.79715 -0.00000 0.00000 -0.00001 -0.00001 2.79715 D74 -0.24653 -0.00000 0.00000 -0.00000 -0.00000 -0.24653 D75 -0.05549 0.00001 0.00000 0.00002 0.00002 -0.05547 D76 3.06958 0.00001 0.00000 0.00002 0.00002 3.06960 D77 1.28188 0.00001 0.00000 0.00001 0.00001 1.28189 D78 -1.87623 0.00001 0.00000 0.00001 0.00001 -1.87622 D79 -2.67315 0.00001 0.00000 0.00002 0.00002 -2.67314 D80 0.45192 0.00001 0.00000 0.00002 0.00002 0.45193 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D83 -3.12282 0.00000 0.00000 0.00000 0.00000 -3.12282 D84 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D85 -2.95978 0.00001 0.00000 0.00001 0.00001 -2.95977 D86 0.18245 0.00001 0.00000 0.00001 0.00001 0.18246 D87 0.19195 0.00001 0.00000 0.00001 0.00001 0.19197 D88 -2.94900 0.00001 0.00000 0.00001 0.00001 -2.94899 D89 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00870 0.00000 0.00000 0.00000 0.00000 0.00871 D92 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12100 D93 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D97 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12526 -0.00000 0.00000 -0.00000 -0.00000 3.12526 D100 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D103 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D104 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D112 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044212 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.230334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723423 5.243013 7.313437 2 9 0 -1.080049 8.008669 3.877215 3 9 0 3.941114 9.710031 4.072438 4 8 0 3.115571 5.632813 4.852046 5 1 0 3.284977 5.417842 3.913094 6 7 0 5.204144 7.490459 0.929643 7 7 0 4.351558 6.050202 2.436393 8 7 0 4.957197 7.086562 3.064204 9 7 0 2.066320 7.505508 8.474871 10 7 0 -0.529993 9.405580 15.367265 11 6 0 4.523600 6.341444 1.159528 12 6 0 5.454536 7.932463 2.151481 13 6 0 4.960961 7.155909 4.515459 14 6 0 3.562888 6.917000 5.055977 15 6 0 2.448403 8.029859 4.954735 16 6 0 1.092433 7.556172 4.614591 17 6 0 0.152962 8.429879 4.203875 18 6 0 0.392859 9.848876 4.342825 19 6 0 1.681933 10.262998 4.326604 20 6 0 2.690438 9.393756 4.471798 21 6 0 3.117349 7.539111 6.307450 22 6 0 2.336209 6.872906 7.369725 23 6 0 1.064025 5.467098 8.879696 24 6 0 1.344640 6.721315 9.346935 25 6 0 0.942658 7.282524 10.651481 26 6 0 0.401024 6.472593 11.657751 27 6 0 0.017741 7.014631 12.873761 28 6 0 0.178404 8.386435 13.102192 29 6 0 0.724896 9.205500 12.107971 30 6 0 1.102542 8.652057 10.894710 31 6 0 -0.215048 8.952587 14.360588 32 1 0 4.145315 5.701728 0.375567 33 1 0 5.978488 8.838301 2.416722 34 1 0 0.857294 6.504544 4.712624 35 1 0 -0.448695 10.486037 4.609952 36 1 0 3.761450 8.313017 6.712059 37 1 0 0.505915 4.675041 9.356947 38 1 0 0.284375 5.405967 11.501974 39 1 0 -0.399436 6.380265 13.647331 40 1 0 0.849953 10.267313 12.286999 41 1 0 1.525919 9.280183 10.120281 42 1 0 5.360427 8.121886 4.810043 43 1 0 5.604280 6.365924 4.910758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226465 0.000000 3 F 5.947813 5.305170 0.000000 4 O 2.854551 4.919169 4.232377 0.000000 5 H 3.745843 5.076133 4.344974 0.978029 0.000000 6 N 7.610470 6.960447 4.049557 4.816454 4.108519 7 N 5.598589 5.950960 4.029821 2.745406 1.928243 8 N 5.649066 6.161137 2.988570 2.949805 2.510291 9 N 2.566202 5.593858 5.268414 4.211030 5.162681 10 N 9.341788 11.587716 12.151404 11.751329 12.714326 11 C 6.849681 6.447197 4.491293 4.014896 3.157429 12 C 6.913763 6.759051 3.023288 4.248788 3.759466 13 C 4.687164 6.134196 2.785659 2.416315 2.488502 14 C 3.358867 4.913053 2.985201 1.375070 1.905490 15 C 3.722308 3.689373 2.414459 2.490279 2.933855 16 C 3.610072 2.338409 3.612205 2.801568 3.141942 17 C 4.721424 1.343295 4.000770 4.125622 4.355048 18 C 5.639939 2.402626 3.561250 5.044567 5.308774 19 C 5.841502 3.593396 2.339716 4.875451 5.120183 20 C 5.122372 4.060612 1.350447 3.803948 4.058758 21 C 2.868293 4.872851 3.222850 2.398370 3.203252 22 C 1.742190 5.015815 4.636497 2.912721 3.868549 23 C 1.714115 6.006784 7.027791 4.523082 5.440789 24 C 2.542434 6.119986 6.595030 4.952278 5.915283 25 C 3.988952 7.106990 7.626751 6.409098 7.373557 26 C 4.704644 8.067828 8.974977 7.375068 8.331230 27 C 6.079901 9.117625 10.006065 8.709414 9.670476 28 C 6.765935 9.318079 9.871492 9.180103 10.144105 29 C 6.299677 8.510909 8.669971 8.433734 9.383836 30 C 4.983232 7.377187 7.464596 7.048540 7.997883 31 C 8.196399 10.561265 11.121755 10.607841 11.571289 32 H 7.362745 6.699847 5.456652 4.593907 3.651694 33 H 7.416838 7.255638 2.766261 4.939863 4.603659 34 H 3.017593 2.591061 4.493877 2.424700 2.777376 35 H 6.286194 2.659485 4.490159 6.026308 6.333445 36 H 3.733649 5.618636 2.991910 3.325703 4.055030 37 H 2.445578 6.607255 8.067078 5.293558 6.157147 38 H 4.431847 8.171454 9.332455 7.231091 8.160567 39 H 6.776289 9.928247 11.027524 9.501105 10.452584 40 H 7.123402 8.919127 8.794592 9.049317 9.978426 41 H 4.920989 6.883581 6.526434 6.601864 7.519384 42 H 5.270928 6.508665 2.254045 3.352108 3.524750 43 H 4.700515 6.960393 3.827787 2.595105 2.696917 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186428 1.354617 0.000000 9 N 8.171697 6.618417 6.148821 0.000000 10 N 15.652251 14.223064 13.669397 7.606327 0.000000 11 C 1.355073 1.320910 2.090693 7.804326 15.387902 12 C 1.323236 2.200146 1.340133 7.186623 14.582236 13 C 3.609590 2.432381 1.452916 4.917124 12.368237 14 C 4.477635 2.869767 2.437213 3.778213 11.369581 15 C 4.907793 3.726001 3.279933 3.579425 10.917153 16 C 5.521715 4.199332 4.190541 3.981555 11.030529 17 C 6.092418 5.139559 5.117033 4.770410 11.226740 18 C 6.352985 5.808245 5.486204 5.036432 11.071876 19 C 5.624259 5.333615 4.734000 4.995961 11.292652 20 C 4.742164 4.252240 3.527416 4.469854 11.361449 21 C 5.768700 4.327263 3.756127 2.409046 9.943191 22 C 7.076799 5.392239 5.045071 1.301680 8.865111 23 C 9.189011 7.256999 7.183272 2.307291 7.755068 24 C 9.291833 7.566210 7.256492 1.377053 6.853021 25 C 10.616856 8.979247 8.586134 2.459669 5.377238 26 C 11.798234 10.040846 9.746011 3.737760 4.819719 27 C 13.030240 11.342431 10.983206 4.877281 3.497744 28 C 13.199689 11.688989 11.193201 5.074679 2.582835 29 C 12.163883 10.800371 10.207448 4.229517 3.498253 30 C 10.838590 9.427030 8.867129 2.845886 4.820447 31 C 14.556640 13.094432 12.563537 6.476137 1.147951 32 H 2.151204 2.100232 3.131403 8.554213 16.134684 33 H 2.151207 3.228124 2.128581 7.333659 14.505126 34 H 5.846203 4.194942 4.457044 4.076539 11.129328 35 H 7.380566 6.887919 6.570345 5.490579 10.811743 36 H 6.016170 4.873384 4.029993 2.575469 9.722282 37 H 10.050840 8.035801 8.076382 3.350293 7.718486 38 H 11.845819 9.956997 9.790589 4.092280 5.621438 39 H 13.941744 12.180559 11.882548 5.839560 3.482492 40 H 12.476355 11.272963 10.585205 4.862040 3.483515 41 H 10.059836 8.801088 8.147016 2.479694 5.636784 42 H 3.934543 3.308157 2.069407 4.966088 12.157297 43 H 4.156196 2.791321 2.085137 5.149632 12.498294 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480935 2.536739 0.000000 14 C 4.054201 3.611868 1.517842 0.000000 15 C 4.643359 4.111514 2.696238 1.578221 0.000000 16 C 5.018559 5.023589 3.890443 2.589693 1.476053 17 C 5.721196 5.706700 4.983667 3.826549 2.448032 18 C 6.284782 5.839110 5.305604 4.376479 2.812209 19 C 5.786538 4.939138 4.521249 3.907132 2.443141 20 C 4.862944 3.893518 3.188281 2.690121 1.466978 21 C 5.469283 4.784271 2.599420 1.466872 1.586871 22 C 6.605579 6.170631 3.887962 2.619182 2.680168 23 C 8.504947 8.403778 6.089726 4.792427 4.887695 24 C 8.791116 8.374525 6.050604 4.834381 4.714021 25 C 10.188520 9.645178 7.335772 6.189416 5.939587 26 C 11.279429 10.864546 8.501311 7.333369 7.179642 27 C 12.568978 12.056884 9.711673 8.584599 8.345644 28 C 12.872060 12.163952 9.905505 8.851867 8.465288 29 C 11.937394 11.096027 8.932598 7.938643 7.451268 30 C 10.574325 9.792942 7.603993 6.569211 6.122236 31 C 14.266774 13.499893 11.267018 10.246570 9.819138 32 H 1.080246 3.137532 4.463029 4.870559 5.410035 33 H 3.151433 1.079547 2.875848 4.061057 4.422283 34 H 5.108120 5.452801 4.159716 2.758306 2.217393 35 H 7.335312 6.885706 6.353193 5.387928 3.813773 36 H 5.941259 4.879572 2.757313 2.175062 2.211889 37 H 9.279890 9.328364 7.031511 5.733219 5.865793 38 H 11.216610 10.979320 8.587442 7.388014 7.377951 39 H 13.423226 12.993570 10.617277 9.476257 9.294760 40 H 12.358346 11.374639 9.326202 8.418568 7.830921 41 H 9.895321 8.986220 6.908407 5.948198 5.394178 42 H 4.146867 2.666962 1.086031 2.177930 2.917068 43 H 3.903869 3.176488 1.092793 2.119446 3.567936 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445824 0.000000 19 C 2.785203 2.390217 1.354058 0.000000 20 C 2.439411 2.727568 2.345771 1.339308 0.000000 21 C 2.639384 3.742471 4.076470 3.661111 2.644159 22 C 3.099128 4.148896 4.668526 4.602324 3.857219 23 C 4.749332 5.609939 6.342999 6.641770 6.123187 24 C 4.812034 5.548905 5.977344 6.153130 5.720146 25 C 6.044944 6.596337 6.832831 7.030919 6.760216 26 C 7.159490 7.710563 8.056519 8.351863 8.087801 27 C 8.346384 8.785678 8.997251 9.293833 9.132170 28 C 8.576955 8.898460 8.883200 9.099068 9.044817 29 C 7.681544 7.962627 7.798825 7.910999 7.887327 30 C 6.375026 6.761534 6.698002 6.787551 6.657727 31 C 9.931965 10.176811 10.076133 10.295463 10.316232 32 H 5.543318 6.167466 6.857033 6.517985 5.703231 33 H 5.508903 6.107166 5.994196 4.913023 3.917032 34 H 1.082045 2.112303 3.396616 3.867171 3.430154 35 H 3.310470 2.180522 1.088827 2.160927 3.326608 36 H 3.477906 4.396115 4.395399 3.717151 2.708104 37 H 5.579862 6.385729 7.205745 7.610035 7.134640 38 H 7.260330 7.900859 8.426424 8.776666 8.432970 39 H 9.230320 9.679097 9.961567 10.309397 10.139963 40 H 8.140941 8.318584 7.968307 8.003755 8.076376 41 H 5.785564 6.132853 5.914917 5.878517 5.768394 42 H 4.309757 5.251666 5.279917 4.283620 2.976727 43 H 4.675592 5.871666 6.293839 5.559966 4.225035 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612444 2.217103 1.367523 0.000000 25 C 4.864742 3.588829 2.539630 1.475935 0.000000 26 C 6.094391 4.721478 3.027901 2.508415 1.400691 27 C 7.280047 5.974093 4.409322 3.779577 2.421935 28 C 7.451434 6.309364 5.209254 4.270209 2.794404 29 C 6.492051 5.521621 4.951002 3.765445 2.422111 30 C 5.132353 4.136766 3.769049 2.486360 1.400124 31 C 8.829259 7.726975 6.620033 5.705078 4.229287 32 H 6.294436 7.318659 9.048182 9.453506 10.878894 33 H 5.001177 6.454550 8.791302 8.601280 9.777079 34 H 2.953244 3.063179 4.299247 4.664904 5.990205 35 H 4.927732 5.331675 6.760828 6.310958 6.978426 36 H 1.085128 2.130201 4.480402 3.913701 4.952429 37 H 4.931725 3.482763 1.080097 2.211515 2.943727 38 H 6.289605 4.841221 2.736409 2.738339 2.162901 39 H 8.220982 6.865477 5.070102 4.653119 3.404468 40 H 6.952637 6.157153 5.890467 4.632795 3.404773 41 H 4.483488 3.743943 4.036337 2.679316 2.147792 42 H 2.759213 4.154253 6.486065 6.218644 7.371812 43 H 3.084144 4.121145 6.097071 6.160398 7.451629 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788614 2.426193 1.399284 0.000000 30 C 2.413384 2.788297 2.407813 1.385972 0.000000 31 C 3.719575 2.453674 1.434884 2.453924 3.720036 32 H 11.912247 13.227450 13.598199 12.713182 11.340868 33 H 11.049945 12.173986 12.166529 11.029749 9.781913 34 H 6.960172 8.220048 8.624805 7.874252 6.549057 35 H 8.154829 8.975454 8.770389 7.696583 6.728150 36 H 6.256157 7.325827 7.326487 6.255642 4.967828 37 H 2.921626 4.252056 5.282856 5.304823 4.305501 38 H 1.084235 2.130890 3.384540 3.872692 3.402244 39 H 2.146552 1.083913 2.157729 3.408182 3.872195 40 H 3.872646 3.408344 2.157132 1.084037 2.147398 41 H 3.392899 3.871560 3.392105 2.144324 1.083296 42 H 8.614346 9.736214 9.781773 8.713330 7.445391 43 H 8.520984 9.748828 10.031061 9.147210 7.829415 31 32 33 34 35 31 C 0.000000 32 H 15.005388 0.000000 33 H 13.454697 4.167125 0.000000 34 H 10.011296 5.501423 6.078175 0.000000 35 H 9.873245 7.869216 6.988131 4.191472 0.000000 36 H 8.644165 6.864205 4.862211 3.962629 5.183260 37 H 6.622206 9.744973 9.769775 5.004027 7.563922 38 H 4.582533 11.780971 11.258137 6.901477 8.593281 39 H 2.675738 14.044746 13.147107 9.023514 9.926430 40 H 2.676285 13.175211 11.214558 8.457519 7.789183 41 H 4.595485 10.706355 8.908729 6.115062 5.976363 42 H 11.090036 5.195983 2.573564 4.785759 6.274962 43 H 11.395380 4.810165 3.531698 4.753141 7.328323 36 37 38 39 40 36 H 0.000000 37 H 5.552369 0.000000 38 H 6.594261 2.276945 0.000000 39 H 8.315437 4.704768 2.453448 0.000000 40 H 6.586049 6.322742 4.956694 4.303558 0.000000 41 H 4.189152 4.778119 4.296517 4.955461 2.475079 42 H 2.492172 7.491419 8.827484 10.691441 8.991780 43 H 3.229841 6.972876 8.524496 10.600590 9.603821 41 42 43 41 H 0.000000 42 H 6.651597 0.000000 43 H 7.229458 1.775671 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258100 0.0643678 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2600835852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2259308292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2425 2268. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464425 A.U. after 11 cycles NFock= 11 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 0.000024415 -0.000001484 -0.000016728 2 9 -0.000003435 -0.000002650 -0.000001679 3 9 0.000000586 0.000000931 -0.000002232 4 8 0.000012743 -0.000005169 0.000002760 5 1 -0.000002050 0.000003526 0.000000824 6 7 0.000000078 0.000001629 -0.000001132 7 7 -0.000010337 0.000009439 -0.000001514 8 7 0.000014535 -0.000008970 -0.000001079 9 7 -0.000006909 -0.000006103 -0.000002880 10 7 -0.008285531 0.011919304 0.026491302 11 6 0.000001295 0.000001696 -0.000000346 12 6 0.000003540 -0.000001059 0.000000842 13 6 0.000002264 -0.000002089 0.000016064 14 6 -0.000028601 0.000009530 -0.000040203 15 6 0.000001520 0.000022096 0.000022362 16 6 0.000005467 -0.000005182 -0.000008377 17 6 0.000005033 0.000000579 -0.000004851 18 6 -0.000004338 -0.000001150 -0.000004795 19 6 -0.000002398 0.000002665 0.000000133 20 6 -0.000004619 -0.000004539 0.000002147 21 6 0.000012158 -0.000019359 0.000009072 22 6 -0.000005603 -0.000011745 -0.000023270 23 6 -0.000002034 0.000018670 0.000003884 24 6 -0.000001992 -0.000023962 -0.000006131 25 6 -0.000020736 0.000030508 0.000065749 26 6 0.000061044 -0.000001273 -0.000110397 27 6 0.000034679 0.000322430 0.000046873 28 6 0.000206435 -0.000292615 -0.000653900 29 6 -0.000126624 -0.000200916 0.000233854 30 6 -0.000000011 -0.000085754 -0.000087781 31 6 0.008106635 -0.011667795 -0.025924602 32 1 0.000000387 0.000001758 -0.000000209 33 1 -0.000002481 0.000003376 0.000000040 34 1 -0.000001447 0.000000840 0.000009633 35 1 -0.000001313 -0.000002019 0.000004435 36 1 0.000014391 -0.000009321 -0.000002885 37 1 0.000000366 0.000003063 -0.000000553 38 1 0.000005544 -0.000010558 -0.000014927 39 1 -0.000002238 -0.000005204 0.000009745 40 1 -0.000001778 0.000008752 0.000004802 41 1 0.000004564 -0.000007089 -0.000010612 42 1 -0.000009056 0.000007607 -0.000005887 43 1 0.000005851 0.000007602 0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.026491302 RMS 0.003722204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208156 RMS 0.001967034 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329692 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59850 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56072 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74561 0.00000 0.00000 0.00000 0.00000 2.74562 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98241 -0.00000 0.00000 -0.00001 -0.00001 2.98240 R22 2.77199 0.00000 0.00000 0.00001 0.00001 2.77199 R23 2.78934 -0.00000 0.00000 -0.00000 -0.00000 2.78933 R24 2.77219 -0.00000 0.00000 -0.00000 -0.00000 2.77218 R25 2.99875 0.00000 0.00000 0.00001 0.00001 2.99876 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73221 -0.00000 0.00000 -0.00000 -0.00000 2.73221 R29 2.55880 0.00000 0.00000 0.00000 0.00000 2.55880 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53093 0.00000 0.00000 0.00001 0.00001 2.53093 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09509 0.00000 0.00000 0.00001 0.00001 2.09510 A7 2.27733 -0.00000 0.00000 -0.00000 -0.00000 2.27733 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89056 -0.00000 0.00000 -0.00001 -0.00001 1.89056 A17 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96298 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00347 0.00000 0.00000 0.00001 0.00001 2.00348 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11368 -0.00000 0.00000 -0.00000 -0.00000 2.11368 A25 2.11394 -0.00000 0.00000 -0.00001 -0.00001 2.11393 A26 2.02329 0.00000 0.00000 0.00000 0.00000 2.02329 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11422 -0.00000 0.00000 -0.00000 -0.00000 2.11422 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.19299 0.00001 0.00000 0.00001 0.00001 2.19301 A45 2.02673 -0.00001 0.00000 -0.00001 -0.00001 2.02671 A46 2.12883 0.00000 0.00000 0.00000 0.00000 2.12884 A47 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A48 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19523 0.00001 0.00000 0.00002 0.00002 2.19525 A51 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24928 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08791 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10277 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14161 0.00000 0.00000 0.00000 0.00000 3.14162 A77 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D1 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D2 3.13249 -0.00000 0.00000 -0.00000 -0.00000 3.13249 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12373 -0.00000 0.00000 -0.00000 -0.00000 3.12373 D5 -0.84816 -0.00001 0.00000 -0.00001 -0.00001 -0.84817 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67875 D7 2.90065 0.00000 0.00000 0.00000 0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D11 -3.13295 0.00000 0.00000 0.00000 0.00000 -3.13295 D12 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D13 3.11759 -0.00000 0.00000 -0.00000 -0.00000 3.11759 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D17 3.13588 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D18 -3.11931 0.00000 0.00000 0.00000 0.00000 -3.11930 D19 0.02067 0.00000 0.00000 0.00000 0.00000 0.02068 D20 -0.84307 0.00001 0.00000 0.00001 0.00001 -0.84306 D21 -2.99757 0.00001 0.00000 0.00001 0.00001 -2.99756 D22 1.21271 0.00001 0.00000 0.00001 0.00001 1.21272 D23 2.26978 0.00000 0.00000 0.00000 0.00000 2.26979 D24 0.11528 0.00000 0.00000 0.00001 0.00001 0.11529 D25 -1.95763 0.00000 0.00000 0.00001 0.00001 -1.95762 D26 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D27 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17850 0.00000 0.00000 0.00000 0.00000 1.17850 D31 -1.30518 -0.00000 0.00000 -0.00001 -0.00001 -1.30519 D32 -2.61122 -0.00000 0.00000 -0.00001 -0.00001 -2.61122 D33 -2.99292 0.00000 0.00000 0.00000 0.00000 -2.99292 D34 0.80659 -0.00001 0.00000 -0.00001 -0.00001 0.80658 D35 -0.49945 -0.00001 0.00000 -0.00001 -0.00001 -0.49946 D36 -0.89584 0.00000 0.00000 0.00000 0.00000 -0.89584 D37 2.90367 -0.00001 0.00000 -0.00001 -0.00001 2.90366 D38 1.59764 -0.00000 0.00000 -0.00001 -0.00001 1.59763 D39 -0.03285 -0.00000 0.00000 -0.00000 -0.00000 -0.03285 D40 -2.58432 0.00000 0.00000 0.00001 0.00001 -2.58431 D41 2.44114 0.00000 0.00000 0.00001 0.00001 2.44114 D42 -0.11033 0.00001 0.00000 0.00001 0.00001 -0.11032 D43 0.08243 -0.00001 0.00000 -0.00001 -0.00001 0.08242 D44 2.67923 -0.00001 0.00000 -0.00001 -0.00001 2.67923 D45 -2.39976 -0.00000 0.00000 -0.00000 -0.00000 -2.39976 D46 0.19704 0.00000 0.00000 0.00000 0.00000 0.19704 D47 -2.87309 0.00000 0.00000 0.00001 0.00001 -2.87309 D48 0.28440 0.00001 0.00000 0.00001 0.00001 0.28442 D49 -0.25169 0.00000 0.00000 0.00000 0.00000 -0.25169 D50 2.90581 0.00000 0.00000 0.00000 0.00000 2.90582 D51 2.31259 0.00000 0.00000 0.00000 0.00000 2.31259 D52 -0.81310 0.00000 0.00000 0.00001 0.00001 -0.81309 D53 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D54 3.06276 -0.00000 0.00000 -0.00000 -0.00000 3.06275 D55 -2.55534 0.00000 0.00000 0.00000 0.00000 -2.55534 D56 0.49117 0.00000 0.00000 0.00000 0.00000 0.49118 D57 1.16958 0.00000 0.00000 0.00000 0.00000 1.16958 D58 -2.06708 -0.00000 0.00000 -0.00000 -0.00000 -2.06709 D59 -0.23744 -0.00001 0.00000 -0.00001 -0.00001 -0.23745 D60 -2.57413 -0.00001 0.00000 -0.00001 -0.00001 -2.57414 D61 2.28061 -0.00000 0.00000 -0.00001 -0.00001 2.28060 D62 -0.05608 -0.00000 0.00000 -0.00001 -0.00001 -0.05609 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91827 -0.00000 0.00000 -0.00001 -0.00001 2.91827 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45757 0.00000 0.00000 0.00000 0.00000 0.45757 D69 0.48150 0.00000 0.00000 0.00000 0.00000 0.48150 D70 -2.49343 0.00000 0.00000 0.00001 0.00001 -2.49343 D71 -0.24876 0.00000 0.00000 0.00000 0.00000 -0.24876 D72 2.71515 -0.00000 0.00000 -0.00000 -0.00000 2.71515 D73 2.79715 -0.00000 0.00000 -0.00000 -0.00000 2.79714 D74 -0.24653 -0.00000 0.00000 -0.00000 -0.00000 -0.24653 D75 -0.05547 0.00001 0.00000 0.00002 0.00002 -0.05545 D76 3.06960 0.00001 0.00000 0.00002 0.00002 3.06962 D77 1.28189 0.00001 0.00000 0.00002 0.00002 1.28191 D78 -1.87622 0.00001 0.00000 0.00002 0.00002 -1.87621 D79 -2.67314 0.00001 0.00000 0.00002 0.00002 -2.67312 D80 0.45193 0.00001 0.00000 0.00002 0.00002 0.45195 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D83 -3.12282 0.00000 0.00000 0.00000 0.00000 -3.12282 D84 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D85 -2.95977 0.00001 0.00000 0.00002 0.00002 -2.95975 D86 0.18246 0.00001 0.00000 0.00002 0.00002 0.18248 D87 0.19197 0.00001 0.00000 0.00002 0.00002 0.19199 D88 -2.94899 0.00001 0.00000 0.00002 0.00002 -2.94897 D89 -3.13225 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D92 -3.12100 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D97 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12526 -0.00000 0.00000 -0.00000 -0.00000 3.12526 D100 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13994 D103 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D104 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D112 0.00128 0.00000 0.00000 0.00000 0.00000 0.00129 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044170 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.911533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723607 5.242681 7.312704 2 9 0 -1.079861 8.008582 3.876609 3 9 0 3.941308 9.709920 4.071980 4 8 0 3.115771 5.632653 4.851275 5 1 0 3.285180 5.417761 3.912308 6 7 0 5.204396 7.490636 0.929032 7 7 0 4.351782 6.050253 2.435646 8 7 0 4.957412 7.086558 3.063557 9 7 0 2.066487 7.505107 8.474267 10 7 0 -0.537281 9.415511 15.390639 11 6 0 4.523847 6.341603 1.158809 12 6 0 5.454765 7.932536 2.150914 13 6 0 4.961151 7.155789 4.514820 14 6 0 3.563074 6.916828 5.055308 15 6 0 2.448589 8.029690 4.954150 16 6 0 1.092622 7.556030 4.613965 17 6 0 0.153152 8.429768 4.203306 18 6 0 0.393048 9.848754 4.342363 19 6 0 1.682124 10.262877 4.326179 20 6 0 2.690628 9.393619 4.471315 21 6 0 3.117532 7.538839 6.306833 22 6 0 2.336387 6.872561 7.369068 23 6 0 1.064204 5.466703 8.878999 24 6 0 1.344803 6.720888 9.346321 25 6 0 0.942807 7.282046 10.650941 26 6 0 0.401224 6.472157 11.657162 27 6 0 0.017935 7.014245 12.873267 28 6 0 0.178520 8.385839 13.101802 29 6 0 0.724913 9.204802 12.107727 30 6 0 1.102618 8.651485 10.894310 31 6 0 -0.215086 8.952136 14.360730 32 1 0 4.145573 5.701955 0.374787 33 1 0 5.978711 8.838353 2.416241 34 1 0 0.857482 6.504396 4.711924 35 1 0 -0.448507 10.485895 4.609536 36 1 0 3.761638 8.312712 6.711495 37 1 0 0.506096 4.674622 9.356207 38 1 0 0.284582 5.405523 11.501364 39 1 0 -0.399225 6.379834 13.646821 40 1 0 0.849941 10.266614 12.286833 41 1 0 1.525974 9.279707 10.119939 42 1 0 5.360604 8.121748 4.809483 43 1 0 5.604471 6.365779 4.910065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226508 0.000000 3 F 5.947833 5.305172 0.000000 4 O 2.854616 4.919181 4.232366 0.000000 5 H 3.745912 5.076141 4.344955 0.978027 0.000000 6 N 7.610549 6.960485 4.049535 4.816476 4.108544 7 N 5.598676 5.950980 4.029794 2.745428 1.928268 8 N 5.649126 6.161156 2.988548 2.949817 2.510303 9 N 2.566197 5.593876 5.268422 4.211075 5.162722 10 N 9.368946 11.612352 12.176061 11.778497 12.741480 11 C 6.849774 6.447232 4.491267 4.014922 3.157458 12 C 6.913823 6.759079 3.023267 4.248801 3.759482 13 C 4.687198 6.134198 2.785637 2.416314 2.488502 14 C 3.358906 4.913054 2.985190 1.375070 1.905486 15 C 3.722337 3.689376 2.414458 2.490281 2.933853 16 C 3.610114 2.338413 3.612202 2.801577 3.141947 17 C 4.721463 1.343298 4.000769 4.125631 4.355051 18 C 5.639967 2.402627 3.561254 5.044574 5.308774 19 C 5.841525 3.593399 2.339720 4.875454 5.120179 20 C 5.122393 4.060614 1.350449 3.803944 4.058748 21 C 2.868299 4.872858 3.222851 2.398374 3.203253 22 C 1.742178 5.015831 4.636504 2.912747 3.868571 23 C 1.714140 6.006835 7.027805 4.523165 5.440878 24 C 2.542476 6.120040 6.595060 4.952375 5.915378 25 C 3.989045 7.107081 7.626815 6.409243 7.373700 26 C 4.704744 8.067913 8.974981 7.375203 8.331369 27 C 6.080099 9.117769 10.006106 8.709634 9.670700 28 C 6.766121 9.318263 9.871649 9.180342 10.144340 29 C 6.299844 8.511137 8.670269 8.434011 9.384111 30 C 4.983319 7.377307 7.464759 7.048716 7.998056 31 C 8.197149 10.561956 11.122419 10.608643 11.572087 32 H 7.362850 6.699884 5.456625 4.593936 3.651726 33 H 7.416881 7.255662 2.766246 4.939872 4.603670 34 H 3.017641 2.591065 4.493873 2.424712 2.777388 35 H 6.286214 2.659487 4.490164 6.026315 6.333446 36 H 3.733646 5.618646 2.991907 3.325700 4.055022 37 H 2.445593 6.607310 8.067091 5.293641 6.157240 38 H 4.431950 8.171567 9.332482 7.231244 8.160729 39 H 6.776472 9.928400 11.027569 9.501321 10.452807 40 H 7.123563 8.919345 8.794900 9.049591 9.978699 41 H 4.921097 6.883698 6.526617 6.602066 7.519582 42 H 5.270947 6.508659 2.254020 3.352106 3.524748 43 H 4.700546 6.960397 3.827765 2.595102 2.696917 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354617 0.000000 9 N 8.171734 6.618467 6.148854 0.000000 10 N 15.678331 14.249903 13.695716 7.633182 0.000000 11 C 1.355072 1.320911 2.090694 7.804376 15.414568 12 C 1.323236 2.200144 1.340133 7.186648 14.608017 13 C 3.609593 2.432387 1.452918 4.917145 12.394456 14 C 4.477649 2.869780 2.437223 3.778244 11.396289 15 C 4.907812 3.726013 3.279944 3.579442 10.943319 16 C 5.521747 4.199352 4.190558 3.981574 11.056716 17 C 6.092446 5.139572 5.117045 4.770425 11.251880 18 C 6.353000 5.808248 5.486209 5.036438 11.095838 19 C 5.624262 5.333609 4.733998 4.995964 11.316627 20 C 4.742166 4.252232 3.527411 4.469860 11.386462 21 C 5.768714 4.327280 3.756136 2.409066 9.969708 22 C 7.076832 5.392278 5.045096 1.301700 8.892140 23 C 9.189095 7.257100 7.183339 2.307265 7.781986 24 C 9.291916 7.566313 7.256568 1.377064 6.880190 25 C 10.616975 8.979393 8.586249 2.459741 5.404357 26 C 11.798327 10.040979 9.746096 3.737768 4.845924 27 C 13.030390 11.342638 10.983354 4.877367 3.522997 28 C 13.199892 11.689224 11.193405 5.074859 2.609860 29 C 12.164183 10.800672 10.207743 4.229754 3.523499 30 C 10.838768 9.427219 8.867307 2.846021 4.846646 31 C 14.557378 13.095222 12.564284 6.476876 1.174410 32 H 2.151203 2.100232 3.131404 8.554270 16.161542 33 H 2.151207 3.228122 2.128581 7.333670 14.530185 34 H 5.846246 4.194975 4.457068 4.076560 11.155936 35 H 7.380582 6.887923 6.570350 5.490577 10.834472 36 H 6.016164 4.873384 4.029986 2.575485 9.748047 37 H 10.050932 8.035908 8.076453 3.350267 7.744613 38 H 11.845947 9.957160 9.790700 4.092280 5.646408 39 H 13.941901 12.180769 11.882698 5.839632 3.503611 40 H 12.476657 11.273264 10.585504 4.862259 3.504622 41 H 10.060036 8.801302 8.147221 2.479838 5.661779 42 H 3.934539 3.308158 2.069405 4.966094 12.182764 43 H 4.156198 2.791332 2.085138 5.149654 12.524553 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480940 2.536739 0.000000 14 C 4.054216 3.611878 1.517843 0.000000 15 C 4.643377 4.111529 2.696234 1.578217 0.000000 16 C 5.018590 5.023612 3.890442 2.589691 1.476051 17 C 5.721221 5.706720 4.983665 3.826547 2.448032 18 C 6.284793 5.839120 5.305597 4.376476 2.812211 19 C 5.786537 4.939139 4.521239 3.907128 2.443142 20 C 4.862941 3.893518 3.188268 2.690112 1.466976 21 C 5.469301 4.784279 2.599417 1.466875 1.586874 22 C 6.605620 6.170654 3.887973 2.619200 2.680180 23 C 8.505052 8.403838 6.089767 4.792477 4.887725 24 C 8.791219 8.374591 6.050662 4.834451 4.714071 25 C 10.188663 9.645277 7.335872 6.189531 5.939678 26 C 11.279560 10.864610 8.501373 7.333451 7.179692 27 C 12.569177 12.056999 9.711799 8.584753 8.345754 28 C 12.872290 12.164136 9.905698 8.852078 8.465476 29 C 11.937697 11.096319 8.932883 7.938930 7.451551 30 C 10.574514 9.793112 7.604162 6.569386 6.122398 31 C 14.267554 13.500608 11.267752 10.247334 9.819868 32 H 1.080246 3.137532 4.463034 4.870575 5.410053 33 H 3.151432 1.079547 2.875845 4.061063 4.422294 34 H 5.108166 5.452832 4.159719 2.758305 2.217390 35 H 7.335324 6.885716 6.353186 5.387925 3.813774 36 H 5.941259 4.879561 2.757297 2.175058 2.211890 37 H 9.280005 9.328429 7.031553 5.733266 5.865821 38 H 11.216776 10.979413 8.587521 7.388112 7.378020 39 H 13.423433 12.993690 10.617400 9.476407 9.294869 40 H 12.358650 11.374937 9.326493 8.418855 7.831203 41 H 9.895532 8.986414 6.908605 5.948400 5.394362 42 H 4.146866 2.666956 1.086031 2.177929 2.917059 43 H 3.903877 3.176485 1.092793 2.119446 3.567931 16 17 18 19 20 16 C 0.000000 17 C 1.347094 0.000000 18 C 2.412417 1.445824 0.000000 19 C 2.785202 2.390217 1.354059 0.000000 20 C 2.439407 2.727567 2.345773 1.339311 0.000000 21 C 2.639386 3.742476 4.076477 3.661116 2.644160 22 C 3.099141 4.148910 4.668537 4.602334 3.857226 23 C 4.749380 5.609980 6.343019 6.641783 6.123202 24 C 4.812094 5.548955 5.977372 6.153153 5.720176 25 C 6.045047 6.596424 6.832890 7.030971 6.760281 26 C 7.159570 7.710626 8.056535 8.351860 8.087812 27 C 8.346529 8.785796 8.997304 9.293860 9.132223 28 C 8.577153 8.898641 8.883351 9.099212 9.044978 29 C 7.681805 7.962880 7.799083 7.911274 7.887615 30 C 6.375175 6.761669 6.698131 6.787691 6.657883 31 C 9.932705 10.177510 10.076777 10.296098 10.316909 32 H 5.543351 6.167492 6.857044 6.517983 5.703227 33 H 5.508921 6.107183 5.994205 4.913023 3.917032 34 H 1.082045 2.112304 3.396617 3.867171 3.430150 35 H 3.310469 2.180521 1.088827 2.160929 3.326611 36 H 3.477908 4.396121 4.395408 3.717156 2.708104 37 H 5.579909 6.385772 7.205766 7.610047 7.134654 38 H 7.260432 7.900948 8.426468 8.776689 8.433004 39 H 9.230468 9.679221 9.961629 10.309432 10.140020 40 H 8.141196 8.318830 7.968561 8.004033 8.076668 41 H 5.785724 6.132991 5.915042 5.878661 5.768566 42 H 4.309749 5.251655 5.279902 4.283601 2.976707 43 H 4.675591 5.871664 6.293833 5.559956 4.225021 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889208 2.423794 0.000000 24 C 3.612491 2.217154 1.367519 0.000000 25 C 4.864837 3.588932 2.539683 1.475985 0.000000 26 C 6.094436 4.721539 3.027981 2.508425 1.400612 27 C 7.280161 5.974236 4.409506 3.779680 2.421949 28 C 7.451631 6.309567 5.209401 4.270353 2.794497 29 C 6.492336 5.521873 4.951080 3.765562 2.422126 30 C 5.132524 4.136917 3.769057 2.486388 1.400047 31 C 8.830006 7.727741 6.620741 5.705788 4.229947 32 H 6.294457 7.318705 9.048304 9.453622 10.879051 33 H 5.001179 6.454561 8.791339 8.601324 9.777153 34 H 2.953241 3.063189 4.299309 4.664975 5.990321 35 H 4.927737 5.331682 6.760836 6.310972 6.978465 36 H 1.085129 2.130206 4.480401 3.913732 4.952506 37 H 4.931735 3.482761 1.080095 2.211500 2.943758 38 H 6.289657 4.841278 2.736485 2.738332 2.162826 39 H 8.221088 6.865605 5.070263 4.653198 3.404458 40 H 6.952922 6.157396 5.890534 4.632890 3.404764 41 H 4.483687 3.744117 4.036355 2.679339 2.147718 42 H 2.759206 4.154255 6.486083 6.218679 7.371884 43 H 3.084137 4.121153 6.097114 6.160458 7.451733 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788393 2.425781 1.399083 0.000000 30 C 2.413166 2.788075 2.407810 1.386074 0.000000 31 C 3.720137 2.454031 1.435450 2.454274 3.720592 32 H 11.912403 13.227679 13.598444 12.713487 11.341061 33 H 11.049972 12.174055 12.166685 11.030031 9.782068 34 H 6.960283 8.220237 8.625015 7.874496 6.549197 35 H 8.154825 8.975476 8.770518 7.696816 6.728256 36 H 6.256169 7.325896 7.326671 6.255945 4.968007 37 H 2.921733 4.252275 5.282984 5.304836 4.305466 38 H 1.084244 2.131010 3.384514 3.872478 3.402053 39 H 2.146622 1.083921 2.157519 3.407777 3.871983 40 H 3.872433 3.407939 2.156919 1.084046 2.147466 41 H 3.392706 3.871345 3.392070 2.144437 1.083301 42 H 8.614367 9.736287 9.781938 8.713611 7.445548 43 H 8.521057 9.748973 10.031259 9.147485 7.829580 31 32 33 34 35 31 C 0.000000 32 H 15.006187 0.000000 33 H 13.455367 4.167124 0.000000 34 H 10.012057 5.501474 6.078199 0.000000 35 H 9.873838 7.869229 6.988138 4.191470 0.000000 36 H 8.644882 6.864207 4.862193 3.962627 5.183268 37 H 6.622876 9.745107 9.769816 5.004090 7.563931 38 H 4.583024 11.781165 11.258192 6.901611 8.593305 39 H 2.675876 14.044985 13.147179 9.023703 9.926464 40 H 2.676412 13.175513 11.214847 8.457754 7.789412 41 H 4.595965 10.706568 8.908908 6.115216 5.976454 42 H 11.090725 5.195982 2.573555 4.785755 6.274945 43 H 11.396120 4.810176 3.531690 4.753144 7.328316 36 37 38 39 40 36 H 0.000000 37 H 5.552365 0.000000 38 H 6.594278 2.277056 0.000000 39 H 8.315500 4.704968 2.453540 0.000000 40 H 6.586357 6.322751 4.956490 4.303144 0.000000 41 H 4.189363 4.778100 4.296357 4.955254 2.475164 42 H 2.492150 7.491437 8.827522 10.691513 8.992069 43 H 3.229820 6.972920 8.524584 10.600730 9.604102 41 42 43 41 H 0.000000 42 H 6.651782 0.000000 43 H 7.229655 1.775673 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257283 0.0643109 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3886771734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3545346503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3335 1226. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452155 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002739 -0.000007237 0.000027997 2 9 0.000003672 -0.000000385 0.000000421 3 9 -0.000004300 -0.000000960 -0.000001361 4 8 0.000008005 -0.000003628 0.000011086 5 1 -0.000001846 0.000000931 -0.000002872 6 7 0.000000563 0.000002065 0.000000943 7 7 -0.000011800 0.000007837 0.000000544 8 7 0.000011938 -0.000008630 0.000001038 9 7 -0.000007242 0.000012774 -0.000003938 10 7 0.009137085 -0.013147825 -0.029213949 11 6 0.000000619 0.000001004 0.000000222 12 6 0.000004383 0.000000485 -0.000000353 13 6 0.000005838 -0.000002463 0.000015037 14 6 -0.000029259 0.000008677 -0.000047257 15 6 0.000005328 0.000012380 0.000032713 16 6 -0.000000730 -0.000006713 -0.000007456 17 6 0.000000409 -0.000005359 -0.000007489 18 6 -0.000002342 0.000004587 -0.000004199 19 6 -0.000002168 -0.000008606 -0.000000457 20 6 -0.000000979 0.000012029 0.000000331 21 6 0.000010564 -0.000011675 0.000009837 22 6 -0.000009926 0.000027268 0.000021604 23 6 -0.000006069 -0.000018184 -0.000009619 24 6 0.000012276 0.000021611 0.000010741 25 6 0.000016514 -0.000033559 -0.000075328 26 6 -0.000038964 -0.000006340 0.000132432 27 6 -0.000048061 -0.000356734 -0.000055785 28 6 -0.000226351 0.000319089 0.000722027 29 6 0.000144868 0.000218083 -0.000255028 30 6 -0.000029309 0.000098227 0.000085942 31 6 -0.008943425 0.012863316 0.028589191 32 1 0.000000424 0.000001728 -0.000000044 33 1 -0.000002308 0.000003301 -0.000000149 34 1 -0.000002593 0.000000611 0.000007156 35 1 -0.000000533 -0.000002742 0.000005186 36 1 0.000012961 -0.000010841 0.000000104 37 1 -0.000000995 -0.000003630 -0.000001185 38 1 -0.000003349 0.000008969 0.000015924 39 1 0.000006786 0.000001661 -0.000009679 40 1 -0.000002230 -0.000011511 -0.000005400 41 1 -0.000001955 0.000005759 0.000013758 42 1 -0.000008510 0.000006781 -0.000005547 43 1 0.000005749 0.000007851 0.000002859 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213949 RMS 0.004104822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313353 RMS 0.002169231 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329771 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59850 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53249 R12 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74561 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 -0.00000 0.00000 -0.00000 -0.00000 2.98240 R22 2.77199 -0.00000 0.00000 -0.00000 -0.00000 2.77199 R23 2.78933 0.00000 0.00000 0.00001 0.00001 2.78934 R24 2.77218 0.00000 0.00000 0.00001 0.00001 2.77219 R25 2.99876 -0.00001 0.00000 -0.00001 -0.00001 2.99875 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73221 0.00000 0.00000 0.00000 0.00000 2.73221 R29 2.55880 -0.00000 0.00000 -0.00000 -0.00000 2.55880 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53093 -0.00000 0.00000 -0.00001 -0.00001 2.53092 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86639 0.00000 0.00000 0.00000 0.00000 1.86639 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79428 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A7 2.27733 0.00000 0.00000 0.00000 0.00000 2.27733 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96298 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11368 0.00000 0.00000 0.00001 0.00001 2.11369 A25 2.11393 -0.00000 0.00000 -0.00000 -0.00000 2.11393 A26 2.02329 -0.00001 0.00000 -0.00001 -0.00001 2.02329 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09278 0.00000 0.00000 0.00000 0.00000 2.09279 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11422 0.00000 0.00000 0.00001 0.00001 2.11423 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A43 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A44 2.19301 -0.00001 0.00000 -0.00001 -0.00001 2.19300 A45 2.02671 0.00000 0.00000 0.00000 0.00000 2.02672 A46 2.12884 -0.00001 0.00000 -0.00001 -0.00001 2.12883 A47 1.92571 0.00000 0.00000 0.00001 0.00001 1.92571 A48 1.94697 0.00000 0.00000 0.00001 0.00001 1.94697 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19525 -0.00001 0.00000 -0.00002 -0.00002 2.19523 A51 2.09551 0.00000 0.00000 0.00001 0.00001 2.09551 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24928 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10751 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A77 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D2 3.13249 -0.00000 0.00000 -0.00000 -0.00000 3.13248 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12373 -0.00000 0.00000 -0.00000 -0.00000 3.12373 D5 -0.84817 -0.00001 0.00000 -0.00001 -0.00001 -0.84818 D6 1.67875 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90065 -0.00000 0.00000 -0.00000 -0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00695 0.00000 0.00000 0.00000 0.00000 0.00696 D11 -3.13295 0.00000 0.00000 0.00000 0.00000 -3.13294 D12 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D13 3.11759 -0.00000 0.00000 -0.00000 -0.00000 3.11758 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D17 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D18 -3.11930 0.00000 0.00000 0.00000 0.00000 -3.11930 D19 0.02068 0.00000 0.00000 0.00000 0.00000 0.02068 D20 -0.84306 0.00001 0.00000 0.00001 0.00001 -0.84304 D21 -2.99756 0.00001 0.00000 0.00001 0.00001 -2.99754 D22 1.21272 0.00001 0.00000 0.00001 0.00001 1.21273 D23 2.26979 0.00000 0.00000 0.00001 0.00001 2.26979 D24 0.11529 0.00000 0.00000 0.00001 0.00001 0.11529 D25 -1.95762 0.00000 0.00000 0.00000 0.00000 -1.95762 D26 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D27 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17850 0.00000 0.00000 0.00000 0.00000 1.17850 D31 -1.30519 -0.00001 0.00000 -0.00001 -0.00001 -1.30519 D32 -2.61122 -0.00001 0.00000 -0.00001 -0.00001 -2.61123 D33 -2.99292 0.00000 0.00000 0.00000 0.00000 -2.99292 D34 0.80658 -0.00001 0.00000 -0.00001 -0.00001 0.80657 D35 -0.49946 -0.00001 0.00000 -0.00001 -0.00001 -0.49947 D36 -0.89584 0.00000 0.00000 0.00000 0.00000 -0.89583 D37 2.90366 -0.00000 0.00000 -0.00001 -0.00001 2.90366 D38 1.59763 -0.00000 0.00000 -0.00001 -0.00001 1.59762 D39 -0.03285 -0.00001 0.00000 -0.00001 -0.00001 -0.03286 D40 -2.58431 -0.00000 0.00000 -0.00000 -0.00000 -2.58431 D41 2.44114 0.00000 0.00000 0.00000 0.00000 2.44115 D42 -0.11032 0.00001 0.00000 0.00001 0.00001 -0.11031 D43 0.08242 -0.00001 0.00000 -0.00001 -0.00001 0.08241 D44 2.67923 -0.00000 0.00000 -0.00001 -0.00001 2.67922 D45 -2.39976 0.00000 0.00000 0.00000 0.00000 -2.39976 D46 0.19704 0.00000 0.00000 0.00000 0.00000 0.19704 D47 -2.87309 0.00000 0.00000 0.00000 0.00000 -2.87308 D48 0.28442 0.00000 0.00000 0.00000 0.00000 0.28442 D49 -0.25169 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90582 0.00000 0.00000 0.00000 0.00000 2.90582 D51 2.31259 0.00000 0.00000 0.00001 0.00001 2.31260 D52 -0.81309 0.00000 0.00000 0.00001 0.00001 -0.81309 D53 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D54 3.06275 -0.00000 0.00000 -0.00001 -0.00001 3.06275 D55 -2.55534 0.00000 0.00000 0.00000 0.00000 -2.55533 D56 0.49118 0.00000 0.00000 0.00000 0.00000 0.49118 D57 1.16958 0.00000 0.00000 0.00000 0.00000 1.16959 D58 -2.06709 -0.00000 0.00000 -0.00000 -0.00000 -2.06709 D59 -0.23745 0.00000 0.00000 0.00000 0.00000 -0.23745 D60 -2.57414 -0.00000 0.00000 -0.00001 -0.00001 -2.57414 D61 2.28060 0.00000 0.00000 0.00000 0.00000 2.28061 D62 -0.05609 -0.00000 0.00000 -0.00000 -0.00000 -0.05609 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91827 -0.00000 0.00000 -0.00000 -0.00000 2.91826 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45757 0.00000 0.00000 0.00000 0.00000 0.45757 D69 0.48150 0.00000 0.00000 0.00000 0.00000 0.48150 D70 -2.49343 0.00000 0.00000 0.00001 0.00001 -2.49342 D71 -0.24876 -0.00000 0.00000 -0.00000 -0.00000 -0.24876 D72 2.71515 -0.00000 0.00000 -0.00000 -0.00000 2.71515 D73 2.79714 -0.00000 0.00000 -0.00001 -0.00001 2.79714 D74 -0.24653 -0.00000 0.00000 -0.00000 -0.00000 -0.24653 D75 -0.05545 0.00001 0.00000 0.00002 0.00002 -0.05543 D76 3.06962 0.00001 0.00000 0.00002 0.00002 3.06964 D77 1.28191 0.00001 0.00000 0.00001 0.00001 1.28193 D78 -1.87621 0.00001 0.00000 0.00001 0.00001 -1.87619 D79 -2.67312 0.00001 0.00000 0.00002 0.00002 -2.67310 D80 0.45195 0.00001 0.00000 0.00002 0.00002 0.45197 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D83 -3.12282 0.00000 0.00000 0.00000 0.00000 -3.12281 D84 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D85 -2.95975 0.00001 0.00000 0.00001 0.00001 -2.95973 D86 0.18248 0.00001 0.00000 0.00001 0.00001 0.18249 D87 0.19199 0.00001 0.00000 0.00001 0.00001 0.19200 D88 -2.94897 0.00001 0.00000 0.00001 0.00001 -2.94896 D89 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D92 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D97 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12526 -0.00000 0.00000 -0.00000 -0.00000 3.12526 D100 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D103 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D104 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D112 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044213 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.230090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723454 5.242996 7.313449 2 9 0 -1.080048 8.008699 3.877254 3 9 0 3.941126 9.710023 4.072438 4 8 0 3.115561 5.632807 4.852034 5 1 0 3.284950 5.417842 3.913079 6 7 0 5.204149 7.490460 0.929635 7 7 0 4.351526 6.050214 2.436375 8 7 0 4.957197 7.086550 3.064193 9 7 0 2.066326 7.505503 8.474868 10 7 0 -0.530029 9.405591 15.367243 11 6 0 4.523575 6.341462 1.159512 12 6 0 5.454554 7.932447 2.151477 13 6 0 4.960960 7.155891 4.515449 14 6 0 3.562885 6.916992 5.055965 15 6 0 2.448413 8.029860 4.954750 16 6 0 1.092436 7.556184 4.614614 17 6 0 0.152969 8.429899 4.203905 18 6 0 0.392875 9.848894 4.342862 19 6 0 1.681951 10.263006 4.326634 20 6 0 2.690453 9.393758 4.471815 21 6 0 3.117368 7.539095 6.307453 22 6 0 2.336226 6.872895 7.369729 23 6 0 1.064049 5.467086 8.879705 24 6 0 1.344650 6.721309 9.346935 25 6 0 0.942656 7.282523 10.651475 26 6 0 0.401063 6.472587 11.657763 27 6 0 0.017766 7.014629 12.873766 28 6 0 0.178380 8.386443 13.102175 29 6 0 0.724835 9.205513 12.107938 30 6 0 1.102489 8.652066 10.894681 31 6 0 -0.215081 8.952598 14.360566 32 1 0 4.145269 5.701763 0.375546 33 1 0 5.978526 8.838272 2.416724 34 1 0 0.857288 6.504559 4.712651 35 1 0 -0.448671 10.486058 4.610006 36 1 0 3.761490 8.312985 6.712056 37 1 0 0.505942 4.675029 9.356958 38 1 0 0.284454 5.405954 11.502003 39 1 0 -0.399379 6.380260 13.647350 40 1 0 0.849854 10.267333 12.286948 41 1 0 1.525839 9.280196 10.120240 42 1 0 5.360433 8.121865 4.810035 43 1 0 5.604272 6.365900 4.910746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226488 0.000000 3 F 5.947819 5.305166 0.000000 4 O 2.854553 4.919166 4.232378 0.000000 5 H 3.745845 5.076124 4.344972 0.978029 0.000000 6 N 7.610480 6.960472 4.049555 4.816461 4.108528 7 N 5.598590 5.950949 4.029806 2.745405 1.928246 8 N 5.649067 6.161149 2.988573 2.949808 2.510299 9 N 2.566202 5.593830 5.268413 4.211034 5.162683 10 N 9.341787 11.587651 12.151400 11.751333 12.714326 11 C 6.849689 6.447201 4.491279 4.014899 3.157434 12 C 6.913769 6.759079 3.023298 4.248794 3.759476 13 C 4.687154 6.134196 2.785662 2.416314 2.488508 14 C 3.358869 4.913045 2.985199 1.375071 1.905489 15 C 3.722317 3.689375 2.414459 2.490281 2.933856 16 C 3.610088 2.338409 3.612203 2.801568 3.141939 17 C 4.721445 1.343295 4.000767 4.125621 4.355041 18 C 5.639958 2.402626 3.561250 5.044568 5.308770 19 C 5.841514 3.593394 2.339717 4.875451 5.120180 20 C 5.122382 4.060613 1.350447 3.803950 4.058759 21 C 2.868292 4.872853 3.222855 2.398371 3.203253 22 C 1.742191 5.015811 4.636500 2.912725 3.868551 23 C 1.714115 6.006785 7.027795 4.523084 5.440791 24 C 2.542434 6.119963 6.595030 4.952282 5.915284 25 C 3.988952 7.106949 7.626749 6.409102 7.373558 26 C 4.704644 8.067815 8.974976 7.375071 8.331232 27 C 6.079900 9.117598 10.006062 8.709417 9.670478 28 C 6.765934 9.318020 9.871488 9.180107 10.144105 29 C 6.299675 8.510824 8.669967 8.433738 9.383835 30 C 4.983231 7.377105 7.464592 7.048544 7.997882 31 C 8.196398 10.561200 11.121751 10.607845 11.571289 32 H 7.362754 6.699839 5.456631 4.593909 3.651697 33 H 7.416843 7.255674 2.766285 4.939870 4.603669 34 H 3.017604 2.591061 4.493877 2.424701 2.777375 35 H 6.286209 2.659486 4.490159 6.026307 6.333439 36 H 3.733644 5.618646 2.991918 3.325698 4.055024 37 H 2.445579 6.607260 8.067082 5.293561 6.157149 38 H 4.431846 8.171471 9.332454 7.231093 8.160569 39 H 6.776289 9.928237 11.027522 9.501108 10.452586 40 H 7.123401 8.919019 8.794586 9.049321 9.978424 41 H 4.920987 6.883475 6.526429 6.601868 7.519382 42 H 5.270919 6.508662 2.254047 3.352108 3.524755 43 H 4.700494 6.960390 3.827790 2.595102 2.696925 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186428 1.354617 0.000000 9 N 8.171701 6.618414 6.148826 0.000000 10 N 15.652254 14.223062 13.669405 7.606328 0.000000 11 C 1.355073 1.320910 2.090693 7.804325 15.387898 12 C 1.323236 2.200145 1.340133 7.186630 14.582244 13 C 3.609590 2.432382 1.452916 4.917126 12.368247 14 C 4.477635 2.869759 2.437214 3.778217 11.369587 15 C 4.907808 3.725997 3.279944 3.579410 10.917132 16 C 5.521736 4.199326 4.190553 3.981532 11.030491 17 C 6.092439 5.139547 5.117044 4.770385 11.226690 18 C 6.353006 5.808234 5.486217 5.036407 11.071822 19 C 5.624276 5.333603 4.734011 4.995940 11.292611 20 C 4.742178 4.252231 3.527426 4.469841 11.361426 21 C 5.768704 4.327258 3.756128 2.409047 9.943194 22 C 7.076806 5.392237 5.045074 1.301680 8.865111 23 C 9.189019 7.257000 7.183275 2.307292 7.755067 24 C 9.291838 7.566209 7.256496 1.377053 6.853021 25 C 10.616861 8.979245 8.586139 2.459669 5.377238 26 C 11.798238 10.040844 9.746011 3.737758 4.819719 27 C 13.030244 11.342430 10.983208 4.877280 3.497742 28 C 13.199692 11.688987 11.193207 5.074679 2.582835 29 C 12.163886 10.800367 10.207458 4.229519 3.498254 30 C 10.838593 9.427026 8.867139 2.845889 4.820448 31 C 14.556642 13.094429 12.563544 6.476137 1.147951 32 H 2.151204 2.100232 3.131403 8.554209 16.134674 33 H 2.151207 3.228124 2.128581 7.333668 14.505139 34 H 5.846230 4.194944 4.457059 4.076511 11.129284 35 H 7.380591 6.887908 6.570358 5.490544 10.811668 36 H 6.016162 4.873370 4.029983 2.575483 9.722303 37 H 10.050850 8.035803 8.076385 3.350293 7.718482 38 H 11.845823 9.956995 9.790585 4.092275 5.621437 39 H 13.941748 12.180558 11.882548 5.839558 3.482489 40 H 12.476357 11.272959 10.585219 4.862044 3.483517 41 H 10.059838 8.801084 8.147030 2.479700 5.636786 42 H 3.934539 3.308155 2.069405 4.966090 12.157308 43 H 4.156197 2.791333 2.085138 5.149634 12.498308 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480936 2.536738 0.000000 14 C 4.054196 3.611871 1.517842 0.000000 15 C 4.643362 4.111534 2.696238 1.578216 0.000000 16 C 5.018564 5.023613 3.890443 2.589686 1.476054 17 C 5.721197 5.706726 4.983667 3.826542 2.448033 18 C 6.284781 5.839138 5.305606 4.376474 2.812210 19 C 5.786535 4.939164 4.521251 3.907127 2.443140 20 C 4.862941 3.893539 3.188284 2.690119 1.466979 21 C 5.469281 4.784276 2.599414 1.466874 1.586870 22 C 6.605581 6.170638 3.887959 2.619186 2.680164 23 C 8.504953 8.403784 6.089721 4.792431 4.887694 24 C 8.791117 8.374532 6.050604 4.834385 4.714010 25 C 10.188519 9.645185 7.335776 6.189421 5.939570 26 C 11.279431 10.864549 8.501306 7.333372 7.179633 27 C 12.568978 12.056888 9.711672 8.584603 8.345631 28 C 12.872057 12.163959 9.905513 8.851872 8.465267 29 C 11.937388 11.096038 8.932614 7.938650 7.451240 30 C 10.574320 9.792954 7.604008 6.569218 6.122209 31 C 14.266770 13.499901 11.267027 10.246576 9.819116 32 H 1.080246 3.137532 4.463030 4.870552 5.410033 33 H 3.151433 1.079547 2.875846 4.061063 4.422307 34 H 5.108136 5.452827 4.159717 2.758300 2.217394 35 H 7.335313 6.885736 6.353193 5.387921 3.813771 36 H 5.941248 4.879566 2.757296 2.175058 2.211890 37 H 9.279898 9.328371 7.031506 5.733223 5.865793 38 H 11.216614 10.979319 8.587428 7.388013 7.377949 39 H 13.423228 12.993572 10.617271 9.476260 9.294751 40 H 12.358338 11.374653 9.326225 8.418577 7.830888 41 H 9.895313 8.986235 6.908430 5.948207 5.394142 42 H 4.146864 2.666958 1.086031 2.177930 2.917065 43 H 3.903877 3.176484 1.092793 2.119447 3.567933 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445825 0.000000 19 C 2.785201 2.390216 1.354057 0.000000 20 C 2.439412 2.727568 2.345772 1.339308 0.000000 21 C 2.639384 3.742474 4.076475 3.661113 2.644163 22 C 3.099122 4.148893 4.668523 4.602320 3.857218 23 C 4.749331 5.609941 6.343001 6.641770 6.123189 24 C 4.812016 5.548887 5.977325 6.153114 5.720137 25 C 6.044917 6.596305 6.832797 7.030893 6.760200 26 C 7.159478 7.710552 8.056506 8.351850 8.087793 27 C 8.346364 8.785657 8.997227 9.293812 9.132157 28 C 8.576918 8.898413 8.883149 9.099030 9.044795 29 C 7.681492 7.962559 7.798752 7.910945 7.887298 30 C 6.374975 6.761467 6.697931 6.787500 6.657699 31 C 9.931927 10.176760 10.076079 10.295422 10.316209 32 H 5.543316 6.167456 6.857021 6.517972 5.703221 33 H 5.508933 6.107201 5.994235 4.913061 3.917063 34 H 1.082045 2.112303 3.396616 3.867169 3.430156 35 H 3.310467 2.180522 1.088827 2.160927 3.326608 36 H 3.477911 4.396125 4.395414 3.717163 2.708112 37 H 5.579863 6.385734 7.205750 7.610036 7.134643 38 H 7.260335 7.900871 8.426433 8.776666 8.432969 39 H 9.230310 9.679089 9.961555 10.309384 10.139954 40 H 8.140878 8.318498 7.968214 8.003688 8.076339 41 H 5.785497 6.132765 5.914823 5.878449 5.768356 42 H 4.309754 5.251663 5.279916 4.283618 2.976726 43 H 4.675589 5.871663 6.293838 5.559966 4.225036 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889193 2.423791 0.000000 24 C 3.612444 2.217103 1.367522 0.000000 25 C 4.864743 3.588828 2.539629 1.475935 0.000000 26 C 6.094388 4.721476 3.027902 2.508415 1.400691 27 C 7.280046 5.974092 4.409323 3.779576 2.421935 28 C 7.451436 6.309363 5.209252 4.270209 2.794403 29 C 6.492056 5.521622 4.950999 3.765445 2.422111 30 C 5.132359 4.136768 3.769046 2.486360 1.400124 31 C 8.829261 7.726975 6.620032 5.705078 4.229287 32 H 6.294433 7.318659 9.048187 9.453505 10.878889 33 H 5.001185 6.454557 8.791308 8.601288 9.777088 34 H 2.953239 3.063167 4.299237 4.664879 5.990171 35 H 4.927733 5.331666 6.760823 6.310929 6.978379 36 H 1.085128 2.130205 4.480405 3.913711 4.952443 37 H 4.931725 3.482763 1.080097 2.211514 2.943725 38 H 6.289598 4.841216 2.736413 2.738338 2.162900 39 H 8.220979 6.865475 5.070103 4.653119 3.404468 40 H 6.952645 6.157155 5.890464 4.632795 3.404773 41 H 4.483497 3.743947 4.036333 2.679316 2.147792 42 H 2.759207 4.154249 6.486060 6.218644 7.371816 43 H 3.084132 4.121137 6.097059 6.160395 7.451633 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788615 2.426193 1.399284 0.000000 30 C 2.413384 2.788297 2.407813 1.385972 0.000000 31 C 3.719575 2.453674 1.434884 2.453924 3.720036 32 H 11.912248 13.227448 13.598191 12.713168 11.340855 33 H 11.049948 12.173991 12.166540 11.029767 9.781930 34 H 6.960154 8.220023 8.624762 7.874196 6.549001 35 H 8.154806 8.975417 8.770320 7.696485 6.728058 36 H 6.256161 7.325835 7.326506 6.255671 4.967858 37 H 2.921629 4.252056 5.282853 5.304818 4.305495 38 H 1.084235 2.130890 3.384541 3.872692 3.402244 39 H 2.146553 1.083913 2.157729 3.408182 3.872195 40 H 3.872646 3.408344 2.157132 1.084037 2.147398 41 H 3.392899 3.871560 3.392105 2.144324 1.083296 42 H 8.614340 9.736212 9.781782 8.713349 7.445410 43 H 8.520974 9.748825 10.031072 9.147234 7.829438 31 32 33 34 35 31 C 0.000000 32 H 15.005378 0.000000 33 H 13.454709 4.167124 0.000000 34 H 10.011251 5.501433 6.078204 0.000000 35 H 9.873170 7.869206 6.988172 4.191467 0.000000 36 H 8.644184 6.864192 4.862206 3.962628 5.183273 37 H 6.622203 9.744981 9.769781 5.004020 7.563921 38 H 4.582533 11.780977 11.258132 6.901477 8.593285 39 H 2.675738 14.044748 13.147108 9.023498 9.926408 40 H 2.676286 13.175192 11.214580 8.457453 7.789059 41 H 4.595486 10.706337 8.908753 6.114994 5.976242 42 H 11.090047 5.195979 2.573560 4.785757 6.274959 43 H 11.395393 4.810177 3.531690 4.753139 7.328320 36 37 38 39 40 36 H 0.000000 37 H 5.552371 0.000000 38 H 6.594255 2.276955 0.000000 39 H 8.315440 4.704771 2.453449 0.000000 40 H 6.586085 6.322735 4.956695 4.303558 0.000000 41 H 4.189194 4.778112 4.296517 4.955461 2.475080 42 H 2.492154 7.491414 8.827467 10.691434 8.991807 43 H 3.229816 6.972863 8.524472 10.600579 9.603856 41 42 43 41 H 0.000000 42 H 6.651626 0.000000 43 H 7.229493 1.775673 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258106 0.0643680 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2603877292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2262349593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464425 A.U. after 11 cycles NFock= 11 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 0.000024470 -0.000001500 -0.000016690 2 9 -0.000003413 -0.000002665 -0.000001768 3 9 0.000000598 0.000000998 -0.000002172 4 8 0.000012184 -0.000004763 0.000001879 5 1 -0.000002049 0.000003510 0.000000816 6 7 -0.000000082 0.000001719 -0.000001124 7 7 -0.000009714 0.000009067 -0.000001514 8 7 0.000013695 -0.000008481 -0.000001047 9 7 -0.000006678 -0.000006187 -0.000002780 10 7 -0.008285798 0.011919403 0.026491169 11 6 0.000001089 0.000001827 -0.000000355 12 6 0.000003707 -0.000001149 0.000000831 13 6 0.000001894 -0.000001847 0.000014977 14 6 -0.000026987 0.000008349 -0.000037575 15 6 0.000000993 0.000021835 0.000021756 16 6 0.000005313 -0.000004820 -0.000007987 17 6 0.000004861 0.000000648 -0.000004528 18 6 -0.000004261 -0.000001250 -0.000004424 19 6 -0.000002370 0.000002743 -0.000000020 20 6 -0.000004315 -0.000004811 0.000001833 21 6 0.000012106 -0.000018696 0.000007984 22 6 -0.000005415 -0.000012042 -0.000023236 23 6 -0.000002099 0.000018703 0.000003855 24 6 -0.000002172 -0.000023900 -0.000006206 25 6 -0.000020646 0.000030487 0.000065786 26 6 0.000060593 -0.000001193 -0.000110577 27 6 0.000035041 0.000322377 0.000047006 28 6 0.000206263 -0.000292566 -0.000653976 29 6 -0.000126891 -0.000200851 0.000233751 30 6 0.000000497 -0.000085852 -0.000087581 31 6 0.008107034 -0.011667956 -0.025924400 32 1 0.000000475 0.000001701 -0.000000205 33 1 -0.000002281 0.000003257 0.000000045 34 1 -0.000001366 0.000000795 0.000009385 35 1 -0.000001343 -0.000001975 0.000004235 36 1 0.000013734 -0.000008986 -0.000002481 37 1 0.000000394 0.000003048 -0.000000544 38 1 0.000005635 -0.000010573 -0.000014890 39 1 -0.000002326 -0.000005192 0.000009708 40 1 -0.000001762 0.000008749 0.000004809 41 1 0.000004419 -0.000007059 -0.000010667 42 1 -0.000008867 0.000007455 -0.000005670 43 1 0.000005841 0.000007648 0.000002591 ------------------------------------------------------------------- Cartesian Forces: Max 0.026491169 RMS 0.003722203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208152 RMS 0.001967033 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329691 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56072 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74561 0.00000 0.00000 0.00000 0.00000 2.74562 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98240 -0.00000 0.00000 -0.00001 -0.00001 2.98239 R22 2.77199 0.00000 0.00000 0.00001 0.00001 2.77199 R23 2.78934 -0.00000 0.00000 -0.00000 -0.00000 2.78933 R24 2.77219 -0.00000 0.00000 -0.00000 -0.00000 2.77218 R25 2.99875 0.00000 0.00000 0.00001 0.00001 2.99876 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73221 -0.00000 0.00000 -0.00000 -0.00000 2.73221 R29 2.55880 0.00000 0.00000 0.00000 0.00000 2.55880 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53092 0.00000 0.00000 0.00001 0.00001 2.53093 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86638 A3 1.79428 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09510 0.00000 0.00000 0.00001 0.00001 2.09510 A7 2.27733 -0.00000 0.00000 -0.00000 -0.00000 2.27732 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89056 -0.00000 0.00000 -0.00001 -0.00001 1.89055 A17 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96298 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90535 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00348 0.00000 0.00000 0.00001 0.00001 2.00348 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11369 -0.00000 0.00000 -0.00000 -0.00000 2.11369 A25 2.11393 -0.00000 0.00000 -0.00001 -0.00001 2.11392 A26 2.02329 0.00000 0.00000 0.00000 0.00000 2.02329 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11422 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.19300 0.00001 0.00000 0.00001 0.00001 2.19301 A45 2.02672 -0.00001 0.00000 -0.00001 -0.00001 2.02671 A46 2.12883 0.00000 0.00000 0.00000 0.00000 2.12883 A47 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A48 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19523 0.00001 0.00000 0.00002 0.00002 2.19525 A51 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24928 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08798 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10751 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14161 0.00000 0.00000 0.00001 0.00001 3.14162 A77 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D1 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D2 3.13248 -0.00000 0.00000 -0.00000 -0.00000 3.13248 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12373 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D5 -0.84818 -0.00001 0.00000 -0.00001 -0.00001 -0.84819 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67875 D7 2.90065 0.00000 0.00000 0.00000 0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D11 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D12 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D13 3.11758 -0.00000 0.00000 -0.00000 -0.00000 3.11758 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D17 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D18 -3.11930 0.00000 0.00000 0.00000 0.00000 -3.11930 D19 0.02068 0.00000 0.00000 0.00000 0.00000 0.02068 D20 -0.84304 0.00001 0.00000 0.00001 0.00001 -0.84303 D21 -2.99754 0.00001 0.00000 0.00001 0.00001 -2.99753 D22 1.21273 0.00001 0.00000 0.00001 0.00001 1.21275 D23 2.26979 0.00000 0.00000 0.00000 0.00000 2.26980 D24 0.11529 0.00000 0.00000 0.00001 0.00001 0.11530 D25 -1.95762 0.00000 0.00000 0.00001 0.00001 -1.95761 D26 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D27 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17850 0.00000 0.00000 0.00000 0.00000 1.17851 D31 -1.30519 -0.00000 0.00000 -0.00001 -0.00001 -1.30520 D32 -2.61123 -0.00000 0.00000 -0.00001 -0.00001 -2.61123 D33 -2.99292 0.00000 0.00000 0.00000 0.00000 -2.99292 D34 0.80657 -0.00001 0.00000 -0.00001 -0.00001 0.80656 D35 -0.49947 -0.00000 0.00000 -0.00001 -0.00001 -0.49948 D36 -0.89583 0.00000 0.00000 0.00000 0.00000 -0.89583 D37 2.90366 -0.00001 0.00000 -0.00001 -0.00001 2.90365 D38 1.59762 -0.00000 0.00000 -0.00001 -0.00001 1.59761 D39 -0.03286 0.00000 0.00000 0.00000 0.00000 -0.03286 D40 -2.58431 0.00000 0.00000 0.00001 0.00001 -2.58431 D41 2.44115 0.00000 0.00000 0.00001 0.00001 2.44115 D42 -0.11031 0.00001 0.00000 0.00001 0.00001 -0.11029 D43 0.08241 -0.00001 0.00000 -0.00001 -0.00001 0.08240 D44 2.67922 -0.00000 0.00000 -0.00001 -0.00001 2.67921 D45 -2.39976 -0.00000 0.00000 -0.00000 -0.00000 -2.39976 D46 0.19704 0.00000 0.00000 0.00000 0.00000 0.19705 D47 -2.87308 0.00000 0.00000 0.00001 0.00001 -2.87308 D48 0.28442 0.00001 0.00000 0.00001 0.00001 0.28443 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90582 0.00000 0.00000 0.00000 0.00000 2.90582 D51 2.31260 0.00000 0.00000 0.00000 0.00000 2.31260 D52 -0.81309 0.00000 0.00000 0.00001 0.00001 -0.81308 D53 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01623 D54 3.06275 -0.00000 0.00000 -0.00000 -0.00000 3.06274 D55 -2.55533 0.00000 0.00000 0.00000 0.00000 -2.55533 D56 0.49118 0.00000 0.00000 0.00000 0.00000 0.49118 D57 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D58 -2.06709 -0.00000 0.00000 -0.00000 -0.00000 -2.06709 D59 -0.23745 -0.00001 0.00000 -0.00001 -0.00001 -0.23746 D60 -2.57414 -0.00000 0.00000 -0.00001 -0.00001 -2.57415 D61 2.28061 -0.00000 0.00000 -0.00001 -0.00001 2.28060 D62 -0.05609 -0.00000 0.00000 -0.00001 -0.00001 -0.05609 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20725 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02920 D66 2.91826 -0.00000 0.00000 -0.00001 -0.00001 2.91826 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45757 0.00000 0.00000 0.00000 0.00000 0.45758 D69 0.48150 0.00000 0.00000 0.00000 0.00000 0.48150 D70 -2.49342 0.00000 0.00000 0.00001 0.00001 -2.49342 D71 -0.24876 0.00000 0.00000 0.00000 0.00000 -0.24876 D72 2.71515 -0.00000 0.00000 -0.00000 -0.00000 2.71514 D73 2.79714 -0.00000 0.00000 -0.00000 -0.00000 2.79713 D74 -0.24653 -0.00000 0.00000 -0.00000 -0.00000 -0.24653 D75 -0.05543 0.00001 0.00000 0.00002 0.00002 -0.05541 D76 3.06964 0.00001 0.00000 0.00002 0.00002 3.06965 D77 1.28193 0.00001 0.00000 0.00002 0.00002 1.28195 D78 -1.87619 0.00001 0.00000 0.00002 0.00002 -1.87618 D79 -2.67310 0.00001 0.00000 0.00002 0.00002 -2.67308 D80 0.45197 0.00001 0.00000 0.00002 0.00002 0.45198 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D83 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12281 D84 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D85 -2.95973 0.00001 0.00000 0.00002 0.00002 -2.95971 D86 0.18249 0.00001 0.00000 0.00002 0.00002 0.18251 D87 0.19200 0.00001 0.00000 0.00002 0.00002 0.19202 D88 -2.94896 0.00001 0.00000 0.00002 0.00002 -2.94894 D89 -3.13225 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D97 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12526 -0.00000 0.00000 -0.00000 -0.00000 3.12526 D100 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D103 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D104 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D112 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044169 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.911249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723639 5.242664 7.312717 2 9 0 -1.079860 8.008612 3.876649 3 9 0 3.941320 9.709912 4.071980 4 8 0 3.115761 5.632647 4.851264 5 1 0 3.285154 5.417761 3.912292 6 7 0 5.204399 7.490637 0.929024 7 7 0 4.351750 6.050265 2.435628 8 7 0 4.957412 7.086546 3.063546 9 7 0 2.066493 7.505102 8.474264 10 7 0 -0.537319 9.415522 15.390616 11 6 0 4.523821 6.341621 1.158793 12 6 0 5.454783 7.932521 2.150909 13 6 0 4.961150 7.155771 4.514810 14 6 0 3.563071 6.916820 5.055296 15 6 0 2.448599 8.029691 4.954165 16 6 0 1.092625 7.556043 4.613988 17 6 0 0.153159 8.429788 4.203337 18 6 0 0.393065 9.848773 4.342400 19 6 0 1.682143 10.262885 4.326209 20 6 0 2.690643 9.393622 4.471332 21 6 0 3.117551 7.538823 6.306836 22 6 0 2.336404 6.872550 7.369072 23 6 0 1.064229 5.466690 8.879008 24 6 0 1.344814 6.720882 9.346321 25 6 0 0.942805 7.282045 10.650935 26 6 0 0.401263 6.472150 11.657173 27 6 0 0.017960 7.014243 12.873271 28 6 0 0.178496 8.385847 13.101785 29 6 0 0.724852 9.204816 12.107693 30 6 0 1.102566 8.651494 10.894281 31 6 0 -0.215120 8.952148 14.360708 32 1 0 4.145527 5.701989 0.374766 33 1 0 5.978749 8.838324 2.416242 34 1 0 0.857476 6.504411 4.711951 35 1 0 -0.448482 10.485916 4.609591 36 1 0 3.761678 8.312681 6.711493 37 1 0 0.506123 4.674609 9.356219 38 1 0 0.284662 5.405510 11.501393 39 1 0 -0.399168 6.379829 13.646840 40 1 0 0.849842 10.266635 12.286782 41 1 0 1.525894 9.279719 10.119898 42 1 0 5.360610 8.121727 4.809474 43 1 0 5.604464 6.365754 4.910052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226532 0.000000 3 F 5.947839 5.305169 0.000000 4 O 2.854617 4.919178 4.232366 0.000000 5 H 3.745914 5.076133 4.344953 0.978027 0.000000 6 N 7.610559 6.960510 4.049533 4.816482 4.108553 7 N 5.598677 5.950970 4.029779 2.745427 1.928270 8 N 5.649127 6.161168 2.988550 2.949820 2.510310 9 N 2.566197 5.593847 5.268422 4.211078 5.162723 10 N 9.368945 11.612286 12.176058 11.778501 12.741480 11 C 6.849781 6.447235 4.491253 4.014925 3.157463 12 C 6.913828 6.759106 3.023277 4.248807 3.759491 13 C 4.687189 6.134198 2.785640 2.416314 2.488507 14 C 3.358907 4.913046 2.985188 1.375070 1.905485 15 C 3.722345 3.689378 2.414458 2.490284 2.933854 16 C 3.610130 2.338413 3.612200 2.801577 3.141944 17 C 4.721484 1.343298 4.000767 4.125630 4.355044 18 C 5.639986 2.402628 3.561253 5.044575 5.308770 19 C 5.841538 3.593398 2.339721 4.875454 5.120175 20 C 5.122403 4.060615 1.350449 3.803946 4.058748 21 C 2.868298 4.872860 3.222857 2.398375 3.203253 22 C 1.742178 5.015826 4.636507 2.912750 3.868573 23 C 1.714140 6.006836 7.027809 4.523168 5.440879 24 C 2.542476 6.120017 6.595061 4.952378 5.915379 25 C 3.989045 7.107041 7.626813 6.409246 7.373700 26 C 4.704744 8.067899 8.974980 7.375206 8.331371 27 C 6.080099 9.117741 10.006104 8.709637 9.670701 28 C 6.766120 9.318203 9.871645 9.180345 10.144340 29 C 6.299843 8.511050 8.670264 8.434015 9.384110 30 C 4.983318 7.377224 7.464755 7.048720 7.998055 31 C 8.197148 10.561890 11.122415 10.608646 11.572087 32 H 7.362858 6.699877 5.456605 4.593937 3.651728 33 H 7.416885 7.255698 2.766270 4.939878 4.603679 34 H 3.017653 2.591065 4.493873 2.424713 2.777388 35 H 6.286230 2.659488 4.490164 6.026314 6.333440 36 H 3.733641 5.618655 2.991915 3.325695 4.055017 37 H 2.445594 6.607314 8.067096 5.293644 6.157241 38 H 4.431950 8.171584 9.332481 7.231246 8.160732 39 H 6.776472 9.928389 11.027567 9.501324 10.452809 40 H 7.123562 8.919235 8.794894 9.049595 9.978698 41 H 4.921096 6.883591 6.526612 6.602069 7.519580 42 H 5.270938 6.508656 2.254022 3.352106 3.524752 43 H 4.700524 6.960394 3.827768 2.595100 2.696926 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354617 0.000000 9 N 8.171738 6.618464 6.148859 0.000000 10 N 15.678333 14.249900 13.695724 7.633182 0.000000 11 C 1.355072 1.320911 2.090694 7.804375 15.414565 12 C 1.323236 2.200144 1.340133 7.186655 14.608026 13 C 3.609593 2.432388 1.452919 4.917148 12.394466 14 C 4.477649 2.869772 2.437224 3.778248 11.396295 15 C 4.907828 3.726008 3.279955 3.579426 10.943297 16 C 5.521768 4.199347 4.190570 3.981551 11.056677 17 C 6.092467 5.139561 5.117056 4.770399 11.251829 18 C 6.353021 5.808238 5.486221 5.036413 11.095783 19 C 5.624279 5.333598 4.734008 4.995943 11.316587 20 C 4.742179 4.252223 3.527421 4.469847 11.386439 21 C 5.768719 4.327274 3.756138 2.409067 9.969711 22 C 7.076838 5.392276 5.045099 1.301700 8.892141 23 C 9.189103 7.257100 7.183342 2.307266 7.781984 24 C 9.291922 7.566312 7.256572 1.377065 6.880190 25 C 10.616979 8.979391 8.586254 2.459741 5.404356 26 C 11.798331 10.040978 9.746097 3.737766 4.845923 27 C 13.030393 11.342636 10.983357 4.877366 3.522996 28 C 13.199894 11.689221 11.193412 5.074859 2.609860 29 C 12.164185 10.800668 10.207754 4.229756 3.523500 30 C 10.838771 9.427216 8.867317 2.846024 4.846647 31 C 14.557380 13.095219 12.564291 6.476876 1.174410 32 H 2.151203 2.100232 3.131404 8.554265 16.161532 33 H 2.151207 3.228122 2.128581 7.333679 14.530198 34 H 5.846274 4.194978 4.457084 4.076531 11.155892 35 H 7.380605 6.887913 6.570362 5.490542 10.834396 36 H 6.016157 4.873370 4.029976 2.575499 9.748066 37 H 10.050941 8.035910 8.076456 3.350267 7.744610 38 H 11.845950 9.957158 9.790696 4.092275 5.646407 39 H 13.941904 12.180768 11.882698 5.839629 3.503609 40 H 12.476658 11.273259 10.585518 4.862263 3.504624 41 H 10.060038 8.801298 8.147234 2.479844 5.661780 42 H 3.934535 3.308156 2.069404 4.966097 12.182776 43 H 4.156200 2.791344 2.085138 5.149656 12.524568 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480941 2.536738 0.000000 14 C 4.054212 3.611881 1.517843 0.000000 15 C 4.643380 4.111548 2.696235 1.578213 0.000000 16 C 5.018595 5.023636 3.890442 2.589684 1.476052 17 C 5.721222 5.706746 4.983665 3.826540 2.448033 18 C 6.284792 5.839148 5.305599 4.376472 2.812212 19 C 5.786534 4.939164 4.521240 3.907122 2.443141 20 C 4.862938 3.893539 3.188270 2.690110 1.466977 21 C 5.469300 4.784285 2.599412 1.466877 1.586873 22 C 6.605622 6.170660 3.887971 2.619204 2.680175 23 C 8.505057 8.403844 6.089763 4.792480 4.887724 24 C 8.791220 8.374597 6.050663 4.834455 4.714060 25 C 10.188662 9.645284 7.335876 6.189536 5.939662 26 C 11.279562 10.864613 8.501368 7.333454 7.179682 27 C 12.569177 12.057004 9.711799 8.584756 8.345741 28 C 12.872287 12.164144 9.905706 8.852083 8.465455 29 C 11.937692 11.096330 8.932899 7.938937 7.451523 30 C 10.574509 9.793124 7.604177 6.569393 6.122371 31 C 14.267550 13.500616 11.267761 10.247340 9.819846 32 H 1.080246 3.137531 4.463036 4.870568 5.410051 33 H 3.151432 1.079547 2.875844 4.061069 4.422318 34 H 5.108181 5.452858 4.159721 2.758299 2.217391 35 H 7.335325 6.885745 6.353186 5.387918 3.813772 36 H 5.941248 4.879555 2.757280 2.175054 2.211891 37 H 9.280012 9.328435 7.031548 5.733269 5.865822 38 H 11.216779 10.979411 8.587508 7.388111 7.378017 39 H 13.423435 12.993692 10.617395 9.476409 9.294860 40 H 12.358641 11.374951 9.326515 8.418864 7.831170 41 H 9.895524 8.986429 6.908629 5.948409 5.394326 42 H 4.146862 2.666952 1.086032 2.177929 2.917055 43 H 3.903885 3.176481 1.092793 2.119446 3.567928 16 17 18 19 20 16 C 0.000000 17 C 1.347094 0.000000 18 C 2.412417 1.445825 0.000000 19 C 2.785200 2.390216 1.354058 0.000000 20 C 2.439408 2.727567 2.345773 1.339310 0.000000 21 C 2.639386 3.742479 4.076481 3.661119 2.644164 22 C 3.099135 4.148907 4.668534 4.602330 3.857225 23 C 4.749379 5.609982 6.343021 6.641783 6.123204 24 C 4.812076 5.548936 5.977354 6.153137 5.720168 25 C 6.045019 6.596391 6.832856 7.030945 6.760266 26 C 7.159558 7.710615 8.056522 8.351847 8.087804 27 C 8.346509 8.785774 8.997279 9.293839 9.132211 28 C 8.577116 8.898593 8.883300 9.099174 9.044956 29 C 7.681753 7.962811 7.799009 7.911221 7.887586 30 C 6.375123 6.761602 6.698060 6.787640 6.657854 31 C 9.932666 10.177459 10.076722 10.296057 10.316885 32 H 5.543350 6.167482 6.857033 6.517970 5.703217 33 H 5.508950 6.107217 5.994243 4.913061 3.917063 34 H 1.082045 2.112304 3.396616 3.867169 3.430152 35 H 3.310466 2.180522 1.088827 2.160928 3.326610 36 H 3.477912 4.396131 4.395422 3.717168 2.708112 37 H 5.579910 6.385777 7.205771 7.610049 7.134657 38 H 7.260437 7.900960 8.426477 8.776691 8.433003 39 H 9.230457 9.679213 9.961617 10.309420 10.140012 40 H 8.141132 8.318742 7.968467 8.003966 8.076631 41 H 5.785657 6.132902 5.914948 5.878593 5.768528 42 H 4.309746 5.251652 5.279900 4.283599 2.976706 43 H 4.675589 5.871661 6.293832 5.559955 4.225022 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612492 2.217154 1.367519 0.000000 25 C 4.864838 3.588932 2.539682 1.475985 0.000000 26 C 6.094434 4.721536 3.027982 2.508424 1.400612 27 C 7.280160 5.974234 4.409506 3.779680 2.421949 28 C 7.451633 6.309567 5.209400 4.270353 2.794497 29 C 6.492341 5.521875 4.951078 3.765562 2.422126 30 C 5.132529 4.136919 3.769055 2.486388 1.400047 31 C 8.830008 7.727741 6.620739 5.705788 4.229947 32 H 6.294453 7.318705 9.048309 9.453620 10.879046 33 H 5.001187 6.454569 8.791346 8.601332 9.777162 34 H 2.953236 3.063176 4.299299 4.664949 5.990286 35 H 4.927737 5.331674 6.760832 6.310944 6.978418 36 H 1.085129 2.130210 4.480404 3.913742 4.952520 37 H 4.931735 3.482761 1.080095 2.211500 2.943757 38 H 6.289650 4.841273 2.736488 2.738331 2.162825 39 H 8.221085 6.865603 5.070264 4.653198 3.404458 40 H 6.952929 6.157399 5.890531 4.632890 3.404764 41 H 4.483697 3.744120 4.036352 2.679339 2.147718 42 H 2.759200 4.154251 6.486079 6.218679 7.371888 43 H 3.084126 4.121145 6.097102 6.160456 7.451737 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788393 2.425781 1.399083 0.000000 30 C 2.413166 2.788075 2.407810 1.386074 0.000000 31 C 3.720136 2.454031 1.435450 2.454274 3.720592 32 H 11.912404 13.227677 13.598435 12.713473 11.341048 33 H 11.049974 12.174060 12.166696 11.030049 9.782086 34 H 6.960265 8.220211 8.624972 7.874439 6.549141 35 H 8.154802 8.975439 8.770448 7.696719 6.728164 36 H 6.256172 7.325904 7.326689 6.255973 4.968036 37 H 2.921736 4.252276 5.282981 5.304830 4.305461 38 H 1.084244 2.131010 3.384514 3.872479 3.402053 39 H 2.146622 1.083921 2.157519 3.407777 3.871983 40 H 3.872434 3.407939 2.156919 1.084046 2.147466 41 H 3.392706 3.871345 3.392070 2.144437 1.083301 42 H 8.614361 9.736286 9.781947 8.713630 7.445567 43 H 8.521048 9.748970 10.031271 9.147509 7.829603 31 32 33 34 35 31 C 0.000000 32 H 15.006176 0.000000 33 H 13.455379 4.167124 0.000000 34 H 10.012012 5.501484 6.078228 0.000000 35 H 9.873763 7.869219 6.988178 4.191466 0.000000 36 H 8.644901 6.864194 4.862189 3.962626 5.183280 37 H 6.622873 9.745115 9.769822 5.004083 7.563930 38 H 4.583024 11.781171 11.258188 6.901610 8.593309 39 H 2.675875 14.044987 13.147180 9.023687 9.926443 40 H 2.676413 13.175495 11.214871 8.457687 7.789288 41 H 4.595966 10.706550 8.908931 6.115146 5.976333 42 H 11.090736 5.195978 2.573551 4.785753 6.274942 43 H 11.396134 4.810187 3.531682 4.753143 7.328313 36 37 38 39 40 36 H 0.000000 37 H 5.552367 0.000000 38 H 6.594272 2.277066 0.000000 39 H 8.315503 4.704971 2.453541 0.000000 40 H 6.586393 6.322744 4.956491 4.303143 0.000000 41 H 4.189405 4.778093 4.296357 4.955255 2.475164 42 H 2.492133 7.491432 8.827506 10.691505 8.992097 43 H 3.229795 6.972908 8.524560 10.600719 9.604137 41 42 43 41 H 0.000000 42 H 6.651812 0.000000 43 H 7.229690 1.775675 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257289 0.0643110 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3889964551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3548539181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2316 1643. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1162 683. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452156 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002698 -0.000007248 0.000028028 2 9 0.000003691 -0.000000399 0.000000341 3 9 -0.000004287 -0.000000896 -0.000001302 4 8 0.000007472 -0.000003243 0.000010251 5 1 -0.000001840 0.000000913 -0.000002877 6 7 0.000000419 0.000002146 0.000000950 7 7 -0.000011220 0.000007491 0.000000544 8 7 0.000011144 -0.000008164 0.000001067 9 7 -0.000007027 0.000012694 -0.000003844 10 7 0.009137047 -0.013147738 -0.029214005 11 6 0.000000434 0.000001120 0.000000215 12 6 0.000004523 0.000000409 -0.000000362 13 6 0.000005489 -0.000002242 0.000014011 14 6 -0.000027733 0.000007575 -0.000044748 15 6 0.000004831 0.000012125 0.000032105 16 6 -0.000000875 -0.000006372 -0.000007082 17 6 0.000000244 -0.000005293 -0.000007177 18 6 -0.000002267 0.000004489 -0.000003849 19 6 -0.000002141 -0.000008530 -0.000000602 20 6 -0.000000693 0.000011772 0.000000041 21 6 0.000010514 -0.000011049 0.000008824 22 6 -0.000009743 0.000026984 0.000021636 23 6 -0.000006125 -0.000018155 -0.000009644 24 6 0.000012104 0.000021668 0.000010668 25 6 0.000016603 -0.000033579 -0.000075291 26 6 -0.000039396 -0.000006263 0.000132259 27 6 -0.000047691 -0.000356791 -0.000055646 28 6 -0.000226507 0.000319131 0.000721957 29 6 0.000144595 0.000218145 -0.000255132 30 6 -0.000028830 0.000098135 0.000086130 31 6 -0.008943269 0.012863176 0.028589308 32 1 0.000000506 0.000001676 -0.000000040 33 1 -0.000002118 0.000003189 -0.000000144 34 1 -0.000002515 0.000000567 0.000006914 35 1 -0.000000561 -0.000002699 0.000004993 36 1 0.000012340 -0.000010523 0.000000481 37 1 -0.000000966 -0.000003646 -0.000001176 38 1 -0.000003263 0.000008955 0.000015959 39 1 0.000006701 0.000001673 -0.000009715 40 1 -0.000002213 -0.000011515 -0.000005393 41 1 -0.000002094 0.000005787 0.000013705 42 1 -0.000008325 0.000006635 -0.000005342 43 1 0.000005737 0.000007889 0.000002984 ------------------------------------------------------------------- Cartesian Forces: Max 0.029214005 RMS 0.004104822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313357 RMS 0.002169231 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329772 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 -0.00000 0.00000 -0.00000 -0.00000 2.98239 R22 2.77199 -0.00000 0.00000 -0.00000 -0.00000 2.77199 R23 2.78933 0.00000 0.00000 0.00001 0.00001 2.78934 R24 2.77218 0.00000 0.00000 0.00001 0.00001 2.77219 R25 2.99876 -0.00001 0.00000 -0.00001 -0.00001 2.99875 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73221 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55880 -0.00000 0.00000 -0.00000 -0.00000 2.55880 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53093 -0.00000 0.00000 -0.00001 -0.00001 2.53092 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86638 0.00000 0.00000 0.00000 0.00000 1.86639 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A7 2.27732 0.00000 0.00000 0.00000 0.00000 2.27733 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89055 0.00000 0.00000 0.00000 0.00000 1.89056 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96298 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00348 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11369 0.00000 0.00000 0.00001 0.00001 2.11369 A25 2.11392 -0.00000 0.00000 -0.00000 -0.00000 2.11392 A26 2.02329 -0.00000 0.00000 -0.00001 -0.00001 2.02328 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11422 0.00000 0.00000 0.00001 0.00001 2.11423 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A43 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A44 2.19301 -0.00001 0.00000 -0.00001 -0.00001 2.19300 A45 2.02671 0.00000 0.00000 0.00000 0.00000 2.02671 A46 2.12883 -0.00001 0.00000 -0.00001 -0.00001 2.12882 A47 1.92571 0.00000 0.00000 0.00001 0.00001 1.92571 A48 1.94697 0.00000 0.00000 0.00001 0.00001 1.94698 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19525 -0.00001 0.00000 -0.00002 -0.00002 2.19523 A51 2.09551 0.00000 0.00000 0.00001 0.00001 2.09551 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24928 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08798 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09526 A76 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A77 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.13248 -0.00000 0.00000 -0.00000 -0.00000 3.13248 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D5 -0.84819 -0.00001 0.00000 -0.00001 -0.00001 -0.84820 D6 1.67875 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90065 -0.00000 0.00000 -0.00000 -0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D11 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D12 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D13 3.11758 -0.00000 0.00000 -0.00000 -0.00000 3.11758 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D17 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D18 -3.11930 0.00000 0.00000 0.00000 0.00000 -3.11929 D19 0.02068 0.00000 0.00000 0.00000 0.00000 0.02068 D20 -0.84303 0.00001 0.00000 0.00001 0.00001 -0.84302 D21 -2.99753 0.00001 0.00000 0.00001 0.00001 -2.99752 D22 1.21275 0.00001 0.00000 0.00001 0.00001 1.21276 D23 2.26980 0.00000 0.00000 0.00001 0.00001 2.26980 D24 0.11530 0.00000 0.00000 0.00001 0.00001 0.11531 D25 -1.95761 0.00000 0.00000 0.00000 0.00000 -1.95760 D26 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D27 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D30 1.17851 0.00000 0.00000 0.00000 0.00000 1.17851 D31 -1.30520 -0.00001 0.00000 -0.00001 -0.00001 -1.30521 D32 -2.61123 -0.00001 0.00000 -0.00001 -0.00001 -2.61124 D33 -2.99292 0.00000 0.00000 0.00000 0.00000 -2.99292 D34 0.80656 -0.00001 0.00000 -0.00001 -0.00001 0.80655 D35 -0.49948 -0.00001 0.00000 -0.00001 -0.00001 -0.49948 D36 -0.89583 0.00000 0.00000 0.00000 0.00000 -0.89583 D37 2.90365 -0.00000 0.00000 -0.00001 -0.00001 2.90364 D38 1.59761 -0.00000 0.00000 -0.00001 -0.00001 1.59761 D39 -0.03286 -0.00001 0.00000 -0.00001 -0.00001 -0.03287 D40 -2.58431 -0.00000 0.00000 -0.00000 -0.00000 -2.58431 D41 2.44115 0.00000 0.00000 0.00000 0.00000 2.44116 D42 -0.11029 0.00001 0.00000 0.00001 0.00001 -0.11029 D43 0.08240 -0.00001 0.00000 -0.00001 -0.00001 0.08239 D44 2.67921 -0.00000 0.00000 -0.00001 -0.00001 2.67921 D45 -2.39976 0.00000 0.00000 0.00000 0.00000 -2.39976 D46 0.19705 0.00000 0.00000 0.00000 0.00000 0.19705 D47 -2.87308 0.00000 0.00000 0.00000 0.00000 -2.87307 D48 0.28443 0.00000 0.00000 0.00000 0.00000 0.28444 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90582 0.00000 0.00000 0.00000 0.00000 2.90583 D51 2.31260 0.00000 0.00000 0.00001 0.00001 2.31260 D52 -0.81308 0.00000 0.00000 0.00001 0.00001 -0.81307 D53 0.01623 -0.00000 0.00000 -0.00000 -0.00000 0.01623 D54 3.06274 -0.00000 0.00000 -0.00001 -0.00001 3.06274 D55 -2.55533 0.00000 0.00000 0.00000 0.00000 -2.55533 D56 0.49118 0.00000 0.00000 0.00000 0.00000 0.49118 D57 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D58 -2.06709 -0.00000 0.00000 -0.00000 -0.00000 -2.06709 D59 -0.23746 0.00000 0.00000 0.00000 0.00000 -0.23746 D60 -2.57415 -0.00000 0.00000 -0.00001 -0.00001 -2.57416 D61 2.28060 0.00000 0.00000 0.00000 0.00000 2.28060 D62 -0.05609 -0.00000 0.00000 -0.00000 -0.00000 -0.05610 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20725 -0.00000 0.00000 -0.00000 -0.00000 -0.20726 D65 -0.02920 -0.00000 0.00000 -0.00000 -0.00000 -0.02920 D66 2.91826 -0.00000 0.00000 -0.00000 -0.00000 2.91825 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45758 0.00000 0.00000 0.00000 0.00000 0.45758 D69 0.48150 0.00000 0.00000 0.00000 0.00000 0.48151 D70 -2.49342 0.00000 0.00000 0.00001 0.00001 -2.49341 D71 -0.24876 -0.00000 0.00000 -0.00000 -0.00000 -0.24876 D72 2.71514 -0.00000 0.00000 -0.00000 -0.00000 2.71514 D73 2.79713 -0.00000 0.00000 -0.00000 -0.00000 2.79713 D74 -0.24653 -0.00000 0.00000 -0.00000 -0.00000 -0.24653 D75 -0.05541 0.00001 0.00000 0.00002 0.00002 -0.05539 D76 3.06965 0.00001 0.00000 0.00002 0.00002 3.06967 D77 1.28195 0.00001 0.00000 0.00001 0.00001 1.28196 D78 -1.87618 0.00001 0.00000 0.00001 0.00001 -1.87616 D79 -2.67308 0.00001 0.00000 0.00002 0.00002 -2.67306 D80 0.45198 0.00001 0.00000 0.00002 0.00002 0.45200 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D83 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12281 D84 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D85 -2.95971 0.00001 0.00000 0.00001 0.00001 -2.95970 D86 0.18251 0.00001 0.00000 0.00001 0.00001 0.18252 D87 0.19202 0.00001 0.00000 0.00001 0.00001 0.19204 D88 -2.94894 0.00001 0.00000 0.00001 0.00001 -2.94892 D89 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13225 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D92 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D97 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12526 -0.00000 0.00000 -0.00000 -0.00000 3.12526 D100 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D103 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D104 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D112 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044214 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.229896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723486 5.242978 7.313461 2 9 0 -1.080047 8.008730 3.877294 3 9 0 3.941138 9.710015 4.072437 4 8 0 3.115550 5.632801 4.852023 5 1 0 3.284924 5.417843 3.913063 6 7 0 5.204152 7.490461 0.929627 7 7 0 4.351494 6.050225 2.436357 8 7 0 4.957196 7.086539 3.064183 9 7 0 2.066332 7.505497 8.474865 10 7 0 -0.530068 9.405603 15.367219 11 6 0 4.523548 6.341478 1.159496 12 6 0 5.454571 7.932432 2.151472 13 6 0 4.960960 7.155873 4.515439 14 6 0 3.562882 6.916985 5.055954 15 6 0 2.448423 8.029862 4.954765 16 6 0 1.092439 7.556197 4.614637 17 6 0 0.152975 8.429920 4.203936 18 6 0 0.392892 9.848913 4.342899 19 6 0 1.681971 10.263014 4.326663 20 6 0 2.690469 9.393761 4.471831 21 6 0 3.117387 7.539080 6.307455 22 6 0 2.336243 6.872884 7.369732 23 6 0 1.064074 5.467073 8.879714 24 6 0 1.344662 6.721303 9.346936 25 6 0 0.942655 7.282522 10.651469 26 6 0 0.401102 6.472581 11.657774 27 6 0 0.017791 7.014628 12.873771 28 6 0 0.178356 8.386451 13.102158 29 6 0 0.724773 9.205526 12.107904 30 6 0 1.102436 8.652075 10.894652 31 6 0 -0.215115 8.952610 14.360544 32 1 0 4.145221 5.701797 0.375526 33 1 0 5.978563 8.838243 2.416725 34 1 0 0.857282 6.504574 4.712678 35 1 0 -0.448647 10.486079 4.610061 36 1 0 3.761530 8.312955 6.712055 37 1 0 0.505970 4.675016 9.356970 38 1 0 0.284534 5.405940 11.502032 39 1 0 -0.399322 6.380254 13.647368 40 1 0 0.849753 10.267354 12.286897 41 1 0 1.525759 9.280208 10.120199 42 1 0 5.360439 8.121844 4.810026 43 1 0 5.604265 6.365875 4.910733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226512 0.000000 3 F 5.947826 5.305163 0.000000 4 O 2.854555 4.919164 4.232378 0.000000 5 H 3.745847 5.076116 4.344969 0.978029 0.000000 6 N 7.610490 6.960497 4.049553 4.816466 4.108536 7 N 5.598591 5.950940 4.029790 2.745404 1.928248 8 N 5.649067 6.161161 2.988575 2.949811 2.510306 9 N 2.566203 5.593801 5.268413 4.211038 5.162684 10 N 9.341786 11.587584 12.151397 11.751337 12.714326 11 C 6.849696 6.447204 4.491265 4.014902 3.157439 12 C 6.913775 6.759106 3.023307 4.248799 3.759485 13 C 4.687145 6.134196 2.785665 2.416314 2.488514 14 C 3.358870 4.913038 2.985197 1.375071 1.905489 15 C 3.722325 3.689376 2.414459 2.490284 2.933858 16 C 3.610105 2.338409 3.612201 2.801568 3.141935 17 C 4.721467 1.343295 4.000764 4.125620 4.355033 18 C 5.639978 2.402626 3.561249 5.044569 5.308765 19 C 5.841527 3.593393 2.339717 4.875451 5.120176 20 C 5.122393 4.060613 1.350447 3.803953 4.058759 21 C 2.868290 4.872854 3.222861 2.398371 3.203253 22 C 1.742191 5.015806 4.636503 2.912728 3.868553 23 C 1.714115 6.006786 7.027799 4.523087 5.440792 24 C 2.542434 6.119939 6.595031 4.952284 5.915285 25 C 3.988951 7.106908 7.626748 6.409105 7.373559 26 C 4.704644 8.067801 8.974975 7.375073 8.331233 27 C 6.079900 9.117570 10.006061 8.709420 9.670479 28 C 6.765933 9.317959 9.871485 9.180110 10.144105 29 C 6.299674 8.510736 8.669962 8.433741 9.383834 30 C 4.983230 7.377021 7.464589 7.048547 7.997881 31 C 8.196397 10.561134 11.121747 10.607848 11.571289 32 H 7.362762 6.699833 5.456611 4.593910 3.651700 33 H 7.416847 7.255710 2.766309 4.939876 4.603678 34 H 3.017616 2.591061 4.493877 2.424702 2.777376 35 H 6.286226 2.659487 4.490159 6.026305 6.333433 36 H 3.733640 5.618655 2.991926 3.325693 4.055019 37 H 2.445579 6.607265 8.067087 5.293563 6.157151 38 H 4.431846 8.171488 9.332454 7.231095 8.160571 39 H 6.776289 9.928226 11.027521 9.501111 10.452588 40 H 7.123400 8.918909 8.794581 9.049324 9.978422 41 H 4.920986 6.883367 6.526425 6.601871 7.519379 42 H 5.270909 6.508659 2.254049 3.352107 3.524759 43 H 4.700473 6.960388 3.827793 2.595101 2.696934 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186428 1.354617 0.000000 9 N 8.171705 6.618411 6.148830 0.000000 10 N 15.652256 14.223059 13.669412 7.606328 0.000000 11 C 1.355073 1.320910 2.090693 7.804324 15.387894 12 C 1.323236 2.200145 1.340133 7.186636 14.582253 13 C 3.609590 2.432384 1.452917 4.917129 12.368257 14 C 4.477636 2.869751 2.437215 3.778222 11.369593 15 C 4.907823 3.725992 3.279955 3.579394 10.917109 16 C 5.521757 4.199321 4.190565 3.981508 11.030451 17 C 6.092460 5.139537 5.117055 4.770359 11.226638 18 C 6.353027 5.808224 5.486228 5.036382 11.071766 19 C 5.624293 5.333591 4.734021 4.995919 11.292570 20 C 4.742190 4.252222 3.527436 4.469828 11.361403 21 C 5.768708 4.327252 3.756130 2.409048 9.943196 22 C 7.076812 5.392235 5.045077 1.301680 8.865111 23 C 9.189027 7.257000 7.183277 2.307292 7.755065 24 C 9.291844 7.566207 7.256500 1.377054 6.853021 25 C 10.616865 8.979243 8.586144 2.459669 5.377238 26 C 11.798242 10.040842 9.746012 3.737756 4.819718 27 C 13.030247 11.342428 10.983211 4.877278 3.497741 28 C 13.199694 11.688984 11.193214 5.074679 2.582835 29 C 12.163888 10.800364 10.207469 4.229521 3.498255 30 C 10.838596 9.427023 8.867149 2.845893 4.820449 31 C 14.556644 13.094426 12.563551 6.476137 1.147951 32 H 2.151204 2.100232 3.131403 8.554204 16.134663 33 H 2.151207 3.228124 2.128581 7.333677 14.505153 34 H 5.846257 4.194948 4.457075 4.076482 11.129239 35 H 7.380614 6.887898 6.570370 5.490510 10.811591 36 H 6.016156 4.873356 4.029974 2.575496 9.722322 37 H 10.050859 8.035804 8.076388 3.350293 7.718479 38 H 11.845827 9.956994 9.790581 4.092271 5.621436 39 H 13.941751 12.180556 11.882548 5.839556 3.482487 40 H 12.476358 11.272955 10.585232 4.862047 3.483519 41 H 10.059840 8.801080 8.147043 2.479706 5.636787 42 H 3.934535 3.308153 2.069403 4.966092 12.157320 43 H 4.156199 2.791345 2.085138 5.149636 12.498323 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480937 2.536738 0.000000 14 C 4.054192 3.611875 1.517843 0.000000 15 C 4.643366 4.111553 2.696239 1.578212 0.000000 16 C 5.018570 5.023637 3.890444 2.589680 1.476055 17 C 5.721198 5.706752 4.983668 3.826535 2.448034 18 C 6.284781 5.839165 5.305608 4.376470 2.812212 19 C 5.786532 4.939188 4.521253 3.907122 2.443139 20 C 4.862938 3.893560 3.188287 2.690116 1.466980 21 C 5.469280 4.784282 2.599409 1.466875 1.586869 22 C 6.605583 6.170644 3.887957 2.619190 2.680159 23 C 8.504958 8.403790 6.089717 4.792433 4.887692 24 C 8.791118 8.374538 6.050605 4.834388 4.713999 25 C 10.188518 9.645192 7.335780 6.189426 5.939554 26 C 11.279432 10.864552 8.501302 7.333374 7.179623 27 C 12.568978 12.056892 9.711672 8.584606 8.345618 28 C 12.872054 12.163967 9.905521 8.851877 8.465245 29 C 11.937382 11.096049 8.932630 7.938657 7.451212 30 C 10.574315 9.792965 7.604024 6.569226 6.122181 31 C 14.266766 13.499909 11.267036 10.246581 9.819093 32 H 1.080246 3.137532 4.463031 4.870545 5.410031 33 H 3.151432 1.079547 2.875845 4.061069 4.422331 34 H 5.108151 5.452854 4.159719 2.758295 2.217395 35 H 7.335314 6.885765 6.353194 5.387914 3.813769 36 H 5.941237 4.879560 2.757280 2.175055 2.211890 37 H 9.279904 9.328377 7.031501 5.733225 5.865794 38 H 11.216618 10.979317 8.587415 7.388013 7.377946 39 H 13.423230 12.993574 10.617266 9.476262 9.294741 40 H 12.358330 11.374667 9.326247 8.418585 7.830855 41 H 9.895305 8.986249 6.908454 5.948216 5.394107 42 H 4.146861 2.666955 1.086031 2.177930 2.917061 43 H 3.903886 3.176481 1.092793 2.119447 3.567931 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412416 1.445826 0.000000 19 C 2.785199 2.390214 1.354056 0.000000 20 C 2.439412 2.727569 2.345772 1.339307 0.000000 21 C 2.639383 3.742476 4.076479 3.661116 2.644167 22 C 3.099115 4.148890 4.668520 4.602317 3.857217 23 C 4.749329 5.609943 6.343003 6.641770 6.123191 24 C 4.811997 5.548868 5.977306 6.153099 5.720129 25 C 6.044888 6.596272 6.832763 7.030867 6.760185 26 C 7.159466 7.710541 8.056493 8.351838 8.087785 27 C 8.346344 8.785634 8.997202 9.293791 9.132145 28 C 8.576881 8.898364 8.883098 9.098992 9.044773 29 C 7.681440 7.962489 7.798679 7.910892 7.887268 30 C 6.374923 6.761399 6.697861 6.787449 6.657670 31 C 9.931887 10.176708 10.076023 10.295381 10.316185 32 H 5.543315 6.167447 6.857011 6.517958 5.703211 33 H 5.508962 6.107235 5.994274 4.913098 3.917094 34 H 1.082045 2.112302 3.396615 3.867168 3.430157 35 H 3.310464 2.180523 1.088827 2.160927 3.326607 36 H 3.477915 4.396135 4.395428 3.717175 2.708120 37 H 5.579864 6.385740 7.205755 7.610038 7.134646 38 H 7.260339 7.900884 8.426442 8.776668 8.432968 39 H 9.230300 9.679079 9.961543 10.309372 10.139946 40 H 8.140814 8.318409 7.968119 8.003620 8.076302 41 H 5.785430 6.132675 5.914728 5.878381 5.768319 42 H 4.309751 5.251660 5.279914 4.283617 2.976724 43 H 4.675587 5.871661 6.293838 5.559965 4.225036 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612444 2.217103 1.367522 0.000000 25 C 4.864744 3.588828 2.539629 1.475935 0.000000 26 C 6.094386 4.721474 3.027903 2.508414 1.400691 27 C 7.280044 5.974090 4.409323 3.779576 2.421934 28 C 7.451438 6.309363 5.209251 4.270208 2.794403 29 C 6.492061 5.521624 4.950997 3.765445 2.422111 30 C 5.132364 4.136770 3.769044 2.486360 1.400124 31 C 8.829263 7.726975 6.620030 5.705077 4.229287 32 H 6.294429 7.318659 9.048192 9.453503 10.878884 33 H 5.001193 6.454565 8.791314 8.601296 9.777098 34 H 2.953234 3.063154 4.299228 4.664853 5.990136 35 H 4.927733 5.331658 6.760820 6.310902 6.978332 36 H 1.085128 2.130208 4.480408 3.913720 4.952457 37 H 4.931724 3.482763 1.080097 2.211514 2.943723 38 H 6.289592 4.841212 2.736416 2.738337 2.162900 39 H 8.220976 6.865473 5.070104 4.653119 3.404468 40 H 6.952652 6.157158 5.890461 4.632795 3.404773 41 H 4.483506 3.743950 4.036330 2.679315 2.147792 42 H 2.759201 4.154246 6.486056 6.218644 7.371821 43 H 3.084121 4.121129 6.097047 6.160393 7.451637 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788615 2.426193 1.399284 0.000000 30 C 2.413384 2.788297 2.407813 1.385972 0.000000 31 C 3.719575 2.453674 1.434884 2.453924 3.720036 32 H 11.912248 13.227446 13.598181 12.713154 11.340842 33 H 11.049951 12.173996 12.166552 11.029785 9.781948 34 H 6.960135 8.219996 8.624718 7.874139 6.548944 35 H 8.154784 8.975380 8.770250 7.696387 6.727965 36 H 6.256164 7.325843 7.326523 6.255698 4.967887 37 H 2.921632 4.252057 5.282850 5.304812 4.305490 38 H 1.084235 2.130891 3.384541 3.872692 3.402244 39 H 2.146553 1.083913 2.157729 3.408182 3.872195 40 H 3.872646 3.408344 2.157132 1.084037 2.147398 41 H 3.392899 3.871561 3.392105 2.144324 1.083296 42 H 8.614334 9.736211 9.781792 8.713369 7.445429 43 H 8.520966 9.748823 10.031084 9.147258 7.829461 31 32 33 34 35 31 C 0.000000 32 H 15.005368 0.000000 33 H 13.454722 4.167124 0.000000 34 H 10.011206 5.501444 6.078234 0.000000 35 H 9.873094 7.869197 6.988212 4.191463 0.000000 36 H 8.644203 6.864180 4.862203 3.962626 5.183284 37 H 6.622199 9.744987 9.769787 5.004014 7.563921 38 H 4.582533 11.780983 11.258128 6.901475 8.593290 39 H 2.675737 14.044749 13.147109 9.023480 9.926387 40 H 2.676286 13.175173 11.214604 8.457385 7.788935 41 H 4.595486 10.706319 8.908777 6.114923 5.976121 42 H 11.090058 5.195976 2.573556 4.785756 6.274956 43 H 11.395408 4.810188 3.531681 4.753137 7.328317 36 37 38 39 40 36 H 0.000000 37 H 5.552373 0.000000 38 H 6.594248 2.276966 0.000000 39 H 8.315443 4.704775 2.453450 0.000000 40 H 6.586120 6.322729 4.956695 4.303558 0.000000 41 H 4.189236 4.778105 4.296516 4.955461 2.475080 42 H 2.492138 7.491409 8.827451 10.691427 8.991836 43 H 3.229792 6.972851 8.524449 10.600569 9.603891 41 42 43 41 H 0.000000 42 H 6.651655 0.000000 43 H 7.229529 1.775674 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258112 0.0643681 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2607200927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2265673090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 925 553. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464426 A.U. after 11 cycles NFock= 11 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 0.000024501 -0.000001507 -0.000016665 2 9 -0.000003396 -0.000002678 -0.000001840 3 9 0.000000610 0.000001059 -0.000002114 4 8 0.000011673 -0.000004396 0.000001084 5 1 -0.000002037 0.000003490 0.000000813 6 7 -0.000000212 0.000001793 -0.000001117 7 7 -0.000009169 0.000008742 -0.000001514 8 7 0.000012938 -0.000008034 -0.000001020 9 7 -0.000006474 -0.000006263 -0.000002691 10 7 -0.008286064 0.011919499 0.026491038 11 6 0.000000922 0.000001932 -0.000000361 12 6 0.000003827 -0.000001213 0.000000823 13 6 0.000001565 -0.000001642 0.000014002 14 6 -0.000025536 0.000007313 -0.000035169 15 6 0.000000521 0.000021585 0.000021148 16 6 0.000005176 -0.000004497 -0.000007626 17 6 0.000004702 0.000000711 -0.000004226 18 6 -0.000004189 -0.000001347 -0.000004091 19 6 -0.000002344 0.000002816 -0.000000157 20 6 -0.000004045 -0.000005056 0.000001562 21 6 0.000012057 -0.000018101 0.000007035 22 6 -0.000005236 -0.000012314 -0.000023204 23 6 -0.000002148 0.000018728 0.000003831 24 6 -0.000002338 -0.000023844 -0.000006275 25 6 -0.000020560 0.000030468 0.000065821 26 6 0.000060173 -0.000001119 -0.000110744 27 6 0.000035372 0.000322325 0.000047128 28 6 0.000206126 -0.000292527 -0.000654037 29 6 -0.000127133 -0.000200796 0.000233659 30 6 0.000000962 -0.000085942 -0.000087398 31 6 0.008107399 -0.011668099 -0.025924217 32 1 0.000000551 0.000001652 -0.000000201 33 1 -0.000002099 0.000003149 0.000000049 34 1 -0.000001290 0.000000752 0.000009147 35 1 -0.000001370 -0.000001933 0.000004048 36 1 0.000013145 -0.000008681 -0.000002128 37 1 0.000000423 0.000003033 -0.000000535 38 1 0.000005719 -0.000010587 -0.000014855 39 1 -0.000002406 -0.000005181 0.000009674 40 1 -0.000001745 0.000008746 0.000004815 41 1 0.000004285 -0.000007033 -0.000010719 42 1 -0.000008685 0.000007314 -0.000005474 43 1 0.000005828 0.000007680 0.000002703 ------------------------------------------------------------------- Cartesian Forces: Max 0.026491038 RMS 0.003722202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208148 RMS 0.001967033 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329690 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53847 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60227 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98239 -0.00000 0.00000 -0.00001 -0.00001 2.98238 R22 2.77199 0.00000 0.00000 0.00001 0.00001 2.77200 R23 2.78934 -0.00000 0.00000 -0.00000 -0.00000 2.78934 R24 2.77219 -0.00000 0.00000 -0.00000 -0.00000 2.77219 R25 2.99875 0.00000 0.00000 0.00001 0.00001 2.99875 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73222 -0.00000 0.00000 -0.00000 -0.00000 2.73221 R29 2.55880 0.00000 0.00000 0.00000 0.00000 2.55880 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53092 0.00000 0.00000 0.00001 0.00001 2.53093 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86638 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09510 0.00000 0.00000 0.00001 0.00001 2.09510 A7 2.27733 -0.00000 0.00000 -0.00000 -0.00000 2.27732 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A17 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96298 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00348 0.00000 0.00000 0.00001 0.00001 2.00349 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11369 -0.00000 0.00000 -0.00000 -0.00000 2.11369 A25 2.11392 -0.00000 0.00000 -0.00001 -0.00001 2.11391 A26 2.02328 0.00000 0.00000 0.00000 0.00000 2.02328 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95419 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.19300 0.00001 0.00000 0.00001 0.00001 2.19301 A45 2.02671 -0.00001 0.00000 -0.00001 -0.00001 2.02670 A46 2.12882 0.00000 0.00000 0.00000 0.00000 2.12883 A47 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A48 1.94698 -0.00000 0.00000 -0.00000 -0.00000 1.94698 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19523 0.00001 0.00000 0.00002 0.00002 2.19525 A51 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10275 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09526 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14161 0.00000 0.00000 0.00001 0.00001 3.14162 A77 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.13248 -0.00000 0.00000 -0.00000 -0.00000 3.13248 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D5 -0.84820 -0.00001 0.00000 -0.00001 -0.00001 -0.84821 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67874 D7 2.90065 0.00000 0.00000 0.00000 0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D10 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D11 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D12 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11758 -0.00000 0.00000 -0.00000 -0.00000 3.11758 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D15 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D16 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D17 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D18 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11929 D19 0.02068 0.00000 0.00000 0.00000 0.00000 0.02068 D20 -0.84302 0.00001 0.00000 0.00001 0.00001 -0.84301 D21 -2.99752 0.00001 0.00000 0.00001 0.00001 -2.99750 D22 1.21276 0.00001 0.00000 0.00001 0.00001 1.21277 D23 2.26980 0.00000 0.00000 0.00000 0.00000 2.26981 D24 0.11531 0.00000 0.00000 0.00001 0.00001 0.11531 D25 -1.95760 0.00000 0.00000 0.00001 0.00001 -1.95760 D26 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D27 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17851 0.00000 0.00000 0.00000 0.00000 1.17851 D31 -1.30521 -0.00000 0.00000 -0.00001 -0.00001 -1.30522 D32 -2.61124 -0.00000 0.00000 -0.00001 -0.00001 -2.61125 D33 -2.99292 0.00000 0.00000 0.00000 0.00000 -2.99292 D34 0.80655 -0.00001 0.00000 -0.00001 -0.00001 0.80654 D35 -0.49948 -0.00000 0.00000 -0.00001 -0.00001 -0.49949 D36 -0.89583 0.00000 0.00000 0.00000 0.00000 -0.89583 D37 2.90364 -0.00000 0.00000 -0.00001 -0.00001 2.90363 D38 1.59761 -0.00000 0.00000 -0.00001 -0.00001 1.59760 D39 -0.03287 0.00000 0.00000 0.00000 0.00000 -0.03287 D40 -2.58431 0.00000 0.00000 0.00001 0.00001 -2.58430 D41 2.44116 0.00000 0.00000 0.00001 0.00001 2.44116 D42 -0.11029 0.00001 0.00000 0.00001 0.00001 -0.11027 D43 0.08239 -0.00001 0.00000 -0.00001 -0.00001 0.08238 D44 2.67921 -0.00000 0.00000 -0.00001 -0.00001 2.67920 D45 -2.39976 -0.00000 0.00000 -0.00000 -0.00000 -2.39976 D46 0.19705 0.00000 0.00000 0.00000 0.00000 0.19705 D47 -2.87307 0.00000 0.00000 0.00001 0.00001 -2.87307 D48 0.28444 0.00001 0.00000 0.00001 0.00001 0.28445 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90583 0.00000 0.00000 0.00000 0.00000 2.90583 D51 2.31260 0.00000 0.00000 0.00000 0.00000 2.31261 D52 -0.81307 0.00000 0.00000 0.00001 0.00001 -0.81306 D53 0.01623 -0.00000 0.00000 -0.00000 -0.00000 0.01623 D54 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D55 -2.55533 0.00000 0.00000 0.00000 0.00000 -2.55532 D56 0.49118 0.00000 0.00000 0.00000 0.00000 0.49118 D57 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D58 -2.06709 -0.00000 0.00000 -0.00000 -0.00000 -2.06709 D59 -0.23746 -0.00001 0.00000 -0.00001 -0.00001 -0.23746 D60 -2.57416 -0.00000 0.00000 -0.00001 -0.00001 -2.57416 D61 2.28060 -0.00000 0.00000 -0.00001 -0.00001 2.28060 D62 -0.05610 -0.00000 0.00000 -0.00000 -0.00000 -0.05610 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20726 -0.00000 0.00000 -0.00000 -0.00000 -0.20726 D65 -0.02920 -0.00000 0.00000 -0.00000 -0.00000 -0.02920 D66 2.91825 -0.00000 0.00000 -0.00001 -0.00001 2.91825 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45758 0.00000 0.00000 0.00000 0.00000 0.45758 D69 0.48151 0.00000 0.00000 0.00000 0.00000 0.48151 D70 -2.49341 0.00000 0.00000 0.00001 0.00001 -2.49340 D71 -0.24876 0.00000 0.00000 0.00000 0.00000 -0.24876 D72 2.71514 -0.00000 0.00000 -0.00000 -0.00000 2.71513 D73 2.79713 -0.00000 0.00000 -0.00000 -0.00000 2.79712 D74 -0.24653 -0.00000 0.00000 -0.00000 -0.00000 -0.24654 D75 -0.05539 0.00001 0.00000 0.00002 0.00002 -0.05537 D76 3.06967 0.00001 0.00000 0.00002 0.00002 3.06969 D77 1.28196 0.00001 0.00000 0.00002 0.00002 1.28198 D78 -1.87616 0.00001 0.00000 0.00002 0.00002 -1.87615 D79 -2.67306 0.00001 0.00000 0.00002 0.00002 -2.67304 D80 0.45200 0.00001 0.00000 0.00002 0.00002 0.45202 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D83 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12281 D84 0.00904 0.00000 0.00000 0.00000 0.00000 0.00905 D85 -2.95970 0.00001 0.00000 0.00002 0.00002 -2.95968 D86 0.18252 0.00001 0.00000 0.00002 0.00002 0.18254 D87 0.19204 0.00001 0.00000 0.00002 0.00002 0.19206 D88 -2.94892 0.00001 0.00000 0.00002 0.00002 -2.94890 D89 -3.13225 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00871 0.00000 0.00000 0.00000 0.00000 0.00871 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D97 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12526 -0.00000 0.00000 -0.00000 -0.00000 3.12526 D100 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D103 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D104 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044168 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.911023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723672 5.242647 7.312729 2 9 0 -1.079859 8.008644 3.876690 3 9 0 3.941333 9.709904 4.071979 4 8 0 3.115750 5.632641 4.851252 5 1 0 3.285128 5.417762 3.912277 6 7 0 5.204401 7.490638 0.929016 7 7 0 4.351717 6.050276 2.435610 8 7 0 4.957411 7.086535 3.063535 9 7 0 2.066500 7.505097 8.474261 10 7 0 -0.537359 9.415534 15.390592 11 6 0 4.523794 6.341637 1.158776 12 6 0 5.454799 7.932505 2.150903 13 6 0 4.961150 7.155754 4.514800 14 6 0 3.563069 6.916813 5.055285 15 6 0 2.448609 8.029693 4.954180 16 6 0 1.092628 7.556056 4.614011 17 6 0 0.153166 8.429809 4.203368 18 6 0 0.393082 9.848792 4.342437 19 6 0 1.682163 10.262893 4.326239 20 6 0 2.690659 9.393624 4.471348 21 6 0 3.117570 7.538807 6.306838 22 6 0 2.336422 6.872538 7.369075 23 6 0 1.064254 5.466677 8.879017 24 6 0 1.344825 6.720875 9.346322 25 6 0 0.942804 7.282044 10.650929 26 6 0 0.401302 6.472144 11.657184 27 6 0 0.017985 7.014241 12.873276 28 6 0 0.178472 8.385854 13.101768 29 6 0 0.724789 9.204829 12.107659 30 6 0 1.102513 8.651503 10.894252 31 6 0 -0.215155 8.952159 14.360685 32 1 0 4.145479 5.702023 0.374746 33 1 0 5.978785 8.838294 2.416243 34 1 0 0.857470 6.504427 4.711978 35 1 0 -0.448457 10.485938 4.609646 36 1 0 3.761717 8.312651 6.711492 37 1 0 0.506152 4.674596 9.356231 38 1 0 0.284743 5.405496 11.501421 39 1 0 -0.399111 6.379823 13.646859 40 1 0 0.849741 10.266655 12.286731 41 1 0 1.525814 9.279731 10.119857 42 1 0 5.360616 8.121706 4.809464 43 1 0 5.604457 6.365730 4.910039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226556 0.000000 3 F 5.947846 5.305166 0.000000 4 O 2.854619 4.919176 4.232366 0.000000 5 H 3.745916 5.076124 4.344950 0.978027 0.000000 6 N 7.610568 6.960534 4.049531 4.816488 4.108560 7 N 5.598677 5.950961 4.029764 2.745426 1.928272 8 N 5.649128 6.161179 2.988552 2.949822 2.510317 9 N 2.566197 5.593817 5.268421 4.211082 5.162724 10 N 9.368944 11.612217 12.176056 11.778504 12.741479 11 C 6.849788 6.447238 4.491239 4.014927 3.157467 12 C 6.913834 6.759134 3.023286 4.248812 3.759500 13 C 4.687180 6.134198 2.785642 2.416313 2.488513 14 C 3.358908 4.913039 2.985186 1.375071 1.905485 15 C 3.722354 3.689379 2.414458 2.490287 2.933855 16 C 3.610147 2.338413 3.612199 2.801577 3.141940 17 C 4.721506 1.343298 4.000764 4.125628 4.355037 18 C 5.640007 2.402628 3.561252 5.044575 5.308765 19 C 5.841551 3.593396 2.339721 4.875453 5.120171 20 C 5.122414 4.060615 1.350449 3.803948 4.058747 21 C 2.868296 4.872861 3.222862 2.398375 3.203254 22 C 1.742178 5.015821 4.636510 2.912753 3.868575 23 C 1.714140 6.006837 7.027814 4.523170 5.440880 24 C 2.542476 6.119993 6.595062 4.952381 5.915380 25 C 3.989044 7.106999 7.626813 6.409249 7.373701 26 C 4.704744 8.067885 8.974979 7.375209 8.331373 27 C 6.080098 9.117712 10.006103 8.709640 9.670702 28 C 6.766119 9.318141 9.871642 9.180348 10.144340 29 C 6.299842 8.510962 8.670261 8.434018 9.384109 30 C 4.983317 7.377140 7.464752 7.048723 7.998054 31 C 8.197147 10.561823 11.122412 10.608650 11.572086 32 H 7.362866 6.699870 5.456585 4.593938 3.651730 33 H 7.416890 7.255734 2.766293 4.939884 4.603688 34 H 3.017664 2.591065 4.493873 2.424714 2.777388 35 H 6.286248 2.659489 4.490164 6.026313 6.333434 36 H 3.733637 5.618664 2.991924 3.325691 4.055012 37 H 2.445595 6.607320 8.067101 5.293646 6.157243 38 H 4.431950 8.171600 9.332481 7.231248 8.160734 39 H 6.776472 9.928377 11.027566 9.501327 10.452811 40 H 7.123560 8.919124 8.794889 9.049599 9.978696 41 H 4.921094 6.883482 6.526608 6.602072 7.519577 42 H 5.270928 6.508653 2.254024 3.352105 3.524756 43 H 4.700503 6.960392 3.827771 2.595098 2.696935 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354617 0.000000 9 N 8.171742 6.618462 6.148863 0.000000 10 N 15.678336 14.249898 13.695732 7.633183 0.000000 11 C 1.355072 1.320911 2.090694 7.804374 15.414560 12 C 1.323236 2.200144 1.340133 7.186662 14.608035 13 C 3.609594 2.432390 1.452920 4.917151 12.394477 14 C 4.477650 2.869765 2.437225 3.778253 11.396301 15 C 4.907842 3.726004 3.279965 3.579411 10.943274 16 C 5.521789 4.199342 4.190582 3.981526 11.056636 17 C 6.092488 5.139551 5.117067 4.770374 11.251775 18 C 6.353041 5.808228 5.486233 5.036388 11.095726 19 C 5.624294 5.333586 4.734018 4.995923 11.316545 20 C 4.742191 4.252214 3.527430 4.469835 11.386416 21 C 5.768723 4.327269 3.756139 2.409068 9.969713 22 C 7.076844 5.392273 5.045102 1.301700 8.892141 23 C 9.189110 7.257099 7.183344 2.307266 7.781982 24 C 9.291927 7.566310 7.256576 1.377065 6.880189 25 C 10.616983 8.979388 8.586259 2.459742 5.404356 26 C 11.798335 10.040976 9.746098 3.737764 4.845922 27 C 13.030396 11.342634 10.983359 4.877365 3.522995 28 C 13.199897 11.689218 11.193418 5.074860 2.609860 29 C 12.164187 10.800665 10.207764 4.229759 3.523501 30 C 10.838774 9.427213 8.867327 2.846028 4.846648 31 C 14.557382 13.095216 12.564299 6.476876 1.174410 32 H 2.151203 2.100232 3.131404 8.554261 16.161521 33 H 2.151207 3.228122 2.128581 7.333688 14.530212 34 H 5.846301 4.194982 4.457099 4.076501 11.155845 35 H 7.380628 6.887903 6.570374 5.490508 10.834319 36 H 6.016151 4.873357 4.029967 2.575512 9.748086 37 H 10.050950 8.035911 8.076458 3.350267 7.744606 38 H 11.845954 9.957156 9.790692 4.092271 5.646406 39 H 13.941908 12.180766 11.882698 5.839627 3.503607 40 H 12.476660 11.273256 10.585532 4.862267 3.504625 41 H 10.060041 8.801293 8.147248 2.479850 5.661781 42 H 3.934531 3.308154 2.069402 4.966099 12.182789 43 H 4.156201 2.791356 2.085139 5.149658 12.524583 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480942 2.536738 0.000000 14 C 4.054208 3.611885 1.517843 0.000000 15 C 4.643383 4.111567 2.696235 1.578209 0.000000 16 C 5.018601 5.023659 3.890443 2.589678 1.476053 17 C 5.721223 5.706771 4.983665 3.826533 2.448034 18 C 6.284792 5.839174 5.305601 4.376468 2.812213 19 C 5.786530 4.939188 4.521242 3.907118 2.443140 20 C 4.862935 3.893559 3.188272 2.690107 1.466977 21 C 5.469298 4.784290 2.599407 1.466878 1.586872 22 C 6.605624 6.170667 3.887968 2.619207 2.680170 23 C 8.505062 8.403850 6.089759 4.792482 4.887723 24 C 8.791220 8.374603 6.050663 4.834458 4.714049 25 C 10.188661 9.645291 7.335880 6.189540 5.939645 26 C 11.279563 10.864616 8.501364 7.333456 7.179673 27 C 12.569177 12.057008 9.711799 8.584759 8.345727 28 C 12.872284 12.164152 9.905714 8.852088 8.465433 29 C 11.937686 11.096342 8.932915 7.938944 7.451494 30 C 10.574503 9.793135 7.604193 6.569400 6.122342 31 C 14.267546 13.500624 11.267771 10.247345 9.819823 32 H 1.080246 3.137531 4.463037 4.870561 5.410049 33 H 3.151431 1.079547 2.875842 4.061074 4.422341 34 H 5.108197 5.452884 4.159723 2.758294 2.217391 35 H 7.335326 6.885773 6.353186 5.387912 3.813770 36 H 5.941238 4.879550 2.757265 2.175051 2.211891 37 H 9.280018 9.328442 7.031543 5.733272 5.865822 38 H 11.216783 10.979410 8.587495 7.388110 7.378015 39 H 13.423436 12.993694 10.617390 9.476411 9.294851 40 H 12.358633 11.374965 9.326538 8.418872 7.831136 41 H 9.895516 8.986443 6.908652 5.948418 5.394290 42 H 4.146859 2.666949 1.086032 2.177928 2.917052 43 H 3.903894 3.176478 1.092793 2.119447 3.567926 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445825 0.000000 19 C 2.785198 2.390214 1.354057 0.000000 20 C 2.439409 2.727567 2.345774 1.339309 0.000000 21 C 2.639385 3.742481 4.076485 3.661122 2.644168 22 C 3.099129 4.148903 4.668532 4.602327 3.857225 23 C 4.749377 5.609984 6.343024 6.641783 6.123206 24 C 4.812057 5.548917 5.977335 6.153123 5.720160 25 C 6.044990 6.596358 6.832822 7.030919 6.760251 26 C 7.159545 7.710603 8.056509 8.351835 8.087797 27 C 8.346489 8.785751 8.997254 9.293819 9.132199 28 C 8.577077 8.898544 8.883249 9.099136 9.044934 29 C 7.681700 7.962740 7.798935 7.911168 7.887556 30 C 6.375070 6.761533 6.697989 6.787589 6.657826 31 C 9.932626 10.177407 10.076666 10.296017 10.316862 32 H 5.543348 6.167474 6.857022 6.517957 5.703207 33 H 5.508980 6.107251 5.994281 4.913098 3.917093 34 H 1.082045 2.112304 3.396615 3.867167 3.430153 35 H 3.310464 2.180523 1.088827 2.160928 3.326609 36 H 3.477916 4.396141 4.395435 3.717179 2.708120 37 H 5.579911 6.385782 7.205776 7.610051 7.134661 38 H 7.260441 7.900972 8.426486 8.776693 8.433003 39 H 9.230446 9.679203 9.961605 10.309408 10.140004 40 H 8.141067 8.318653 7.968372 8.003898 8.076595 41 H 5.785589 6.132811 5.914853 5.878526 5.768491 42 H 4.309743 5.251649 5.279899 4.283597 2.976704 43 H 4.675587 5.871659 6.293832 5.559955 4.225022 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612492 2.217153 1.367518 0.000000 25 C 4.864839 3.588932 2.539681 1.475985 0.000000 26 C 6.094431 4.721534 3.027984 2.508424 1.400611 27 C 7.280158 5.974233 4.409506 3.779679 2.421948 28 C 7.451634 6.309567 5.209398 4.270352 2.794496 29 C 6.492346 5.521876 4.951075 3.765562 2.422126 30 C 5.132534 4.136921 3.769052 2.486388 1.400047 31 C 8.830010 7.727741 6.620737 5.705787 4.229946 32 H 6.294450 7.318705 9.048312 9.453618 10.879041 33 H 5.001195 6.454577 8.791352 8.601340 9.777172 34 H 2.953231 3.063163 4.299290 4.664923 5.990251 35 H 4.927737 5.331666 6.760829 6.310916 6.978371 36 H 1.085129 2.130213 4.480406 3.913751 4.952534 37 H 4.931735 3.482761 1.080095 2.211500 2.943755 38 H 6.289644 4.841269 2.736492 2.738330 2.162825 39 H 8.221082 6.865601 5.070265 4.653198 3.404458 40 H 6.952937 6.157401 5.890528 4.632890 3.404764 41 H 4.483705 3.744124 4.036348 2.679339 2.147718 42 H 2.759194 4.154248 6.486074 6.218679 7.371893 43 H 3.084115 4.121137 6.097091 6.160454 7.451742 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788393 2.425781 1.399083 0.000000 30 C 2.413166 2.788075 2.407810 1.386074 0.000000 31 C 3.720136 2.454031 1.435450 2.454274 3.720592 32 H 11.912404 13.227675 13.598426 12.713459 11.341035 33 H 11.049977 12.174065 12.166708 11.030067 9.782104 34 H 6.960245 8.220184 8.624927 7.874381 6.549083 35 H 8.154780 8.975402 8.770378 7.696620 6.728071 36 H 6.256176 7.325912 7.326707 6.256000 4.968065 37 H 2.921739 4.252276 5.282978 5.304825 4.305455 38 H 1.084244 2.131011 3.384514 3.872479 3.402053 39 H 2.146622 1.083921 2.157519 3.407777 3.871983 40 H 3.872434 3.407939 2.156919 1.084046 2.147466 41 H 3.392706 3.871345 3.392070 2.144437 1.083302 42 H 8.614355 9.736285 9.781957 8.713650 7.445587 43 H 8.521040 9.748968 10.031283 9.147534 7.829627 31 32 33 34 35 31 C 0.000000 32 H 15.006166 0.000000 33 H 13.455392 4.167124 0.000000 34 H 10.011966 5.501495 6.078257 0.000000 35 H 9.873687 7.869210 6.988218 4.191462 0.000000 36 H 8.644920 6.864183 4.862187 3.962623 5.183291 37 H 6.622869 9.745121 9.769828 5.004077 7.563931 38 H 4.583024 11.781176 11.258183 6.901608 8.593314 39 H 2.675875 14.044988 13.147181 9.023669 9.926421 40 H 2.676413 13.175476 11.214895 8.457618 7.789162 41 H 4.595966 10.706532 8.908956 6.115075 5.976212 42 H 11.090748 5.195975 2.573547 4.785752 6.274938 43 H 11.396149 4.810198 3.531673 4.753141 7.328310 36 37 38 39 40 36 H 0.000000 37 H 5.552368 0.000000 38 H 6.594265 2.277077 0.000000 39 H 8.315505 4.704975 2.453542 0.000000 40 H 6.586428 6.322738 4.956491 4.303143 0.000000 41 H 4.189446 4.778086 4.296356 4.955255 2.475164 42 H 2.492117 7.491427 8.827489 10.691499 8.992126 43 H 3.229772 6.972895 8.524537 10.600710 9.604173 41 42 43 41 H 0.000000 42 H 6.651841 0.000000 43 H 7.229726 1.775676 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257295 0.0643112 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3893416936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3551991429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1226. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2788 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452157 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002679 -0.000007250 0.000028047 2 9 0.000003707 -0.000000411 0.000000277 3 9 -0.000004275 -0.000000838 -0.000001245 4 8 0.000006984 -0.000002895 0.000009498 5 1 -0.000001822 0.000000891 -0.000002879 6 7 0.000000302 0.000002212 0.000000957 7 7 -0.000010711 0.000007188 0.000000544 8 7 0.000010425 -0.000007736 0.000001091 9 7 -0.000006837 0.000012624 -0.000003760 10 7 0.009137071 -0.013147692 -0.029214023 11 6 0.000000286 0.000001213 0.000000209 12 6 0.000004622 0.000000357 -0.000000370 13 6 0.000005180 -0.000002053 0.000013089 14 6 -0.000026359 0.000006608 -0.000042451 15 6 0.000004385 0.000011880 0.000031496 16 6 -0.000001004 -0.000006067 -0.000006736 17 6 0.000000090 -0.000005231 -0.000006886 18 6 -0.000002197 0.000004395 -0.000003535 19 6 -0.000002116 -0.000008459 -0.000000732 20 6 -0.000000439 0.000011541 -0.000000210 21 6 0.000010468 -0.000010487 0.000007940 22 6 -0.000009568 0.000026724 0.000021667 23 6 -0.000006166 -0.000018133 -0.000009665 24 6 0.000011946 0.000021721 0.000010601 25 6 0.000016687 -0.000033598 -0.000075256 26 6 -0.000039799 -0.000006192 0.000132098 27 6 -0.000047350 -0.000356845 -0.000055517 28 6 -0.000226635 0.000319166 0.000721900 29 6 0.000144346 0.000218200 -0.000255228 30 6 -0.000028391 0.000098051 0.000086303 31 6 -0.008943203 0.012863090 0.028589372 32 1 0.000000577 0.000001630 -0.000000037 33 1 -0.000001944 0.000003086 -0.000000141 34 1 -0.000002441 0.000000526 0.000006682 35 1 -0.000000587 -0.000002658 0.000004813 36 1 0.000011784 -0.000010232 0.000000811 37 1 -0.000000937 -0.000003660 -0.000001165 38 1 -0.000003182 0.000008941 0.000015992 39 1 0.000006624 0.000001684 -0.000009747 40 1 -0.000002196 -0.000011518 -0.000005387 41 1 -0.000002223 0.000005812 0.000013656 42 1 -0.000008148 0.000006499 -0.000005156 43 1 0.000005724 0.000007915 0.000003082 ------------------------------------------------------------------- Cartesian Forces: Max 0.029214023 RMS 0.004104822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313362 RMS 0.002169232 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329773 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53847 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60227 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98238 -0.00000 0.00000 -0.00000 -0.00000 2.98238 R22 2.77200 -0.00000 0.00000 -0.00000 -0.00000 2.77199 R23 2.78934 0.00000 0.00000 0.00001 0.00001 2.78934 R24 2.77219 0.00000 0.00000 0.00001 0.00001 2.77219 R25 2.99875 -0.00001 0.00000 -0.00001 -0.00001 2.99874 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73221 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55880 -0.00000 0.00000 -0.00000 -0.00000 2.55879 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53093 -0.00000 0.00000 -0.00001 -0.00001 2.53092 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79170 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86638 0.00000 0.00000 0.00000 0.00000 1.86638 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A7 2.27732 0.00000 0.00000 0.00000 0.00000 2.27733 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96298 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11369 0.00000 0.00000 0.00001 0.00001 2.11370 A25 2.11391 -0.00000 0.00000 -0.00000 -0.00000 2.11391 A26 2.02328 -0.00000 0.00000 -0.00001 -0.00001 2.02328 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95419 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09279 0.00000 0.00000 0.00000 0.00000 2.09280 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11423 0.00000 0.00000 0.00001 0.00001 2.11423 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A43 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A44 2.19301 -0.00001 0.00000 -0.00001 -0.00001 2.19300 A45 2.02670 0.00000 0.00000 0.00000 0.00000 2.02670 A46 2.12883 -0.00001 0.00000 -0.00001 -0.00001 2.12882 A47 1.92571 0.00000 0.00000 0.00001 0.00001 1.92572 A48 1.94698 0.00000 0.00000 0.00001 0.00001 1.94698 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19525 -0.00001 0.00000 -0.00002 -0.00002 2.19523 A51 2.09551 0.00000 0.00000 0.00001 0.00001 2.09551 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10275 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A77 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.13248 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D5 -0.84821 -0.00001 0.00000 -0.00001 -0.00001 -0.84822 D6 1.67874 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90065 -0.00000 0.00000 -0.00000 -0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D11 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13293 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11758 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D14 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D17 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D18 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11929 D19 0.02068 0.00000 0.00000 0.00000 0.00000 0.02069 D20 -0.84301 0.00001 0.00000 0.00001 0.00001 -0.84300 D21 -2.99750 0.00001 0.00000 0.00001 0.00001 -2.99749 D22 1.21277 0.00001 0.00000 0.00001 0.00001 1.21278 D23 2.26981 0.00000 0.00000 0.00001 0.00001 2.26981 D24 0.11531 0.00000 0.00000 0.00001 0.00001 0.11532 D25 -1.95760 0.00000 0.00000 0.00000 0.00000 -1.95759 D26 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D27 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17851 0.00000 0.00000 0.00000 0.00000 1.17851 D31 -1.30522 -0.00001 0.00000 -0.00001 -0.00001 -1.30522 D32 -2.61125 -0.00000 0.00000 -0.00001 -0.00001 -2.61125 D33 -2.99292 0.00000 0.00000 0.00000 0.00000 -2.99292 D34 0.80654 -0.00001 0.00000 -0.00001 -0.00001 0.80653 D35 -0.49949 -0.00001 0.00000 -0.00001 -0.00001 -0.49950 D36 -0.89583 0.00000 0.00000 0.00000 0.00000 -0.89583 D37 2.90363 -0.00000 0.00000 -0.00001 -0.00001 2.90362 D38 1.59760 -0.00000 0.00000 -0.00001 -0.00001 1.59759 D39 -0.03287 -0.00000 0.00000 -0.00001 -0.00001 -0.03287 D40 -2.58430 -0.00000 0.00000 -0.00000 -0.00000 -2.58431 D41 2.44116 0.00000 0.00000 0.00000 0.00000 2.44116 D42 -0.11027 0.00001 0.00000 0.00001 0.00001 -0.11027 D43 0.08238 -0.00000 0.00000 -0.00001 -0.00001 0.08238 D44 2.67920 -0.00000 0.00000 -0.00001 -0.00001 2.67919 D45 -2.39976 0.00000 0.00000 0.00000 0.00000 -2.39976 D46 0.19705 0.00000 0.00000 0.00000 0.00000 0.19705 D47 -2.87307 0.00000 0.00000 0.00000 0.00000 -2.87306 D48 0.28445 0.00000 0.00000 0.00000 0.00000 0.28445 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90583 0.00000 0.00000 0.00000 0.00000 2.90583 D51 2.31261 0.00000 0.00000 0.00001 0.00001 2.31261 D52 -0.81306 0.00000 0.00000 0.00001 0.00001 -0.81306 D53 0.01623 -0.00000 0.00000 -0.00000 -0.00000 0.01623 D54 3.06273 -0.00000 0.00000 -0.00001 -0.00001 3.06273 D55 -2.55532 0.00000 0.00000 0.00000 0.00000 -2.55532 D56 0.49118 0.00000 0.00000 0.00000 0.00000 0.49118 D57 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D58 -2.06709 -0.00000 0.00000 -0.00000 -0.00000 -2.06709 D59 -0.23746 0.00000 0.00000 0.00000 0.00000 -0.23746 D60 -2.57416 -0.00000 0.00000 -0.00001 -0.00001 -2.57417 D61 2.28060 0.00000 0.00000 0.00000 0.00000 2.28060 D62 -0.05610 -0.00000 0.00000 -0.00000 -0.00000 -0.05611 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20726 -0.00000 0.00000 -0.00000 -0.00000 -0.20726 D65 -0.02920 -0.00000 0.00000 -0.00000 -0.00000 -0.02920 D66 2.91825 -0.00000 0.00000 -0.00000 -0.00000 2.91824 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45758 0.00000 0.00000 0.00000 0.00000 0.45758 D69 0.48151 0.00000 0.00000 0.00000 0.00000 0.48151 D70 -2.49340 0.00000 0.00000 0.00001 0.00001 -2.49340 D71 -0.24876 -0.00000 0.00000 -0.00000 -0.00000 -0.24876 D72 2.71513 -0.00000 0.00000 -0.00000 -0.00000 2.71513 D73 2.79712 -0.00000 0.00000 -0.00000 -0.00000 2.79712 D74 -0.24654 -0.00000 0.00000 -0.00000 -0.00000 -0.24654 D75 -0.05537 0.00001 0.00000 0.00002 0.00002 -0.05535 D76 3.06969 0.00001 0.00000 0.00002 0.00002 3.06971 D77 1.28198 0.00001 0.00000 0.00001 0.00001 1.28199 D78 -1.87615 0.00001 0.00000 0.00001 0.00001 -1.87613 D79 -2.67304 0.00001 0.00000 0.00002 0.00002 -2.67302 D80 0.45202 0.00001 0.00000 0.00002 0.00002 0.45204 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D83 -3.12281 0.00000 0.00000 0.00000 0.00000 -3.12280 D84 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D85 -2.95968 0.00001 0.00000 0.00001 0.00001 -2.95967 D86 0.18254 0.00001 0.00000 0.00001 0.00001 0.18255 D87 0.19206 0.00001 0.00000 0.00001 0.00001 0.19207 D88 -2.94890 0.00001 0.00000 0.00001 0.00001 -2.94889 D89 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13225 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00871 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D97 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12526 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D100 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D103 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00152 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00129 0.00000 0.00000 0.00000 0.00000 0.00130 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044215 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.229733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723520 5.242961 7.313474 2 9 0 -1.080046 8.008762 3.877336 3 9 0 3.941151 9.710006 4.072435 4 8 0 3.115540 5.632796 4.852011 5 1 0 3.284898 5.417844 3.913047 6 7 0 5.204154 7.490461 0.929618 7 7 0 4.351461 6.050236 2.436339 8 7 0 4.957195 7.086527 3.064171 9 7 0 2.066339 7.505492 8.474863 10 7 0 -0.530109 9.405615 15.367194 11 6 0 4.523520 6.341494 1.159480 12 6 0 5.454587 7.932416 2.151466 13 6 0 4.960959 7.155855 4.515429 14 6 0 3.562880 6.916977 5.055944 15 6 0 2.448434 8.029864 4.954780 16 6 0 1.092442 7.556211 4.614661 17 6 0 0.152982 8.429941 4.203968 18 6 0 0.392910 9.848932 4.342937 19 6 0 1.681991 10.263022 4.326693 20 6 0 2.690485 9.393763 4.471847 21 6 0 3.117407 7.539064 6.307458 22 6 0 2.336261 6.872872 7.369736 23 6 0 1.064100 5.467060 8.879723 24 6 0 1.344673 6.721296 9.346936 25 6 0 0.942654 7.282520 10.651463 26 6 0 0.401141 6.472574 11.657785 27 6 0 0.017817 7.014626 12.873776 28 6 0 0.178331 8.386458 13.102140 29 6 0 0.724710 9.205539 12.107870 30 6 0 1.102384 8.652084 10.894623 31 6 0 -0.215151 8.952621 14.360522 32 1 0 4.145173 5.701831 0.375506 33 1 0 5.978599 8.838213 2.416725 34 1 0 0.857276 6.504590 4.712706 35 1 0 -0.448621 10.486102 4.610116 36 1 0 3.761569 8.312925 6.712054 37 1 0 0.505999 4.675003 9.356982 38 1 0 0.284615 5.405926 11.502060 39 1 0 -0.399265 6.380248 13.647387 40 1 0 0.849652 10.267374 12.286846 41 1 0 1.525679 9.280221 10.120158 42 1 0 5.360445 8.121824 4.810016 43 1 0 5.604259 6.365851 4.910720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226537 0.000000 3 F 5.947833 5.305160 0.000000 4 O 2.854556 4.919162 4.232378 0.000000 5 H 3.745849 5.076108 4.344966 0.978029 0.000000 6 N 7.610498 6.960521 4.049550 4.816472 4.108544 7 N 5.598591 5.950931 4.029775 2.745402 1.928249 8 N 5.649068 6.161172 2.988576 2.949814 2.510313 9 N 2.566203 5.593771 5.268413 4.211041 5.162685 10 N 9.341785 11.587514 12.151395 11.751340 12.714326 11 C 6.849702 6.447207 4.491251 4.014904 3.157443 12 C 6.913780 6.759133 3.023316 4.248804 3.759493 13 C 4.687135 6.134196 2.785667 2.416314 2.488519 14 C 3.358871 4.913031 2.985196 1.375072 1.905488 15 C 3.722334 3.689377 2.414460 2.490287 2.933859 16 C 3.610122 2.338409 3.612200 2.801568 3.141932 17 C 4.721489 1.343295 4.000762 4.125618 4.355026 18 C 5.639999 2.402626 3.561249 5.044569 5.308761 19 C 5.841541 3.593392 2.339717 4.875450 5.120172 20 C 5.122404 4.060613 1.350447 3.803955 4.058758 21 C 2.868289 4.872856 3.222867 2.398372 3.203253 22 C 1.742191 5.015801 4.636507 2.912731 3.868555 23 C 1.714115 6.006787 7.027804 4.523088 5.440793 24 C 2.542434 6.119915 6.595032 4.952287 5.915286 25 C 3.988951 7.106866 7.626748 6.409108 7.373559 26 C 4.704644 8.067787 8.974975 7.375076 8.331235 27 C 6.079900 9.117540 10.006059 8.709423 9.670480 28 C 6.765932 9.317896 9.871482 9.180113 10.144104 29 C 6.299673 8.510647 8.669959 8.433744 9.383833 30 C 4.983228 7.376936 7.464586 7.048550 7.997880 31 C 8.196396 10.561065 11.121744 10.607851 11.571288 32 H 7.362769 6.699826 5.456591 4.593911 3.651701 33 H 7.416852 7.255746 2.766332 4.939882 4.603687 34 H 3.017628 2.591061 4.493876 2.424703 2.777376 35 H 6.286245 2.659488 4.490159 6.026304 6.333428 36 H 3.733635 5.618664 2.991935 3.325689 4.055015 37 H 2.445580 6.607270 8.067092 5.293565 6.157152 38 H 4.431846 8.171504 9.332454 7.231096 8.160573 39 H 6.776289 9.928213 11.027520 9.501114 10.452590 40 H 7.123399 8.918796 8.794576 9.049328 9.978420 41 H 4.920984 6.883258 6.526421 6.601873 7.519377 42 H 5.270899 6.508656 2.254051 3.352107 3.524763 43 H 4.700452 6.960386 3.827796 2.595099 2.696943 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186428 1.354617 0.000000 9 N 8.171709 6.618408 6.148834 0.000000 10 N 15.652258 14.223056 13.669420 7.606329 0.000000 11 C 1.355073 1.320910 2.090693 7.804323 15.387890 12 C 1.323236 2.200145 1.340133 7.186643 14.582262 13 C 3.609591 2.432385 1.452918 4.917132 12.368268 14 C 4.477637 2.869744 2.437216 3.778226 11.369598 15 C 4.907838 3.725988 3.279965 3.579378 10.917087 16 C 5.521778 4.199316 4.190577 3.981483 11.030410 17 C 6.092481 5.139527 5.117065 4.770334 11.226584 18 C 6.353047 5.808214 5.486240 5.036357 11.071709 19 C 5.624308 5.333580 4.734030 4.995899 11.292529 20 C 4.742202 4.252213 3.527445 4.469816 11.361380 21 C 5.768712 4.327247 3.756131 2.409048 9.943199 22 C 7.076817 5.392232 5.045080 1.301680 8.865112 23 C 9.189035 7.256999 7.183279 2.307293 7.755063 24 C 9.291848 7.566205 7.256503 1.377054 6.853020 25 C 10.616868 8.979241 8.586149 2.459669 5.377237 26 C 11.798245 10.040840 9.746013 3.737753 4.819717 27 C 13.030250 11.342426 10.983213 4.877277 3.497740 28 C 13.199697 11.688981 11.193220 5.074679 2.582835 29 C 12.163890 10.800360 10.207479 4.229524 3.498256 30 C 10.838598 9.427020 8.867160 2.845896 4.820449 31 C 14.556646 13.094423 12.563558 6.476138 1.147951 32 H 2.151204 2.100232 3.131403 8.554200 16.134652 33 H 2.151207 3.228123 2.128581 7.333686 14.505167 34 H 5.846284 4.194951 4.457090 4.076452 11.129191 35 H 7.380636 6.887889 6.570381 5.490476 10.811514 36 H 6.016150 4.873344 4.029966 2.575509 9.722341 37 H 10.050867 8.035805 8.076390 3.350294 7.718475 38 H 11.845830 9.956992 9.790577 4.092266 5.621436 39 H 13.941755 12.180555 11.882548 5.839553 3.482486 40 H 12.476360 11.272951 10.585246 4.862051 3.483520 41 H 10.059843 8.801075 8.147057 2.479712 5.636788 42 H 3.934531 3.308152 2.069402 4.966095 12.157333 43 H 4.156200 2.791357 2.085139 5.149638 12.498339 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480938 2.536737 0.000000 14 C 4.054188 3.611878 1.517843 0.000000 15 C 4.643369 4.111571 2.696239 1.578209 0.000000 16 C 5.018576 5.023660 3.890445 2.589674 1.476056 17 C 5.721199 5.706777 4.983668 3.826529 2.448035 18 C 6.284781 5.839191 5.305610 4.376466 2.812213 19 C 5.786528 4.939212 4.521254 3.907117 2.443137 20 C 4.862935 3.893580 3.188289 2.690114 1.466981 21 C 5.469278 4.784287 2.599404 1.466877 1.586867 22 C 6.605584 6.170651 3.887954 2.619193 2.680154 23 C 8.504962 8.403796 6.089713 4.792436 4.887691 24 C 8.791118 8.374544 6.050606 4.834392 4.713987 25 C 10.188517 9.645199 7.335785 6.189430 5.939537 26 C 11.279433 10.864555 8.501298 7.333375 7.179613 27 C 12.568978 12.056896 9.711672 8.584609 8.345604 28 C 12.872050 12.163975 9.905530 8.851882 8.465223 29 C 11.937376 11.096061 8.932646 7.938664 7.451184 30 C 10.574309 9.792977 7.604040 6.569233 6.122152 31 C 14.266762 13.499918 11.267046 10.246586 9.819071 32 H 1.080246 3.137532 4.463032 4.870539 5.410029 33 H 3.151432 1.079547 2.875843 4.061074 4.422354 34 H 5.108166 5.452880 4.159721 2.758290 2.217395 35 H 7.335315 6.885792 6.353194 5.387908 3.813768 36 H 5.941228 4.879556 2.757265 2.175052 2.211891 37 H 9.279910 9.328383 7.031497 5.733228 5.865794 38 H 11.216621 10.979316 8.587402 7.388011 7.377943 39 H 13.423231 12.993576 10.617261 9.476263 9.294732 40 H 12.358322 11.374682 9.326271 8.418594 7.830821 41 H 9.895297 8.986264 6.908478 5.948224 5.394071 42 H 4.146857 2.666951 1.086032 2.177930 2.917057 43 H 3.903894 3.176477 1.092792 2.119448 3.567928 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412416 1.445827 0.000000 19 C 2.785197 2.390213 1.354055 0.000000 20 C 2.439413 2.727569 2.345773 1.339306 0.000000 21 C 2.639382 3.742478 4.076483 3.661119 2.644170 22 C 3.099109 4.148886 4.668518 4.602314 3.857217 23 C 4.749327 5.609945 6.343006 6.641771 6.123193 24 C 4.811978 5.548848 5.977288 6.153085 5.720121 25 C 6.044859 6.596238 6.832729 7.030841 6.760171 26 C 7.159453 7.710529 8.056480 8.351826 8.087778 27 C 8.346324 8.785611 8.997177 9.293771 9.132133 28 C 8.576842 8.898315 8.883046 9.098954 9.044752 29 C 7.681386 7.962418 7.798604 7.910839 7.887239 30 C 6.374870 6.761330 6.697790 6.787398 6.657643 31 C 9.931846 10.176655 10.075967 10.295340 10.316162 32 H 5.543314 6.167438 6.857000 6.517945 5.703201 33 H 5.508991 6.107269 5.994312 4.913135 3.917123 34 H 1.082045 2.112302 3.396614 3.867166 3.430158 35 H 3.310462 2.180523 1.088827 2.160926 3.326606 36 H 3.477918 4.396144 4.395441 3.717186 2.708128 37 H 5.579865 6.385745 7.205761 7.610042 7.134650 38 H 7.260343 7.900895 8.426451 8.776670 8.432968 39 H 9.230288 9.679069 9.961531 10.309360 10.139939 40 H 8.140748 8.318319 7.968024 8.003553 8.076266 41 H 5.785361 6.132583 5.914633 5.878314 5.768282 42 H 4.309748 5.251657 5.279912 4.283614 2.976722 43 H 4.675585 5.871659 6.293838 5.559965 4.225037 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612445 2.217102 1.367522 0.000000 25 C 4.864745 3.588828 2.539628 1.475935 0.000000 26 C 6.094383 4.721472 3.027904 2.508414 1.400690 27 C 7.280043 5.974089 4.409323 3.779575 2.421934 28 C 7.451439 6.309363 5.209250 4.270208 2.794403 29 C 6.492066 5.521625 4.950995 3.765445 2.422111 30 C 5.132370 4.136772 3.769041 2.486360 1.400124 31 C 8.829265 7.726975 6.620029 5.705077 4.229286 32 H 6.294425 7.318658 9.048195 9.453500 10.878879 33 H 5.001201 6.454573 8.791320 8.601304 9.777108 34 H 2.953229 3.063141 4.299218 4.664826 5.990100 35 H 4.927733 5.331651 6.760818 6.310874 6.978285 36 H 1.085128 2.130211 4.480410 3.913728 4.952470 37 H 4.931724 3.482763 1.080097 2.211514 2.943722 38 H 6.289585 4.841207 2.736419 2.738336 2.162900 39 H 8.220973 6.865470 5.070106 4.653119 3.404468 40 H 6.952659 6.157160 5.890458 4.632795 3.404773 41 H 4.483515 3.743954 4.036326 2.679315 2.147792 42 H 2.759196 4.154243 6.486051 6.218645 7.371826 43 H 3.084111 4.121121 6.097036 6.160392 7.451643 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788615 2.426193 1.399284 0.000000 30 C 2.413384 2.788297 2.407812 1.385972 0.000000 31 C 3.719575 2.453674 1.434884 2.453925 3.720036 32 H 11.912248 13.227443 13.598172 12.713139 11.340829 33 H 11.049954 12.174001 12.166564 11.029803 9.781967 34 H 6.960115 8.219969 8.624673 7.874080 6.548886 35 H 8.154762 8.975343 8.770179 7.696289 6.727873 36 H 6.256167 7.325850 7.326541 6.255725 4.967915 37 H 2.921635 4.252058 5.282847 5.304807 4.305484 38 H 1.084235 2.130891 3.384541 3.872692 3.402244 39 H 2.146553 1.083913 2.157729 3.408182 3.872196 40 H 3.872646 3.408344 2.157132 1.084037 2.147398 41 H 3.392899 3.871561 3.392105 2.144325 1.083296 42 H 8.614329 9.736210 9.781802 8.713389 7.445449 43 H 8.520957 9.748821 10.031097 9.147283 7.829485 31 32 33 34 35 31 C 0.000000 32 H 15.005357 0.000000 33 H 13.454735 4.167124 0.000000 34 H 10.011159 5.501454 6.078262 0.000000 35 H 9.873018 7.869188 6.988252 4.191459 0.000000 36 H 8.644221 6.864169 4.862201 3.962623 5.183294 37 H 6.622196 9.744993 9.769793 5.004007 7.563922 38 H 4.582533 11.780988 11.258124 6.901473 8.593295 39 H 2.675736 14.044750 13.147110 9.023462 9.926366 40 H 2.676286 13.175154 11.214628 8.457316 7.788809 41 H 4.595486 10.706300 8.908801 6.114852 5.976000 42 H 11.090070 5.195973 2.573552 4.785754 6.274952 43 H 11.395423 4.810199 3.531673 4.753136 7.328314 36 37 38 39 40 36 H 0.000000 37 H 5.552374 0.000000 38 H 6.594241 2.276976 0.000000 39 H 8.315445 4.704778 2.453450 0.000000 40 H 6.586155 6.322722 4.956695 4.303558 0.000000 41 H 4.189276 4.778098 4.296516 4.955461 2.475080 42 H 2.492122 7.491403 8.827435 10.691420 8.991865 43 H 3.229769 6.972838 8.524426 10.600559 9.603927 41 42 43 41 H 0.000000 42 H 6.651686 0.000000 43 H 7.229565 1.775676 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258118 0.0643683 0.0619962 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2610765524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2269237551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3453 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464427 A.U. after 11 cycles NFock= 11 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 0.000024511 -0.000001506 -0.000016649 2 9 -0.000003383 -0.000002690 -0.000001898 3 9 0.000000623 0.000001116 -0.000002058 4 8 0.000011204 -0.000004064 0.000000366 5 1 -0.000002015 0.000003467 0.000000812 6 7 -0.000000319 0.000001853 -0.000001111 7 7 -0.000008689 0.000008457 -0.000001513 8 7 0.000012251 -0.000007621 -0.000000999 9 7 -0.000006292 -0.000006329 -0.000002611 10 7 -0.008286329 0.011919593 0.026490908 11 6 0.000000788 0.000002015 -0.000000366 12 6 0.000003909 -0.000001256 0.000000816 13 6 0.000001273 -0.000001467 0.000013125 14 6 -0.000024228 0.000006403 -0.000032966 15 6 0.000000099 0.000021344 0.000020541 16 6 0.000005054 -0.000004207 -0.000007293 17 6 0.000004553 0.000000771 -0.000003943 18 6 -0.000004120 -0.000001438 -0.000003792 19 6 -0.000002320 0.000002886 -0.000000281 20 6 -0.000003805 -0.000005275 0.000001329 21 6 0.000012012 -0.000017565 0.000006206 22 6 -0.000005066 -0.000012563 -0.000023173 23 6 -0.000002184 0.000018747 0.000003811 24 6 -0.000002489 -0.000023793 -0.000006337 25 6 -0.000020479 0.000030450 0.000065853 26 6 0.000059782 -0.000001049 -0.000110899 27 6 0.000035675 0.000322277 0.000047241 28 6 0.000206017 -0.000292497 -0.000654084 29 6 -0.000127350 -0.000200747 0.000233574 30 6 0.000001389 -0.000086024 -0.000087230 31 6 0.008107738 -0.011668229 -0.025924049 32 1 0.000000618 0.000001609 -0.000000199 33 1 -0.000001932 0.000003051 0.000000051 34 1 -0.000001218 0.000000712 0.000008919 35 1 -0.000001395 -0.000001893 0.000003872 36 1 0.000012616 -0.000008402 -0.000001819 37 1 0.000000451 0.000003019 -0.000000524 38 1 0.000005797 -0.000010601 -0.000014823 39 1 -0.000002479 -0.000005169 0.000009644 40 1 -0.000001730 0.000008742 0.000004822 41 1 0.000004161 -0.000007009 -0.000010766 42 1 -0.000008513 0.000007183 -0.000005296 43 1 0.000005814 0.000007701 0.000002790 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490908 RMS 0.003722201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208144 RMS 0.001967033 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329689 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98238 -0.00000 0.00000 -0.00001 -0.00001 2.98238 R22 2.77199 0.00000 0.00000 0.00001 0.00001 2.77200 R23 2.78934 -0.00000 0.00000 -0.00000 -0.00000 2.78934 R24 2.77219 -0.00000 0.00000 -0.00000 -0.00000 2.77219 R25 2.99874 0.00000 0.00000 0.00001 0.00001 2.99875 R26 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73222 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55879 0.00000 0.00000 0.00000 0.00000 2.55880 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R31 2.53092 0.00000 0.00000 0.00001 0.00001 2.53093 R32 2.79170 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86638 -0.00000 0.00000 -0.00000 -0.00000 1.86638 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09510 0.00000 0.00000 0.00001 0.00001 2.09510 A7 2.27733 -0.00000 0.00000 -0.00000 -0.00000 2.27732 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94938 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A17 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96298 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00349 0.00000 0.00000 0.00001 0.00001 2.00350 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11370 -0.00000 0.00000 -0.00000 -0.00000 2.11370 A25 2.11391 -0.00000 0.00000 -0.00001 -0.00001 2.11391 A26 2.02328 0.00000 0.00000 0.00000 0.00000 2.02328 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08465 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11423 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.19300 0.00001 0.00000 0.00001 0.00001 2.19301 A45 2.02670 -0.00001 0.00000 -0.00001 -0.00001 2.02669 A46 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A47 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A48 1.94698 -0.00000 0.00000 -0.00000 -0.00000 1.94698 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99232 A50 2.19523 0.00001 0.00000 0.00002 0.00002 2.19524 A51 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14161 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14140 0.00000 0.00000 0.00001 0.00001 3.14140 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D5 -0.84822 -0.00000 0.00000 -0.00001 -0.00001 -0.84823 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67874 D7 2.90065 0.00000 0.00000 0.00000 0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D11 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D14 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D17 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D18 -3.11929 0.00000 0.00000 0.00000 0.00000 -3.11928 D19 0.02069 0.00000 0.00000 0.00000 0.00000 0.02069 D20 -0.84300 0.00001 0.00000 0.00001 0.00001 -0.84299 D21 -2.99749 0.00001 0.00000 0.00001 0.00001 -2.99748 D22 1.21278 0.00001 0.00000 0.00001 0.00001 1.21280 D23 2.26981 0.00000 0.00000 0.00000 0.00000 2.26982 D24 0.11532 0.00000 0.00000 0.00001 0.00001 0.11532 D25 -1.95759 0.00000 0.00000 0.00001 0.00001 -1.95759 D26 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D27 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17851 0.00000 0.00000 0.00000 0.00000 1.17851 D31 -1.30522 -0.00000 0.00000 -0.00001 -0.00001 -1.30523 D32 -2.61125 -0.00000 0.00000 -0.00000 -0.00000 -2.61126 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99292 D34 0.80653 -0.00000 0.00000 -0.00001 -0.00001 0.80652 D35 -0.49950 -0.00000 0.00000 -0.00001 -0.00001 -0.49951 D36 -0.89583 -0.00000 0.00000 -0.00000 -0.00000 -0.89583 D37 2.90362 -0.00000 0.00000 -0.00001 -0.00001 2.90362 D38 1.59759 -0.00000 0.00000 -0.00001 -0.00001 1.59759 D39 -0.03287 0.00000 0.00000 0.00000 0.00000 -0.03287 D40 -2.58431 0.00000 0.00000 0.00001 0.00001 -2.58430 D41 2.44116 0.00000 0.00000 0.00001 0.00001 2.44117 D42 -0.11027 0.00001 0.00000 0.00001 0.00001 -0.11026 D43 0.08238 -0.00001 0.00000 -0.00001 -0.00001 0.08237 D44 2.67919 -0.00000 0.00000 -0.00001 -0.00001 2.67919 D45 -2.39976 -0.00000 0.00000 -0.00000 -0.00000 -2.39976 D46 0.19705 0.00000 0.00000 0.00000 0.00000 0.19705 D47 -2.87306 0.00000 0.00000 0.00001 0.00001 -2.87306 D48 0.28445 0.00001 0.00000 0.00001 0.00001 0.28446 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90583 0.00000 0.00000 0.00000 0.00000 2.90584 D51 2.31261 0.00000 0.00000 0.00000 0.00000 2.31262 D52 -0.81306 0.00000 0.00000 0.00001 0.00001 -0.81305 D53 0.01623 -0.00000 0.00000 -0.00000 -0.00000 0.01623 D54 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06272 D55 -2.55532 0.00000 0.00000 0.00000 0.00000 -2.55532 D56 0.49118 0.00000 0.00000 0.00000 0.00000 0.49118 D57 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D58 -2.06709 -0.00000 0.00000 -0.00000 -0.00000 -2.06710 D59 -0.23746 -0.00001 0.00000 -0.00001 -0.00001 -0.23747 D60 -2.57417 -0.00000 0.00000 -0.00001 -0.00001 -2.57418 D61 2.28060 -0.00000 0.00000 -0.00001 -0.00001 2.28060 D62 -0.05611 -0.00000 0.00000 -0.00000 -0.00000 -0.05611 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20726 -0.00000 0.00000 -0.00000 -0.00000 -0.20726 D65 -0.02920 -0.00000 0.00000 -0.00000 -0.00000 -0.02920 D66 2.91824 -0.00000 0.00000 -0.00000 -0.00000 2.91824 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45758 0.00000 0.00000 0.00000 0.00000 0.45759 D69 0.48151 0.00000 0.00000 0.00000 0.00000 0.48151 D70 -2.49340 0.00000 0.00000 0.00000 0.00000 -2.49339 D71 -0.24876 0.00000 0.00000 0.00000 0.00000 -0.24876 D72 2.71513 -0.00000 0.00000 -0.00000 -0.00000 2.71513 D73 2.79712 -0.00000 0.00000 -0.00000 -0.00000 2.79712 D74 -0.24654 -0.00000 0.00000 -0.00000 -0.00000 -0.24654 D75 -0.05535 0.00001 0.00000 0.00002 0.00002 -0.05534 D76 3.06971 0.00001 0.00000 0.00002 0.00002 3.06972 D77 1.28199 0.00001 0.00000 0.00002 0.00002 1.28201 D78 -1.87613 0.00001 0.00000 0.00002 0.00002 -1.87611 D79 -2.67302 0.00001 0.00000 0.00002 0.00002 -2.67301 D80 0.45204 0.00001 0.00000 0.00002 0.00002 0.45205 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D83 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12280 D84 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 D85 -2.95967 0.00001 0.00000 0.00002 0.00002 -2.95965 D86 0.18255 0.00001 0.00000 0.00002 0.00002 0.18257 D87 0.19207 0.00001 0.00000 0.00002 0.00002 0.19209 D88 -2.94889 0.00001 0.00000 0.00002 0.00002 -2.94887 D89 -3.13225 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D97 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D100 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D103 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D104 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044167 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.910835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723706 5.242629 7.312742 2 9 0 -1.079858 8.008676 3.876732 3 9 0 3.941346 9.709895 4.071977 4 8 0 3.115740 5.632636 4.851241 5 1 0 3.285102 5.417764 3.912261 6 7 0 5.204402 7.490638 0.929007 7 7 0 4.351685 6.050286 2.435592 8 7 0 4.957410 7.086523 3.063523 9 7 0 2.066507 7.505091 8.474259 10 7 0 -0.537401 9.415547 15.390566 11 6 0 4.523766 6.341653 1.158760 12 6 0 5.454815 7.932488 2.150897 13 6 0 4.961150 7.155736 4.514789 14 6 0 3.563067 6.916805 5.055275 15 6 0 2.448620 8.029695 4.954195 16 6 0 1.092631 7.556070 4.614035 17 6 0 0.153173 8.429831 4.203400 18 6 0 0.393100 9.848812 4.342476 19 6 0 1.682184 10.262902 4.326268 20 6 0 2.690676 9.393627 4.471364 21 6 0 3.117590 7.538792 6.306841 22 6 0 2.336440 6.872527 7.369079 23 6 0 1.064281 5.466664 8.879026 24 6 0 1.344837 6.720868 9.346322 25 6 0 0.942803 7.282042 10.650923 26 6 0 0.401341 6.472137 11.657196 27 6 0 0.018010 7.014239 12.873281 28 6 0 0.178447 8.385861 13.101750 29 6 0 0.724726 9.204841 12.107625 30 6 0 1.102460 8.651512 10.894223 31 6 0 -0.215191 8.952170 14.360663 32 1 0 4.145431 5.702056 0.374726 33 1 0 5.978821 8.838265 2.416242 34 1 0 0.857464 6.504443 4.712007 35 1 0 -0.448431 10.485962 4.609701 36 1 0 3.761756 8.312622 6.711491 37 1 0 0.506181 4.674582 9.356243 38 1 0 0.284824 5.405482 11.501450 39 1 0 -0.399054 6.379816 13.646877 40 1 0 0.849639 10.266675 12.286680 41 1 0 1.525734 9.279744 10.119816 42 1 0 5.360622 8.121686 4.809455 43 1 0 5.604451 6.365706 4.910026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226581 0.000000 3 F 5.947853 5.305163 0.000000 4 O 2.854620 4.919174 4.232366 0.000000 5 H 3.745918 5.076116 4.344946 0.978027 0.000000 6 N 7.610576 6.960558 4.049528 4.816493 4.108568 7 N 5.598677 5.950952 4.029748 2.745424 1.928273 8 N 5.649128 6.161191 2.988553 2.949825 2.510324 9 N 2.566197 5.593788 5.268422 4.211085 5.162725 10 N 9.368943 11.612146 12.176053 11.778507 12.741479 11 C 6.849794 6.447242 4.491225 4.014929 3.157471 12 C 6.913838 6.759161 3.023295 4.248817 3.759508 13 C 4.687170 6.134199 2.785644 2.416313 2.488518 14 C 3.358909 4.913033 2.985184 1.375071 1.905484 15 C 3.722363 3.689380 2.414459 2.490290 2.933856 16 C 3.610164 2.338413 3.612197 2.801577 3.141937 17 C 4.721529 1.343298 4.000761 4.125627 4.355030 18 C 5.640028 2.402628 3.561252 5.044576 5.308761 19 C 5.841566 3.593395 2.339721 4.875453 5.120167 20 C 5.122426 4.060615 1.350449 3.803950 4.058746 21 C 2.868295 4.872862 3.222868 2.398376 3.203254 22 C 1.742178 5.015816 4.636514 2.912756 3.868577 23 C 1.714140 6.006838 7.027819 4.523172 5.440881 24 C 2.542475 6.119969 6.595063 4.952384 5.915381 25 C 3.989044 7.106956 7.626812 6.409252 7.373701 26 C 4.704744 8.067870 8.974979 7.375211 8.331374 27 C 6.080098 9.117682 10.006102 8.709643 9.670703 28 C 6.766118 9.318077 9.871640 9.180351 10.144339 29 C 6.299841 8.510872 8.670258 8.434021 9.384108 30 C 4.983315 7.377054 7.464750 7.048726 7.998052 31 C 8.197146 10.561754 11.122410 10.608653 11.572086 32 H 7.362873 6.699864 5.456564 4.593938 3.651731 33 H 7.416894 7.255770 2.766316 4.939890 4.603697 34 H 3.017677 2.591065 4.493873 2.424715 2.777389 35 H 6.286267 2.659490 4.490164 6.026311 6.333429 36 H 3.733632 5.618671 2.991933 3.325687 4.055008 37 H 2.445595 6.607325 8.067106 5.293648 6.157244 38 H 4.431950 8.171616 9.332481 7.231249 8.160736 39 H 6.776472 9.928364 11.027566 9.501330 10.452813 40 H 7.123559 8.919011 8.794885 9.049602 9.978693 41 H 4.921092 6.883372 6.526604 6.602075 7.519574 42 H 5.270918 6.508650 2.254025 3.352105 3.524760 43 H 4.700482 6.960390 3.827773 2.595097 2.696944 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354617 0.000000 9 N 8.171746 6.618459 6.148868 0.000000 10 N 15.678338 14.249895 13.695739 7.633183 0.000000 11 C 1.355072 1.320911 2.090694 7.804372 15.414556 12 C 1.323236 2.200143 1.340133 7.186668 14.608044 13 C 3.609594 2.432391 1.452920 4.917154 12.394488 14 C 4.477651 2.869758 2.437226 3.778257 11.396306 15 C 4.907857 3.726000 3.279975 3.579395 10.943251 16 C 5.521810 4.199338 4.190594 3.981502 11.056594 17 C 6.092508 5.139541 5.117078 4.770348 11.251720 18 C 6.353061 5.808218 5.486245 5.036362 11.095668 19 C 5.624309 5.333575 4.734027 4.995903 11.316504 20 C 4.742202 4.252205 3.527439 4.469823 11.386393 21 C 5.768727 4.327264 3.756141 2.409069 9.969716 22 C 7.076850 5.392271 5.045105 1.301700 8.892141 23 C 9.189117 7.257099 7.183346 2.307267 7.781981 24 C 9.291931 7.566307 7.256579 1.377065 6.880189 25 C 10.616987 8.979386 8.586264 2.459742 5.404356 26 C 11.798338 10.040974 9.746098 3.737761 4.845922 27 C 13.030399 11.342632 10.983362 4.877363 3.522994 28 C 13.199899 11.689215 11.193425 5.074860 2.609860 29 C 12.164190 10.800661 10.207775 4.229761 3.523501 30 C 10.838777 9.427209 8.867338 2.846031 4.846648 31 C 14.557385 13.095213 12.564306 6.476877 1.174410 32 H 2.151203 2.100232 3.131404 8.554256 16.161510 33 H 2.151207 3.228122 2.128581 7.333698 14.530227 34 H 5.846328 4.194986 4.457114 4.076471 11.155797 35 H 7.380650 6.887894 6.570385 5.490474 10.834241 36 H 6.016146 4.873345 4.029960 2.575524 9.748104 37 H 10.050958 8.035911 8.076460 3.350267 7.744603 38 H 11.845957 9.957154 9.790688 4.092266 5.646406 39 H 13.941911 12.180765 11.882698 5.839625 3.503606 40 H 12.476662 11.273252 10.585545 4.862270 3.504626 41 H 10.060043 8.801289 8.147262 2.479856 5.661782 42 H 3.934527 3.308153 2.069401 4.966102 12.182802 43 H 4.156203 2.791368 2.085140 5.149661 12.524600 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480943 2.536737 0.000000 14 C 4.054204 3.611888 1.517843 0.000000 15 C 4.643387 4.111585 2.696236 1.578206 0.000000 16 C 5.018607 5.023683 3.890444 2.589673 1.476054 17 C 5.721224 5.706796 4.983665 3.826527 2.448035 18 C 6.284791 5.839201 5.305603 4.376464 2.812214 19 C 5.786526 4.939211 4.521243 3.907114 2.443139 20 C 4.862932 3.893579 3.188274 2.690105 1.466978 21 C 5.469297 4.784296 2.599403 1.466879 1.586870 22 C 6.605625 6.170673 3.887966 2.619210 2.680166 23 C 8.505065 8.403856 6.089754 4.792485 4.887722 24 C 8.791221 8.374609 6.050664 4.834462 4.714037 25 C 10.188659 9.645298 7.335885 6.189544 5.939628 26 C 11.279563 10.864618 8.501360 7.333457 7.179663 27 C 12.569176 12.057012 9.711799 8.584762 8.345714 28 C 12.872280 12.164160 9.905723 8.852092 8.465412 29 C 11.937680 11.096353 8.932932 7.938950 7.451466 30 C 10.574498 9.793147 7.604210 6.569407 6.122314 31 C 14.267541 13.500633 11.267781 10.247350 9.819800 32 H 1.080246 3.137531 4.463038 4.870555 5.410047 33 H 3.151431 1.079547 2.875841 4.061080 4.422365 34 H 5.108212 5.452910 4.159725 2.758290 2.217392 35 H 7.335327 6.885801 6.353186 5.387906 3.813768 36 H 5.941229 4.879546 2.757250 2.175048 2.211892 37 H 9.280023 9.328447 7.031539 5.733274 5.865823 38 H 11.216785 10.979408 8.587482 7.388108 7.378012 39 H 13.423437 12.993696 10.617385 9.476412 9.294841 40 H 12.358625 11.374980 9.326562 8.418880 7.831102 41 H 9.895508 8.986459 6.908677 5.948426 5.394254 42 H 4.146856 2.666945 1.086032 2.177928 2.917048 43 H 3.903902 3.176474 1.092792 2.119447 3.567924 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445826 0.000000 19 C 2.785196 2.390213 1.354056 0.000000 20 C 2.439409 2.727568 2.345775 1.339309 0.000000 21 C 2.639384 3.742483 4.076489 3.661124 2.644172 22 C 3.099122 4.148900 4.668530 4.602324 3.857224 23 C 4.749375 5.609987 6.343027 6.641785 6.123208 24 C 4.812038 5.548897 5.977317 6.153109 5.720152 25 C 6.044961 6.596323 6.832788 7.030894 6.760237 26 C 7.159532 7.710591 8.056496 8.351824 8.087789 27 C 8.346468 8.785727 8.997229 9.293800 9.132187 28 C 8.577038 8.898494 8.883197 9.099098 9.044913 29 C 7.681646 7.962668 7.798860 7.911115 7.887527 30 C 6.375017 6.761464 6.697918 6.787539 6.657799 31 C 9.932584 10.177352 10.076609 10.295976 10.316839 32 H 5.543348 6.167465 6.857012 6.517944 5.703197 33 H 5.509008 6.107285 5.994319 4.913134 3.917123 34 H 1.082045 2.112303 3.396615 3.867165 3.430154 35 H 3.310462 2.180523 1.088827 2.160928 3.326609 36 H 3.477919 4.396149 4.395447 3.717190 2.708128 37 H 5.579912 6.385788 7.205782 7.610055 7.134664 38 H 7.260445 7.900984 8.426495 8.776695 8.433003 39 H 9.230435 9.679192 9.961592 10.309396 10.139996 40 H 8.141001 8.318562 7.968276 8.003831 8.076559 41 H 5.785520 6.132719 5.914757 5.878458 5.768455 42 H 4.309740 5.251645 5.279897 4.283595 2.976702 43 H 4.675585 5.871657 6.293831 5.559954 4.225022 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612492 2.217153 1.367518 0.000000 25 C 4.864840 3.588931 2.539680 1.475985 0.000000 26 C 6.094428 4.721532 3.027985 2.508423 1.400611 27 C 7.280157 5.974231 4.409506 3.779679 2.421948 28 C 7.451636 6.309567 5.209397 4.270352 2.794496 29 C 6.492351 5.521878 4.951073 3.765562 2.422126 30 C 5.132540 4.136923 3.769049 2.486388 1.400047 31 C 8.830012 7.727741 6.620736 5.705787 4.229946 32 H 6.294446 7.318704 9.048315 9.453615 10.879036 33 H 5.001203 6.454584 8.791358 8.601348 9.777182 34 H 2.953226 3.063150 4.299279 4.664895 5.990214 35 H 4.927738 5.331659 6.760827 6.310889 6.978324 36 H 1.085129 2.130216 4.480408 3.913759 4.952546 37 H 4.931734 3.482761 1.080095 2.211499 2.943753 38 H 6.289638 4.841264 2.736495 2.738329 2.162825 39 H 8.221079 6.865598 5.070267 4.653197 3.404458 40 H 6.952944 6.157404 5.890525 4.632890 3.404763 41 H 4.483714 3.744127 4.036344 2.679339 2.147718 42 H 2.759189 4.154245 6.486069 6.218680 7.371898 43 H 3.084105 4.121129 6.097080 6.160453 7.451747 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788394 2.425781 1.399083 0.000000 30 C 2.413166 2.788076 2.407810 1.386074 0.000000 31 C 3.720136 2.454031 1.435450 2.454274 3.720592 32 H 11.912403 13.227672 13.598416 12.713444 11.341022 33 H 11.049980 12.174071 12.166721 11.030086 9.782123 34 H 6.960225 8.220156 8.624882 7.874321 6.549024 35 H 8.154759 8.975366 8.770308 7.696521 6.727978 36 H 6.256178 7.325919 7.326724 6.256027 4.968093 37 H 2.921742 4.252277 5.282975 5.304820 4.305450 38 H 1.084244 2.131011 3.384515 3.872479 3.402053 39 H 2.146622 1.083921 2.157519 3.407777 3.871983 40 H 3.872434 3.407939 2.156919 1.084046 2.147466 41 H 3.392706 3.871345 3.392070 2.144437 1.083302 42 H 8.614351 9.736284 9.781968 8.713671 7.445607 43 H 8.521032 9.748966 10.031296 9.147559 7.829652 31 32 33 34 35 31 C 0.000000 32 H 15.006155 0.000000 33 H 13.455405 4.167124 0.000000 34 H 10.011918 5.501505 6.078286 0.000000 35 H 9.873610 7.869202 6.988257 4.191458 0.000000 36 H 8.644938 6.864172 4.862185 3.962620 5.183301 37 H 6.622866 9.745126 9.769833 5.004070 7.563933 38 H 4.583024 11.781181 11.258180 6.901606 8.593320 39 H 2.675874 14.044988 13.147183 9.023651 9.926400 40 H 2.676413 13.175457 11.214919 8.457548 7.789036 41 H 4.595966 10.706514 8.908981 6.115004 5.976090 42 H 11.090760 5.195972 2.573543 4.785750 6.274935 43 H 11.396164 4.810210 3.531665 4.753140 7.328307 36 37 38 39 40 36 H 0.000000 37 H 5.552370 0.000000 38 H 6.594257 2.277088 0.000000 39 H 8.315507 4.704978 2.453543 0.000000 40 H 6.586462 6.322731 4.956491 4.303143 0.000000 41 H 4.189486 4.778079 4.296356 4.955255 2.475165 42 H 2.492102 7.491422 8.827474 10.691493 8.992155 43 H 3.229750 6.972883 8.524514 10.600700 9.604209 41 42 43 41 H 0.000000 42 H 6.651872 0.000000 43 H 7.229762 1.775678 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257301 0.0643114 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3897091229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3555665588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2862 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2498 1745. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452157 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002677 -0.000007246 0.000028057 2 9 0.000003718 -0.000000422 0.000000225 3 9 -0.000004262 -0.000000784 -0.000001190 4 8 0.000006536 -0.000002579 0.000008819 5 1 -0.000001795 0.000000868 -0.000002878 6 7 0.000000207 0.000002266 0.000000962 7 7 -0.000010261 0.000006921 0.000000545 8 7 0.000009770 -0.000007340 0.000001110 9 7 -0.000006667 0.000012561 -0.000003685 10 7 0.009137146 -0.013147678 -0.029214011 11 6 0.000000167 0.000001287 0.000000204 12 6 0.000004689 0.000000323 -0.000000376 13 6 0.000004906 -0.000001892 0.000012259 14 6 -0.000025120 0.000005757 -0.000040348 15 6 0.000003987 0.000011643 0.000030892 16 6 -0.000001119 -0.000005793 -0.000006416 17 6 -0.000000054 -0.000005174 -0.000006613 18 6 -0.000002130 0.000004306 -0.000003252 19 6 -0.000002093 -0.000008392 -0.000000849 20 6 -0.000000215 0.000011333 -0.000000425 21 6 0.000010423 -0.000009979 0.000007169 22 6 -0.000009403 0.000026487 0.000021696 23 6 -0.000006195 -0.000018117 -0.000009682 24 6 0.000011801 0.000021770 0.000010541 25 6 0.000016766 -0.000033616 -0.000075223 26 6 -0.000040174 -0.000006124 0.000131948 27 6 -0.000047036 -0.000356897 -0.000055398 28 6 -0.000226740 0.000319193 0.000721854 29 6 0.000144121 0.000218248 -0.000255316 30 6 -0.000027988 0.000097974 0.000086461 31 6 -0.008943209 0.012863045 0.028589396 32 1 0.000000639 0.000001591 -0.000000035 33 1 -0.000001785 0.000002992 -0.000000138 34 1 -0.000002370 0.000000487 0.000006459 35 1 -0.000000611 -0.000002619 0.000004643 36 1 0.000011283 -0.000009966 0.000001099 37 1 -0.000000909 -0.000003674 -0.000001154 38 1 -0.000003108 0.000008929 0.000016022 39 1 0.000006554 0.000001695 -0.000009776 40 1 -0.000002179 -0.000011522 -0.000005380 41 1 -0.000002341 0.000005835 0.000013610 42 1 -0.000007980 0.000006373 -0.000004986 43 1 0.000005709 0.000007930 0.000003158 ------------------------------------------------------------------- Cartesian Forces: Max 0.029214011 RMS 0.004104822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313366 RMS 0.002169232 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329774 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98238 -0.00000 0.00000 -0.00000 -0.00000 2.98238 R22 2.77200 -0.00000 0.00000 -0.00000 -0.00000 2.77200 R23 2.78934 0.00000 0.00000 0.00001 0.00001 2.78934 R24 2.77219 0.00000 0.00000 0.00001 0.00001 2.77219 R25 2.99875 -0.00001 0.00000 -0.00001 -0.00001 2.99874 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55880 -0.00000 0.00000 -0.00000 -0.00000 2.55879 R30 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53093 -0.00000 0.00000 -0.00001 -0.00001 2.53092 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79170 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86638 0.00000 0.00000 0.00000 0.00000 1.86638 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A7 2.27732 0.00000 0.00000 0.00000 0.00000 2.27732 A8 1.94938 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96298 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11370 0.00000 0.00000 0.00001 0.00001 2.11370 A25 2.11391 -0.00000 0.00000 -0.00000 -0.00000 2.11391 A26 2.02328 -0.00000 0.00000 -0.00001 -0.00001 2.02327 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08465 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11423 0.00000 0.00000 0.00001 0.00001 2.11424 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A43 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A44 2.19301 -0.00001 0.00000 -0.00001 -0.00001 2.19300 A45 2.02669 0.00000 0.00000 0.00000 0.00000 2.02670 A46 2.12882 -0.00001 0.00000 -0.00001 -0.00001 2.12881 A47 1.92571 0.00000 0.00000 0.00001 0.00001 1.92572 A48 1.94698 0.00000 0.00000 0.00001 0.00001 1.94699 A49 1.99232 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19524 -0.00001 0.00000 -0.00002 -0.00002 2.19523 A51 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08014 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A77 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D5 -0.84823 -0.00001 0.00000 -0.00001 -0.00001 -0.84824 D6 1.67874 0.00000 0.00000 0.00000 0.00000 1.67875 D7 2.90065 -0.00000 0.00000 -0.00000 -0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D11 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D14 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D17 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D18 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D19 0.02069 0.00000 0.00000 0.00000 0.00000 0.02069 D20 -0.84299 0.00001 0.00000 0.00001 0.00001 -0.84298 D21 -2.99748 0.00001 0.00000 0.00001 0.00001 -2.99747 D22 1.21280 0.00001 0.00000 0.00001 0.00001 1.21281 D23 2.26982 0.00000 0.00000 0.00001 0.00001 2.26982 D24 0.11532 0.00000 0.00000 0.00001 0.00001 0.11533 D25 -1.95759 0.00000 0.00000 0.00000 0.00000 -1.95758 D26 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D27 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17851 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30523 -0.00001 0.00000 -0.00001 -0.00001 -1.30524 D32 -2.61126 -0.00000 0.00000 -0.00001 -0.00001 -2.61127 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99292 D34 0.80652 -0.00001 0.00000 -0.00001 -0.00001 0.80651 D35 -0.49951 -0.00001 0.00000 -0.00001 -0.00001 -0.49952 D36 -0.89583 0.00000 0.00000 0.00000 0.00000 -0.89582 D37 2.90362 -0.00000 0.00000 -0.00001 -0.00001 2.90361 D38 1.59759 -0.00000 0.00000 -0.00001 -0.00001 1.59758 D39 -0.03287 -0.00000 0.00000 -0.00001 -0.00001 -0.03288 D40 -2.58430 -0.00000 0.00000 -0.00000 -0.00000 -2.58430 D41 2.44117 0.00000 0.00000 0.00000 0.00000 2.44117 D42 -0.11026 0.00001 0.00000 0.00001 0.00001 -0.11025 D43 0.08237 -0.00000 0.00000 -0.00001 -0.00001 0.08236 D44 2.67919 -0.00000 0.00000 -0.00001 -0.00001 2.67918 D45 -2.39976 0.00000 0.00000 0.00000 0.00000 -2.39976 D46 0.19705 0.00000 0.00000 0.00000 0.00000 0.19706 D47 -2.87306 0.00000 0.00000 0.00000 0.00000 -2.87305 D48 0.28446 0.00000 0.00000 0.00000 0.00000 0.28447 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90584 0.00000 0.00000 0.00000 0.00000 2.90584 D51 2.31262 0.00000 0.00000 0.00001 0.00001 2.31262 D52 -0.81305 0.00000 0.00000 0.00001 0.00001 -0.81304 D53 0.01623 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D54 3.06272 -0.00000 0.00000 -0.00001 -0.00001 3.06272 D55 -2.55532 0.00000 0.00000 0.00000 0.00000 -2.55531 D56 0.49118 0.00000 0.00000 0.00000 0.00000 0.49118 D57 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D58 -2.06710 -0.00000 0.00000 -0.00000 -0.00000 -2.06710 D59 -0.23747 0.00000 0.00000 0.00000 0.00000 -0.23747 D60 -2.57418 -0.00000 0.00000 -0.00000 -0.00000 -2.57418 D61 2.28060 0.00000 0.00000 0.00000 0.00000 2.28060 D62 -0.05611 -0.00000 0.00000 -0.00000 -0.00000 -0.05611 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20726 -0.00000 0.00000 -0.00000 -0.00000 -0.20727 D65 -0.02920 -0.00000 0.00000 -0.00000 -0.00000 -0.02920 D66 2.91824 -0.00000 0.00000 -0.00000 -0.00000 2.91823 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45759 0.00000 0.00000 0.00000 0.00000 0.45759 D69 0.48151 0.00000 0.00000 0.00000 0.00000 0.48151 D70 -2.49339 0.00000 0.00000 0.00001 0.00001 -2.49339 D71 -0.24876 -0.00000 0.00000 -0.00000 -0.00000 -0.24876 D72 2.71513 -0.00000 0.00000 -0.00000 -0.00000 2.71512 D73 2.79712 -0.00000 0.00000 -0.00000 -0.00000 2.79711 D74 -0.24654 -0.00000 0.00000 -0.00000 -0.00000 -0.24654 D75 -0.05534 0.00001 0.00000 0.00002 0.00002 -0.05532 D76 3.06972 0.00001 0.00000 0.00002 0.00002 3.06974 D77 1.28201 0.00001 0.00000 0.00001 0.00001 1.28203 D78 -1.87611 0.00001 0.00000 0.00001 0.00001 -1.87610 D79 -2.67301 0.00001 0.00000 0.00002 0.00002 -2.67299 D80 0.45205 0.00001 0.00000 0.00002 0.00002 0.45207 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D83 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12280 D84 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D85 -2.95965 0.00001 0.00000 0.00001 0.00001 -2.95964 D86 0.18257 0.00001 0.00000 0.00001 0.00001 0.18258 D87 0.19209 0.00001 0.00000 0.00001 0.00001 0.19211 D88 -2.94887 0.00001 0.00000 0.00001 0.00001 -2.94886 D89 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13225 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D97 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D100 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D103 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D105 0.00328 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044215 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.229595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723554 5.242943 7.313487 2 9 0 -1.080046 8.008795 3.877378 3 9 0 3.941165 9.709998 4.072434 4 8 0 3.115529 5.632791 4.852000 5 1 0 3.284872 5.417846 3.913032 6 7 0 5.204154 7.490461 0.929609 7 7 0 4.351429 6.050246 2.436321 8 7 0 4.957194 7.086515 3.064160 9 7 0 2.066346 7.505487 8.474860 10 7 0 -0.530151 9.405628 15.367169 11 6 0 4.523492 6.341510 1.159464 12 6 0 5.454602 7.932399 2.151459 13 6 0 4.960959 7.155838 4.515418 14 6 0 3.562878 6.916969 5.055934 15 6 0 2.448444 8.029867 4.954795 16 6 0 1.092445 7.556225 4.614685 17 6 0 0.152990 8.429963 4.204000 18 6 0 0.392928 9.848953 4.342975 19 6 0 1.682013 10.263031 4.326722 20 6 0 2.690502 9.393765 4.471863 21 6 0 3.117427 7.539049 6.307461 22 6 0 2.336279 6.872861 7.369740 23 6 0 1.064127 5.467046 8.879732 24 6 0 1.344685 6.721289 9.346937 25 6 0 0.942653 7.282519 10.651457 26 6 0 0.401180 6.472567 11.657796 27 6 0 0.017842 7.014623 12.873780 28 6 0 0.178306 8.386465 13.102122 29 6 0 0.724646 9.205552 12.107835 30 6 0 1.102331 8.652093 10.894594 31 6 0 -0.215187 8.952632 14.360499 32 1 0 4.145125 5.701863 0.375486 33 1 0 5.978635 8.838184 2.416724 34 1 0 0.857270 6.504607 4.712735 35 1 0 -0.448595 10.486126 4.610171 36 1 0 3.761608 8.312896 6.712054 37 1 0 0.506029 4.674989 9.356994 38 1 0 0.284696 5.405912 11.502089 39 1 0 -0.399209 6.380241 13.647405 40 1 0 0.849549 10.267394 12.286795 41 1 0 1.525599 9.280233 10.120117 42 1 0 5.360451 8.121803 4.810006 43 1 0 5.604253 6.365828 4.910706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226562 0.000000 3 F 5.947840 5.305157 0.000000 4 O 2.854556 4.919160 4.232377 0.000000 5 H 3.745851 5.076100 4.344962 0.978029 0.000000 6 N 7.610506 6.960544 4.049547 4.816476 4.108551 7 N 5.598590 5.950922 4.029760 2.745400 1.928250 8 N 5.649067 6.161184 2.988577 2.949816 2.510319 9 N 2.566203 5.593741 5.268413 4.211044 5.162686 10 N 9.341784 11.587442 12.151393 11.751343 12.714325 11 C 6.849708 6.447211 4.491237 4.014905 3.157447 12 C 6.913785 6.759160 3.023324 4.248809 3.759500 13 C 4.687125 6.134197 2.785668 2.416314 2.488525 14 C 3.358872 4.913025 2.985194 1.375072 1.905487 15 C 3.722343 3.689378 2.414460 2.490289 2.933860 16 C 3.610139 2.338409 3.612199 2.801569 3.141929 17 C 4.721512 1.343294 4.000759 4.125617 4.355020 18 C 5.640021 2.402626 3.561248 5.044570 5.308757 19 C 5.841556 3.593390 2.339718 4.875450 5.120167 20 C 5.122416 4.060613 1.350446 3.803956 4.058756 21 C 2.868288 4.872857 3.222873 2.398372 3.203253 22 C 1.742191 5.015796 4.636510 2.912734 3.868556 23 C 1.714115 6.006788 7.027809 4.523090 5.440794 24 C 2.542433 6.119890 6.595034 4.952289 5.915286 25 C 3.988950 7.106823 7.626748 6.409110 7.373559 26 C 4.704644 8.067771 8.974975 7.375078 8.331236 27 C 6.079899 9.117510 10.006059 8.709425 9.670481 28 C 6.765931 9.317831 9.871480 9.180116 10.144104 29 C 6.299672 8.510556 8.669956 8.433747 9.383831 30 C 4.983227 7.376850 7.464584 7.048553 7.997878 31 C 8.196395 10.560995 11.121742 10.607854 11.571287 32 H 7.362776 6.699820 5.456571 4.593911 3.651702 33 H 7.416856 7.255781 2.766354 4.939887 4.603695 34 H 3.017640 2.591061 4.493876 2.424705 2.777377 35 H 6.286264 2.659490 4.490159 6.026303 6.333422 36 H 3.733630 5.618671 2.991944 3.325685 4.055011 37 H 2.445581 6.607275 8.067097 5.293567 6.157153 38 H 4.431846 8.171520 9.332454 7.231098 8.160575 39 H 6.776289 9.928200 11.027520 9.501116 10.452592 40 H 7.123397 8.918682 8.794573 9.049331 9.978418 41 H 4.920982 6.883147 6.526418 6.601876 7.519373 42 H 5.270889 6.508653 2.254052 3.352107 3.524766 43 H 4.700430 6.960384 3.827798 2.595098 2.696953 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186429 1.354617 0.000000 9 N 8.171713 6.618405 6.148839 0.000000 10 N 15.652260 14.223053 13.669428 7.606329 0.000000 11 C 1.355073 1.320910 2.090693 7.804321 15.387885 12 C 1.323236 2.200145 1.340133 7.186650 14.582271 13 C 3.609591 2.432387 1.452918 4.917136 12.368279 14 C 4.477637 2.869737 2.437217 3.778230 11.369603 15 C 4.907852 3.725984 3.279975 3.579362 10.917064 16 C 5.521799 4.199312 4.190589 3.981458 11.030368 17 C 6.092501 5.139517 5.117076 4.770307 11.226528 18 C 6.353066 5.808204 5.486251 5.036331 11.071651 19 C 5.624322 5.333569 4.734039 4.995880 11.292487 20 C 4.742213 4.252204 3.527453 4.469805 11.361357 21 C 5.768716 4.327242 3.756132 2.409049 9.943201 22 C 7.076823 5.392230 5.045083 1.301680 8.865112 23 C 9.189041 7.256998 7.183281 2.307293 7.755062 24 C 9.291853 7.566202 7.256507 1.377054 6.853020 25 C 10.616872 8.979238 8.586154 2.459670 5.377237 26 C 11.798249 10.040838 9.746014 3.737751 4.819717 27 C 13.030253 11.342423 10.983216 4.877275 3.497740 28 C 13.199699 11.688978 11.193227 5.074679 2.582835 29 C 12.163892 10.800357 10.207490 4.229526 3.498257 30 C 10.838601 9.427016 8.867170 2.845899 4.820450 31 C 14.556648 13.094420 12.563566 6.476138 1.147951 32 H 2.151204 2.100232 3.131403 8.554195 16.134641 33 H 2.151207 3.228123 2.128581 7.333696 14.505182 34 H 5.846311 4.194956 4.457106 4.076421 11.129142 35 H 7.380658 6.887880 6.570392 5.490443 10.811435 36 H 6.016146 4.873332 4.029959 2.575521 9.722359 37 H 10.050875 8.035805 8.076391 3.350294 7.718472 38 H 11.845833 9.956989 9.790573 4.092261 5.621436 39 H 13.941758 12.180553 11.882548 5.839551 3.482484 40 H 12.476362 11.272947 10.585260 4.862054 3.483521 41 H 10.059845 8.801071 8.147071 2.479718 5.636789 42 H 3.934527 3.308150 2.069400 4.966099 12.157347 43 H 4.156202 2.791369 2.085140 5.149641 12.498356 11 12 13 14 15 11 C 0.000000 12 C 2.093311 0.000000 13 C 3.480939 2.536737 0.000000 14 C 4.054184 3.611882 1.517843 0.000000 15 C 4.643372 4.111590 2.696240 1.578205 0.000000 16 C 5.018582 5.023684 3.890445 2.589669 1.476057 17 C 5.721200 5.706802 4.983668 3.826523 2.448036 18 C 6.284780 5.839217 5.305612 4.376462 2.812214 19 C 5.786523 4.939235 4.521255 3.907113 2.443136 20 C 4.862932 3.893599 3.188290 2.690112 1.466982 21 C 5.469277 4.784293 2.599400 1.466878 1.586866 22 C 6.605585 6.170657 3.887952 2.619196 2.680150 23 C 8.504965 8.403802 6.089708 4.792438 4.887690 24 C 8.791118 8.374550 6.050607 4.834395 4.713976 25 C 10.188515 9.645206 7.335790 6.189434 5.939520 26 C 11.279433 10.864558 8.501295 7.333377 7.179603 27 C 12.568977 12.056900 9.711672 8.584611 8.345591 28 C 12.872046 12.163983 9.905539 8.851887 8.465202 29 C 11.937370 11.096072 8.932663 7.938671 7.451155 30 C 10.574304 9.792989 7.604057 6.569239 6.122124 31 C 14.266757 13.499927 11.267057 10.246591 9.819048 32 H 1.080246 3.137532 4.463034 4.870532 5.410027 33 H 3.151432 1.079547 2.875842 4.061080 4.422377 34 H 5.108182 5.452906 4.159724 2.758286 2.217396 35 H 7.335317 6.885819 6.353194 5.387903 3.813766 36 H 5.941219 4.879552 2.757251 2.175049 2.211891 37 H 9.279914 9.328389 7.031492 5.733230 5.865795 38 H 11.216623 10.979314 8.587389 7.388010 7.377941 39 H 13.423232 12.993578 10.617256 9.476264 9.294723 40 H 12.358314 11.374697 9.326295 8.418602 7.830787 41 H 9.895289 8.986279 6.908502 5.948233 5.394035 42 H 4.146854 2.666947 1.086032 2.177929 2.917053 43 H 3.903902 3.176474 1.092792 2.119448 3.567926 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412416 1.445827 0.000000 19 C 2.785195 2.390211 1.354055 0.000000 20 C 2.439413 2.727569 2.345773 1.339305 0.000000 21 C 2.639381 3.742480 4.076487 3.661122 2.644174 22 C 3.099102 4.148882 4.668516 4.602312 3.857217 23 C 4.749325 5.609947 6.343010 6.641773 6.123195 24 C 4.811959 5.548828 5.977270 6.153071 5.720113 25 C 6.044830 6.596203 6.832695 7.030816 6.760157 26 C 7.159440 7.710517 8.056467 8.351814 8.087770 27 C 8.346302 8.785587 8.997152 9.293752 9.132122 28 C 8.576802 8.898264 8.882994 9.098917 9.044731 29 C 7.681332 7.962345 7.798529 7.910786 7.887210 30 C 6.374816 6.761260 6.697719 6.787348 6.657615 31 C 9.931804 10.176600 10.075910 10.295299 10.316140 32 H 5.543313 6.167431 6.856990 6.517932 5.703190 33 H 5.509020 6.107302 5.994349 4.913170 3.917153 34 H 1.082045 2.112302 3.396614 3.867164 3.430159 35 H 3.310460 2.180524 1.088827 2.160926 3.326606 36 H 3.477921 4.396153 4.395453 3.717196 2.708136 37 H 5.579866 6.385751 7.205767 7.610045 7.134654 38 H 7.260347 7.900907 8.426460 8.776673 8.432968 39 H 9.230276 9.679058 9.961519 10.309349 10.139931 40 H 8.140682 8.318228 7.967927 8.003485 8.076230 41 H 5.785292 6.132491 5.914537 5.878246 5.768245 42 H 4.309746 5.251654 5.279910 4.283612 2.976720 43 H 4.675584 5.871657 6.293837 5.559964 4.225037 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612445 2.217102 1.367522 0.000000 25 C 4.864746 3.588828 2.539627 1.475935 0.000000 26 C 6.094380 4.721470 3.027905 2.508413 1.400690 27 C 7.280042 5.974087 4.409323 3.779575 2.421934 28 C 7.451441 6.309363 5.209248 4.270208 2.794402 29 C 6.492070 5.521627 4.950992 3.765445 2.422111 30 C 5.132375 4.136774 3.769038 2.486359 1.400123 31 C 8.829267 7.726975 6.620027 5.705077 4.229286 32 H 6.294421 7.318657 9.048198 9.453498 10.878873 33 H 5.001209 6.454580 8.791326 8.601312 9.777118 34 H 2.953223 3.063128 4.299207 4.664799 5.990063 35 H 4.927734 5.331644 6.760816 6.310848 6.978238 36 H 1.085128 2.130214 4.480412 3.913737 4.952483 37 H 4.931724 3.482763 1.080097 2.211513 2.943720 38 H 6.289579 4.841203 2.736423 2.738334 2.162899 39 H 8.220970 6.865468 5.070107 4.653118 3.404468 40 H 6.952667 6.157163 5.890455 4.632795 3.404773 41 H 4.483523 3.743957 4.036323 2.679315 2.147792 42 H 2.759191 4.154240 6.486047 6.218646 7.371831 43 H 3.084101 4.121114 6.097025 6.160390 7.451648 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788615 2.426193 1.399284 0.000000 30 C 2.413384 2.788297 2.407812 1.385972 0.000000 31 C 3.719574 2.453673 1.434884 2.453925 3.720036 32 H 11.912247 13.227440 13.598162 12.713125 11.340815 33 H 11.049957 12.174007 12.166577 11.029823 9.781986 34 H 6.960095 8.219940 8.624627 7.874021 6.548827 35 H 8.154741 8.975307 8.770109 7.696190 6.727780 36 H 6.256169 7.325857 7.326557 6.255752 4.967943 37 H 2.921638 4.252058 5.282844 5.304802 4.305479 38 H 1.084235 2.130892 3.384542 3.872692 3.402244 39 H 2.146553 1.083913 2.157728 3.408182 3.872196 40 H 3.872646 3.408344 2.157132 1.084037 2.147398 41 H 3.392899 3.871561 3.392105 2.144325 1.083296 42 H 8.614324 9.736210 9.781813 8.713410 7.445469 43 H 8.520950 9.748819 10.031110 9.147309 7.829510 31 32 33 34 35 31 C 0.000000 32 H 15.005346 0.000000 33 H 13.454749 4.167124 0.000000 34 H 10.011110 5.501465 6.078291 0.000000 35 H 9.872941 7.869180 6.988290 4.191455 0.000000 36 H 8.644239 6.864158 4.862200 3.962620 5.183304 37 H 6.622193 9.744998 9.769798 5.004000 7.563924 38 H 4.582533 11.780993 11.258121 6.901471 8.593301 39 H 2.675736 14.044750 13.147112 9.023443 9.926345 40 H 2.676287 13.175135 11.214653 8.457246 7.788683 41 H 4.595487 10.706282 8.908826 6.114780 5.975878 42 H 11.090083 5.195969 2.573548 4.785752 6.274948 43 H 11.395438 4.810211 3.531664 4.753135 7.328311 36 37 38 39 40 36 H 0.000000 37 H 5.552376 0.000000 38 H 6.594233 2.276987 0.000000 39 H 8.315446 4.704781 2.453451 0.000000 40 H 6.586189 6.322716 4.956695 4.303558 0.000000 41 H 4.189316 4.778091 4.296516 4.955462 2.475081 42 H 2.492108 7.491399 8.827419 10.691414 8.991895 43 H 3.229748 6.972826 8.524403 10.600550 9.603963 41 42 43 41 H 0.000000 42 H 6.651716 0.000000 43 H 7.229601 1.775677 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258125 0.0643685 0.0619961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2614536291 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2273008184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3254. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2424 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3254. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2655 2494. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464427 A.U. after 11 cycles NFock= 11 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 0.000024506 -0.000001500 -0.000016643 2 9 -0.000003372 -0.000002700 -0.000001944 3 9 0.000000634 0.000001167 -0.000002004 4 8 0.000010774 -0.000003763 -0.000000280 5 1 -0.000001985 0.000003442 0.000000815 6 7 -0.000000405 0.000001902 -0.000001106 7 7 -0.000008264 0.000008205 -0.000001512 8 7 0.000011623 -0.000007239 -0.000000981 9 7 -0.000006131 -0.000006390 -0.000002540 10 7 -0.008286596 0.011919685 0.026490779 11 6 0.000000682 0.000002081 -0.000000371 12 6 0.000003964 -0.000001283 0.000000810 13 6 0.000001016 -0.000001318 0.000012335 14 6 -0.000023046 0.000005602 -0.000030949 15 6 -0.000000278 0.000021111 0.000019941 16 6 0.000004944 -0.000003946 -0.000006984 17 6 0.000004413 0.000000826 -0.000003679 18 6 -0.000004055 -0.000001525 -0.000003524 19 6 -0.000002298 0.000002951 -0.000000392 20 6 -0.000003594 -0.000005472 0.000001129 21 6 0.000011967 -0.000017081 0.000005482 22 6 -0.000004905 -0.000012790 -0.000023145 23 6 -0.000002210 0.000018762 0.000003796 24 6 -0.000002628 -0.000023746 -0.000006395 25 6 -0.000020402 0.000030434 0.000065884 26 6 0.000059417 -0.000000984 -0.000111043 27 6 0.000035951 0.000322231 0.000047345 28 6 0.000205930 -0.000292474 -0.000654121 29 6 -0.000127546 -0.000200704 0.000233497 30 6 0.000001780 -0.000086099 -0.000087075 31 6 0.008108058 -0.011668347 -0.025923891 32 1 0.000000676 0.000001573 -0.000000196 33 1 -0.000001781 0.000002961 0.000000053 34 1 -0.000001149 0.000000674 0.000008700 35 1 -0.000001418 -0.000001855 0.000003707 36 1 0.000012140 -0.000008147 -0.000001549 37 1 0.000000480 0.000003006 -0.000000512 38 1 0.000005870 -0.000010613 -0.000014794 39 1 -0.000002546 -0.000005159 0.000009616 40 1 -0.000001714 0.000008739 0.000004828 41 1 0.000004048 -0.000006987 -0.000010811 42 1 -0.000008348 0.000007060 -0.000005133 43 1 0.000005798 0.000007710 0.000002857 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490779 RMS 0.003722200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208140 RMS 0.001967032 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329688 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98238 -0.00000 0.00000 -0.00000 -0.00000 2.98237 R22 2.77200 0.00000 0.00000 0.00001 0.00001 2.77200 R23 2.78934 -0.00000 0.00000 -0.00000 -0.00000 2.78934 R24 2.77219 -0.00000 0.00000 -0.00000 -0.00000 2.77219 R25 2.99874 0.00000 0.00000 0.00001 0.00001 2.99875 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73222 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55879 0.00000 0.00000 0.00000 0.00000 2.55879 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53092 0.00000 0.00000 0.00001 0.00001 2.53093 R32 2.79170 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58424 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86638 -0.00000 0.00000 -0.00000 -0.00000 1.86638 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09510 0.00000 0.00000 0.00001 0.00001 2.09511 A7 2.27732 -0.00000 0.00000 -0.00000 -0.00000 2.27732 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89055 A17 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96298 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00350 0.00000 0.00000 0.00001 0.00001 2.00350 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11370 -0.00000 0.00000 -0.00000 -0.00000 2.11370 A25 2.11391 -0.00000 0.00000 -0.00001 -0.00001 2.11390 A26 2.02327 0.00000 0.00000 0.00000 0.00000 2.02328 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11424 -0.00000 0.00000 -0.00000 -0.00000 2.11423 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A43 2.11164 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.19300 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02670 -0.00001 0.00000 -0.00001 -0.00001 2.02669 A46 2.12881 0.00000 0.00000 0.00000 0.00000 2.12882 A47 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A48 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19523 0.00001 0.00000 0.00002 0.00002 2.19524 A51 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20788 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11821 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07699 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14161 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12371 D5 -0.84824 -0.00000 0.00000 -0.00001 -0.00001 -0.84825 D6 1.67875 -0.00000 0.00000 -0.00000 -0.00000 1.67874 D7 2.90065 0.00000 0.00000 0.00000 0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D11 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D14 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D17 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D18 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D19 0.02069 0.00000 0.00000 0.00000 0.00000 0.02069 D20 -0.84298 0.00001 0.00000 0.00001 0.00001 -0.84297 D21 -2.99747 0.00001 0.00000 0.00001 0.00001 -2.99746 D22 1.21281 0.00001 0.00000 0.00001 0.00001 1.21282 D23 2.26982 0.00000 0.00000 0.00000 0.00000 2.26983 D24 0.11533 0.00000 0.00000 0.00001 0.00001 0.11534 D25 -1.95758 0.00000 0.00000 0.00001 0.00001 -1.95757 D26 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D27 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13050 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D30 1.17852 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30524 -0.00000 0.00000 -0.00001 -0.00001 -1.30524 D32 -2.61127 -0.00000 0.00000 -0.00000 -0.00000 -2.61127 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99292 D34 0.80651 -0.00000 0.00000 -0.00001 -0.00001 0.80651 D35 -0.49952 -0.00000 0.00000 -0.00001 -0.00001 -0.49952 D36 -0.89582 -0.00000 0.00000 -0.00000 -0.00000 -0.89582 D37 2.90361 -0.00000 0.00000 -0.00001 -0.00001 2.90360 D38 1.59758 -0.00000 0.00000 -0.00001 -0.00001 1.59757 D39 -0.03288 0.00000 0.00000 0.00000 0.00000 -0.03288 D40 -2.58430 0.00000 0.00000 0.00001 0.00001 -2.58429 D41 2.44117 0.00000 0.00000 0.00001 0.00001 2.44118 D42 -0.11025 0.00001 0.00000 0.00001 0.00001 -0.11024 D43 0.08236 -0.00001 0.00000 -0.00001 -0.00001 0.08235 D44 2.67918 -0.00000 0.00000 -0.00001 -0.00001 2.67917 D45 -2.39976 -0.00000 0.00000 -0.00000 -0.00000 -2.39976 D46 0.19706 0.00000 0.00000 0.00000 0.00000 0.19706 D47 -2.87305 0.00000 0.00000 0.00001 0.00001 -2.87305 D48 0.28447 0.00001 0.00000 0.00001 0.00001 0.28447 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90584 0.00000 0.00000 0.00000 0.00000 2.90584 D51 2.31262 0.00000 0.00000 0.00000 0.00000 2.31263 D52 -0.81304 0.00000 0.00000 0.00001 0.00001 -0.81304 D53 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D54 3.06272 -0.00000 0.00000 -0.00000 -0.00000 3.06272 D55 -2.55531 0.00000 0.00000 0.00000 0.00000 -2.55531 D56 0.49118 0.00000 0.00000 0.00000 0.00000 0.49118 D57 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D58 -2.06710 -0.00000 0.00000 -0.00000 -0.00000 -2.06710 D59 -0.23747 -0.00000 0.00000 -0.00001 -0.00001 -0.23748 D60 -2.57418 -0.00000 0.00000 -0.00001 -0.00001 -2.57419 D61 2.28060 -0.00000 0.00000 -0.00001 -0.00001 2.28060 D62 -0.05611 -0.00000 0.00000 -0.00000 -0.00000 -0.05611 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20727 -0.00000 0.00000 -0.00000 -0.00000 -0.20727 D65 -0.02920 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91823 -0.00000 0.00000 -0.00000 -0.00000 2.91823 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45759 0.00000 0.00000 0.00000 0.00000 0.45759 D69 0.48151 0.00000 0.00000 0.00000 0.00000 0.48152 D70 -2.49339 0.00000 0.00000 0.00000 0.00000 -2.49338 D71 -0.24876 0.00000 0.00000 0.00000 0.00000 -0.24876 D72 2.71512 -0.00000 0.00000 -0.00000 -0.00000 2.71512 D73 2.79711 -0.00000 0.00000 -0.00000 -0.00000 2.79711 D74 -0.24654 -0.00000 0.00000 -0.00000 -0.00000 -0.24654 D75 -0.05532 0.00001 0.00000 0.00002 0.00002 -0.05530 D76 3.06974 0.00001 0.00000 0.00002 0.00002 3.06976 D77 1.28203 0.00001 0.00000 0.00002 0.00002 1.28205 D78 -1.87610 0.00001 0.00000 0.00002 0.00002 -1.87608 D79 -2.67299 0.00001 0.00000 0.00002 0.00002 -2.67297 D80 0.45207 0.00001 0.00000 0.00002 0.00002 0.45209 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13919 0.00000 0.00000 0.00000 0.00000 3.13920 D83 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12280 D84 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 D85 -2.95964 0.00001 0.00000 0.00002 0.00002 -2.95962 D86 0.18258 0.00001 0.00000 0.00002 0.00002 0.18260 D87 0.19211 0.00001 0.00000 0.00002 0.00002 0.19213 D88 -2.94886 0.00001 0.00000 0.00002 0.00002 -2.94884 D89 -3.13225 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D97 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D100 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D103 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D104 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044166 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.910676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723741 5.242611 7.312755 2 9 0 -1.079857 8.008709 3.876775 3 9 0 3.941360 9.709886 4.071975 4 8 0 3.115730 5.632631 4.851230 5 1 0 3.285075 5.417766 3.912245 6 7 0 5.204402 7.490637 0.928997 7 7 0 4.351653 6.050296 2.435574 8 7 0 4.957408 7.086511 3.063512 9 7 0 2.066514 7.505086 8.474256 10 7 0 -0.537444 9.415560 15.390540 11 6 0 4.523737 6.341668 1.158744 12 6 0 5.454829 7.932472 2.150890 13 6 0 4.961150 7.155718 4.514778 14 6 0 3.563065 6.916797 5.055265 15 6 0 2.448631 8.029698 4.954210 16 6 0 1.092634 7.556084 4.614060 17 6 0 0.153180 8.429853 4.203434 18 6 0 0.393119 9.848832 4.342514 19 6 0 1.682205 10.262910 4.326297 20 6 0 2.690693 9.393629 4.471379 21 6 0 3.117610 7.538777 6.306844 22 6 0 2.336459 6.872516 7.369083 23 6 0 1.064308 5.466650 8.879035 24 6 0 1.344850 6.720861 9.346323 25 6 0 0.942802 7.282041 10.650917 26 6 0 0.401380 6.472129 11.657207 27 6 0 0.018035 7.014236 12.873286 28 6 0 0.178421 8.385869 13.101732 29 6 0 0.724662 9.204854 12.107591 30 6 0 1.102407 8.651520 10.894194 31 6 0 -0.215227 8.952181 14.360639 32 1 0 4.145382 5.702087 0.374706 33 1 0 5.978856 8.838235 2.416241 34 1 0 0.857458 6.504460 4.712036 35 1 0 -0.448404 10.485986 4.609756 36 1 0 3.761795 8.312593 6.711491 37 1 0 0.506212 4.674568 9.356255 38 1 0 0.284905 5.405468 11.501479 39 1 0 -0.398998 6.379810 13.646895 40 1 0 0.849536 10.266696 12.286629 41 1 0 1.525653 9.279756 10.119774 42 1 0 5.360629 8.121665 4.809445 43 1 0 5.604445 6.365683 4.910012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226607 0.000000 3 F 5.947860 5.305160 0.000000 4 O 2.854620 4.919172 4.232365 0.000000 5 H 3.745919 5.076109 4.344942 0.978027 0.000000 6 N 7.610584 6.960582 4.049525 4.816497 4.108574 7 N 5.598676 5.950944 4.029733 2.745422 1.928274 8 N 5.649127 6.161202 2.988553 2.949827 2.510330 9 N 2.566198 5.593757 5.268422 4.211088 5.162726 10 N 9.368942 11.612073 12.176052 11.778510 12.741478 11 C 6.849799 6.447246 4.491211 4.014930 3.157474 12 C 6.913843 6.759187 3.023302 4.248822 3.759515 13 C 4.687160 6.134199 2.785645 2.416313 2.488523 14 C 3.358910 4.913027 2.985183 1.375071 1.905483 15 C 3.722372 3.689381 2.414459 2.490292 2.933857 16 C 3.610181 2.338413 3.612196 2.801578 3.141934 17 C 4.721552 1.343298 4.000759 4.125626 4.355023 18 C 5.640050 2.402628 3.561251 5.044577 5.308756 19 C 5.841581 3.593394 2.339721 4.875452 5.120162 20 C 5.122437 4.060615 1.350449 3.803952 4.058745 21 C 2.868294 4.872863 3.222874 2.398376 3.203254 22 C 1.742178 5.015811 4.636518 2.912759 3.868578 23 C 1.714141 6.006839 7.027824 4.523173 5.440882 24 C 2.542475 6.119944 6.595065 4.952386 5.915381 25 C 3.989043 7.106912 7.626812 6.409255 7.373701 26 C 4.704744 8.067854 8.974980 7.375214 8.331375 27 C 6.080098 9.117650 10.006102 8.709646 9.670704 28 C 6.766117 9.318012 9.871638 9.180354 10.144338 29 C 6.299840 8.510780 8.670255 8.434024 9.384106 30 C 4.983314 7.376968 7.464748 7.048729 7.998050 31 C 8.197145 10.561683 11.122408 10.608655 11.572085 32 H 7.362879 6.699859 5.456544 4.593938 3.651732 33 H 7.416898 7.255804 2.766337 4.939895 4.603705 34 H 3.017689 2.591065 4.493872 2.424717 2.777390 35 H 6.286287 2.659491 4.490164 6.026310 6.333423 36 H 3.733627 5.618679 2.991942 3.325683 4.055005 37 H 2.445596 6.607330 8.067111 5.293649 6.157245 38 H 4.431950 8.171631 9.332481 7.231251 8.160738 39 H 6.776472 9.928350 11.027566 9.501333 10.452815 40 H 7.123558 8.918896 8.794882 9.049605 9.978691 41 H 4.921091 6.883261 6.526602 6.602077 7.519571 42 H 5.270908 6.508647 2.254026 3.352105 3.524764 43 H 4.700461 6.960388 3.827775 2.595096 2.696954 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171749 6.618456 6.148872 0.000000 10 N 15.678340 14.249892 13.695747 7.633184 0.000000 11 C 1.355072 1.320911 2.090694 7.804371 15.414551 12 C 1.323236 2.200143 1.340133 7.186675 14.608053 13 C 3.609594 2.432393 1.452921 4.917158 12.394499 14 C 4.477652 2.869752 2.437227 3.778260 11.396311 15 C 4.907871 3.725997 3.279985 3.579379 10.943228 16 C 5.521830 4.199334 4.190606 3.981476 11.056551 17 C 6.092528 5.139532 5.117088 4.770321 11.251664 18 C 6.353080 5.808209 5.486256 5.036337 11.095610 19 C 5.624323 5.333564 4.734036 4.995884 11.316462 20 C 4.742213 4.252196 3.527447 4.469812 11.386370 21 C 5.768730 4.327258 3.756142 2.409069 9.969718 22 C 7.076855 5.392269 5.045108 1.301700 8.892141 23 C 9.189124 7.257097 7.183348 2.307267 7.781979 24 C 9.291936 7.566305 7.256583 1.377065 6.880188 25 C 10.616990 8.979383 8.586269 2.459742 5.404355 26 C 11.798341 10.040971 9.746099 3.737759 4.845921 27 C 13.030402 11.342629 10.983364 4.877362 3.522994 28 C 13.199901 11.689212 11.193432 5.074860 2.609860 29 C 12.164192 10.800658 10.207785 4.229763 3.523502 30 C 10.838780 9.427206 8.867348 2.846034 4.846648 31 C 14.557387 13.095210 12.564314 6.476877 1.174410 32 H 2.151203 2.100232 3.131404 8.554251 16.161498 33 H 2.151207 3.228122 2.128581 7.333707 14.530242 34 H 5.846354 4.194990 4.457130 4.076440 11.155747 35 H 7.380672 6.887885 6.570396 5.490441 10.834161 36 H 6.016142 4.873334 4.029953 2.575536 9.748122 37 H 10.050965 8.035911 8.076461 3.350267 7.744599 38 H 11.845959 9.957152 9.790683 4.092261 5.646406 39 H 13.941914 12.180763 11.882698 5.839622 3.503604 40 H 12.476664 11.273248 10.585560 4.862274 3.504627 41 H 10.060046 8.801285 8.147276 2.479862 5.661783 42 H 3.934523 3.308151 2.069399 4.966106 12.182816 43 H 4.156204 2.791379 2.085141 5.149664 12.524617 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480944 2.536737 0.000000 14 C 4.054200 3.611892 1.517844 0.000000 15 C 4.643390 4.111604 2.696236 1.578203 0.000000 16 C 5.018614 5.023706 3.890445 2.589668 1.476055 17 C 5.721225 5.706821 4.983666 3.826522 2.448037 18 C 6.284791 5.839226 5.305605 4.376460 2.812215 19 C 5.786522 4.939234 4.521244 3.907110 2.443138 20 C 4.862928 3.893597 3.188276 2.690103 1.466979 21 C 5.469295 4.784301 2.599398 1.466881 1.586869 22 C 6.605626 6.170679 3.887964 2.619213 2.680161 23 C 8.505068 8.403861 6.089750 4.792487 4.887720 24 C 8.791220 8.374615 6.050665 4.834465 4.714026 25 C 10.188658 9.645305 7.335890 6.189548 5.939612 26 C 11.279564 10.864621 8.501357 7.333459 7.179653 27 C 12.569175 12.057016 9.711799 8.584764 8.345700 28 C 12.872276 12.164168 9.905732 8.852097 8.465390 29 C 11.937673 11.096365 8.932949 7.938957 7.451437 30 C 10.574492 9.793159 7.604226 6.569413 6.122286 31 C 14.267536 13.500642 11.267792 10.247355 9.819777 32 H 1.080246 3.137531 4.463039 4.870549 5.410045 33 H 3.151431 1.079547 2.875839 4.061086 4.422388 34 H 5.108227 5.452936 4.159728 2.758286 2.217393 35 H 7.335328 6.885827 6.353186 5.387901 3.813766 36 H 5.941220 4.879543 2.757237 2.175046 2.211892 37 H 9.280027 9.328453 7.031534 5.733276 5.865823 38 H 11.216787 10.979407 8.587469 7.388107 7.378009 39 H 13.423438 12.993698 10.617381 9.476413 9.294832 40 H 12.358617 11.374995 9.326586 8.418888 7.831068 41 H 9.895500 8.986474 6.908701 5.948435 5.394218 42 H 4.146853 2.666942 1.086032 2.177928 2.917044 43 H 3.903910 3.176471 1.092792 2.119447 3.567922 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445827 0.000000 19 C 2.785195 2.390211 1.354056 0.000000 20 C 2.439410 2.727568 2.345775 1.339308 0.000000 21 C 2.639383 3.742485 4.076493 3.661127 2.644175 22 C 3.099115 4.148896 4.668528 4.602322 3.857224 23 C 4.749373 5.609989 6.343031 6.641787 6.123211 24 C 4.812018 5.548877 5.977299 6.153095 5.720145 25 C 6.044931 6.596289 6.832754 7.030869 6.760223 26 C 7.159518 7.710578 8.056483 8.351812 8.087782 27 C 8.346446 8.785702 8.997204 9.293781 9.132176 28 C 8.576998 8.898443 8.883145 9.099061 9.044892 29 C 7.681591 7.962595 7.798785 7.911062 7.887499 30 C 6.374963 6.761393 6.697847 6.787489 6.657771 31 C 9.932542 10.177297 10.076552 10.295935 10.316817 32 H 5.543347 6.167458 6.857002 6.517931 5.703186 33 H 5.509037 6.107318 5.994355 4.913168 3.917152 34 H 1.082045 2.112303 3.396614 3.867164 3.430155 35 H 3.310459 2.180524 1.088827 2.160928 3.326608 36 H 3.477922 4.396157 4.395459 3.717201 2.708136 37 H 5.579913 6.385794 7.205789 7.610059 7.134669 38 H 7.260448 7.900995 8.426504 8.776698 8.433003 39 H 9.230422 9.679181 9.961580 10.309385 10.139989 40 H 8.140934 8.318470 7.968179 8.003764 8.076523 41 H 5.785450 6.132626 5.914661 5.878391 5.768418 42 H 4.309737 5.251642 5.279894 4.283592 2.976699 43 H 4.675584 5.871656 6.293831 5.559953 4.225022 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612492 2.217153 1.367518 0.000000 25 C 4.864841 3.588931 2.539680 1.475985 0.000000 26 C 6.094426 4.721530 3.027986 2.508423 1.400611 27 C 7.280156 5.974230 4.409506 3.779679 2.421948 28 C 7.451638 6.309567 5.209396 4.270352 2.794496 29 C 6.492355 5.521879 4.951070 3.765561 2.422126 30 C 5.132545 4.136925 3.769047 2.486388 1.400047 31 C 8.830014 7.727741 6.620735 5.705787 4.229946 32 H 6.294442 7.318703 9.048318 9.453612 10.879030 33 H 5.001211 6.454592 8.791364 8.601356 9.777192 34 H 2.953220 3.063136 4.299269 4.664868 5.990177 35 H 4.927738 5.331652 6.760827 6.310863 6.978277 36 H 1.085129 2.130219 4.480410 3.913767 4.952559 37 H 4.931734 3.482761 1.080095 2.211499 2.943752 38 H 6.289631 4.841260 2.736498 2.738328 2.162825 39 H 8.221076 6.865596 5.070268 4.653197 3.404458 40 H 6.952951 6.157406 5.890522 4.632891 3.404763 41 H 4.483723 3.744131 4.036341 2.679339 2.147718 42 H 2.759184 4.154242 6.486065 6.218681 7.371904 43 H 3.084095 4.121122 6.097069 6.160451 7.451753 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788394 2.425781 1.399083 0.000000 30 C 2.413166 2.788076 2.407810 1.386074 0.000000 31 C 3.720136 2.454030 1.435450 2.454275 3.720592 32 H 11.912402 13.227668 13.598406 12.713429 11.341008 33 H 11.049984 12.174077 12.166734 11.030106 9.782142 34 H 6.960204 8.220127 8.624835 7.874261 6.548965 35 H 8.154738 8.975329 8.770238 7.696422 6.727885 36 H 6.256181 7.325925 7.326740 6.256053 4.968120 37 H 2.921745 4.252278 5.282972 5.304815 4.305444 38 H 1.084244 2.131012 3.384515 3.872479 3.402053 39 H 2.146623 1.083921 2.157519 3.407777 3.871983 40 H 3.872434 3.407939 2.156919 1.084046 2.147466 41 H 3.392706 3.871345 3.392070 2.144437 1.083302 42 H 8.614346 9.736284 9.781979 8.713692 7.445627 43 H 8.521024 9.748965 10.031309 9.147585 7.829676 31 32 33 34 35 31 C 0.000000 32 H 15.006144 0.000000 33 H 13.455420 4.167123 0.000000 34 H 10.011870 5.501516 6.078315 0.000000 35 H 9.873533 7.869193 6.988295 4.191454 0.000000 36 H 8.644955 6.864162 4.862184 3.962617 5.183310 37 H 6.622863 9.745131 9.769839 5.004062 7.563936 38 H 4.583024 11.781186 11.258176 6.901603 8.593326 39 H 2.675874 14.044988 13.147185 9.023631 9.926380 40 H 2.676413 13.175437 11.214945 8.457478 7.788910 41 H 4.595966 10.706495 8.909006 6.114931 5.975969 42 H 11.090773 5.195968 2.573539 4.785749 6.274931 43 H 11.396180 4.810221 3.531656 4.753140 7.328304 36 37 38 39 40 36 H 0.000000 37 H 5.552371 0.000000 38 H 6.594249 2.277098 0.000000 39 H 8.315508 4.704981 2.453544 0.000000 40 H 6.586496 6.322725 4.956491 4.303143 0.000000 41 H 4.189526 4.778072 4.296356 4.955255 2.475165 42 H 2.492088 7.491417 8.827458 10.691487 8.992185 43 H 3.229729 6.972871 8.524492 10.600691 9.604246 41 42 43 41 H 0.000000 42 H 6.651903 0.000000 43 H 7.229799 1.775679 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257308 0.0643116 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3900955559 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3559529784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3336 363. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452158 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002690 -0.000007237 0.000028059 2 9 0.000003727 -0.000000432 0.000000184 3 9 -0.000004250 -0.000000735 -0.000001137 4 8 0.000006124 -0.000002293 0.000008207 5 1 -0.000001761 0.000000842 -0.000002874 6 7 0.000000130 0.000002309 0.000000967 7 7 -0.000009861 0.000006684 0.000000546 8 7 0.000009169 -0.000006971 0.000001126 9 7 -0.000006516 0.000012504 -0.000003618 10 7 0.009137264 -0.013147689 -0.029213974 11 6 0.000000073 0.000001344 0.000000200 12 6 0.000004731 0.000000303 -0.000000381 13 6 0.000004666 -0.000001754 0.000011511 14 6 -0.000023999 0.000005007 -0.000038423 15 6 0.000003632 0.000011413 0.000030295 16 6 -0.000001222 -0.000005545 -0.000006119 17 6 -0.000000189 -0.000005121 -0.000006357 18 6 -0.000002066 0.000004222 -0.000002998 19 6 -0.000002072 -0.000008328 -0.000000954 20 6 -0.000000017 0.000011147 -0.000000609 21 6 0.000010380 -0.000009520 0.000006494 22 6 -0.000009248 0.000026271 0.000021723 23 6 -0.000006216 -0.000018105 -0.000009695 24 6 0.000011669 0.000021814 0.000010485 25 6 0.000016842 -0.000033632 -0.000075192 26 6 -0.000040523 -0.000006062 0.000131809 27 6 -0.000046747 -0.000356945 -0.000055287 28 6 -0.000226825 0.000319216 0.000721816 29 6 0.000143915 0.000218291 -0.000255396 30 6 -0.000027619 0.000097904 0.000086606 31 6 -0.008943275 0.012863032 0.028589386 32 1 0.000000693 0.000001557 -0.000000033 33 1 -0.000001641 0.000002907 -0.000000136 34 1 -0.000002303 0.000000450 0.000006244 35 1 -0.000000634 -0.000002582 0.000004483 36 1 0.000010831 -0.000009723 0.000001350 37 1 -0.000000880 -0.000003687 -0.000001142 38 1 -0.000003038 0.000008917 0.000016050 39 1 0.000006490 0.000001705 -0.000009802 40 1 -0.000002163 -0.000011525 -0.000005373 41 1 -0.000002451 0.000005856 0.000013568 42 1 -0.000007820 0.000006255 -0.000004830 43 1 0.000005691 0.000007934 0.000003216 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213974 RMS 0.004104823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313371 RMS 0.002169232 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329775 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98237 -0.00000 0.00000 -0.00000 -0.00000 2.98237 R22 2.77200 -0.00000 0.00000 -0.00000 -0.00000 2.77200 R23 2.78934 0.00000 0.00000 0.00001 0.00001 2.78935 R24 2.77219 0.00000 0.00000 0.00001 0.00001 2.77219 R25 2.99875 -0.00001 0.00000 -0.00001 -0.00001 2.99874 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55879 -0.00000 0.00000 -0.00000 -0.00000 2.55879 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53093 -0.00000 0.00000 -0.00001 -0.00001 2.53092 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79170 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58424 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86638 0.00000 0.00000 0.00000 0.00000 1.86638 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A7 2.27732 0.00000 0.00000 0.00000 0.00000 2.27732 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11370 0.00000 0.00000 0.00001 0.00001 2.11371 A25 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A26 2.02328 -0.00000 0.00000 -0.00001 -0.00001 2.02327 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09280 0.00000 0.00000 0.00000 0.00000 2.09281 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11423 0.00000 0.00000 0.00001 0.00001 2.11424 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A43 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02669 0.00000 0.00000 0.00000 0.00000 2.02669 A46 2.12882 -0.00001 0.00000 -0.00001 -0.00001 2.12881 A47 1.92571 0.00000 0.00000 0.00001 0.00001 1.92572 A48 1.94699 0.00000 0.00000 0.00001 0.00001 1.94699 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19524 -0.00001 0.00000 -0.00002 -0.00002 2.19522 A51 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99704 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20788 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11821 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07699 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12371 -0.00000 0.00000 -0.00000 -0.00000 3.12371 D5 -0.84825 -0.00001 0.00000 -0.00001 -0.00001 -0.84825 D6 1.67874 0.00000 0.00000 0.00000 0.00000 1.67874 D7 2.90065 -0.00000 0.00000 -0.00000 -0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D11 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13292 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D14 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D17 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D18 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11927 D19 0.02069 0.00000 0.00000 0.00000 0.00000 0.02070 D20 -0.84297 0.00001 0.00000 0.00001 0.00001 -0.84295 D21 -2.99746 0.00001 0.00000 0.00001 0.00001 -2.99744 D22 1.21282 0.00001 0.00000 0.00001 0.00001 1.21283 D23 2.26983 0.00000 0.00000 0.00001 0.00001 2.26983 D24 0.11534 0.00000 0.00000 0.00001 0.00001 0.11534 D25 -1.95757 0.00000 0.00000 0.00000 0.00000 -1.95757 D26 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00361 D27 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17852 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30524 -0.00001 0.00000 -0.00001 -0.00001 -1.30525 D32 -2.61127 -0.00000 0.00000 -0.00001 -0.00001 -2.61128 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99292 D34 0.80651 -0.00001 0.00000 -0.00001 -0.00001 0.80650 D35 -0.49952 -0.00001 0.00000 -0.00001 -0.00001 -0.49953 D36 -0.89582 0.00000 0.00000 0.00000 0.00000 -0.89582 D37 2.90360 -0.00000 0.00000 -0.00001 -0.00001 2.90359 D38 1.59757 -0.00000 0.00000 -0.00001 -0.00001 1.59757 D39 -0.03288 -0.00000 0.00000 -0.00001 -0.00001 -0.03289 D40 -2.58429 -0.00000 0.00000 -0.00000 -0.00000 -2.58430 D41 2.44118 0.00000 0.00000 0.00000 0.00000 2.44118 D42 -0.11024 0.00000 0.00000 0.00001 0.00001 -0.11023 D43 0.08235 -0.00000 0.00000 -0.00001 -0.00001 0.08235 D44 2.67917 -0.00000 0.00000 -0.00000 -0.00000 2.67917 D45 -2.39976 0.00000 0.00000 0.00000 0.00000 -2.39976 D46 0.19706 0.00000 0.00000 0.00000 0.00000 0.19706 D47 -2.87305 0.00000 0.00000 0.00000 0.00000 -2.87304 D48 0.28447 0.00000 0.00000 0.00000 0.00000 0.28448 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90584 0.00000 0.00000 0.00000 0.00000 2.90584 D51 2.31263 0.00000 0.00000 0.00000 0.00000 2.31263 D52 -0.81304 0.00000 0.00000 0.00001 0.00001 -0.81303 D53 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D54 3.06272 -0.00000 0.00000 -0.00001 -0.00001 3.06271 D55 -2.55531 0.00000 0.00000 0.00000 0.00000 -2.55530 D56 0.49118 0.00000 0.00000 0.00000 0.00000 0.49118 D57 1.16959 0.00000 0.00000 0.00000 0.00000 1.16960 D58 -2.06710 -0.00000 0.00000 -0.00000 -0.00000 -2.06710 D59 -0.23748 0.00000 0.00000 0.00000 0.00000 -0.23748 D60 -2.57419 -0.00000 0.00000 -0.00000 -0.00000 -2.57419 D61 2.28060 0.00000 0.00000 0.00000 0.00000 2.28060 D62 -0.05611 -0.00000 0.00000 -0.00000 -0.00000 -0.05612 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20727 -0.00000 0.00000 -0.00000 -0.00000 -0.20727 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91823 -0.00000 0.00000 -0.00000 -0.00000 2.91822 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45759 0.00000 0.00000 0.00000 0.00000 0.45760 D69 0.48152 0.00000 0.00000 0.00000 0.00000 0.48152 D70 -2.49338 0.00000 0.00000 0.00001 0.00001 -2.49338 D71 -0.24876 -0.00000 0.00000 -0.00000 -0.00000 -0.24876 D72 2.71512 -0.00000 0.00000 -0.00000 -0.00000 2.71511 D73 2.79711 -0.00000 0.00000 -0.00000 -0.00000 2.79710 D74 -0.24654 -0.00000 0.00000 -0.00000 -0.00000 -0.24654 D75 -0.05530 0.00001 0.00000 0.00002 0.00002 -0.05528 D76 3.06976 0.00001 0.00000 0.00002 0.00002 3.06978 D77 1.28205 0.00001 0.00000 0.00001 0.00001 1.28206 D78 -1.87608 0.00001 0.00000 0.00001 0.00001 -1.87607 D79 -2.67297 0.00001 0.00000 0.00002 0.00002 -2.67295 D80 0.45209 0.00001 0.00000 0.00002 0.00002 0.45210 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D83 -3.12280 0.00000 0.00000 0.00000 0.00000 -3.12279 D84 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00905 D85 -2.95962 0.00001 0.00000 0.00001 0.00001 -2.95961 D86 0.18260 0.00001 0.00000 0.00001 0.00001 0.18261 D87 0.19213 0.00001 0.00000 0.00001 0.00001 0.19214 D88 -2.94884 0.00001 0.00000 0.00001 0.00001 -2.94883 D89 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13225 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D97 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D100 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D103 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044216 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.229474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723590 5.242925 7.313500 2 9 0 -1.080045 8.008828 3.877422 3 9 0 3.941179 9.709989 4.072431 4 8 0 3.115519 5.632786 4.851989 5 1 0 3.284845 5.417848 3.913016 6 7 0 5.204153 7.490460 0.929599 7 7 0 4.351397 6.050255 2.436303 8 7 0 4.957192 7.086503 3.064148 9 7 0 2.066353 7.505481 8.474858 10 7 0 -0.530196 9.405641 15.367142 11 6 0 4.523463 6.341525 1.159448 12 6 0 5.454616 7.932383 2.151452 13 6 0 4.960959 7.155820 4.515407 14 6 0 3.562877 6.916961 5.055924 15 6 0 2.448455 8.029869 4.954810 16 6 0 1.092448 7.556239 4.614710 17 6 0 0.152997 8.429985 4.204034 18 6 0 0.392947 9.848973 4.343014 19 6 0 1.682034 10.263040 4.326751 20 6 0 2.690519 9.393768 4.471879 21 6 0 3.117447 7.539034 6.307463 22 6 0 2.336298 6.872849 7.369743 23 6 0 1.064155 5.467033 8.879741 24 6 0 1.344698 6.721282 9.346937 25 6 0 0.942652 7.282517 10.651451 26 6 0 0.401220 6.472559 11.657807 27 6 0 0.017867 7.014620 12.873785 28 6 0 0.178280 8.386472 13.102104 29 6 0 0.724582 9.205565 12.107801 30 6 0 1.102278 8.652101 10.894565 31 6 0 -0.215224 8.952643 14.360475 32 1 0 4.145076 5.701894 0.375466 33 1 0 5.978669 8.838154 2.416722 34 1 0 0.857264 6.504624 4.712765 35 1 0 -0.448568 10.486151 4.610226 36 1 0 3.761646 8.312868 6.712053 37 1 0 0.506060 4.674975 9.357007 38 1 0 0.284778 5.405898 11.502118 39 1 0 -0.399152 6.380234 13.647423 40 1 0 0.849446 10.267414 12.286743 41 1 0 1.525518 9.280245 10.120075 42 1 0 5.360458 8.121783 4.809996 43 1 0 5.604247 6.365804 4.910692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226588 0.000000 3 F 5.947847 5.305154 0.000000 4 O 2.854557 4.919158 4.232376 0.000000 5 H 3.745852 5.076092 4.344958 0.978028 0.000000 6 N 7.610514 6.960568 4.049544 4.816481 4.108557 7 N 5.598589 5.950915 4.029745 2.745398 1.928251 8 N 5.649067 6.161195 2.988577 2.949818 2.510324 9 N 2.566203 5.593710 5.268414 4.211047 5.162687 10 N 9.341783 11.587368 12.151391 11.751345 12.714324 11 C 6.849713 6.447215 4.491222 4.014907 3.157450 12 C 6.913789 6.759186 3.023332 4.248814 3.759507 13 C 4.687116 6.134197 2.785670 2.416314 2.488530 14 C 3.358872 4.913019 2.985193 1.375072 1.905487 15 C 3.722352 3.689379 2.414460 2.490292 2.933860 16 C 3.610157 2.338409 3.612197 2.801569 3.141926 17 C 4.721536 1.343294 4.000757 4.125616 4.355013 18 C 5.640043 2.402626 3.561248 5.044571 5.308752 19 C 5.841571 3.593389 2.339718 4.875449 5.120162 20 C 5.122427 4.060614 1.350446 3.803958 4.058755 21 C 2.868286 4.872858 3.222878 2.398373 3.203253 22 C 1.742191 5.015791 4.636515 2.912736 3.868557 23 C 1.714115 6.006789 7.027814 4.523092 5.440794 24 C 2.542433 6.119865 6.595036 4.952292 5.915286 25 C 3.988950 7.106779 7.626748 6.409113 7.373559 26 C 4.704644 8.067755 8.974976 7.375080 8.331237 27 C 6.079899 9.117478 10.006059 8.709428 9.670482 28 C 6.765931 9.317766 9.871479 9.180118 10.144103 29 C 6.299671 8.510464 8.669954 8.433750 9.383829 30 C 4.983226 7.376763 7.464583 7.048555 7.997876 31 C 8.196394 10.560924 11.121740 10.607857 11.571287 32 H 7.362782 6.699815 5.456551 4.593911 3.651703 33 H 7.416860 7.255816 2.766376 4.939893 4.603702 34 H 3.017653 2.591060 4.493876 2.424706 2.777378 35 H 6.286285 2.659491 4.490159 6.026302 6.333417 36 H 3.733626 5.618678 2.991953 3.325682 4.055008 37 H 2.445581 6.607281 8.067103 5.293568 6.157154 38 H 4.431846 8.171535 9.332455 7.231099 8.160577 39 H 6.776289 9.928185 11.027520 9.501119 10.452594 40 H 7.123396 8.918567 8.794570 9.049334 9.978415 41 H 4.920981 6.883036 6.526415 6.601878 7.519370 42 H 5.270879 6.508650 2.254052 3.352107 3.524770 43 H 4.700409 6.960383 3.827799 2.595098 2.696962 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186429 1.354617 0.000000 9 N 8.171716 6.618402 6.148843 0.000000 10 N 15.652262 14.223050 13.669436 7.606330 0.000000 11 C 1.355073 1.320910 2.090693 7.804320 15.387880 12 C 1.323236 2.200145 1.340133 7.186656 14.582281 13 C 3.609591 2.432389 1.452919 4.917139 12.368291 14 C 4.477638 2.869731 2.437218 3.778233 11.369608 15 C 4.907866 3.725981 3.279985 3.579347 10.917040 16 C 5.521819 4.199308 4.190601 3.981433 11.030324 17 C 6.092521 5.139509 5.117087 4.770281 11.226470 18 C 6.353085 5.808195 5.486262 5.036306 11.071592 19 C 5.624336 5.333558 4.734048 4.995861 11.292446 20 C 4.742223 4.252195 3.527461 4.469793 11.361334 21 C 5.768720 4.327237 3.756134 2.409050 9.943203 22 C 7.076828 5.392227 5.045085 1.301680 8.865112 23 C 9.189048 7.256997 7.183282 2.307293 7.755060 24 C 9.291857 7.566200 7.256510 1.377054 6.853019 25 C 10.616875 8.979235 8.586159 2.459670 5.377237 26 C 11.798252 10.040836 9.746014 3.737749 4.819716 27 C 13.030256 11.342421 10.983218 4.877274 3.497739 28 C 13.199701 11.688975 11.193234 5.074680 2.582835 29 C 12.163895 10.800353 10.207500 4.229528 3.498257 30 C 10.838604 9.427013 8.867180 2.845903 4.820450 31 C 14.556650 13.094417 12.563573 6.476138 1.147951 32 H 2.151204 2.100232 3.131403 8.554190 16.134629 33 H 2.151207 3.228123 2.128581 7.333706 14.505197 34 H 5.846337 4.194960 4.457121 4.076390 11.129092 35 H 7.380679 6.887871 6.570403 5.490409 10.811355 36 H 6.016142 4.873321 4.029952 2.575533 9.722377 37 H 10.050882 8.035804 8.076393 3.350294 7.718468 38 H 11.845835 9.956987 9.790568 4.092257 5.621436 39 H 13.941760 12.180551 11.882548 5.839549 3.482483 40 H 12.476364 11.272944 10.585274 4.862058 3.483522 41 H 10.059848 8.801067 8.147085 2.479724 5.636789 42 H 3.934524 3.308148 2.069399 4.966102 12.157361 43 H 4.156204 2.791381 2.085141 5.149644 12.498374 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480940 2.536736 0.000000 14 C 4.054180 3.611885 1.517843 0.000000 15 C 4.643376 4.111608 2.696240 1.578203 0.000000 16 C 5.018589 5.023707 3.890447 2.589665 1.476058 17 C 5.721202 5.706826 4.983669 3.826518 2.448037 18 C 6.284780 5.839243 5.305613 4.376459 2.812214 19 C 5.786519 4.939257 4.521256 3.907109 2.443135 20 C 4.862928 3.893618 3.188292 2.690110 1.466982 21 C 5.469276 4.784298 2.599395 1.466879 1.586865 22 C 6.605586 6.170663 3.887950 2.619199 2.680145 23 C 8.504968 8.403807 6.089704 4.792440 4.887689 24 C 8.791117 8.374556 6.050608 4.834398 4.713965 25 C 10.188513 9.645213 7.335795 6.189437 5.939503 26 C 11.279433 10.864561 8.501291 7.333378 7.179594 27 C 12.568976 12.056905 9.711673 8.584613 8.345577 28 C 12.872042 12.163992 9.905548 8.851891 8.465180 29 C 11.937364 11.096084 8.932681 7.938677 7.451126 30 C 10.574298 9.793001 7.604073 6.569246 6.122096 31 C 14.266752 13.499936 11.267068 10.246596 9.819025 32 H 1.080246 3.137532 4.463035 4.870526 5.410026 33 H 3.151432 1.079547 2.875841 4.061086 4.422400 34 H 5.108197 5.452931 4.159726 2.758282 2.217397 35 H 7.335318 6.885846 6.353194 5.387898 3.813764 36 H 5.941211 4.879549 2.757239 2.175047 2.211891 37 H 9.279919 9.328394 7.031487 5.733232 5.865795 38 H 11.216625 10.979312 8.587376 7.388008 7.377938 39 H 13.423232 12.993580 10.617252 9.476266 9.294713 40 H 12.358305 11.374712 9.326319 8.418610 7.830753 41 H 9.895281 8.986295 6.908527 5.948241 5.393998 42 H 4.146852 2.666944 1.086032 2.177929 2.917050 43 H 3.903911 3.176470 1.092792 2.119448 3.567924 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412416 1.445828 0.000000 19 C 2.785193 2.390210 1.354054 0.000000 20 C 2.439414 2.727569 2.345774 1.339304 0.000000 21 C 2.639380 3.742482 4.076491 3.661125 2.644177 22 C 3.099096 4.148879 4.668514 4.602310 3.857217 23 C 4.749324 5.609950 6.343013 6.641775 6.123198 24 C 4.811939 5.548808 5.977251 6.153058 5.720106 25 C 6.044800 6.596168 6.832661 7.030792 6.760143 26 C 7.159426 7.710504 8.056454 8.351803 8.087764 27 C 8.346280 8.785562 8.997127 9.293733 9.132110 28 C 8.576762 8.898213 8.882942 9.098880 9.044710 29 C 7.681277 7.962271 7.798453 7.910734 7.887182 30 C 6.374762 6.761189 6.697647 6.787299 6.657588 31 C 9.931762 10.176545 10.075853 10.295259 10.316117 32 H 5.543313 6.167423 6.856980 6.517919 5.703180 33 H 5.509048 6.107335 5.994385 4.913205 3.917181 34 H 1.082045 2.112301 3.396613 3.867162 3.430161 35 H 3.310458 2.180524 1.088827 2.160926 3.326605 36 H 3.477923 4.396161 4.395464 3.717207 2.708144 37 H 5.579867 6.385757 7.205774 7.610050 7.134658 38 H 7.260350 7.900918 8.426470 8.776676 8.432969 39 H 9.230264 9.679047 9.961506 10.309338 10.139924 40 H 8.140615 8.318135 7.967830 8.003418 8.076194 41 H 5.785222 6.132398 5.914441 5.878179 5.768209 42 H 4.309743 5.251650 5.279908 4.283609 2.976717 43 H 4.675583 5.871656 6.293837 5.559963 4.225037 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612445 2.217102 1.367522 0.000000 25 C 4.864747 3.588828 2.539626 1.475934 0.000000 26 C 6.094378 4.721467 3.027907 2.508413 1.400690 27 C 7.280040 5.974086 4.409323 3.779575 2.421934 28 C 7.451443 6.309363 5.209247 4.270207 2.794402 29 C 6.492075 5.521628 4.950990 3.765445 2.422111 30 C 5.132380 4.136775 3.769036 2.486359 1.400123 31 C 8.829269 7.726975 6.620026 5.705076 4.229286 32 H 6.294418 7.318656 9.048200 9.453495 10.878867 33 H 5.001217 6.454588 8.791332 8.601321 9.777128 34 H 2.953218 3.063114 4.299197 4.664771 5.990026 35 H 4.927734 5.331638 6.760816 6.310822 6.978192 36 H 1.085128 2.130217 4.480413 3.913744 4.952495 37 H 4.931723 3.482764 1.080097 2.211513 2.943718 38 H 6.289573 4.841198 2.736426 2.738333 2.162899 39 H 8.220967 6.865466 5.070108 4.653118 3.404468 40 H 6.952674 6.157166 5.890452 4.632795 3.404773 41 H 4.483532 3.743961 4.036319 2.679315 2.147792 42 H 2.759186 4.154237 6.486042 6.218647 7.371837 43 H 3.084091 4.121107 6.097014 6.160389 7.451654 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788615 2.426193 1.399284 0.000000 30 C 2.413385 2.788298 2.407812 1.385972 0.000000 31 C 3.719574 2.453673 1.434884 2.453925 3.720037 32 H 11.912246 13.227437 13.598152 12.713110 11.340802 33 H 11.049961 12.174013 12.166590 11.029843 9.782005 34 H 6.960073 8.219911 8.624581 7.873960 6.548767 35 H 8.154720 8.975271 8.770039 7.696091 6.727687 36 H 6.256172 7.325863 7.326573 6.255778 4.967970 37 H 2.921641 4.252059 5.282841 5.304797 4.305473 38 H 1.084235 2.130892 3.384542 3.872693 3.402244 39 H 2.146553 1.083913 2.157728 3.408182 3.872196 40 H 3.872647 3.408344 2.157132 1.084037 2.147398 41 H 3.392899 3.871561 3.392105 2.144325 1.083296 42 H 8.614320 9.736210 9.781825 8.713432 7.445490 43 H 8.520942 9.748818 10.031124 9.147335 7.829535 31 32 33 34 35 31 C 0.000000 32 H 15.005335 0.000000 33 H 13.454763 4.167124 0.000000 34 H 10.011061 5.501476 6.078319 0.000000 35 H 9.872865 7.869172 6.988328 4.191452 0.000000 36 H 8.644256 6.864149 4.862200 3.962617 5.183313 37 H 6.622190 9.745002 9.769804 5.003993 7.563928 38 H 4.582534 11.780997 11.258117 6.901468 8.593308 39 H 2.675735 14.044750 13.147114 9.023424 9.926325 40 H 2.676287 13.175116 11.214679 8.457175 7.788556 41 H 4.595487 10.706264 8.908852 6.114707 5.975756 42 H 11.090096 5.195966 2.573544 4.785751 6.274944 43 H 11.395455 4.810222 3.531656 4.753135 7.328308 36 37 38 39 40 36 H 0.000000 37 H 5.552377 0.000000 38 H 6.594225 2.276997 0.000000 39 H 8.315447 4.704784 2.453452 0.000000 40 H 6.586223 6.322709 4.956696 4.303558 0.000000 41 H 4.189356 4.778084 4.296515 4.955462 2.475081 42 H 2.492095 7.491394 8.827404 10.691409 8.991925 43 H 3.229727 6.972814 8.524381 10.600542 9.604001 41 42 43 41 H 0.000000 42 H 6.651748 0.000000 43 H 7.229638 1.775678 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258132 0.0643687 0.0619961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2618483734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2276955495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2150 1826. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464428 A.U. after 11 cycles NFock= 11 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 0.000024487 -0.000001489 -0.000016643 2 9 -0.000003365 -0.000002709 -0.000001980 3 9 0.000000646 0.000001215 -0.000001951 4 8 0.000010378 -0.000003489 -0.000000862 5 1 -0.000001948 0.000003416 0.000000820 6 7 -0.000000474 0.000001941 -0.000001101 7 7 -0.000007885 0.000007980 -0.000001511 8 7 0.000011045 -0.000006881 -0.000000967 9 7 -0.000005986 -0.000006444 -0.000002476 10 7 -0.008286864 0.011919775 0.026490650 11 6 0.000000599 0.000002132 -0.000000374 12 6 0.000003996 -0.000001298 0.000000805 13 6 0.000000790 -0.000001189 0.000011621 14 6 -0.000021977 0.000004895 -0.000029102 15 6 -0.000000615 0.000020883 0.000019349 16 6 0.000004845 -0.000003710 -0.000006698 17 6 0.000004283 0.000000877 -0.000003432 18 6 -0.000003992 -0.000001606 -0.000003282 19 6 -0.000002277 0.000003013 -0.000000491 20 6 -0.000003407 -0.000005648 0.000000959 21 6 0.000011924 -0.000016642 0.000004849 22 6 -0.000004755 -0.000012997 -0.000023118 23 6 -0.000002228 0.000018772 0.000003784 24 6 -0.000002755 -0.000023703 -0.000006447 25 6 -0.000020330 0.000030418 0.000065912 26 6 0.000059078 -0.000000924 -0.000111178 27 6 0.000036203 0.000322189 0.000047440 28 6 0.000205862 -0.000292456 -0.000654150 29 6 -0.000127724 -0.000200666 0.000233428 30 6 0.000002141 -0.000086167 -0.000086932 31 6 0.008108364 -0.011668457 -0.025923743 32 1 0.000000727 0.000001541 -0.000000195 33 1 -0.000001643 0.000002879 0.000000055 34 1 -0.000001084 0.000000638 0.000008490 35 1 -0.000001440 -0.000001819 0.000003552 36 1 0.000011710 -0.000007913 -0.000001314 37 1 0.000000508 0.000002993 -0.000000500 38 1 0.000005938 -0.000010624 -0.000014766 39 1 -0.000002607 -0.000005149 0.000009592 40 1 -0.000001699 0.000008736 0.000004835 41 1 0.000003943 -0.000006967 -0.000010852 42 1 -0.000008192 0.000006946 -0.000004982 43 1 0.000005779 0.000007711 0.000002907 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490650 RMS 0.003722199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208137 RMS 0.001967032 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329687 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98237 -0.00000 0.00000 -0.00000 -0.00000 2.98237 R22 2.77200 0.00000 0.00000 0.00001 0.00001 2.77201 R23 2.78935 -0.00000 0.00000 -0.00000 -0.00000 2.78934 R24 2.77219 -0.00000 0.00000 -0.00000 -0.00000 2.77219 R25 2.99874 0.00000 0.00000 0.00001 0.00001 2.99875 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73222 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55879 0.00000 0.00000 0.00000 0.00000 2.55879 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53092 0.00000 0.00000 0.00001 0.00001 2.53092 R32 2.79170 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86638 -0.00000 0.00000 -0.00000 -0.00000 1.86638 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09510 0.00000 0.00000 0.00001 0.00001 2.09511 A7 2.27732 -0.00000 0.00000 -0.00000 -0.00000 2.27732 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00350 0.00000 0.00000 0.00001 0.00001 2.00351 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A25 2.11390 -0.00000 0.00000 -0.00001 -0.00001 2.11389 A26 2.02327 0.00000 0.00000 0.00000 0.00000 2.02327 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A40 2.11424 -0.00000 0.00000 -0.00000 -0.00000 2.11424 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A43 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02669 -0.00001 0.00000 -0.00001 -0.00001 2.02668 A46 2.12881 0.00000 0.00000 0.00000 0.00000 2.12881 A47 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A48 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19522 0.00001 0.00000 0.00002 0.00002 2.19524 A51 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99704 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14161 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12371 -0.00000 0.00000 -0.00000 -0.00000 3.12371 D5 -0.84825 -0.00000 0.00000 -0.00001 -0.00001 -0.84826 D6 1.67874 -0.00000 0.00000 -0.00000 -0.00000 1.67874 D7 2.90065 0.00000 0.00000 0.00000 0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D11 -3.13292 0.00000 0.00000 0.00000 0.00000 -3.13292 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D14 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D17 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D18 -3.11927 0.00000 0.00000 0.00000 0.00000 -3.11927 D19 0.02070 0.00000 0.00000 0.00000 0.00000 0.02070 D20 -0.84295 0.00001 0.00000 0.00001 0.00001 -0.84294 D21 -2.99744 0.00001 0.00000 0.00001 0.00001 -2.99743 D22 1.21283 0.00001 0.00000 0.00001 0.00001 1.21284 D23 2.26983 0.00000 0.00000 0.00000 0.00000 2.26984 D24 0.11534 0.00000 0.00000 0.00001 0.00001 0.11535 D25 -1.95757 0.00000 0.00000 0.00001 0.00001 -1.95756 D26 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D27 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17852 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30525 -0.00000 0.00000 -0.00001 -0.00001 -1.30526 D32 -2.61128 -0.00000 0.00000 -0.00000 -0.00000 -2.61128 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99292 D34 0.80650 -0.00000 0.00000 -0.00001 -0.00001 0.80649 D35 -0.49953 -0.00000 0.00000 -0.00001 -0.00001 -0.49954 D36 -0.89582 -0.00000 0.00000 -0.00000 -0.00000 -0.89582 D37 2.90359 -0.00000 0.00000 -0.00001 -0.00001 2.90359 D38 1.59757 -0.00000 0.00000 -0.00001 -0.00001 1.59756 D39 -0.03289 0.00000 0.00000 0.00000 0.00000 -0.03288 D40 -2.58430 0.00000 0.00000 0.00001 0.00001 -2.58429 D41 2.44118 0.00000 0.00000 0.00001 0.00001 2.44119 D42 -0.11023 0.00001 0.00000 0.00001 0.00001 -0.11022 D43 0.08235 -0.00000 0.00000 -0.00001 -0.00001 0.08234 D44 2.67917 -0.00000 0.00000 -0.00001 -0.00001 2.67916 D45 -2.39976 -0.00000 0.00000 -0.00000 -0.00000 -2.39976 D46 0.19706 0.00000 0.00000 0.00000 0.00000 0.19706 D47 -2.87304 0.00000 0.00000 0.00001 0.00001 -2.87304 D48 0.28448 0.00001 0.00000 0.00001 0.00001 0.28449 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90584 0.00000 0.00000 0.00000 0.00000 2.90585 D51 2.31263 0.00000 0.00000 0.00000 0.00000 2.31263 D52 -0.81303 0.00000 0.00000 0.00001 0.00001 -0.81303 D53 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D54 3.06271 -0.00000 0.00000 -0.00000 -0.00000 3.06271 D55 -2.55530 0.00000 0.00000 0.00000 0.00000 -2.55530 D56 0.49118 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 -0.00000 0.00000 -0.00000 -0.00000 1.16960 D58 -2.06710 -0.00000 0.00000 -0.00000 -0.00000 -2.06710 D59 -0.23748 -0.00000 0.00000 -0.00001 -0.00001 -0.23748 D60 -2.57419 -0.00000 0.00000 -0.00001 -0.00001 -2.57420 D61 2.28060 -0.00000 0.00000 -0.00001 -0.00001 2.28059 D62 -0.05612 -0.00000 0.00000 -0.00000 -0.00000 -0.05612 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20727 -0.00000 0.00000 -0.00000 -0.00000 -0.20727 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91822 -0.00000 0.00000 -0.00000 -0.00000 2.91822 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45760 0.00000 0.00000 0.00000 0.00000 0.45760 D69 0.48152 0.00000 0.00000 0.00000 0.00000 0.48152 D70 -2.49338 0.00000 0.00000 0.00000 0.00000 -2.49337 D71 -0.24876 0.00000 0.00000 0.00000 0.00000 -0.24876 D72 2.71511 -0.00000 0.00000 -0.00000 -0.00000 2.71511 D73 2.79710 -0.00000 0.00000 -0.00000 -0.00000 2.79710 D74 -0.24654 -0.00000 0.00000 -0.00000 -0.00000 -0.24654 D75 -0.05528 0.00001 0.00000 0.00002 0.00002 -0.05526 D76 3.06978 0.00001 0.00000 0.00002 0.00002 3.06979 D77 1.28206 0.00001 0.00000 0.00002 0.00002 1.28208 D78 -1.87607 0.00001 0.00000 0.00002 0.00002 -1.87605 D79 -2.67295 0.00001 0.00000 0.00002 0.00002 -2.67293 D80 0.45210 0.00001 0.00000 0.00002 0.00002 0.45212 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D83 -3.12279 0.00000 0.00000 0.00000 0.00000 -3.12279 D84 0.00905 0.00000 0.00000 0.00000 0.00000 0.00906 D85 -2.95961 0.00001 0.00000 0.00002 0.00002 -2.95959 D86 0.18261 0.00001 0.00000 0.00002 0.00002 0.18263 D87 0.19214 0.00001 0.00000 0.00002 0.00002 0.19216 D88 -2.94883 0.00001 0.00000 0.00002 0.00002 -2.94881 D89 -3.13225 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D97 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00467 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D100 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13992 D103 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D104 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044165 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.910537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723777 5.242593 7.312768 2 9 0 -1.079856 8.008743 3.876819 3 9 0 3.941374 9.709877 4.071973 4 8 0 3.115719 5.632626 4.851218 5 1 0 3.285049 5.417768 3.912230 6 7 0 5.204400 7.490637 0.928987 7 7 0 4.351621 6.050305 2.435557 8 7 0 4.957406 7.086499 3.063500 9 7 0 2.066521 7.505080 8.474254 10 7 0 -0.537490 9.415573 15.390513 11 6 0 4.523707 6.341682 1.158728 12 6 0 5.454843 7.932456 2.150883 13 6 0 4.961150 7.155701 4.514767 14 6 0 3.563064 6.916789 5.055256 15 6 0 2.448642 8.029700 4.954225 16 6 0 1.092637 7.556099 4.614086 17 6 0 0.153188 8.429876 4.203467 18 6 0 0.393138 9.848853 4.342553 19 6 0 1.682227 10.262919 4.326326 20 6 0 2.690710 9.393631 4.471395 21 6 0 3.117630 7.538763 6.306846 22 6 0 2.336478 6.872504 7.369087 23 6 0 1.064336 5.466637 8.879044 24 6 0 1.344862 6.720854 9.346324 25 6 0 0.942801 7.282039 10.650912 26 6 0 0.401420 6.472122 11.657218 27 6 0 0.018060 7.014233 12.873290 28 6 0 0.178395 8.385876 13.101714 29 6 0 0.724598 9.204867 12.107556 30 6 0 1.102354 8.651529 10.894165 31 6 0 -0.215265 8.952192 14.360616 32 1 0 4.145332 5.702118 0.374687 33 1 0 5.978890 8.838206 2.416238 34 1 0 0.857452 6.504477 4.712066 35 1 0 -0.448377 10.486011 4.609811 36 1 0 3.761833 8.312565 6.711491 37 1 0 0.506243 4.674554 9.356267 38 1 0 0.284986 5.405453 11.501507 39 1 0 -0.398941 6.379803 13.646914 40 1 0 0.849432 10.266716 12.286577 41 1 0 1.525573 9.279768 10.119733 42 1 0 5.360636 8.121645 4.809434 43 1 0 5.604440 6.365659 4.909998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226633 0.000000 3 F 5.947867 5.305157 0.000000 4 O 2.854621 4.919170 4.232364 0.000000 5 H 3.745921 5.076101 4.344938 0.978027 0.000000 6 N 7.610591 6.960605 4.049521 4.816501 4.108580 7 N 5.598675 5.950937 4.029718 2.745420 1.928274 8 N 5.649126 6.161213 2.988553 2.949829 2.510335 9 N 2.566198 5.593726 5.268423 4.211091 5.162727 10 N 9.368941 11.611998 12.176050 11.778513 12.741477 11 C 6.849804 6.447250 4.491196 4.014931 3.157477 12 C 6.913847 6.759213 3.023310 4.248826 3.759521 13 C 4.687150 6.134200 2.785647 2.416313 2.488528 14 C 3.358910 4.913022 2.985181 1.375072 1.905483 15 C 3.722381 3.689382 2.414459 2.490294 2.933858 16 C 3.610199 2.338413 3.612195 2.801578 3.141931 17 C 4.721576 1.343298 4.000756 4.125625 4.355017 18 C 5.640073 2.402629 3.561251 5.044577 5.308752 19 C 5.841596 3.593392 2.339721 4.875451 5.120157 20 C 5.122449 4.060616 1.350448 3.803953 4.058743 21 C 2.868293 4.872864 3.222880 2.398377 3.203254 22 C 1.742178 5.015806 4.636523 2.912761 3.868579 23 C 1.714141 6.006840 7.027829 4.523175 5.440882 24 C 2.542475 6.119918 6.595067 4.952388 5.915381 25 C 3.989043 7.106868 7.626813 6.409257 7.373701 26 C 4.704744 8.067837 8.974981 7.375216 8.331376 27 C 6.080097 9.117619 10.006102 8.709648 9.670704 28 C 6.766116 9.317946 9.871637 9.180356 10.144338 29 C 6.299838 8.510688 8.670253 8.434027 9.384104 30 C 4.983313 7.376880 7.464746 7.048731 7.998049 31 C 8.197144 10.561611 11.122406 10.608658 11.572084 32 H 7.362885 6.699854 5.456524 4.593938 3.651733 33 H 7.416902 7.255839 2.766359 4.939900 4.603712 34 H 3.017702 2.591065 4.493872 2.424718 2.777392 35 H 6.286308 2.659492 4.490163 6.026309 6.333418 36 H 3.733622 5.618685 2.991952 3.325680 4.055001 37 H 2.445597 6.607336 8.067117 5.293650 6.157246 38 H 4.431949 8.171646 9.332482 7.231252 8.160739 39 H 6.776472 9.928336 11.027567 9.501335 10.452816 40 H 7.123557 8.918779 8.794879 9.049608 9.978688 41 H 4.921089 6.883149 6.526599 6.602080 7.519568 42 H 5.270898 6.508644 2.254026 3.352105 3.524767 43 H 4.700439 6.960387 3.827776 2.595096 2.696964 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171753 6.618453 6.148877 0.000000 10 N 15.678342 14.249889 13.695756 7.633184 0.000000 11 C 1.355072 1.320911 2.090694 7.804369 15.414546 12 C 1.323236 2.200143 1.340133 7.186682 14.608063 13 C 3.609594 2.432394 1.452921 4.917161 12.394511 14 C 4.477653 2.869745 2.437228 3.778264 11.396316 15 C 4.907885 3.725993 3.279995 3.579364 10.943205 16 C 5.521850 4.199330 4.190618 3.981451 11.056507 17 C 6.092548 5.139524 5.117099 4.770294 11.251606 18 C 6.353098 5.808200 5.486266 5.036312 11.095550 19 C 5.624337 5.333553 4.734044 4.995865 11.316421 20 C 4.742223 4.252187 3.527455 4.469801 11.386347 21 C 5.768734 4.327254 3.756143 2.409070 9.969720 22 C 7.076860 5.392266 5.045110 1.301700 8.892141 23 C 9.189130 7.257096 7.183349 2.307267 7.781977 24 C 9.291940 7.566302 7.256586 1.377065 6.880188 25 C 10.616993 8.979380 8.586274 2.459742 5.404355 26 C 11.798344 10.040969 9.746099 3.737757 4.845921 27 C 13.030405 11.342627 10.983366 4.877360 3.522993 28 C 13.199904 11.689209 11.193438 5.074860 2.609860 29 C 12.164194 10.800654 10.207796 4.229766 3.523502 30 C 10.838783 9.427202 8.867359 2.846038 4.846649 31 C 14.557389 13.095207 12.564321 6.476877 1.174410 32 H 2.151203 2.100232 3.131404 8.554246 16.161486 33 H 2.151207 3.228122 2.128581 7.333717 14.530257 34 H 5.846380 4.194995 4.457145 4.076409 11.155697 35 H 7.380692 6.887877 6.570407 5.490408 10.834082 36 H 6.016138 4.873324 4.029947 2.575548 9.748140 37 H 10.050972 8.035910 8.076462 3.350268 7.744596 38 H 11.845961 9.957149 9.790679 4.092257 5.646406 39 H 13.941916 12.180761 11.882698 5.839620 3.503603 40 H 12.476666 11.273245 10.585574 4.862278 3.504628 41 H 10.060048 8.801281 8.147290 2.479868 5.661784 42 H 3.934520 3.308149 2.069398 4.966110 12.182831 43 H 4.156206 2.791391 2.085142 5.149667 12.524635 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480945 2.536736 0.000000 14 C 4.054196 3.611895 1.517844 0.000000 15 C 4.643393 4.111621 2.696237 1.578200 0.000000 16 C 5.018620 5.023729 3.890446 2.589664 1.476056 17 C 5.721227 5.706845 4.983666 3.826517 2.448038 18 C 6.284790 5.839251 5.305606 4.376457 2.812216 19 C 5.786518 4.939255 4.521244 3.907106 2.443137 20 C 4.862924 3.893616 3.188277 2.690101 1.466980 21 C 5.469294 4.784307 2.599394 1.466882 1.586868 22 C 6.605626 6.170685 3.887961 2.619216 2.680157 23 C 8.505071 8.403866 6.089746 4.792488 4.887719 24 C 8.791220 8.374622 6.050666 4.834467 4.714015 25 C 10.188656 9.645312 7.335895 6.189552 5.939595 26 C 11.279564 10.864624 8.501354 7.333460 7.179643 27 C 12.569174 12.057021 9.711799 8.584766 8.345687 28 C 12.872272 12.164177 9.905742 8.852101 8.465368 29 C 11.937667 11.096378 8.932967 7.938963 7.451408 30 C 10.574487 9.793171 7.604243 6.569420 6.122258 31 C 14.267532 13.500651 11.267803 10.247359 9.819754 32 H 1.080246 3.137531 4.463040 4.870543 5.410044 33 H 3.151431 1.079547 2.875838 4.061092 4.422410 34 H 5.108243 5.452962 4.159730 2.758282 2.217393 35 H 7.335329 6.885854 6.353187 5.387896 3.813765 36 H 5.941213 4.879540 2.757225 2.175044 2.211892 37 H 9.280031 9.328458 7.031529 5.733278 5.865824 38 H 11.216789 10.979405 8.587456 7.388105 7.378007 39 H 13.423438 12.993700 10.617377 9.476414 9.294822 40 H 12.358608 11.375011 9.326610 8.418896 7.831034 41 H 9.895492 8.986489 6.908726 5.948443 5.394182 42 H 4.146850 2.666938 1.086032 2.177928 2.917041 43 H 3.903919 3.176467 1.092792 2.119448 3.567920 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445827 0.000000 19 C 2.785193 2.390210 1.354055 0.000000 20 C 2.439410 2.727568 2.345776 1.339307 0.000000 21 C 2.639382 3.742487 4.076497 3.661130 2.644179 22 C 3.099108 4.148892 4.668526 4.602320 3.857225 23 C 4.749371 5.609991 6.343035 6.641789 6.123214 24 C 4.811998 5.548857 5.977280 6.153082 5.720138 25 C 6.044901 6.596253 6.832720 7.030845 6.760210 26 C 7.159504 7.710565 8.056470 8.351802 8.087776 27 C 8.346424 8.785677 8.997179 9.293762 9.132165 28 C 8.576958 8.898391 8.883092 9.099024 9.044872 29 C 7.681536 7.962521 7.798709 7.911010 7.887471 30 C 6.374908 6.761322 6.697775 6.787440 6.657744 31 C 9.932499 10.177241 10.076495 10.295895 10.316795 32 H 5.543347 6.167451 6.856992 6.517918 5.703176 33 H 5.509065 6.107351 5.994391 4.913203 3.917180 34 H 1.082045 2.112303 3.396613 3.867162 3.430156 35 H 3.310457 2.180524 1.088827 2.160927 3.326608 36 H 3.477924 4.396165 4.395470 3.717211 2.708143 37 H 5.579914 6.385800 7.205796 7.610064 7.134673 38 H 7.260452 7.901006 8.426514 8.776702 8.433004 39 H 9.230409 9.679169 9.961568 10.309375 10.139983 40 H 8.140867 8.318377 7.968082 8.003697 8.076487 41 H 5.785380 6.132532 5.914565 5.878324 5.768382 42 H 4.309735 5.251639 5.279892 4.283589 2.976697 43 H 4.675583 5.871655 6.293831 5.559952 4.225022 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612492 2.217152 1.367518 0.000000 25 C 4.864842 3.588931 2.539679 1.475985 0.000000 26 C 6.094423 4.721528 3.027987 2.508423 1.400611 27 C 7.280154 5.974228 4.409507 3.779678 2.421948 28 C 7.451639 6.309566 5.209394 4.270351 2.794496 29 C 6.492360 5.521881 4.951068 3.765561 2.422126 30 C 5.132550 4.136927 3.769044 2.486388 1.400047 31 C 8.830016 7.727741 6.620733 5.705786 4.229945 32 H 6.294439 7.318702 9.048320 9.453609 10.879024 33 H 5.001219 6.454600 8.791370 8.601365 9.777203 34 H 2.953215 3.063123 4.299258 4.664840 5.990139 35 H 4.927739 5.331646 6.760827 6.310837 6.978231 36 H 1.085129 2.130222 4.480411 3.913775 4.952571 37 H 4.931734 3.482762 1.080095 2.211498 2.943750 38 H 6.289625 4.841256 2.736502 2.738327 2.162824 39 H 8.221073 6.865594 5.070269 4.653197 3.404457 40 H 6.952958 6.157409 5.890520 4.632891 3.404763 41 H 4.483732 3.744134 4.036337 2.679339 2.147718 42 H 2.759179 4.154239 6.486061 6.218683 7.371910 43 H 3.084085 4.121115 6.097058 6.160451 7.451759 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788394 2.425782 1.399083 0.000000 30 C 2.413167 2.788076 2.407810 1.386074 0.000000 31 C 3.720136 2.454030 1.435450 2.454275 3.720592 32 H 11.912401 13.227665 13.598396 12.713414 11.340995 33 H 11.049988 12.174083 12.166747 11.030126 9.782162 34 H 6.960183 8.220097 8.624788 7.874200 6.548904 35 H 8.154717 8.975293 8.770167 7.696323 6.727793 36 H 6.256183 7.325931 7.326756 6.256079 4.968147 37 H 2.921748 4.252278 5.282969 5.304809 4.305439 38 H 1.084244 2.131012 3.384515 3.872480 3.402053 39 H 2.146623 1.083921 2.157519 3.407777 3.871983 40 H 3.872435 3.407940 2.156919 1.084046 2.147466 41 H 3.392706 3.871345 3.392070 2.144438 1.083302 42 H 8.614342 9.736285 9.781991 8.713714 7.445649 43 H 8.521017 9.748965 10.031324 9.147612 7.829701 31 32 33 34 35 31 C 0.000000 32 H 15.006133 0.000000 33 H 13.455434 4.167123 0.000000 34 H 10.011820 5.501527 6.078343 0.000000 35 H 9.873456 7.869185 6.988332 4.191451 0.000000 36 H 8.644972 6.864153 4.862185 3.962614 5.183319 37 H 6.622860 9.745134 9.769845 5.004055 7.563940 38 H 4.583025 11.781189 11.258173 6.901600 8.593333 39 H 2.675873 14.044988 13.147188 9.023611 9.926360 40 H 2.676413 13.175418 11.214971 8.457406 7.788783 41 H 4.595967 10.706477 8.909032 6.114858 5.975847 42 H 11.090787 5.195966 2.573535 4.785747 6.274927 43 H 11.396197 4.810232 3.531648 4.753140 7.328302 36 37 38 39 40 36 H 0.000000 37 H 5.552371 0.000000 38 H 6.594241 2.277109 0.000000 39 H 8.315509 4.704984 2.453545 0.000000 40 H 6.586529 6.322718 4.956492 4.303143 0.000000 41 H 4.189565 4.778065 4.296355 4.955255 2.475166 42 H 2.492076 7.491412 8.827444 10.691482 8.992216 43 H 3.229709 6.972859 8.524470 10.600683 9.604283 41 42 43 41 H 0.000000 42 H 6.651935 0.000000 43 H 7.229836 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257315 0.0643117 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3904982866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3563556960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2889. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2889. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452158 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002715 -0.000007223 0.000028055 2 9 0.000003733 -0.000000440 0.000000154 3 9 -0.000004238 -0.000000690 -0.000001085 4 8 0.000005746 -0.000002033 0.000007656 5 1 -0.000001722 0.000000815 -0.000002869 6 7 0.000000068 0.000002344 0.000000972 7 7 -0.000009503 0.000006472 0.000000548 8 7 0.000008615 -0.000006625 0.000001139 9 7 -0.000006380 0.000012452 -0.000003558 10 7 0.009137418 -0.013147720 -0.029213918 11 6 0.000000000 0.000001389 0.000000197 12 6 0.000004754 0.000000293 -0.000000385 13 6 0.000004456 -0.000001636 0.000010833 14 6 -0.000022984 0.000004344 -0.000036658 15 6 0.000003315 0.000011189 0.000029709 16 6 -0.000001316 -0.000005320 -0.000005844 17 6 -0.000000315 -0.000005071 -0.000006118 18 6 -0.000002004 0.000004142 -0.000002768 19 6 -0.000002052 -0.000008268 -0.000001048 20 6 0.000000157 0.000010980 -0.000000765 21 6 0.000010336 -0.000009103 0.000005905 22 6 -0.000009102 0.000026073 0.000021749 23 6 -0.000006230 -0.000018096 -0.000009704 24 6 0.000011547 0.000021855 0.000010434 25 6 0.000016913 -0.000033647 -0.000075163 26 6 -0.000040849 -0.000006003 0.000131679 27 6 -0.000046481 -0.000356990 -0.000055184 28 6 -0.000226895 0.000319234 0.000721785 29 6 0.000143726 0.000218330 -0.000255469 30 6 -0.000027279 0.000097840 0.000086740 31 6 -0.008943391 0.012863044 0.028589350 32 1 0.000000740 0.000001528 -0.000000032 33 1 -0.000001510 0.000002830 -0.000000135 34 1 -0.000002239 0.000000415 0.000006039 35 1 -0.000000655 -0.000002547 0.000004332 36 1 0.000010424 -0.000009499 0.000001569 37 1 -0.000000851 -0.000003700 -0.000001129 38 1 -0.000002973 0.000008906 0.000016076 39 1 0.000006432 0.000001714 -0.000009825 40 1 -0.000002147 -0.000011528 -0.000005366 41 1 -0.000002551 0.000005876 0.000013529 42 1 -0.000007668 0.000006144 -0.000004685 43 1 0.000005671 0.000007930 0.000003258 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213918 RMS 0.004104823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313375 RMS 0.002169232 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329776 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98237 -0.00000 0.00000 -0.00000 -0.00000 2.98237 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77200 R23 2.78934 0.00000 0.00000 0.00001 0.00001 2.78935 R24 2.77219 0.00000 0.00000 0.00001 0.00001 2.77220 R25 2.99875 -0.00001 0.00000 -0.00001 -0.00001 2.99874 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55879 -0.00000 0.00000 -0.00000 -0.00000 2.55879 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53092 -0.00000 0.00000 -0.00001 -0.00001 2.53092 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79170 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86638 0.00000 0.00000 0.00000 0.00000 1.86638 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A7 2.27732 0.00000 0.00000 0.00000 0.00000 2.27732 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89054 0.00000 0.00000 0.00000 0.00000 1.89055 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00351 -0.00000 0.00000 -0.00000 -0.00000 2.00351 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11371 0.00000 0.00000 0.00001 0.00001 2.11371 A25 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11389 A26 2.02327 -0.00000 0.00000 -0.00001 -0.00001 2.02327 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A30 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16491 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11424 0.00000 0.00000 0.00001 0.00001 2.11424 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10984 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02668 0.00000 0.00000 0.00000 0.00000 2.02669 A46 2.12881 -0.00001 0.00000 -0.00001 -0.00001 2.12880 A47 1.92572 0.00000 0.00000 0.00001 0.00001 1.92572 A48 1.94699 0.00000 0.00000 0.00001 0.00001 1.94700 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19524 -0.00001 0.00000 -0.00002 -0.00002 2.19522 A51 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12371 -0.00000 0.00000 -0.00000 -0.00000 3.12371 D5 -0.84826 -0.00001 0.00000 -0.00001 -0.00001 -0.84827 D6 1.67874 0.00000 0.00000 0.00000 0.00000 1.67874 D7 2.90065 -0.00000 0.00000 -0.00000 -0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00696 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13292 0.00000 0.00000 0.00000 0.00000 -3.13292 D12 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D14 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D17 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D18 -3.11927 0.00000 0.00000 0.00000 0.00000 -3.11927 D19 0.02070 0.00000 0.00000 0.00000 0.00000 0.02070 D20 -0.84294 0.00001 0.00000 0.00001 0.00001 -0.84293 D21 -2.99743 0.00001 0.00000 0.00001 0.00001 -2.99742 D22 1.21284 0.00001 0.00000 0.00001 0.00001 1.21285 D23 2.26984 0.00000 0.00000 0.00001 0.00001 2.26984 D24 0.11535 0.00000 0.00000 0.00001 0.00001 0.11536 D25 -1.95756 0.00000 0.00000 0.00000 0.00000 -1.95756 D26 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D27 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17852 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30526 -0.00000 0.00000 -0.00001 -0.00001 -1.30526 D32 -2.61128 -0.00000 0.00000 -0.00001 -0.00001 -2.61129 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99292 D34 0.80649 -0.00001 0.00000 -0.00001 -0.00001 0.80648 D35 -0.49954 -0.00001 0.00000 -0.00001 -0.00001 -0.49954 D36 -0.89582 0.00000 0.00000 0.00000 0.00000 -0.89582 D37 2.90359 -0.00000 0.00000 -0.00001 -0.00001 2.90358 D38 1.59756 -0.00000 0.00000 -0.00001 -0.00001 1.59755 D39 -0.03288 -0.00000 0.00000 -0.00001 -0.00001 -0.03289 D40 -2.58429 -0.00000 0.00000 -0.00000 -0.00000 -2.58429 D41 2.44119 0.00000 0.00000 0.00000 0.00000 2.44119 D42 -0.11022 0.00000 0.00000 0.00001 0.00001 -0.11021 D43 0.08234 -0.00000 0.00000 -0.00001 -0.00001 0.08233 D44 2.67916 -0.00000 0.00000 -0.00000 -0.00000 2.67916 D45 -2.39976 0.00000 0.00000 0.00000 0.00000 -2.39976 D46 0.19706 0.00000 0.00000 0.00000 0.00000 0.19706 D47 -2.87304 0.00000 0.00000 0.00000 0.00000 -2.87303 D48 0.28449 0.00000 0.00000 0.00000 0.00000 0.28449 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90585 0.00000 0.00000 0.00000 0.00000 2.90585 D51 2.31263 0.00000 0.00000 0.00000 0.00000 2.31264 D52 -0.81303 0.00000 0.00000 0.00001 0.00001 -0.81302 D53 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D54 3.06271 -0.00000 0.00000 -0.00001 -0.00001 3.06270 D55 -2.55530 0.00000 0.00000 0.00000 0.00000 -2.55530 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 0.00000 0.00000 0.00000 0.00000 1.16960 D58 -2.06710 -0.00000 0.00000 -0.00000 -0.00000 -2.06710 D59 -0.23748 0.00000 0.00000 0.00000 0.00000 -0.23748 D60 -2.57420 -0.00000 0.00000 -0.00000 -0.00000 -2.57420 D61 2.28059 0.00000 0.00000 0.00000 0.00000 2.28060 D62 -0.05612 -0.00000 0.00000 -0.00000 -0.00000 -0.05612 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20727 -0.00000 0.00000 -0.00000 -0.00000 -0.20727 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91822 -0.00000 0.00000 -0.00000 -0.00000 2.91822 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45760 0.00000 0.00000 0.00000 0.00000 0.45760 D69 0.48152 0.00000 0.00000 0.00000 0.00000 0.48152 D70 -2.49337 0.00000 0.00000 0.00001 0.00001 -2.49337 D71 -0.24876 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71511 -0.00000 0.00000 -0.00000 -0.00000 2.71511 D73 2.79710 -0.00000 0.00000 -0.00000 -0.00000 2.79710 D74 -0.24654 -0.00000 0.00000 -0.00000 -0.00000 -0.24654 D75 -0.05526 0.00001 0.00000 0.00002 0.00002 -0.05524 D76 3.06979 0.00001 0.00000 0.00002 0.00002 3.06981 D77 1.28208 0.00001 0.00000 0.00001 0.00001 1.28209 D78 -1.87605 0.00001 0.00000 0.00001 0.00001 -1.87604 D79 -2.67293 0.00001 0.00000 0.00002 0.00002 -2.67291 D80 0.45212 0.00001 0.00000 0.00002 0.00002 0.45214 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D83 -3.12279 0.00000 0.00000 0.00000 0.00000 -3.12279 D84 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D85 -2.95959 0.00001 0.00000 0.00001 0.00001 -2.95957 D86 0.18263 0.00001 0.00000 0.00001 0.00001 0.18264 D87 0.19216 0.00001 0.00000 0.00001 0.00001 0.19217 D88 -2.94881 0.00001 0.00000 0.00001 0.00001 -2.94879 D89 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13225 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D97 -0.00467 -0.00000 0.00000 -0.00000 -0.00000 -0.00467 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D100 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D103 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00130 0.00000 0.00000 0.00000 0.00000 0.00131 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044216 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.229365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723626 5.242906 7.313513 2 9 0 -1.080044 8.008863 3.877466 3 9 0 3.941194 9.709979 4.072429 4 8 0 3.115509 5.632781 4.851978 5 1 0 3.284819 5.417850 3.913000 6 7 0 5.204151 7.490459 0.929589 7 7 0 4.351365 6.050264 2.436286 8 7 0 4.957190 7.086491 3.064136 9 7 0 2.066361 7.505475 8.474856 10 7 0 -0.530242 9.405654 15.367115 11 6 0 4.523433 6.341539 1.159432 12 6 0 5.454630 7.932366 2.151445 13 6 0 4.960960 7.155803 4.515396 14 6 0 3.562876 6.916953 5.055915 15 6 0 2.448466 8.029872 4.954825 16 6 0 1.092452 7.556254 4.614736 17 6 0 0.153004 8.430008 4.204068 18 6 0 0.392966 9.848995 4.343053 19 6 0 1.682057 10.263049 4.326779 20 6 0 2.690536 9.393770 4.471894 21 6 0 3.117467 7.539020 6.307466 22 6 0 2.336318 6.872838 7.369748 23 6 0 1.064184 5.467019 8.879751 24 6 0 1.344711 6.721275 9.346938 25 6 0 0.942652 7.282515 10.651445 26 6 0 0.401259 6.472552 11.657819 27 6 0 0.017891 7.014618 12.873790 28 6 0 0.178254 8.386479 13.102086 29 6 0 0.724518 9.205577 12.107767 30 6 0 1.102225 8.652110 10.894536 31 6 0 -0.215262 8.952654 14.360452 32 1 0 4.145026 5.701924 0.375447 33 1 0 5.978703 8.838124 2.416720 34 1 0 0.857258 6.504641 4.712795 35 1 0 -0.448540 10.486176 4.610281 36 1 0 3.761684 8.312840 6.712054 37 1 0 0.506092 4.674960 9.357019 38 1 0 0.284859 5.405883 11.502147 39 1 0 -0.399095 6.380227 13.647442 40 1 0 0.849342 10.267434 12.286691 41 1 0 1.525437 9.280257 10.120034 42 1 0 5.360465 8.121762 4.809985 43 1 0 5.604242 6.365781 4.910678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226614 0.000000 3 F 5.947855 5.305151 0.000000 4 O 2.854557 4.919156 4.232375 0.000000 5 H 3.745853 5.076085 4.344953 0.978028 0.000000 6 N 7.610521 6.960591 4.049540 4.816485 4.108562 7 N 5.598588 5.950908 4.029729 2.745396 1.928251 8 N 5.649065 6.161206 2.988577 2.949820 2.510330 9 N 2.566204 5.593679 5.268415 4.211050 5.162688 10 N 9.341782 11.587292 12.151390 11.751348 12.714323 11 C 6.849718 6.447219 4.491208 4.014908 3.157452 12 C 6.913793 6.759212 3.023339 4.248818 3.759514 13 C 4.687106 6.134198 2.785671 2.416314 2.488535 14 C 3.358872 4.913014 2.985191 1.375073 1.905486 15 C 3.722362 3.689380 2.414461 2.490294 2.933861 16 C 3.610175 2.338409 3.612196 2.801569 3.141923 17 C 4.721559 1.343294 4.000754 4.125615 4.355007 18 C 5.640066 2.402627 3.561247 5.044571 5.308748 19 C 5.841587 3.593388 2.339718 4.875448 5.120157 20 C 5.122439 4.060614 1.350446 3.803959 4.058753 21 C 2.868285 4.872858 3.222884 2.398374 3.203254 22 C 1.742191 5.015786 4.636519 2.912738 3.868559 23 C 1.714115 6.006790 7.027819 4.523093 5.440795 24 C 2.542433 6.119840 6.595038 4.952294 5.915286 25 C 3.988949 7.106734 7.626749 6.409115 7.373559 26 C 4.704644 8.067738 8.974977 7.375082 8.331238 27 C 6.079898 9.117446 10.006059 8.709430 9.670482 28 C 6.765930 9.317700 9.871478 9.180120 10.144102 29 C 6.299670 8.510371 8.669952 8.433752 9.383827 30 C 4.983225 7.376675 7.464582 7.048558 7.997874 31 C 8.196393 10.560851 11.121739 10.607859 11.571286 32 H 7.362787 6.699810 5.456531 4.593910 3.651703 33 H 7.416863 7.255850 2.766397 4.939898 4.603710 34 H 3.017665 2.591060 4.493876 2.424708 2.777380 35 H 6.286306 2.659492 4.490159 6.026301 6.333411 36 H 3.733621 5.618685 2.991963 3.325679 4.055005 37 H 2.445582 6.607286 8.067109 5.293570 6.157155 38 H 4.431846 8.171549 9.332456 7.231100 8.160579 39 H 6.776289 9.928170 11.027521 9.501121 10.452595 40 H 7.123395 8.918450 8.794567 9.049336 9.978413 41 H 4.920979 6.882923 6.526413 6.601880 7.519367 42 H 5.270869 6.508647 2.254053 3.352107 3.524773 43 H 4.700388 6.960382 3.827800 2.595097 2.696972 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186429 1.354616 0.000000 9 N 8.171719 6.618399 6.148847 0.000000 10 N 15.652264 14.223047 13.669444 7.606330 0.000000 11 C 1.355073 1.320910 2.090693 7.804318 15.387875 12 C 1.323236 2.200144 1.340133 7.186663 14.582291 13 C 3.609591 2.432390 1.452919 4.917143 12.368303 14 C 4.477639 2.869725 2.437219 3.778237 11.369613 15 C 4.907880 3.725977 3.279995 3.579331 10.917017 16 C 5.521839 4.199305 4.190613 3.981407 11.030280 17 C 6.092540 5.139501 5.117097 4.770254 11.226412 18 C 6.353103 5.808187 5.486273 5.036281 11.071532 19 C 5.624349 5.333547 4.734056 4.995842 11.292405 20 C 4.742233 4.252186 3.527469 4.469782 11.361311 21 C 5.768723 4.327232 3.756135 2.409051 9.943206 22 C 7.076833 5.392225 5.045087 1.301680 8.865112 23 C 9.189054 7.256995 7.183283 2.307294 7.755059 24 C 9.291861 7.566197 7.256513 1.377054 6.853019 25 C 10.616878 8.979233 8.586164 2.459670 5.377236 26 C 11.798255 10.040833 9.746015 3.737746 4.819716 27 C 13.030258 11.342418 10.983220 4.877272 3.497739 28 C 13.199704 11.688971 11.193241 5.074680 2.582835 29 C 12.163897 10.800350 10.207511 4.229531 3.498257 30 C 10.838607 9.427009 8.867191 2.845906 4.820450 31 C 14.556652 13.094414 12.563581 6.476139 1.147951 32 H 2.151204 2.100232 3.131403 8.554184 16.134617 33 H 2.151207 3.228123 2.128581 7.333716 14.505213 34 H 5.846363 4.194965 4.457136 4.076359 11.129042 35 H 7.380700 6.887863 6.570413 5.490377 10.811276 36 H 6.016138 4.873311 4.029946 2.575544 9.722395 37 H 10.050889 8.035804 8.076393 3.350294 7.718465 38 H 11.845837 9.956984 9.790564 4.092252 5.621436 39 H 13.941763 12.180549 11.882548 5.839546 3.482482 40 H 12.476367 11.272940 10.585289 4.862062 3.483522 41 H 10.059850 8.801063 8.147099 2.479730 5.636790 42 H 3.934520 3.308147 2.069397 4.966106 12.157376 43 H 4.156205 2.791392 2.085142 5.149648 12.498392 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480941 2.536735 0.000000 14 C 4.054177 3.611889 1.517843 0.000000 15 C 4.643379 4.111626 2.696241 1.578200 0.000000 16 C 5.018595 5.023730 3.890448 2.589660 1.476059 17 C 5.721203 5.706850 4.983669 3.826513 2.448038 18 C 6.284779 5.839268 5.305615 4.376456 2.812215 19 C 5.786515 4.939278 4.521256 3.907106 2.443134 20 C 4.862924 3.893635 3.188293 2.690108 1.466983 21 C 5.469274 4.784304 2.599391 1.466880 1.586863 22 C 6.605587 6.170669 3.887948 2.619201 2.680141 23 C 8.504970 8.403812 6.089700 4.792441 4.887688 24 C 8.791117 8.374562 6.050609 4.834401 4.713954 25 C 10.188511 9.645220 7.335800 6.189441 5.939487 26 C 11.279433 10.864564 8.501288 7.333379 7.179584 27 C 12.568974 12.056909 9.711673 8.584615 8.345564 28 C 12.872038 12.164000 9.905558 8.851895 8.465158 29 C 11.937358 11.096097 8.932699 7.938683 7.451097 30 C 10.574292 9.793013 7.604091 6.569252 6.122068 31 C 14.266748 13.499945 11.267079 10.246600 9.819001 32 H 1.080246 3.137531 4.463036 4.870521 5.410024 33 H 3.151432 1.079547 2.875839 4.061092 4.422423 34 H 5.108212 5.452957 4.159729 2.758278 2.217397 35 H 7.335318 6.885872 6.353194 5.387894 3.813763 36 H 5.941203 4.879547 2.757227 2.175045 2.211891 37 H 9.279922 9.328399 7.031482 5.733233 5.865796 38 H 11.216627 10.979311 8.587364 7.388006 7.377935 39 H 13.423233 12.993582 10.617248 9.476266 9.294703 40 H 12.358297 11.374728 9.326343 8.418618 7.830718 41 H 9.895273 8.986310 6.908552 5.948249 5.393962 42 H 4.146849 2.666941 1.086032 2.177929 2.917046 43 H 3.903919 3.176467 1.092792 2.119448 3.567922 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412416 1.445829 0.000000 19 C 2.785191 2.390208 1.354053 0.000000 20 C 2.439414 2.727570 2.345774 1.339304 0.000000 21 C 2.639379 3.742484 4.076495 3.661128 2.644181 22 C 3.099089 4.148875 4.668512 4.602308 3.857217 23 C 4.749322 5.609952 6.343018 6.641778 6.123202 24 C 4.811919 5.548788 5.977233 6.153045 5.720099 25 C 6.044769 6.596132 6.832627 7.030768 6.760130 26 C 7.159412 7.710491 8.056441 8.351793 8.087757 27 C 8.346258 8.785537 8.997102 9.293715 9.132100 28 C 8.576721 8.898160 8.882889 9.098843 9.044690 29 C 7.681221 7.962197 7.798378 7.910682 7.887154 30 C 6.374707 6.761118 6.697575 6.787250 6.657561 31 C 9.931718 10.176488 10.075795 10.295219 10.316095 32 H 5.543313 6.167416 6.856971 6.517907 5.703170 33 H 5.509076 6.107368 5.994420 4.913238 3.917209 34 H 1.082045 2.112301 3.396613 3.867160 3.430162 35 H 3.310456 2.180525 1.088827 2.160926 3.326605 36 H 3.477926 4.396168 4.395475 3.717217 2.708151 37 H 5.579868 6.385763 7.205782 7.610055 7.134663 38 H 7.260353 7.900929 8.426479 8.776680 8.432970 39 H 9.230251 9.679035 9.961494 10.309328 10.139918 40 H 8.140547 8.318042 7.967733 8.003351 8.076159 41 H 5.785151 6.132304 5.914344 5.878113 5.768173 42 H 4.309740 5.251647 5.279906 4.283606 2.976715 43 H 4.675582 5.871655 6.293836 5.559962 4.225036 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612445 2.217101 1.367522 0.000000 25 C 4.864748 3.588827 2.539626 1.475934 0.000000 26 C 6.094375 4.721465 3.027908 2.508412 1.400690 27 C 7.280039 5.974084 4.409324 3.779574 2.421934 28 C 7.451444 6.309363 5.209245 4.270207 2.794402 29 C 6.492080 5.521630 4.950987 3.765444 2.422111 30 C 5.132385 4.136777 3.769033 2.486359 1.400123 31 C 8.829271 7.726975 6.620024 5.705076 4.229286 32 H 6.294414 7.318655 9.048202 9.453491 10.878861 33 H 5.001225 6.454596 8.791338 8.601329 9.777139 34 H 2.953212 3.063100 4.299186 4.664742 5.989988 35 H 4.927735 5.331632 6.760816 6.310796 6.978146 36 H 1.085128 2.130220 4.480415 3.913752 4.952506 37 H 4.931723 3.482764 1.080097 2.211512 2.943717 38 H 6.289566 4.841194 2.736429 2.738332 2.162899 39 H 8.220964 6.865464 5.070110 4.653118 3.404468 40 H 6.952681 6.157168 5.890449 4.632795 3.404773 41 H 4.483541 3.743964 4.036315 2.679315 2.147792 42 H 2.759181 4.154234 6.486038 6.218649 7.371843 43 H 3.084081 4.121100 6.097003 6.160389 7.451660 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788616 2.426194 1.399284 0.000000 30 C 2.413385 2.788298 2.407812 1.385972 0.000000 31 C 3.719574 2.453673 1.434884 2.453925 3.720036 32 H 11.912244 13.227433 13.598142 12.713095 11.340788 33 H 11.049965 12.174020 12.166604 11.029863 9.782025 34 H 6.960052 8.219881 8.624533 7.873899 6.548706 35 H 8.154699 8.975235 8.769969 7.695991 6.727595 36 H 6.256173 7.325869 7.326589 6.255803 4.967996 37 H 2.921644 4.252060 5.282838 5.304791 4.305468 38 H 1.084235 2.130893 3.384542 3.872693 3.402244 39 H 2.146553 1.083913 2.157728 3.408182 3.872196 40 H 3.872647 3.408344 2.157132 1.084037 2.147399 41 H 3.392899 3.871561 3.392105 2.144325 1.083296 42 H 8.614316 9.736211 9.781837 8.713454 7.445511 43 H 8.520935 9.748818 10.031138 9.147362 7.829560 31 32 33 34 35 31 C 0.000000 32 H 15.005323 0.000000 33 H 13.454778 4.167124 0.000000 34 H 10.011011 5.501487 6.078347 0.000000 35 H 9.872788 7.869164 6.988365 4.191448 0.000000 36 H 8.644273 6.864140 4.862200 3.962614 5.183322 37 H 6.622187 9.745006 9.769809 5.003985 7.563932 38 H 4.582534 11.781001 11.258114 6.901464 8.593315 39 H 2.675735 14.044749 13.147117 9.023404 9.926305 40 H 2.676287 13.175096 11.214705 8.457103 7.788428 41 H 4.595487 10.706245 8.908878 6.114633 5.975634 42 H 11.090110 5.195964 2.573541 4.785750 6.274940 43 H 11.395471 4.810233 3.531647 4.753136 7.328306 36 37 38 39 40 36 H 0.000000 37 H 5.552377 0.000000 38 H 6.594217 2.277008 0.000000 39 H 8.315448 4.704787 2.453453 0.000000 40 H 6.586256 6.322703 4.956696 4.303558 0.000000 41 H 4.189394 4.778077 4.296515 4.955462 2.475082 42 H 2.492083 7.491389 8.827389 10.691404 8.991956 43 H 3.229708 6.972802 8.524359 10.600533 9.604038 41 42 43 41 H 0.000000 42 H 6.651779 0.000000 43 H 7.229676 1.775679 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258139 0.0643689 0.0619961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2622582773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2281054403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2758 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464428 A.U. after 11 cycles NFock= 11 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 0.000024458 -0.000001475 -0.000016649 2 9 -0.000003360 -0.000002717 -0.000002006 3 9 0.000000658 0.000001259 -0.000001900 4 8 0.000010013 -0.000003241 -0.000001386 5 1 -0.000001906 0.000003389 0.000000826 6 7 -0.000000529 0.000001972 -0.000001097 7 7 -0.000007546 0.000007779 -0.000001509 8 7 0.000010510 -0.000006546 -0.000000956 9 7 -0.000005855 -0.000006493 -0.000002418 10 7 -0.008287135 0.011919865 0.026490521 11 6 0.000000534 0.000002171 -0.000000377 12 6 0.000004012 -0.000001303 0.000000801 13 6 0.000000594 -0.000001079 0.000010975 14 6 -0.000021008 0.000004270 -0.000027410 15 6 -0.000000913 0.000020661 0.000018768 16 6 0.000004756 -0.000003495 -0.000006432 17 6 0.000004160 0.000000925 -0.000003200 18 6 -0.000003931 -0.000001684 -0.000003063 19 6 -0.000002258 0.000003072 -0.000000581 20 6 -0.000003244 -0.000005807 0.000000814 21 6 0.000011881 -0.000016243 0.000004296 22 6 -0.000004613 -0.000013186 -0.000023093 23 6 -0.000002239 0.000018779 0.000003774 24 6 -0.000002872 -0.000023663 -0.000006494 25 6 -0.000020262 0.000030404 0.000065940 26 6 0.000058762 -0.000000867 -0.000111303 27 6 0.000036434 0.000322149 0.000047527 28 6 0.000205808 -0.000292443 -0.000654172 29 6 -0.000127884 -0.000200632 0.000233365 30 6 0.000002472 -0.000086231 -0.000086801 31 6 0.008108659 -0.011668561 -0.025923600 32 1 0.000000771 0.000001514 -0.000000193 33 1 -0.000001518 0.000002805 0.000000056 34 1 -0.000001021 0.000000604 0.000008288 35 1 -0.000001461 -0.000001785 0.000003405 36 1 0.000011321 -0.000007697 -0.000001109 37 1 0.000000536 0.000002980 -0.000000488 38 1 0.000006001 -0.000010635 -0.000014741 39 1 -0.000002662 -0.000005140 0.000009569 40 1 -0.000001684 0.000008733 0.000004841 41 1 0.000003847 -0.000006949 -0.000010889 42 1 -0.000008043 0.000006838 -0.000004843 43 1 0.000005757 0.000007702 0.000002942 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490521 RMS 0.003722198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208133 RMS 0.001967032 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329687 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98237 -0.00000 0.00000 -0.00000 -0.00000 2.98236 R22 2.77200 0.00000 0.00000 0.00001 0.00001 2.77201 R23 2.78935 -0.00000 0.00000 -0.00000 -0.00000 2.78934 R24 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77219 R25 2.99874 0.00000 0.00000 0.00001 0.00001 2.99874 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73222 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55879 0.00000 0.00000 0.00000 0.00000 2.55879 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53092 0.00000 0.00000 0.00001 0.00001 2.53092 R32 2.79170 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86638 -0.00000 0.00000 -0.00000 -0.00000 1.86638 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09510 0.00000 0.00000 0.00001 0.00001 2.09511 A7 2.27732 -0.00000 0.00000 -0.00000 -0.00000 2.27732 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89055 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00351 0.00000 0.00000 0.00001 0.00001 2.00351 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A25 2.11389 -0.00000 0.00000 -0.00001 -0.00001 2.11388 A26 2.02327 0.00000 0.00000 0.00000 0.00000 2.02327 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A30 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11424 -0.00000 0.00000 -0.00000 -0.00000 2.11424 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A43 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02669 -0.00001 0.00000 -0.00001 -0.00001 2.02668 A46 2.12880 0.00000 0.00000 0.00000 0.00000 2.12881 A47 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A48 1.94700 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19522 0.00001 0.00000 0.00002 0.00002 2.19524 A51 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93177 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14161 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12371 -0.00000 0.00000 -0.00000 -0.00000 3.12371 D5 -0.84827 -0.00000 0.00000 -0.00001 -0.00001 -0.84828 D6 1.67874 -0.00000 0.00000 -0.00000 -0.00000 1.67874 D7 2.90065 0.00000 0.00000 0.00000 0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13292 0.00000 0.00000 0.00000 0.00000 -3.13292 D12 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D14 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D17 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D18 -3.11927 0.00000 0.00000 0.00000 0.00000 -3.11926 D19 0.02070 0.00000 0.00000 0.00000 0.00000 0.02070 D20 -0.84293 0.00001 0.00000 0.00001 0.00001 -0.84292 D21 -2.99742 0.00001 0.00000 0.00001 0.00001 -2.99741 D22 1.21285 0.00001 0.00000 0.00001 0.00001 1.21286 D23 2.26984 0.00000 0.00000 0.00000 0.00000 2.26985 D24 0.11536 0.00000 0.00000 0.00001 0.00001 0.11536 D25 -1.95756 0.00000 0.00000 0.00001 0.00001 -1.95755 D26 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D27 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17852 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30526 -0.00000 0.00000 -0.00001 -0.00001 -1.30527 D32 -2.61129 -0.00000 0.00000 -0.00000 -0.00000 -2.61129 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99292 D34 0.80648 -0.00000 0.00000 -0.00001 -0.00001 0.80647 D35 -0.49954 -0.00000 0.00000 -0.00001 -0.00001 -0.49955 D36 -0.89582 -0.00000 0.00000 -0.00000 -0.00000 -0.89582 D37 2.90358 -0.00000 0.00000 -0.00001 -0.00001 2.90357 D38 1.59755 -0.00000 0.00000 -0.00001 -0.00001 1.59755 D39 -0.03289 0.00000 0.00000 0.00000 0.00000 -0.03289 D40 -2.58429 0.00000 0.00000 0.00001 0.00001 -2.58428 D41 2.44119 0.00000 0.00000 0.00001 0.00001 2.44120 D42 -0.11021 0.00001 0.00000 0.00001 0.00001 -0.11020 D43 0.08233 -0.00000 0.00000 -0.00001 -0.00001 0.08233 D44 2.67916 -0.00000 0.00000 -0.00001 -0.00001 2.67915 D45 -2.39976 -0.00000 0.00000 -0.00000 -0.00000 -2.39976 D46 0.19706 0.00000 0.00000 0.00000 0.00000 0.19706 D47 -2.87303 0.00000 0.00000 0.00001 0.00001 -2.87303 D48 0.28449 0.00001 0.00000 0.00001 0.00001 0.28450 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90585 0.00000 0.00000 0.00000 0.00000 2.90585 D51 2.31264 0.00000 0.00000 0.00000 0.00000 2.31264 D52 -0.81302 0.00000 0.00000 0.00001 0.00001 -0.81301 D53 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D54 3.06270 -0.00000 0.00000 -0.00000 -0.00000 3.06270 D55 -2.55530 0.00000 0.00000 0.00000 0.00000 -2.55530 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 -0.00000 0.00000 -0.00000 -0.00000 1.16960 D58 -2.06710 -0.00000 0.00000 -0.00000 -0.00000 -2.06711 D59 -0.23748 -0.00000 0.00000 -0.00001 -0.00001 -0.23749 D60 -2.57420 -0.00000 0.00000 -0.00001 -0.00001 -2.57421 D61 2.28060 -0.00000 0.00000 -0.00000 -0.00000 2.28059 D62 -0.05612 -0.00000 0.00000 -0.00000 -0.00000 -0.05612 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20727 -0.00000 0.00000 -0.00000 -0.00000 -0.20728 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91822 -0.00000 0.00000 -0.00000 -0.00000 2.91821 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45760 0.00000 0.00000 0.00000 0.00000 0.45760 D69 0.48152 0.00000 0.00000 0.00000 0.00000 0.48152 D70 -2.49337 0.00000 0.00000 0.00000 0.00000 -2.49336 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71511 -0.00000 0.00000 -0.00000 -0.00000 2.71510 D73 2.79710 -0.00000 0.00000 -0.00000 -0.00000 2.79709 D74 -0.24654 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05524 0.00001 0.00000 0.00002 0.00002 -0.05522 D76 3.06981 0.00001 0.00000 0.00001 0.00001 3.06982 D77 1.28209 0.00001 0.00000 0.00002 0.00002 1.28211 D78 -1.87604 0.00001 0.00000 0.00002 0.00002 -1.87602 D79 -2.67291 0.00001 0.00000 0.00002 0.00002 -2.67290 D80 0.45214 0.00001 0.00000 0.00002 0.00002 0.45215 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D83 -3.12279 0.00000 0.00000 0.00000 0.00000 -3.12279 D84 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D85 -2.95957 0.00001 0.00000 0.00002 0.00002 -2.95955 D86 0.18264 0.00001 0.00000 0.00002 0.00002 0.18266 D87 0.19217 0.00001 0.00000 0.00002 0.00002 0.19219 D88 -2.94879 0.00001 0.00000 0.00002 0.00002 -2.94877 D89 -3.13225 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02122 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D97 -0.00467 -0.00000 0.00000 -0.00000 -0.00000 -0.00467 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D100 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D103 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D104 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044164 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.910412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723814 5.242574 7.312782 2 9 0 -1.079855 8.008778 3.876863 3 9 0 3.941389 9.709868 4.071970 4 8 0 3.115709 5.632622 4.851207 5 1 0 3.285023 5.417770 3.912214 6 7 0 5.204398 7.490635 0.928977 7 7 0 4.351588 6.050314 2.435539 8 7 0 4.957403 7.086487 3.063488 9 7 0 2.066529 7.505075 8.474252 10 7 0 -0.537536 9.415586 15.390486 11 6 0 4.523678 6.341696 1.158712 12 6 0 5.454856 7.932439 2.150875 13 6 0 4.961150 7.155683 4.514756 14 6 0 3.563064 6.916781 5.055247 15 6 0 2.448653 8.029703 4.954241 16 6 0 1.092641 7.556114 4.614111 17 6 0 0.153195 8.429900 4.203502 18 6 0 0.393158 9.848875 4.342592 19 6 0 1.682250 10.262929 4.326354 20 6 0 2.690728 9.393634 4.471410 21 6 0 3.117651 7.538748 6.306849 22 6 0 2.336497 6.872493 7.369091 23 6 0 1.064365 5.466623 8.879054 24 6 0 1.344875 6.720847 9.346324 25 6 0 0.942801 7.282037 10.650906 26 6 0 0.401459 6.472114 11.657229 27 6 0 0.018085 7.014230 12.873295 28 6 0 0.178369 8.385882 13.101696 29 6 0 0.724533 9.204879 12.107522 30 6 0 1.102302 8.651537 10.894136 31 6 0 -0.215303 8.952203 14.360592 32 1 0 4.145283 5.702147 0.374667 33 1 0 5.978924 8.838176 2.416235 34 1 0 0.857446 6.504495 4.712097 35 1 0 -0.448349 10.486037 4.609866 36 1 0 3.761871 8.312537 6.711492 37 1 0 0.506276 4.674539 9.356280 38 1 0 0.285068 5.405438 11.501536 39 1 0 -0.398885 6.379796 13.646932 40 1 0 0.849328 10.266736 12.286525 41 1 0 1.525492 9.279780 10.119692 42 1 0 5.360643 8.121624 4.809423 43 1 0 5.604435 6.365636 4.909983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226660 0.000000 3 F 5.947875 5.305154 0.000000 4 O 2.854621 4.919168 4.232363 0.000000 5 H 3.745922 5.076094 4.344933 0.978027 0.000000 6 N 7.610598 6.960627 4.049517 4.816505 4.108585 7 N 5.598673 5.950930 4.029703 2.745417 1.928274 8 N 5.649125 6.161224 2.988553 2.949831 2.510340 9 N 2.566198 5.593695 5.268425 4.211094 5.162727 10 N 9.368940 11.611922 12.176049 11.778515 12.741476 11 C 6.849809 6.447254 4.491182 4.014932 3.157479 12 C 6.913851 6.759239 3.023316 4.248831 3.759528 13 C 4.687140 6.134200 2.785648 2.416313 2.488533 14 C 3.358910 4.913017 2.985180 1.375072 1.905482 15 C 3.722391 3.689383 2.414460 2.490297 2.933859 16 C 3.610217 2.338413 3.612193 2.801578 3.141928 17 C 4.721600 1.343297 4.000754 4.125624 4.355011 18 C 5.640096 2.402629 3.561250 5.044578 5.308747 19 C 5.841612 3.593391 2.339722 4.875450 5.120152 20 C 5.122461 4.060616 1.350448 3.803954 4.058741 21 C 2.868292 4.872865 3.222886 2.398378 3.203254 22 C 1.742178 5.015801 4.636527 2.912763 3.868580 23 C 1.714141 6.006841 7.027834 4.523176 5.440883 24 C 2.542475 6.119893 6.595070 4.952390 5.915381 25 C 3.989043 7.106823 7.626814 6.409259 7.373700 26 C 4.704743 8.067820 8.974982 7.375217 8.331377 27 C 6.080097 9.117586 10.006103 8.709650 9.670705 28 C 6.766115 9.317879 9.871637 9.180358 10.144337 29 C 6.299837 8.510594 8.670252 8.434029 9.384102 30 C 4.983312 7.376792 7.464746 7.048733 7.998046 31 C 8.197143 10.561538 11.122405 10.608660 11.572083 32 H 7.362890 6.699849 5.456505 4.593938 3.651733 33 H 7.416905 7.255873 2.766379 4.939905 4.603719 34 H 3.017714 2.591065 4.493872 2.424720 2.777393 35 H 6.286330 2.659493 4.490163 6.026308 6.333412 36 H 3.733617 5.618691 2.991962 3.325677 4.054998 37 H 2.445597 6.607341 8.067123 5.293651 6.157246 38 H 4.431949 8.171660 9.332484 7.231253 8.160741 39 H 6.776472 9.928320 11.027568 9.501337 10.452817 40 H 7.123556 8.918662 8.794877 9.049610 9.978685 41 H 4.921088 6.883036 6.526598 6.602082 7.519564 42 H 5.270888 6.508641 2.254027 3.352105 3.524770 43 H 4.700418 6.960387 3.827777 2.595096 2.696973 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171756 6.618450 6.148881 0.000000 10 N 15.678344 14.249886 13.695764 7.633185 0.000000 11 C 1.355072 1.320911 2.090694 7.804367 15.414541 12 C 1.323236 2.200143 1.340133 7.186689 14.608073 13 C 3.609594 2.432396 1.452922 4.917165 12.394524 14 C 4.477654 2.869739 2.437229 3.778267 11.396320 15 C 4.907899 3.725990 3.280005 3.579348 10.943181 16 C 5.521870 4.199327 4.190629 3.981425 11.056462 17 C 6.092567 5.139516 5.117109 4.770267 11.251547 18 C 6.353117 5.808191 5.486277 5.036287 11.095490 19 C 5.624349 5.333542 4.734052 4.995846 11.316380 20 C 4.742233 4.252178 3.527462 4.469790 11.386324 21 C 5.768738 4.327249 3.756145 2.409071 9.969722 22 C 7.076865 5.392263 5.045112 1.301700 8.892141 23 C 9.189136 7.257094 7.183350 2.307267 7.781976 24 C 9.291944 7.566300 7.256589 1.377065 6.880188 25 C 10.616996 8.979378 8.586279 2.459743 5.404355 26 C 11.798347 10.040966 9.746100 3.737754 4.845921 27 C 13.030407 11.342624 10.983369 4.877359 3.522993 28 C 13.199906 11.689206 11.193445 5.074861 2.609860 29 C 12.164196 10.800651 10.207807 4.229768 3.523503 30 C 10.838785 9.427199 8.867369 2.846041 4.846649 31 C 14.557391 13.095203 12.564329 6.476878 1.174410 32 H 2.151203 2.100232 3.131404 8.554240 16.161474 33 H 2.151207 3.228121 2.128581 7.333728 14.530273 34 H 5.846406 4.195000 4.457160 4.076377 11.155646 35 H 7.380712 6.887868 6.570417 5.490376 10.834001 36 H 6.016135 4.873314 4.029941 2.575559 9.748157 37 H 10.050979 8.035909 8.076463 3.350268 7.744593 38 H 11.845964 9.957146 9.790674 4.092252 5.646406 39 H 13.941919 12.180758 11.882698 5.839618 3.503603 40 H 12.476669 11.273241 10.585588 4.862281 3.504628 41 H 10.060051 8.801277 8.147304 2.479874 5.661784 42 H 3.934516 3.308148 2.069396 4.966114 12.182846 43 H 4.156208 2.791403 2.085143 5.149671 12.524653 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480946 2.536735 0.000000 14 C 4.054193 3.611899 1.517844 0.000000 15 C 4.643396 4.111639 2.696238 1.578198 0.000000 16 C 5.018626 5.023752 3.890447 2.589660 1.476057 17 C 5.721228 5.706869 4.983667 3.826513 2.448039 18 C 6.284790 5.839276 5.305608 4.376455 2.812217 19 C 5.786513 4.939276 4.521245 3.907102 2.443136 20 C 4.862921 3.893633 3.188278 2.690099 1.466981 21 C 5.469292 4.784312 2.599390 1.466883 1.586866 22 C 6.605627 6.170691 3.887959 2.619218 2.680152 23 C 8.505073 8.403871 6.089742 4.792490 4.887719 24 C 8.791219 8.374628 6.050668 4.834470 4.714004 25 C 10.188653 9.645319 7.335900 6.189555 5.939578 26 C 11.279563 10.864627 8.501351 7.333460 7.179633 27 C 12.569173 12.057025 9.711800 8.584768 8.345673 28 C 12.872267 12.164185 9.905752 8.852105 8.465346 29 C 11.937661 11.096390 8.932985 7.938969 7.451380 30 C 10.574481 9.793183 7.604260 6.569426 6.122229 31 C 14.267527 13.500660 11.267815 10.247364 9.819731 32 H 1.080246 3.137531 4.463041 4.870537 5.410042 33 H 3.151431 1.079547 2.875836 4.061098 4.422433 34 H 5.108258 5.452987 4.159733 2.758279 2.217394 35 H 7.335330 6.885879 6.353187 5.387892 3.813763 36 H 5.941205 4.879538 2.757214 2.175042 2.211892 37 H 9.280035 9.328463 7.031524 5.733279 5.865825 38 H 11.216791 10.979403 8.587444 7.388103 7.378004 39 H 13.423438 12.993702 10.617373 9.476415 9.294813 40 H 12.358600 11.375027 9.326635 8.418904 7.830999 41 H 9.895484 8.986505 6.908751 5.948451 5.394145 42 H 4.146848 2.666935 1.086032 2.177927 2.917037 43 H 3.903927 3.176464 1.092792 2.119448 3.567918 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445828 0.000000 19 C 2.785191 2.390208 1.354054 0.000000 20 C 2.439411 2.727568 2.345776 1.339307 0.000000 21 C 2.639380 3.742488 4.076500 3.661133 2.644182 22 C 3.099101 4.148889 4.668524 4.602319 3.857225 23 C 4.749369 5.609994 6.343039 6.641792 6.123218 24 C 4.811978 5.548836 5.977263 6.153069 5.720131 25 C 6.044870 6.596217 6.832686 7.030821 6.760196 26 C 7.159490 7.710552 8.056457 8.351791 8.087770 27 C 8.346401 8.785652 8.997154 9.293744 9.132154 28 C 8.576917 8.898339 8.883039 9.098988 9.044852 29 C 7.681480 7.962446 7.798633 7.910958 7.887443 30 C 6.374853 6.761250 6.697704 6.787391 6.657718 31 C 9.932456 10.177184 10.076437 10.295855 10.316773 32 H 5.543347 6.167444 6.856983 6.517905 5.703166 33 H 5.509093 6.107383 5.994427 4.913236 3.917208 34 H 1.082045 2.112302 3.396613 3.867160 3.430157 35 H 3.310455 2.180525 1.088827 2.160927 3.326607 36 H 3.477926 4.396172 4.395481 3.717221 2.708151 37 H 5.579916 6.385806 7.205804 7.610070 7.134678 38 H 7.260455 7.901017 8.426524 8.776706 8.433005 39 H 9.230396 9.679157 9.961555 10.309365 10.139976 40 H 8.140799 8.318283 7.967984 8.003630 8.076452 41 H 5.785309 6.132438 5.914468 5.878258 5.768347 42 H 4.309732 5.251636 5.279889 4.283586 2.976694 43 H 4.675582 5.871654 6.293830 5.559950 4.225022 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612493 2.217152 1.367518 0.000000 25 C 4.864843 3.588931 2.539678 1.475985 0.000000 26 C 6.094421 4.721525 3.027988 2.508422 1.400611 27 C 7.280153 5.974226 4.409507 3.779678 2.421948 28 C 7.451641 6.309566 5.209393 4.270351 2.794495 29 C 6.492365 5.521882 4.951066 3.765561 2.422126 30 C 5.132555 4.136929 3.769041 2.486388 1.400047 31 C 8.830018 7.727741 6.620732 5.705786 4.229945 32 H 6.294435 7.318700 9.048321 9.453606 10.879017 33 H 5.001227 6.454608 8.791376 8.601374 9.777214 34 H 2.953209 3.063109 4.299247 4.664811 5.990101 35 H 4.927739 5.331641 6.760828 6.310812 6.978186 36 H 1.085129 2.130224 4.480412 3.913782 4.952582 37 H 4.931734 3.482762 1.080095 2.211498 2.943748 38 H 6.289619 4.841251 2.736505 2.738326 2.162824 39 H 8.221070 6.865592 5.070270 4.653196 3.404457 40 H 6.952965 6.157412 5.890517 4.632891 3.404763 41 H 4.483740 3.744138 4.036333 2.679339 2.147718 42 H 2.759174 4.154237 6.486057 6.218685 7.371916 43 H 3.084076 4.121108 6.097047 6.160450 7.451766 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788394 2.425782 1.399083 0.000000 30 C 2.413167 2.788076 2.407809 1.386074 0.000000 31 C 3.720136 2.454030 1.435450 2.454275 3.720592 32 H 11.912399 13.227660 13.598386 12.713400 11.340981 33 H 11.049992 12.174090 12.166761 11.030146 9.782182 34 H 6.960161 8.220067 8.624740 7.874138 6.548844 35 H 8.154697 8.975258 8.770097 7.696224 6.727701 36 H 6.256184 7.325937 7.326771 6.256104 4.968173 37 H 2.921751 4.252279 5.282966 5.304804 4.305434 38 H 1.084244 2.131013 3.384515 3.872480 3.402053 39 H 2.146623 1.083921 2.157519 3.407777 3.871983 40 H 3.872435 3.407940 2.156919 1.084046 2.147466 41 H 3.392706 3.871346 3.392070 2.144438 1.083302 42 H 8.614338 9.736286 9.782003 8.713736 7.445670 43 H 8.521010 9.748964 10.031338 9.147639 7.829727 31 32 33 34 35 31 C 0.000000 32 H 15.006121 0.000000 33 H 13.455449 4.167123 0.000000 34 H 10.011770 5.501538 6.078371 0.000000 35 H 9.873379 7.869178 6.988369 4.191447 0.000000 36 H 8.644989 6.864145 4.862185 3.962611 5.183327 37 H 6.622857 9.745138 9.769850 5.004048 7.563945 38 H 4.583025 11.781193 11.258169 6.901596 8.593341 39 H 2.675873 14.044987 13.147190 9.023591 9.926340 40 H 2.676414 13.175399 11.214997 8.457333 7.788655 41 H 4.595967 10.706459 8.909058 6.114784 5.975725 42 H 11.090801 5.195963 2.573532 4.785746 6.274922 43 H 11.396214 4.810243 3.531639 4.753141 7.328299 36 37 38 39 40 36 H 0.000000 37 H 5.552372 0.000000 38 H 6.594233 2.277119 0.000000 39 H 8.315510 4.704987 2.453546 0.000000 40 H 6.586562 6.322712 4.956492 4.303143 0.000000 41 H 4.189604 4.778058 4.296355 4.955255 2.475166 42 H 2.492064 7.491407 8.827429 10.691477 8.992248 43 H 3.229690 6.972847 8.524448 10.600675 9.604321 41 42 43 41 H 0.000000 42 H 6.651966 0.000000 43 H 7.229874 1.775681 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257322 0.0643119 0.0619436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3909150017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3567723982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2523 1771. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3233 1110. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452159 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002749 -0.000007207 0.000028046 2 9 0.000003737 -0.000000448 0.000000132 3 9 -0.000004226 -0.000000647 -0.000001035 4 8 0.000005396 -0.000001796 0.000007162 5 1 -0.000001677 0.000000787 -0.000002861 6 7 0.000000019 0.000002372 0.000000976 7 7 -0.000009182 0.000006282 0.000000550 8 7 0.000008100 -0.000006300 0.000001148 9 7 -0.000006258 0.000012406 -0.000003503 10 7 0.009137602 -0.013147766 -0.029213845 11 6 -0.000000055 0.000001423 0.000000194 12 6 0.000004763 0.000000291 -0.000000389 13 6 0.000004274 -0.000001533 0.000010218 14 6 -0.000022062 0.000003759 -0.000035041 15 6 0.000003034 0.000010970 0.000029134 16 6 -0.000001401 -0.000005116 -0.000005588 17 6 -0.000000434 -0.000005025 -0.000005894 18 6 -0.000001945 0.000004067 -0.000002560 19 6 -0.000002033 -0.000008210 -0.000001132 20 6 0.000000310 0.000010830 -0.000000897 21 6 0.000010293 -0.000008723 0.000005390 22 6 -0.000008966 0.000025893 0.000021772 23 6 -0.000006238 -0.000018090 -0.000009712 24 6 0.000011436 0.000021892 0.000010388 25 6 0.000016980 -0.000033662 -0.000075135 26 6 -0.000041151 -0.000005949 0.000131558 27 6 -0.000046236 -0.000357033 -0.000055088 28 6 -0.000226953 0.000319249 0.000721760 29 6 0.000143554 0.000218364 -0.000255537 30 6 -0.000026967 0.000097781 0.000086863 31 6 -0.008943546 0.012863076 0.028589293 32 1 0.000000781 0.000001503 -0.000000030 33 1 -0.000001392 0.000002760 -0.000000133 34 1 -0.000002178 0.000000381 0.000005841 35 1 -0.000000676 -0.000002515 0.000004189 36 1 0.000010055 -0.000009292 0.000001759 37 1 -0.000000823 -0.000003713 -0.000001117 38 1 -0.000002913 0.000008896 0.000016101 39 1 0.000006378 0.000001723 -0.000009847 40 1 -0.000002132 -0.000011531 -0.000005360 41 1 -0.000002644 0.000005893 0.000013493 42 1 -0.000007523 0.000006040 -0.000004550 43 1 0.000005647 0.000007918 0.000003286 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213845 RMS 0.004104823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313380 RMS 0.002169233 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329776 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98236 -0.00000 0.00000 -0.00000 -0.00000 2.98236 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77200 R23 2.78934 0.00000 0.00000 0.00001 0.00001 2.78935 R24 2.77219 0.00000 0.00000 0.00001 0.00001 2.77220 R25 2.99874 -0.00001 0.00000 -0.00001 -0.00001 2.99873 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55879 -0.00000 0.00000 -0.00000 -0.00000 2.55879 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53092 -0.00000 0.00000 -0.00001 -0.00001 2.53092 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79170 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86638 0.00000 0.00000 0.00000 0.00000 1.86638 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A7 2.27732 0.00000 0.00000 0.00000 0.00000 2.27732 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92389 A16 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A17 1.90534 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00351 -0.00000 0.00000 -0.00000 -0.00000 2.00351 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11371 0.00000 0.00000 0.00001 0.00001 2.11371 A25 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A26 2.02327 -0.00000 0.00000 -0.00001 -0.00001 2.02326 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.09281 0.00000 0.00000 0.00000 0.00000 2.09282 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08363 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11424 0.00000 0.00000 0.00001 0.00001 2.11424 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10984 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02668 0.00000 0.00000 0.00000 0.00000 2.02668 A46 2.12881 -0.00001 0.00000 -0.00001 -0.00001 2.12880 A47 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A48 1.94699 0.00000 0.00000 0.00001 0.00001 1.94700 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19524 -0.00001 0.00000 -0.00002 -0.00002 2.19522 A51 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A52 1.93177 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09724 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12371 -0.00000 0.00000 -0.00000 -0.00000 3.12370 D5 -0.84828 -0.00001 0.00000 -0.00001 -0.00001 -0.84828 D6 1.67874 0.00000 0.00000 0.00000 0.00000 1.67874 D7 2.90065 -0.00000 0.00000 -0.00000 -0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13292 0.00000 0.00000 0.00000 0.00000 -3.13292 D12 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D14 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D17 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D18 -3.11926 0.00000 0.00000 0.00000 0.00000 -3.11926 D19 0.02070 0.00000 0.00000 0.00000 0.00000 0.02070 D20 -0.84292 0.00001 0.00000 0.00001 0.00001 -0.84291 D21 -2.99741 0.00001 0.00000 0.00001 0.00001 -2.99740 D22 1.21286 0.00001 0.00000 0.00001 0.00001 1.21287 D23 2.26985 0.00000 0.00000 0.00001 0.00001 2.26985 D24 0.11536 0.00000 0.00000 0.00001 0.00001 0.11537 D25 -1.95755 0.00000 0.00000 0.00000 0.00000 -1.95755 D26 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D27 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17852 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30527 -0.00000 0.00000 -0.00001 -0.00001 -1.30528 D32 -2.61129 -0.00000 0.00000 -0.00001 -0.00001 -2.61130 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99292 D34 0.80647 -0.00001 0.00000 -0.00001 -0.00001 0.80647 D35 -0.49955 -0.00000 0.00000 -0.00001 -0.00001 -0.49956 D36 -0.89582 0.00000 0.00000 0.00000 0.00000 -0.89582 D37 2.90357 -0.00000 0.00000 -0.00001 -0.00001 2.90357 D38 1.59755 -0.00000 0.00000 -0.00001 -0.00001 1.59754 D39 -0.03289 -0.00000 0.00000 -0.00001 -0.00001 -0.03289 D40 -2.58428 -0.00000 0.00000 -0.00000 -0.00000 -2.58429 D41 2.44120 0.00000 0.00000 0.00000 0.00000 2.44120 D42 -0.11020 0.00000 0.00000 0.00001 0.00001 -0.11019 D43 0.08233 -0.00000 0.00000 -0.00001 -0.00001 0.08232 D44 2.67915 -0.00000 0.00000 -0.00000 -0.00000 2.67915 D45 -2.39976 0.00000 0.00000 0.00000 0.00000 -2.39976 D46 0.19706 0.00000 0.00000 0.00000 0.00000 0.19706 D47 -2.87303 0.00000 0.00000 0.00000 0.00000 -2.87302 D48 0.28450 0.00000 0.00000 0.00000 0.00000 0.28451 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90585 0.00000 0.00000 0.00000 0.00000 2.90585 D51 2.31264 0.00000 0.00000 0.00000 0.00000 2.31265 D52 -0.81301 0.00000 0.00000 0.00001 0.00001 -0.81301 D53 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01621 D54 3.06270 -0.00000 0.00000 -0.00001 -0.00001 3.06269 D55 -2.55530 0.00000 0.00000 0.00000 0.00000 -2.55529 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 0.00000 0.00000 0.00000 0.00000 1.16960 D58 -2.06711 -0.00000 0.00000 -0.00000 -0.00000 -2.06711 D59 -0.23749 0.00000 0.00000 0.00000 0.00000 -0.23749 D60 -2.57421 -0.00000 0.00000 -0.00000 -0.00000 -2.57421 D61 2.28059 0.00000 0.00000 0.00000 0.00000 2.28060 D62 -0.05612 -0.00000 0.00000 -0.00000 -0.00000 -0.05612 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20728 -0.00000 0.00000 -0.00000 -0.00000 -0.20728 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02922 D66 2.91821 -0.00000 0.00000 -0.00000 -0.00000 2.91821 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85070 D68 0.45760 0.00000 0.00000 0.00000 0.00000 0.45761 D69 0.48152 0.00000 0.00000 0.00000 0.00000 0.48153 D70 -2.49336 0.00000 0.00000 0.00001 0.00001 -2.49336 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71510 -0.00000 0.00000 -0.00000 -0.00000 2.71510 D73 2.79709 -0.00000 0.00000 -0.00000 -0.00000 2.79709 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05522 0.00001 0.00000 0.00002 0.00002 -0.05521 D76 3.06982 0.00001 0.00000 0.00002 0.00002 3.06984 D77 1.28211 0.00001 0.00000 0.00001 0.00001 1.28212 D78 -1.87602 0.00001 0.00000 0.00001 0.00001 -1.87601 D79 -2.67290 0.00001 0.00000 0.00002 0.00002 -2.67288 D80 0.45215 0.00001 0.00000 0.00002 0.00002 0.45217 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D83 -3.12279 0.00000 0.00000 0.00000 0.00000 -3.12279 D84 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D85 -2.95955 0.00001 0.00000 0.00001 0.00001 -2.95954 D86 0.18266 0.00001 0.00000 0.00001 0.00001 0.18268 D87 0.19219 0.00001 0.00000 0.00001 0.00001 0.19221 D88 -2.94877 0.00001 0.00000 0.00001 0.00001 -2.94876 D89 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13225 D90 0.02122 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00873 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D97 -0.00467 -0.00000 0.00000 -0.00000 -0.00000 -0.00467 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D100 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D103 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044216 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.229268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723663 5.242888 7.313527 2 9 0 -1.080043 8.008897 3.877511 3 9 0 3.941209 9.709970 4.072426 4 8 0 3.115498 5.632777 4.851966 5 1 0 3.284793 5.417853 3.912985 6 7 0 5.204148 7.490458 0.929579 7 7 0 4.351332 6.050273 2.436268 8 7 0 4.957187 7.086479 3.064124 9 7 0 2.066368 7.505470 8.474853 10 7 0 -0.530289 9.405667 15.367088 11 6 0 4.523403 6.341553 1.159416 12 6 0 5.454642 7.932350 2.151437 13 6 0 4.960960 7.155785 4.515385 14 6 0 3.562875 6.916945 5.055906 15 6 0 2.448478 8.029874 4.954841 16 6 0 1.092455 7.556269 4.614762 17 6 0 0.153012 8.430032 4.204103 18 6 0 0.392986 9.849016 4.343092 19 6 0 1.682080 10.263058 4.326808 20 6 0 2.690554 9.393773 4.471909 21 6 0 3.117487 7.539006 6.307469 22 6 0 2.336337 6.872826 7.369752 23 6 0 1.064212 5.467005 8.879760 24 6 0 1.344724 6.721267 9.346939 25 6 0 0.942651 7.282513 10.651440 26 6 0 0.401299 6.472544 11.657830 27 6 0 0.017916 7.014615 12.873794 28 6 0 0.178228 8.386486 13.102068 29 6 0 0.724453 9.205589 12.107732 30 6 0 1.102172 8.652118 10.894507 31 6 0 -0.215300 8.952665 14.360428 32 1 0 4.144976 5.701953 0.375428 33 1 0 5.978737 8.838094 2.416717 34 1 0 0.857252 6.504659 4.712825 35 1 0 -0.448511 10.486202 4.610336 36 1 0 3.761722 8.312812 6.712054 37 1 0 0.506124 4.674945 9.357032 38 1 0 0.284941 5.405868 11.502175 39 1 0 -0.399039 6.380220 13.647460 40 1 0 0.849237 10.267454 12.286640 41 1 0 1.525357 9.280269 10.119993 42 1 0 5.360472 8.121742 4.809974 43 1 0 5.604238 6.365758 4.910664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226641 0.000000 3 F 5.947862 5.305149 0.000000 4 O 2.854557 4.919154 4.232374 0.000000 5 H 3.745854 5.076077 4.344948 0.978028 0.000000 6 N 7.610528 6.960613 4.049536 4.816488 4.108567 7 N 5.598586 5.950901 4.029714 2.745394 1.928251 8 N 5.649064 6.161217 2.988577 2.949822 2.510334 9 N 2.566204 5.593648 5.268417 4.211052 5.162688 10 N 9.341781 11.587215 12.151389 11.751350 12.714322 11 C 6.849722 6.447223 4.491193 4.014908 3.157454 12 C 6.913796 6.759238 3.023345 4.248822 3.759520 13 C 4.687095 6.134199 2.785671 2.416313 2.488539 14 C 3.358872 4.913009 2.985190 1.375073 1.905485 15 C 3.722371 3.689381 2.414461 2.490296 2.933862 16 C 3.610193 2.338409 3.612195 2.801570 3.141920 17 C 4.721584 1.343294 4.000752 4.125614 4.355000 18 C 5.640089 2.402627 3.561247 5.044572 5.308743 19 C 5.841603 3.593386 2.339718 4.875447 5.120152 20 C 5.122452 4.060614 1.350446 3.803960 4.058750 21 C 2.868284 4.872859 3.222890 2.398375 3.203254 22 C 1.742191 5.015780 4.636524 2.912741 3.868560 23 C 1.714115 6.006791 7.027825 4.523094 5.440795 24 C 2.542433 6.119814 6.595041 4.952295 5.915286 25 C 3.988949 7.106689 7.626750 6.409117 7.373558 26 C 4.704644 8.067720 8.974978 7.375084 8.331239 27 C 6.079898 9.117413 10.006060 8.709432 9.670483 28 C 6.765929 9.317632 9.871478 9.180123 10.144101 29 C 6.299669 8.510277 8.669951 8.433755 9.383825 30 C 4.983224 7.376587 7.464581 7.048560 7.997872 31 C 8.196392 10.560778 11.121738 10.607861 11.571284 32 H 7.362792 6.699806 5.456511 4.593910 3.651703 33 H 7.416867 7.255884 2.766417 4.939903 4.603716 34 H 3.017678 2.591060 4.493876 2.424709 2.777382 35 H 6.286329 2.659493 4.490159 6.026300 6.333406 36 H 3.733616 5.618690 2.991973 3.325676 4.055002 37 H 2.445582 6.607292 8.067115 5.293570 6.157155 38 H 4.431846 8.171563 9.332457 7.231101 8.160580 39 H 6.776289 9.928154 11.027522 9.501123 10.452596 40 H 7.123394 8.918332 8.794565 9.049339 9.978410 41 H 4.920978 6.882810 6.526412 6.601882 7.519363 42 H 5.270859 6.508644 2.254053 3.352107 3.524776 43 H 4.700366 6.960382 3.827801 2.595097 2.696981 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186429 1.354616 0.000000 9 N 8.171723 6.618396 6.148852 0.000000 10 N 15.652266 14.223044 13.669453 7.606331 0.000000 11 C 1.355073 1.320910 2.090693 7.804316 15.387870 12 C 1.323236 2.200144 1.340133 7.186670 14.582300 13 C 3.609591 2.432392 1.452919 4.917147 12.368316 14 C 4.477641 2.869719 2.437220 3.778240 11.369617 15 C 4.907894 3.725974 3.280004 3.579315 10.916993 16 C 5.521859 4.199302 4.190624 3.981381 11.030235 17 C 6.092560 5.139493 5.117107 4.770226 11.226353 18 C 6.353121 5.808178 5.486283 5.036256 11.071471 19 C 5.624362 5.333536 4.734063 4.995824 11.292363 20 C 4.742243 4.252177 3.527476 4.469771 11.361289 21 C 5.768727 4.327227 3.756137 2.409052 9.943208 22 C 7.076838 5.392222 5.045090 1.301680 8.865112 23 C 9.189059 7.256993 7.183284 2.307294 7.755057 24 C 9.291865 7.566194 7.256516 1.377054 6.853019 25 C 10.616882 8.979230 8.586168 2.459670 5.377236 26 C 11.798257 10.040830 9.746015 3.737744 4.819716 27 C 13.030261 11.342416 10.983223 4.877271 3.497738 28 C 13.199706 11.688968 11.193248 5.074680 2.582835 29 C 12.163899 10.800347 10.207522 4.229533 3.498258 30 C 10.838609 9.427006 8.867201 2.845909 4.820450 31 C 14.556654 13.094411 12.563589 6.476139 1.147951 32 H 2.151204 2.100232 3.131403 8.554179 16.134604 33 H 2.151207 3.228123 2.128581 7.333726 14.505229 34 H 5.846389 4.194970 4.457151 4.076327 11.128990 35 H 7.380719 6.887855 6.570424 5.490344 10.811195 36 H 6.016135 4.873302 4.029941 2.575555 9.722411 37 H 10.050896 8.035802 8.076394 3.350294 7.718462 38 H 11.845839 9.956981 9.790559 4.092247 5.621436 39 H 13.941765 12.180546 11.882548 5.839544 3.482481 40 H 12.476369 11.272937 10.585303 4.862065 3.483523 41 H 10.059853 8.801059 8.147113 2.479736 5.636790 42 H 3.934517 3.308145 2.069396 4.966110 12.157392 43 H 4.156207 2.791404 2.085143 5.149652 12.498410 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480942 2.536735 0.000000 14 C 4.054174 3.611892 1.517843 0.000000 15 C 4.643382 4.111643 2.696242 1.578198 0.000000 16 C 5.018601 5.023752 3.890449 2.589657 1.476060 17 C 5.721205 5.706874 4.983670 3.826509 2.448039 18 C 6.284779 5.839292 5.305616 4.376454 2.812216 19 C 5.786510 4.939299 4.521257 3.907102 2.443133 20 C 4.862921 3.893653 3.188294 2.690106 1.466984 21 C 5.469273 4.784309 2.599387 1.466881 1.586862 22 C 6.605587 6.170675 3.887946 2.619203 2.680136 23 C 8.504972 8.403817 6.089696 4.792443 4.887687 24 C 8.791116 8.374569 6.050610 4.834403 4.713942 25 C 10.188509 9.645227 7.335805 6.189444 5.939470 26 C 11.279433 10.864567 8.501285 7.333380 7.179574 27 C 12.568973 12.056914 9.711674 8.584617 8.345550 28 C 12.872033 12.164009 9.905568 8.851899 8.465136 29 C 11.937351 11.096109 8.932717 7.938689 7.451068 30 C 10.574286 9.793025 7.604108 6.569258 6.122039 31 C 14.266743 13.499954 11.267090 10.246605 9.818978 32 H 1.080246 3.137531 4.463037 4.870515 5.410023 33 H 3.151432 1.079547 2.875838 4.061099 4.422445 34 H 5.108228 5.452982 4.159732 2.758275 2.217398 35 H 7.335319 6.885897 6.353194 5.387890 3.813761 36 H 5.941197 4.879545 2.757216 2.175043 2.211892 37 H 9.279926 9.328403 7.031477 5.733234 5.865797 38 H 11.216628 10.979309 8.587351 7.388004 7.377933 39 H 13.423232 12.993584 10.617244 9.476267 9.294694 40 H 12.358289 11.374744 9.326368 8.418625 7.830684 41 H 9.895265 8.986326 6.908577 5.948257 5.393926 42 H 4.146846 2.666938 1.086032 2.177928 2.917043 43 H 3.903927 3.176463 1.092792 2.119449 3.567920 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412416 1.445829 0.000000 19 C 2.785189 2.390207 1.354052 0.000000 20 C 2.439415 2.727570 2.345775 1.339303 0.000000 21 C 2.639377 3.742485 4.076498 3.661130 2.644184 22 C 3.099082 4.148871 4.668510 4.602307 3.857218 23 C 4.749320 5.609955 6.343022 6.641781 6.123205 24 C 4.811899 5.548767 5.977216 6.153032 5.720092 25 C 6.044739 6.596096 6.832593 7.030745 6.760117 26 C 7.159397 7.710477 8.056428 8.351783 8.087751 27 C 8.346235 8.785511 8.997077 9.293697 9.132089 28 C 8.576680 8.898108 8.882836 9.098807 9.044670 29 C 7.681164 7.962122 7.798301 7.910630 7.887126 30 C 6.374651 6.761046 6.697504 6.787201 6.657535 31 C 9.931675 10.176431 10.075737 10.295179 10.316073 32 H 5.543314 6.167410 6.856961 6.517894 5.703160 33 H 5.509104 6.107400 5.994456 4.913271 3.917236 34 H 1.082045 2.112301 3.396612 3.867158 3.430163 35 H 3.310454 2.180526 1.088827 2.160926 3.326604 36 H 3.477927 4.396174 4.395485 3.717226 2.708159 37 H 5.579869 6.385769 7.205790 7.610061 7.134668 38 H 7.260356 7.900939 8.426489 8.776684 8.432971 39 H 9.230237 9.679023 9.961481 10.309318 10.139912 40 H 8.140478 8.317948 7.967635 8.003285 8.076124 41 H 5.785080 6.132209 5.914247 5.878046 5.768138 42 H 4.309738 5.251644 5.279903 4.283603 2.976712 43 H 4.675581 5.871654 6.293836 5.559960 4.225036 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612446 2.217101 1.367522 0.000000 25 C 4.864749 3.588827 2.539625 1.475934 0.000000 26 C 6.094373 4.721463 3.027909 2.508412 1.400690 27 C 7.280038 5.974083 4.409324 3.779574 2.421934 28 C 7.451446 6.309362 5.209244 4.270206 2.794401 29 C 6.492085 5.521631 4.950985 3.765444 2.422111 30 C 5.132390 4.136779 3.769030 2.486359 1.400123 31 C 8.829273 7.726975 6.620023 5.705075 4.229285 32 H 6.294411 7.318653 9.048203 9.453487 10.878855 33 H 5.001233 6.454604 8.791344 8.601338 9.777150 34 H 2.953206 3.063086 4.299175 4.664714 5.989949 35 H 4.927735 5.331626 6.760818 6.310771 6.978101 36 H 1.085128 2.130222 4.480416 3.913759 4.952518 37 H 4.931723 3.482764 1.080097 2.211512 2.943715 38 H 6.289560 4.841190 2.736432 2.738331 2.162899 39 H 8.220961 6.865461 5.070111 4.653117 3.404468 40 H 6.952688 6.157171 5.890446 4.632795 3.404773 41 H 4.483549 3.743968 4.036312 2.679315 2.147792 42 H 2.759176 4.154232 6.486034 6.218651 7.371850 43 H 3.084072 4.121093 6.096992 6.160388 7.451667 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788616 2.426194 1.399284 0.000000 30 C 2.413385 2.788298 2.407812 1.385972 0.000000 31 C 3.719574 2.453673 1.434884 2.453925 3.720036 32 H 11.912243 13.227428 13.598132 12.713080 11.340774 33 H 11.049969 12.174027 12.166618 11.029884 9.782045 34 H 6.960029 8.219851 8.624485 7.873837 6.548645 35 H 8.154679 8.975200 8.769898 7.695892 6.727503 36 H 6.256175 7.325874 7.326605 6.255828 4.968022 37 H 2.921647 4.252060 5.282835 5.304786 4.305462 38 H 1.084235 2.130893 3.384543 3.872693 3.402244 39 H 2.146553 1.083913 2.157728 3.408182 3.872196 40 H 3.872647 3.408344 2.157132 1.084037 2.147399 41 H 3.392899 3.871561 3.392105 2.144325 1.083296 42 H 8.614313 9.736212 9.781849 8.713476 7.445533 43 H 8.520929 9.748818 10.031153 9.147389 7.829586 31 32 33 34 35 31 C 0.000000 32 H 15.005311 0.000000 33 H 13.454794 4.167124 0.000000 34 H 10.010961 5.501498 6.078375 0.000000 35 H 9.872711 7.869156 6.988401 4.191445 0.000000 36 H 8.644289 6.864132 4.862202 3.962610 5.183330 37 H 6.622184 9.745009 9.769815 5.003978 7.563938 38 H 4.582534 11.781004 11.258110 6.901460 8.593323 39 H 2.675735 14.044748 13.147120 9.023383 9.926285 40 H 2.676287 13.175077 11.214732 8.457030 7.788301 41 H 4.595487 10.706227 8.908904 6.114559 5.975512 42 H 11.090124 5.195961 2.573537 4.785748 6.274936 43 H 11.395489 4.810244 3.531638 4.753137 7.328303 36 37 38 39 40 36 H 0.000000 37 H 5.552378 0.000000 38 H 6.594209 2.277018 0.000000 39 H 8.315449 4.704791 2.453454 0.000000 40 H 6.586288 6.322696 4.956696 4.303558 0.000000 41 H 4.189433 4.778070 4.296515 4.955462 2.475082 42 H 2.492071 7.491384 8.827375 10.691399 8.991988 43 H 3.229689 6.972790 8.524338 10.600526 9.604076 41 42 43 41 H 0.000000 42 H 6.651811 0.000000 43 H 7.229713 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258146 0.0643690 0.0619961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2626810967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2285282470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3335 1226. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464429 A.U. after 11 cycles NFock= 11 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 0.000024421 -0.000001457 -0.000016659 2 9 -0.000003356 -0.000002724 -0.000002023 3 9 0.000000669 0.000001300 -0.000001851 4 8 0.000009677 -0.000003014 -0.000001856 5 1 -0.000001859 0.000003361 0.000000835 6 7 -0.000000573 0.000001997 -0.000001093 7 7 -0.000007239 0.000007597 -0.000001507 8 7 0.000010011 -0.000006229 -0.000000947 9 7 -0.000005736 -0.000006538 -0.000002364 10 7 -0.008287409 0.011919953 0.026490392 11 6 0.000000486 0.000002201 -0.000000380 12 6 0.000004015 -0.000001302 0.000000797 13 6 0.000000424 -0.000000983 0.000010387 14 6 -0.000020127 0.000003718 -0.000025857 15 6 -0.000001179 0.000020444 0.000018200 16 6 0.000004675 -0.000003300 -0.000006184 17 6 0.000004045 0.000000970 -0.000002983 18 6 -0.000003873 -0.000001757 -0.000002864 19 6 -0.000002239 0.000003128 -0.000000660 20 6 -0.000003100 -0.000005950 0.000000692 21 6 0.000011837 -0.000015879 0.000003813 22 6 -0.000004481 -0.000013358 -0.000023070 23 6 -0.000002246 0.000018784 0.000003767 24 6 -0.000002979 -0.000023627 -0.000006538 25 6 -0.000020197 0.000030390 0.000065965 26 6 0.000058467 -0.000000815 -0.000111419 27 6 0.000036643 0.000322113 0.000047607 28 6 0.000205766 -0.000292433 -0.000654189 29 6 -0.000128030 -0.000200602 0.000233307 30 6 0.000002778 -0.000086289 -0.000086680 31 6 0.008108948 -0.011668659 -0.025923462 32 1 0.000000808 0.000001491 -0.000000192 33 1 -0.000001404 0.000002739 0.000000057 34 1 -0.000000961 0.000000571 0.000008094 35 1 -0.000001481 -0.000001753 0.000003266 36 1 0.000010969 -0.000007498 -0.000000931 37 1 0.000000564 0.000002967 -0.000000476 38 1 0.000006060 -0.000010645 -0.000014717 39 1 -0.000002712 -0.000005132 0.000009549 40 1 -0.000001669 0.000008730 0.000004847 41 1 0.000003758 -0.000006932 -0.000010924 42 1 -0.000007902 0.000006736 -0.000004712 43 1 0.000005732 0.000007686 0.000002965 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490392 RMS 0.003722198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208129 RMS 0.001967032 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74562 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98236 -0.00000 0.00000 -0.00000 -0.00000 2.98236 R22 2.77200 0.00000 0.00000 0.00001 0.00001 2.77201 R23 2.78935 -0.00000 0.00000 -0.00000 -0.00000 2.78935 R24 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77219 R25 2.99873 0.00000 0.00000 0.00001 0.00001 2.99874 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73222 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55879 0.00000 0.00000 0.00000 0.00000 2.55879 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53092 0.00000 0.00000 0.00001 0.00001 2.53092 R32 2.79170 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86638 -0.00000 0.00000 -0.00000 -0.00000 1.86638 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09510 0.00000 0.00000 0.00001 0.00001 2.09511 A7 2.27732 -0.00000 0.00000 -0.00000 -0.00000 2.27731 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92389 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90535 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00351 0.00000 0.00000 0.00001 0.00001 2.00352 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A25 2.11388 -0.00000 0.00000 -0.00001 -0.00001 2.11388 A26 2.02326 0.00000 0.00000 0.00000 0.00000 2.02327 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11424 -0.00000 0.00000 -0.00000 -0.00000 2.11424 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02668 -0.00001 0.00000 -0.00001 -0.00001 2.02667 A46 2.12880 0.00000 0.00000 0.00000 0.00000 2.12880 A47 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A48 1.94700 -0.00000 0.00000 -0.00000 -0.00000 1.94700 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19522 0.00001 0.00000 0.00002 0.00002 2.19524 A51 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09724 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08836 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14161 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14141 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12370 -0.00000 0.00000 -0.00000 -0.00000 3.12370 D5 -0.84828 -0.00000 0.00000 -0.00001 -0.00001 -0.84829 D6 1.67874 -0.00000 0.00000 -0.00000 -0.00000 1.67873 D7 2.90065 0.00000 0.00000 0.00000 0.00000 2.90065 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13292 0.00000 0.00000 0.00000 0.00000 -3.13291 D12 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D17 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D18 -3.11926 0.00000 0.00000 0.00000 0.00000 -3.11926 D19 0.02070 0.00000 0.00000 0.00000 0.00000 0.02071 D20 -0.84291 0.00001 0.00000 0.00001 0.00001 -0.84290 D21 -2.99740 0.00001 0.00000 0.00001 0.00001 -2.99739 D22 1.21287 0.00001 0.00000 0.00001 0.00001 1.21288 D23 2.26985 0.00000 0.00000 0.00000 0.00000 2.26986 D24 0.11537 0.00000 0.00000 0.00001 0.00001 0.11537 D25 -1.95755 0.00000 0.00000 0.00001 0.00001 -1.95754 D26 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D27 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17852 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30528 -0.00000 0.00000 -0.00001 -0.00001 -1.30528 D32 -2.61130 -0.00000 0.00000 -0.00000 -0.00000 -2.61130 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99292 D34 0.80647 -0.00000 0.00000 -0.00001 -0.00001 0.80646 D35 -0.49956 -0.00000 0.00000 -0.00001 -0.00001 -0.49956 D36 -0.89582 -0.00000 0.00000 -0.00000 -0.00000 -0.89582 D37 2.90357 -0.00000 0.00000 -0.00001 -0.00001 2.90356 D38 1.59754 -0.00000 0.00000 -0.00001 -0.00001 1.59754 D39 -0.03289 0.00000 0.00000 0.00000 0.00000 -0.03289 D40 -2.58429 0.00000 0.00000 0.00001 0.00001 -2.58428 D41 2.44120 0.00000 0.00000 0.00001 0.00001 2.44121 D42 -0.11019 0.00001 0.00000 0.00001 0.00001 -0.11018 D43 0.08232 -0.00000 0.00000 -0.00001 -0.00001 0.08231 D44 2.67915 -0.00000 0.00000 -0.00001 -0.00001 2.67914 D45 -2.39976 -0.00000 0.00000 -0.00000 -0.00000 -2.39976 D46 0.19706 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87302 0.00000 0.00000 0.00001 0.00001 -2.87302 D48 0.28451 0.00001 0.00000 0.00001 0.00001 0.28451 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90585 0.00000 0.00000 0.00000 0.00000 2.90586 D51 2.31265 0.00000 0.00000 0.00000 0.00000 2.31265 D52 -0.81301 0.00000 0.00000 0.00001 0.00001 -0.81300 D53 0.01621 -0.00000 0.00000 -0.00000 -0.00000 0.01621 D54 3.06269 -0.00000 0.00000 -0.00000 -0.00000 3.06269 D55 -2.55529 0.00000 0.00000 0.00000 0.00000 -2.55529 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 -0.00000 0.00000 -0.00000 -0.00000 1.16960 D58 -2.06711 -0.00000 0.00000 -0.00000 -0.00000 -2.06711 D59 -0.23749 -0.00000 0.00000 -0.00001 -0.00001 -0.23750 D60 -2.57421 -0.00000 0.00000 -0.00000 -0.00000 -2.57421 D61 2.28060 -0.00000 0.00000 -0.00000 -0.00000 2.28059 D62 -0.05612 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20728 -0.00000 0.00000 -0.00000 -0.00000 -0.20728 D65 -0.02922 -0.00000 0.00000 -0.00000 -0.00000 -0.02922 D66 2.91821 -0.00000 0.00000 -0.00000 -0.00000 2.91820 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45761 0.00000 0.00000 0.00000 0.00000 0.45761 D69 0.48153 0.00000 0.00000 0.00000 0.00000 0.48153 D70 -2.49336 0.00000 0.00000 0.00000 0.00000 -2.49335 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71510 -0.00000 0.00000 -0.00000 -0.00000 2.71510 D73 2.79709 -0.00000 0.00000 -0.00000 -0.00000 2.79708 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05521 0.00001 0.00000 0.00002 0.00002 -0.05519 D76 3.06984 0.00001 0.00000 0.00001 0.00001 3.06986 D77 1.28212 0.00001 0.00000 0.00002 0.00002 1.28215 D78 -1.87601 0.00001 0.00000 0.00002 0.00002 -1.87599 D79 -2.67288 0.00001 0.00000 0.00002 0.00002 -2.67286 D80 0.45217 0.00001 0.00000 0.00002 0.00002 0.45219 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D83 -3.12279 0.00000 0.00000 0.00000 0.00000 -3.12278 D84 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D85 -2.95954 0.00001 0.00000 0.00002 0.00002 -2.95952 D86 0.18268 0.00001 0.00000 0.00002 0.00002 0.18270 D87 0.19221 0.00001 0.00000 0.00002 0.00002 0.19223 D88 -2.94876 0.00001 0.00000 0.00002 0.00002 -2.94874 D89 -3.13225 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D97 -0.00467 -0.00000 0.00000 -0.00000 -0.00000 -0.00467 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D103 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D104 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044164 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.910299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723851 5.242556 7.312795 2 9 0 -1.079854 8.008813 3.876909 3 9 0 3.941404 9.709859 4.071967 4 8 0 3.115698 5.632618 4.851196 5 1 0 3.284997 5.417773 3.912199 6 7 0 5.204395 7.490634 0.928967 7 7 0 4.351556 6.050322 2.435522 8 7 0 4.957400 7.086475 3.063476 9 7 0 2.066537 7.505069 8.474250 10 7 0 -0.537584 9.415600 15.390458 11 6 0 4.523647 6.341710 1.158696 12 6 0 5.454869 7.932422 2.150867 13 6 0 4.961150 7.155666 4.514744 14 6 0 3.563063 6.916773 5.055238 15 6 0 2.448664 8.029706 4.954256 16 6 0 1.092644 7.556129 4.614138 17 6 0 0.153203 8.429923 4.203537 18 6 0 0.393178 9.848897 4.342631 19 6 0 1.682273 10.262938 4.326383 20 6 0 2.690746 9.393636 4.471425 21 6 0 3.117671 7.538734 6.306852 22 6 0 2.336517 6.872481 7.369095 23 6 0 1.064394 5.466609 8.879064 24 6 0 1.344889 6.720839 9.346325 25 6 0 0.942801 7.282035 10.650900 26 6 0 0.401499 6.472107 11.657240 27 6 0 0.018110 7.014227 12.873299 28 6 0 0.178342 8.385889 13.101678 29 6 0 0.724468 9.204891 12.107487 30 6 0 1.102249 8.651545 10.894107 31 6 0 -0.215342 8.952214 14.360568 32 1 0 4.145232 5.702176 0.374648 33 1 0 5.978957 8.838146 2.416232 34 1 0 0.857439 6.504512 4.712127 35 1 0 -0.448320 10.486064 4.609921 36 1 0 3.761908 8.312510 6.711492 37 1 0 0.506308 4.674524 9.356292 38 1 0 0.285150 5.405423 11.501565 39 1 0 -0.398828 6.379788 13.646950 40 1 0 0.849223 10.266756 12.286473 41 1 0 1.525411 9.279792 10.119651 42 1 0 5.360650 8.121604 4.809412 43 1 0 5.604431 6.365613 4.909969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226687 0.000000 3 F 5.947882 5.305152 0.000000 4 O 2.854621 4.919166 4.232361 0.000000 5 H 3.745923 5.076087 4.344927 0.978027 0.000000 6 N 7.610605 6.960650 4.049513 4.816509 4.108590 7 N 5.598671 5.950924 4.029688 2.745415 1.928274 8 N 5.649123 6.161235 2.988553 2.949832 2.510344 9 N 2.566198 5.593664 5.268426 4.211096 5.162728 10 N 9.368939 11.611844 12.176049 11.778517 12.741475 11 C 6.849813 6.447258 4.491167 4.014933 3.157481 12 C 6.913854 6.759264 3.023323 4.248835 3.759533 13 C 4.687130 6.134201 2.785648 2.416313 2.488538 14 C 3.358909 4.913012 2.985178 1.375072 1.905481 15 C 3.722401 3.689384 2.414460 2.490299 2.933859 16 C 3.610235 2.338413 3.612192 2.801579 3.141926 17 C 4.721624 1.343297 4.000752 4.125623 4.355004 18 C 5.640119 2.402629 3.561250 5.044578 5.308743 19 C 5.841629 3.593390 2.339722 4.875449 5.120146 20 C 5.122474 4.060616 1.350448 3.803955 4.058738 21 C 2.868291 4.872865 3.222891 2.398379 3.203254 22 C 1.742178 5.015795 4.636532 2.912765 3.868581 23 C 1.714141 6.006842 7.027840 4.523176 5.440883 24 C 2.542475 6.119867 6.595073 4.952392 5.915381 25 C 3.989042 7.106778 7.626815 6.409261 7.373700 26 C 4.704743 8.067802 8.974984 7.375219 8.331377 27 C 6.080096 9.117553 10.006104 8.709652 9.670705 28 C 6.766114 9.317811 9.871636 9.180360 10.144335 29 C 6.299836 8.510500 8.670251 8.434031 9.384100 30 C 4.983311 7.376703 7.464745 7.048736 7.998044 31 C 8.197142 10.561463 11.122405 10.608662 11.572082 32 H 7.362895 6.699845 5.456485 4.593937 3.651733 33 H 7.416909 7.255907 2.766400 4.939910 4.603725 34 H 3.017727 2.591064 4.493872 2.424721 2.777395 35 H 6.286353 2.659495 4.490163 6.026307 6.333407 36 H 3.733612 5.618697 2.991972 3.325675 4.054996 37 H 2.445598 6.607347 8.067129 5.293652 6.157247 38 H 4.431949 8.171674 9.332485 7.231253 8.160742 39 H 6.776472 9.928304 11.027569 9.501339 10.452819 40 H 7.123554 8.918543 8.794875 9.049613 9.978682 41 H 4.921086 6.882922 6.526596 6.602084 7.519560 42 H 5.270878 6.508638 2.254027 3.352105 3.524773 43 H 4.700397 6.960386 3.827778 2.595096 2.696983 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171759 6.618446 6.148885 0.000000 10 N 15.678346 14.249883 13.695772 7.633185 0.000000 11 C 1.355072 1.320911 2.090694 7.804365 15.414535 12 C 1.323236 2.200143 1.340133 7.186695 14.608082 13 C 3.609594 2.432397 1.452922 4.917169 12.394536 14 C 4.477655 2.869733 2.437230 3.778270 11.396325 15 C 4.907912 3.725987 3.280014 3.579332 10.943157 16 C 5.521890 4.199325 4.190641 3.981399 11.056417 17 C 6.092587 5.139508 5.117119 4.770240 11.251487 18 C 6.353134 5.808183 5.486287 5.036262 11.095429 19 C 5.624362 5.333531 4.734059 4.995828 11.316338 20 C 4.742242 4.252169 3.527469 4.469779 11.386302 21 C 5.768741 4.327244 3.756146 2.409072 9.969725 22 C 7.076870 5.392260 5.045115 1.301700 8.892141 23 C 9.189141 7.257092 7.183351 2.307268 7.781974 24 C 9.291948 7.566297 7.256592 1.377065 6.880187 25 C 10.617000 8.979375 8.586283 2.459743 5.404354 26 C 11.798349 10.040963 9.746100 3.737752 4.845920 27 C 13.030410 11.342621 10.983371 4.877357 3.522992 28 C 13.199908 11.689203 11.193452 5.074861 2.609860 29 C 12.164199 10.800647 10.207818 4.229771 3.523503 30 C 10.838788 9.427196 8.867380 2.846044 4.846649 31 C 14.557393 13.095200 12.564336 6.476878 1.174410 32 H 2.151203 2.100232 3.131404 8.554235 16.161461 33 H 2.151207 3.228121 2.128581 7.333738 14.530290 34 H 5.846431 4.195006 4.457175 4.076345 11.155594 35 H 7.380732 6.887860 6.570427 5.490343 10.833921 36 H 6.016132 4.873305 4.029937 2.575570 9.748174 37 H 10.050985 8.035908 8.076464 3.350268 7.744589 38 H 11.845965 9.957143 9.790669 4.092247 5.646406 39 H 13.941921 12.180756 11.882698 5.839615 3.503602 40 H 12.476671 11.273238 10.585603 4.862285 3.504629 41 H 10.060053 8.801273 8.147318 2.479879 5.661784 42 H 3.934513 3.308146 2.069395 4.966118 12.182862 43 H 4.156209 2.791414 2.085144 5.149675 12.524672 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480947 2.536735 0.000000 14 C 4.054190 3.611903 1.517844 0.000000 15 C 4.643400 4.111657 2.696238 1.578196 0.000000 16 C 5.018633 5.023774 3.890449 2.589656 1.476058 17 C 5.721230 5.706893 4.983668 3.826509 2.448040 18 C 6.284790 5.839300 5.305609 4.376452 2.812217 19 C 5.786508 4.939297 4.521245 3.907099 2.443135 20 C 4.862917 3.893650 3.188279 2.690098 1.466982 21 C 5.469291 4.784318 2.599386 1.466884 1.586865 22 C 6.605627 6.170696 3.887957 2.619220 2.680148 23 C 8.505075 8.403876 6.089738 4.792491 4.887718 24 C 8.791218 8.374634 6.050669 4.834472 4.713992 25 C 10.188651 9.645326 7.335906 6.189558 5.939561 26 C 11.279563 10.864630 8.501348 7.333461 7.179624 27 C 12.569171 12.057030 9.711801 8.584770 8.345659 28 C 12.872263 12.164194 9.905762 8.852109 8.465324 29 C 11.937654 11.096402 8.933003 7.938975 7.451351 30 C 10.574475 9.793195 7.604278 6.569432 6.122201 31 C 14.267522 13.500669 11.267826 10.247368 9.819708 32 H 1.080246 3.137531 4.463043 4.870532 5.410041 33 H 3.151431 1.079547 2.875835 4.061105 4.422455 34 H 5.108273 5.453012 4.159736 2.758276 2.217394 35 H 7.335331 6.885904 6.353186 5.387888 3.813762 36 H 5.941199 4.879537 2.757204 2.175040 2.211892 37 H 9.280038 9.328467 7.031519 5.733280 5.865826 38 H 11.216792 10.979402 8.587432 7.388100 7.378001 39 H 13.423438 12.993704 10.617369 9.476415 9.294803 40 H 12.358592 11.375043 9.326660 8.418912 7.830965 41 H 9.895476 8.986521 6.908776 5.948459 5.394109 42 H 4.146845 2.666932 1.086032 2.177927 2.917033 43 H 3.903935 3.176460 1.092792 2.119448 3.567916 16 17 18 19 20 16 C 0.000000 17 C 1.347093 0.000000 18 C 2.412416 1.445829 0.000000 19 C 2.785189 2.390207 1.354054 0.000000 20 C 2.439411 2.727569 2.345777 1.339306 0.000000 21 C 2.639379 3.742489 4.076503 3.661135 2.644186 22 C 3.099094 4.148885 4.668523 4.602318 3.857226 23 C 4.749367 5.609996 6.343044 6.641796 6.123221 24 C 4.811958 5.548816 5.977245 6.153057 5.720124 25 C 6.044839 6.596181 6.832652 7.030798 6.760183 26 C 7.159475 7.710538 8.056444 8.351781 8.087764 27 C 8.346378 8.785626 8.997129 9.293726 9.132144 28 C 8.576875 8.898285 8.882987 9.098952 9.044832 29 C 7.681423 7.962371 7.798557 7.910906 7.887415 30 C 6.374797 6.761178 6.697632 6.787342 6.657692 31 C 9.932411 10.177127 10.076379 10.295816 10.316751 32 H 5.543348 6.167438 6.856974 6.517892 5.703156 33 H 5.509121 6.107415 5.994461 4.913269 3.917235 34 H 1.082045 2.112302 3.396612 3.867158 3.430158 35 H 3.310453 2.180525 1.088827 2.160927 3.326607 36 H 3.477928 4.396178 4.395490 3.717230 2.708159 37 H 5.579917 6.385812 7.205812 7.610076 7.134683 38 H 7.260457 7.901027 8.426533 8.776710 8.433006 39 H 9.230383 9.679144 9.961543 10.309355 10.139970 40 H 8.140730 8.318188 7.967886 8.003563 8.076417 41 H 5.785238 6.132343 5.914372 5.878192 5.768311 42 H 4.309729 5.251633 5.279887 4.283583 2.976691 43 H 4.675582 5.871653 6.293830 5.559949 4.225021 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612493 2.217152 1.367518 0.000000 25 C 4.864844 3.588931 2.539678 1.475985 0.000000 26 C 6.094418 4.721523 3.027990 2.508422 1.400611 27 C 7.280152 5.974225 4.409507 3.779677 2.421948 28 C 7.451643 6.309566 5.209391 4.270350 2.794495 29 C 6.492370 5.521883 4.951063 3.765561 2.422125 30 C 5.132561 4.136930 3.769039 2.486388 1.400047 31 C 8.830020 7.727740 6.620730 5.705785 4.229945 32 H 6.294432 7.318699 9.048322 9.453602 10.879011 33 H 5.001236 6.454616 8.791382 8.601382 9.777225 34 H 2.953203 3.063095 4.299236 4.664782 5.990063 35 H 4.927740 5.331635 6.760829 6.310787 6.978141 36 H 1.085129 2.130227 4.480413 3.913789 4.952593 37 H 4.931734 3.482762 1.080095 2.211498 2.943747 38 H 6.289613 4.841247 2.736508 2.738325 2.162824 39 H 8.221068 6.865589 5.070272 4.653196 3.404457 40 H 6.952972 6.157414 5.890514 4.632891 3.404763 41 H 4.483749 3.744141 4.036330 2.679339 2.147718 42 H 2.759170 4.154235 6.486053 6.218687 7.371923 43 H 3.084067 4.121101 6.097036 6.160450 7.451773 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788394 2.425782 1.399083 0.000000 30 C 2.413167 2.788076 2.407809 1.386074 0.000000 31 C 3.720136 2.454030 1.435450 2.454275 3.720592 32 H 11.912397 13.227656 13.598375 12.713385 11.340967 33 H 11.049996 12.174097 12.166776 11.030167 9.782202 34 H 6.960138 8.220037 8.624692 7.874076 6.548782 35 H 8.154677 8.975223 8.770027 7.696125 6.727608 36 H 6.256186 7.325942 7.326787 6.256129 4.968199 37 H 2.921754 4.252280 5.282963 5.304799 4.305428 38 H 1.084244 2.131013 3.384516 3.872480 3.402053 39 H 2.146623 1.083921 2.157519 3.407777 3.871983 40 H 3.872435 3.407940 2.156919 1.084046 2.147466 41 H 3.392706 3.871346 3.392070 2.144438 1.083302 42 H 8.614335 9.736287 9.782016 8.713759 7.445692 43 H 8.521004 9.748964 10.031353 9.147666 7.829753 31 32 33 34 35 31 C 0.000000 32 H 15.006109 0.000000 33 H 13.455465 4.167123 0.000000 34 H 10.011719 5.501550 6.078398 0.000000 35 H 9.873302 7.869170 6.988405 4.191444 0.000000 36 H 8.645005 6.864137 4.862187 3.962607 5.183335 37 H 6.622853 9.745141 9.769855 5.004040 7.563950 38 H 4.583025 11.781196 11.258166 6.901592 8.593349 39 H 2.675872 14.044986 13.147193 9.023570 9.926320 40 H 2.676414 13.175380 11.215024 8.457260 7.788528 41 H 4.595967 10.706440 8.909085 6.114709 5.975603 42 H 11.090815 5.195960 2.573528 4.785745 6.274918 43 H 11.396231 4.810254 3.531630 4.753142 7.328297 36 37 38 39 40 36 H 0.000000 37 H 5.552372 0.000000 38 H 6.594225 2.277129 0.000000 39 H 8.315510 4.704991 2.453546 0.000000 40 H 6.586594 6.322705 4.956492 4.303143 0.000000 41 H 4.189642 4.778051 4.296355 4.955255 2.475166 42 H 2.492053 7.491402 8.827414 10.691472 8.992279 43 H 3.229672 6.972835 8.524426 10.600667 9.604360 41 42 43 41 H 0.000000 42 H 6.651999 0.000000 43 H 7.229911 1.775681 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257329 0.0643121 0.0619435 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3913436709 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3572010547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2382 1526. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452159 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002791 -0.000007188 0.000028032 2 9 0.000003740 -0.000000454 0.000000118 3 9 -0.000004214 -0.000000608 -0.000000986 4 8 0.000005073 -0.000001581 0.000006718 5 1 -0.000001628 0.000000759 -0.000002852 6 7 -0.000000019 0.000002393 0.000000980 7 7 -0.000008891 0.000006109 0.000000553 8 7 0.000007619 -0.000005992 0.000001156 9 7 -0.000006146 0.000012363 -0.000003452 10 7 0.009137811 -0.013147823 -0.029213760 11 6 -0.000000097 0.000001448 0.000000191 12 6 0.000004761 0.000000295 -0.000000393 13 6 0.000004116 -0.000001444 0.000009659 14 6 -0.000021223 0.000003241 -0.000033557 15 6 0.000002785 0.000010755 0.000028573 16 6 -0.000001478 -0.000004930 -0.000005349 17 6 -0.000000546 -0.000004981 -0.000005685 18 6 -0.000001888 0.000003995 -0.000002371 19 6 -0.000002015 -0.000008156 -0.000001207 20 6 0.000000443 0.000010694 -0.000001009 21 6 0.000010250 -0.000008376 0.000004940 22 6 -0.000008839 0.000025728 0.000021794 23 6 -0.000006241 -0.000018086 -0.000009717 24 6 0.000011335 0.000021926 0.000010345 25 6 0.000017044 -0.000033675 -0.000075109 26 6 -0.000041434 -0.000005898 0.000131446 27 6 -0.000046011 -0.000357072 -0.000055000 28 6 -0.000227001 0.000319262 0.000721739 29 6 0.000143396 0.000218395 -0.000255598 30 6 -0.000026679 0.000097727 0.000086976 31 6 -0.008943735 0.012863122 0.028589219 32 1 0.000000816 0.000001482 -0.000000029 33 1 -0.000001284 0.000002697 -0.000000132 34 1 -0.000002119 0.000000349 0.000005651 35 1 -0.000000696 -0.000002483 0.000004054 36 1 0.000009720 -0.000009100 0.000001924 37 1 -0.000000795 -0.000003725 -0.000001105 38 1 -0.000002857 0.000008886 0.000016124 39 1 0.000006330 0.000001731 -0.000009866 40 1 -0.000002116 -0.000011535 -0.000005353 41 1 -0.000002730 0.000005909 0.000013460 42 1 -0.000007385 0.000005941 -0.000004424 43 1 0.000005621 0.000007898 0.000003303 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213760 RMS 0.004104823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313385 RMS 0.002169233 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74562 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60225 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98236 0.00000 0.00000 0.00000 0.00000 2.98236 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78935 0.00000 0.00000 0.00001 0.00001 2.78935 R24 2.77219 0.00000 0.00000 0.00001 0.00001 2.77220 R25 2.99874 -0.00001 0.00000 -0.00001 -0.00001 2.99873 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55879 -0.00000 0.00000 -0.00000 -0.00000 2.55879 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53092 -0.00000 0.00000 -0.00001 -0.00001 2.53091 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86638 0.00000 0.00000 0.00000 0.00000 1.86638 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A7 2.27731 0.00000 0.00000 0.00000 0.00000 2.27732 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00352 -0.00000 0.00000 -0.00000 -0.00000 2.00352 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11371 0.00000 0.00000 0.00001 0.00001 2.11372 A25 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A26 2.02327 -0.00000 0.00000 -0.00001 -0.00001 2.02326 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11424 0.00000 0.00000 0.00001 0.00001 2.11425 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02667 0.00000 0.00000 0.00001 0.00001 2.02668 A46 2.12880 -0.00001 0.00000 -0.00001 -0.00001 2.12880 A47 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A48 1.94700 0.00000 0.00000 0.00001 0.00001 1.94700 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19524 -0.00001 0.00000 -0.00002 -0.00002 2.19522 A51 2.09552 0.00000 0.00000 0.00001 0.00001 2.09552 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20786 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08836 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12370 -0.00000 0.00000 -0.00000 -0.00000 3.12370 D5 -0.84829 -0.00001 0.00000 -0.00001 -0.00001 -0.84830 D6 1.67873 0.00000 0.00000 0.00000 0.00000 1.67874 D7 2.90065 -0.00000 0.00000 -0.00000 -0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D12 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11755 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D17 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D18 -3.11926 0.00000 0.00000 0.00000 0.00000 -3.11925 D19 0.02071 0.00000 0.00000 0.00000 0.00000 0.02071 D20 -0.84290 0.00001 0.00000 0.00001 0.00001 -0.84289 D21 -2.99739 0.00001 0.00000 0.00001 0.00001 -2.99738 D22 1.21288 0.00001 0.00000 0.00001 0.00001 1.21289 D23 2.26986 0.00000 0.00000 0.00001 0.00001 2.26986 D24 0.11537 0.00000 0.00000 0.00001 0.00001 0.11538 D25 -1.95754 0.00000 0.00000 0.00000 0.00000 -1.95753 D26 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D27 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17852 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30528 -0.00000 0.00000 -0.00001 -0.00001 -1.30529 D32 -2.61130 -0.00000 0.00000 -0.00001 -0.00001 -2.61131 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99292 D34 0.80646 -0.00001 0.00000 -0.00001 -0.00001 0.80645 D35 -0.49956 -0.00000 0.00000 -0.00001 -0.00001 -0.49957 D36 -0.89582 0.00000 0.00000 0.00000 0.00000 -0.89582 D37 2.90356 -0.00000 0.00000 -0.00001 -0.00001 2.90355 D38 1.59754 -0.00000 0.00000 -0.00001 -0.00001 1.59753 D39 -0.03289 -0.00000 0.00000 -0.00001 -0.00001 -0.03290 D40 -2.58428 -0.00000 0.00000 -0.00000 -0.00000 -2.58428 D41 2.44121 0.00000 0.00000 0.00000 0.00000 2.44121 D42 -0.11018 0.00000 0.00000 0.00001 0.00001 -0.11017 D43 0.08231 -0.00000 0.00000 -0.00000 -0.00000 0.08231 D44 2.67914 -0.00000 0.00000 -0.00000 -0.00000 2.67914 D45 -2.39976 0.00000 0.00000 0.00000 0.00000 -2.39976 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87302 0.00000 0.00000 0.00000 0.00000 -2.87302 D48 0.28451 0.00000 0.00000 0.00000 0.00000 0.28452 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25168 D50 2.90586 0.00000 0.00000 0.00000 0.00000 2.90586 D51 2.31265 0.00000 0.00000 0.00000 0.00000 2.31266 D52 -0.81300 0.00000 0.00000 0.00001 0.00001 -0.81300 D53 0.01621 -0.00000 0.00000 -0.00000 -0.00000 0.01621 D54 3.06269 -0.00000 0.00000 -0.00001 -0.00001 3.06269 D55 -2.55529 0.00000 0.00000 0.00000 0.00000 -2.55529 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 0.00000 0.00000 0.00000 0.00000 1.16960 D58 -2.06711 -0.00000 0.00000 -0.00000 -0.00000 -2.06711 D59 -0.23750 0.00000 0.00000 0.00000 0.00000 -0.23749 D60 -2.57421 -0.00000 0.00000 -0.00000 -0.00000 -2.57422 D61 2.28059 0.00000 0.00000 0.00001 0.00001 2.28060 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20728 -0.00000 0.00000 -0.00000 -0.00000 -0.20728 D65 -0.02922 -0.00000 0.00000 -0.00000 -0.00000 -0.02922 D66 2.91820 -0.00000 0.00000 -0.00000 -0.00000 2.91820 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85070 D68 0.45761 0.00000 0.00000 0.00000 0.00000 0.45761 D69 0.48153 0.00000 0.00000 0.00000 0.00000 0.48153 D70 -2.49335 0.00000 0.00000 0.00001 0.00001 -2.49335 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71510 -0.00000 0.00000 -0.00000 -0.00000 2.71509 D73 2.79708 -0.00000 0.00000 -0.00000 -0.00000 2.79708 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05519 0.00001 0.00000 0.00002 0.00002 -0.05517 D76 3.06986 0.00001 0.00000 0.00002 0.00002 3.06988 D77 1.28215 0.00001 0.00000 0.00001 0.00001 1.28216 D78 -1.87599 0.00001 0.00000 0.00001 0.00001 -1.87598 D79 -2.67286 0.00001 0.00000 0.00002 0.00002 -2.67284 D80 0.45219 0.00001 0.00000 0.00002 0.00002 0.45220 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D83 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12278 D84 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D85 -2.95952 0.00001 0.00000 0.00001 0.00001 -2.95951 D86 0.18270 0.00001 0.00000 0.00001 0.00001 0.18271 D87 0.19223 0.00001 0.00000 0.00001 0.00001 0.19224 D88 -2.94874 0.00001 0.00000 0.00001 0.00001 -2.94873 D89 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D97 -0.00467 -0.00000 0.00000 -0.00000 -0.00000 -0.00467 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D103 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044217 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.229176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723701 5.242869 7.313540 2 9 0 -1.080042 8.008933 3.877557 3 9 0 3.941224 9.709961 4.072423 4 8 0 3.115488 5.632773 4.851955 5 1 0 3.284767 5.417856 3.912969 6 7 0 5.204145 7.490456 0.929568 7 7 0 4.351300 6.050281 2.436251 8 7 0 4.957184 7.086467 3.064112 9 7 0 2.066376 7.505464 8.474851 10 7 0 -0.530337 9.405680 15.367060 11 6 0 4.523373 6.341566 1.159400 12 6 0 5.454655 7.932333 2.151429 13 6 0 4.960960 7.155768 4.515373 14 6 0 3.562875 6.916937 5.055897 15 6 0 2.448489 8.029877 4.954856 16 6 0 1.092458 7.556285 4.614788 17 6 0 0.153019 8.430056 4.204138 18 6 0 0.393006 9.849038 4.343131 19 6 0 1.682103 10.263067 4.326836 20 6 0 2.690572 9.393775 4.471924 21 6 0 3.117508 7.538992 6.307472 22 6 0 2.336357 6.872815 7.369756 23 6 0 1.064242 5.466991 8.879770 24 6 0 1.344737 6.721260 9.346940 25 6 0 0.942651 7.282511 10.651434 26 6 0 0.401338 6.472536 11.657841 27 6 0 0.017941 7.014611 12.873798 28 6 0 0.178201 8.386492 13.102050 29 6 0 0.724388 9.205602 12.107697 30 6 0 1.102120 8.652126 10.894478 31 6 0 -0.215340 8.952675 14.360404 32 1 0 4.144926 5.701982 0.375409 33 1 0 5.978770 8.838064 2.416713 34 1 0 0.857246 6.504677 4.712856 35 1 0 -0.448482 10.486229 4.610391 36 1 0 3.761759 8.312785 6.712055 37 1 0 0.506157 4.674930 9.357044 38 1 0 0.285023 5.405853 11.502204 39 1 0 -0.398983 6.380213 13.647478 40 1 0 0.849132 10.267474 12.286588 41 1 0 1.525276 9.280281 10.119952 42 1 0 5.360479 8.121722 4.809963 43 1 0 5.604233 6.365735 4.910649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226668 0.000000 3 F 5.947870 5.305146 0.000000 4 O 2.854557 4.919152 4.232372 0.000000 5 H 3.745855 5.076070 4.344943 0.978028 0.000000 6 N 7.610534 6.960636 4.049531 4.816492 4.108572 7 N 5.598584 5.950895 4.029699 2.745391 1.928251 8 N 5.649062 6.161228 2.988576 2.949823 2.510339 9 N 2.566204 5.593616 5.268418 4.211055 5.162688 10 N 9.341780 11.587138 12.151389 11.751353 12.714320 11 C 6.849726 6.447228 4.491179 4.014909 3.157456 12 C 6.913800 6.759263 3.023351 4.248826 3.759525 13 C 4.687085 6.134199 2.785672 2.416313 2.488544 14 C 3.358871 4.913005 2.985188 1.375073 1.905485 15 C 3.722381 3.689382 2.414462 2.490299 2.933862 16 C 3.610211 2.338409 3.612194 2.801570 3.141918 17 C 4.721608 1.343294 4.000750 4.125613 4.354994 18 C 5.640113 2.402627 3.561246 5.044572 5.308738 19 C 5.841620 3.593385 2.339718 4.875446 5.120146 20 C 5.122464 4.060615 1.350446 3.803961 4.058748 21 C 2.868283 4.872859 3.222896 2.398375 3.203254 22 C 1.742191 5.015775 4.636528 2.912743 3.868561 23 C 1.714115 6.006793 7.027831 4.523095 5.440795 24 C 2.542433 6.119788 6.595044 4.952297 5.915286 25 C 3.988949 7.106644 7.626751 6.409119 7.373558 26 C 4.704643 8.067702 8.974980 7.375086 8.331239 27 C 6.079898 9.117379 10.006061 8.709434 9.670483 28 C 6.765928 9.317564 9.871477 9.180125 10.144100 29 C 6.299668 8.510182 8.669951 8.433757 9.383823 30 C 4.983223 7.376497 7.464581 7.048562 7.997870 31 C 8.196391 10.560703 11.121738 10.607863 11.571283 32 H 7.362797 6.699802 5.456492 4.593909 3.651703 33 H 7.416870 7.255918 2.766437 4.939908 4.603723 34 H 3.017691 2.591060 4.493876 2.424711 2.777384 35 H 6.286352 2.659495 4.490159 6.026299 6.333400 36 H 3.733611 5.618696 2.991983 3.325674 4.054999 37 H 2.445583 6.607298 8.067121 5.293571 6.157155 38 H 4.431846 8.171577 9.332459 7.231102 8.160582 39 H 6.776289 9.928138 11.027524 9.501125 10.452597 40 H 7.123393 8.918213 8.794564 9.049342 9.978407 41 H 4.920976 6.882696 6.526410 6.601884 7.519359 42 H 5.270849 6.508641 2.254053 3.352107 3.524779 43 H 4.700345 6.960381 3.827802 2.595098 2.696991 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186429 1.354616 0.000000 9 N 8.171726 6.618393 6.148856 0.000000 10 N 15.652268 14.223041 13.669461 7.606331 0.000000 11 C 1.355073 1.320910 2.090693 7.804314 15.387864 12 C 1.323236 2.200144 1.340133 7.186677 14.582310 13 C 3.609591 2.432393 1.452920 4.917151 12.368328 14 C 4.477642 2.869713 2.437221 3.778243 11.369622 15 C 4.907907 3.725971 3.280013 3.579300 10.916969 16 C 5.521878 4.199300 4.190636 3.981355 11.030189 17 C 6.092579 5.139486 5.117117 4.770199 11.226292 18 C 6.353139 5.808170 5.486293 5.036231 11.071411 19 C 5.624374 5.333526 4.734070 4.995806 11.292322 20 C 4.742252 4.252168 3.527483 4.469761 11.361266 21 C 5.768731 4.327223 3.756138 2.409053 9.943210 22 C 7.076842 5.392219 5.045092 1.301680 8.865112 23 C 9.189065 7.256991 7.183285 2.307294 7.755055 24 C 9.291869 7.566191 7.256519 1.377054 6.853018 25 C 10.616885 8.979227 8.586173 2.459671 5.377236 26 C 11.798260 10.040828 9.746016 3.737742 4.819716 27 C 13.030263 11.342413 10.983225 4.877270 3.497738 28 C 13.199708 11.688965 11.193254 5.074681 2.582835 29 C 12.163902 10.800343 10.207533 4.229535 3.498258 30 C 10.838612 9.427003 8.867212 2.845913 4.820450 31 C 14.556656 13.094408 12.563596 6.476139 1.147951 32 H 2.151204 2.100232 3.131403 8.554174 16.134592 33 H 2.151207 3.228123 2.128581 7.333737 14.505245 34 H 5.846414 4.194976 4.457166 4.076295 11.128938 35 H 7.380739 6.887847 6.570433 5.490312 10.811115 36 H 6.016133 4.873293 4.029937 2.575566 9.722428 37 H 10.050901 8.035801 8.076395 3.350294 7.718458 38 H 11.845841 9.956978 9.790554 4.092243 5.621436 39 H 13.941768 12.180544 11.882548 5.839542 3.482481 40 H 12.476371 11.272933 10.585318 4.862069 3.483523 41 H 10.059855 8.801055 8.147128 2.479742 5.636791 42 H 3.934513 3.308144 2.069395 4.966115 12.157408 43 H 4.156208 2.791415 2.085144 5.149656 12.498430 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480943 2.536734 0.000000 14 C 4.054170 3.611896 1.517843 0.000000 15 C 4.643385 4.111660 2.696243 1.578196 0.000000 16 C 5.018608 5.023774 3.890450 2.589653 1.476061 17 C 5.721207 5.706898 4.983671 3.826505 2.448040 18 C 6.284778 5.839316 5.305618 4.376451 2.812217 19 C 5.786505 4.939319 4.521257 3.907099 2.443132 20 C 4.862916 3.893670 3.188295 2.690105 1.466985 21 C 5.469271 4.784315 2.599384 1.466882 1.586860 22 C 6.605587 6.170680 3.887944 2.619205 2.680132 23 C 8.504974 8.403821 6.089692 4.792444 4.887686 24 C 8.791115 8.374574 6.050612 4.834405 4.713931 25 C 10.188506 9.645234 7.335811 6.189447 5.939453 26 C 11.279432 10.864570 8.501282 7.333380 7.179564 27 C 12.568971 12.056918 9.711675 8.584619 8.345536 28 C 12.872029 12.164018 9.905579 8.851903 8.465114 29 C 11.937345 11.096122 8.932735 7.938695 7.451040 30 C 10.574281 9.793037 7.604125 6.569264 6.122011 31 C 14.266738 13.499963 11.267102 10.246609 9.818955 32 H 1.080246 3.137531 4.463038 4.870510 5.410021 33 H 3.151432 1.079547 2.875836 4.061105 4.422468 34 H 5.108243 5.453007 4.159735 2.758272 2.217398 35 H 7.335320 6.885921 6.353194 5.387886 3.813760 36 H 5.941190 4.879544 2.757206 2.175042 2.211892 37 H 9.279928 9.328408 7.031473 5.733235 5.865798 38 H 11.216629 10.979307 8.587339 7.388001 7.377930 39 H 13.423232 12.993586 10.617241 9.476267 9.294684 40 H 12.358281 11.374760 9.326394 8.418633 7.830649 41 H 9.895257 8.986342 6.908602 5.948265 5.393890 42 H 4.146843 2.666935 1.086032 2.177928 2.917039 43 H 3.903935 3.176460 1.092792 2.119449 3.567919 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412416 1.445830 0.000000 19 C 2.785187 2.390205 1.354052 0.000000 20 C 2.439415 2.727570 2.345776 1.339302 0.000000 21 C 2.639376 3.742486 4.076501 3.661133 2.644188 22 C 3.099075 4.148867 4.668509 4.602306 3.857218 23 C 4.749318 5.609957 6.343027 6.641785 6.123209 24 C 4.811878 5.548746 5.977198 6.153020 5.720086 25 C 6.044708 6.596060 6.832559 7.030722 6.760104 26 C 7.159382 7.710462 8.056415 8.351773 8.087745 27 C 8.346212 8.785485 8.997052 9.293679 9.132079 28 C 8.576638 8.898054 8.882783 9.098771 9.044650 29 C 7.681107 7.962047 7.798225 7.910579 7.887098 30 C 6.374596 6.760973 6.697432 6.787152 6.657509 31 C 9.931630 10.176373 10.075679 10.295140 10.316052 32 H 5.543314 6.167404 6.856953 6.517881 5.703150 33 H 5.509132 6.107432 5.994490 4.913304 3.917263 34 H 1.082045 2.112301 3.396611 3.867157 3.430163 35 H 3.310452 2.180526 1.088827 2.160925 3.326604 36 H 3.477929 4.396181 4.395495 3.717236 2.708166 37 H 5.579870 6.385775 7.205798 7.610067 7.134673 38 H 7.260359 7.900949 8.426499 8.776689 8.432972 39 H 9.230223 9.679010 9.961469 10.309308 10.139905 40 H 8.140409 8.317853 7.967537 8.003218 8.076089 41 H 5.785008 6.132114 5.914151 5.877980 5.768103 42 H 4.309735 5.251641 5.279900 4.283600 2.976709 43 H 4.675581 5.871653 6.293836 5.559959 4.225035 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612446 2.217101 1.367522 0.000000 25 C 4.864750 3.588827 2.539624 1.475934 0.000000 26 C 6.094370 4.721461 3.027910 2.508412 1.400690 27 C 7.280037 5.974081 4.409324 3.779573 2.421933 28 C 7.451448 6.309362 5.209242 4.270206 2.794401 29 C 6.492089 5.521633 4.950982 3.765444 2.422110 30 C 5.132396 4.136781 3.769028 2.486359 1.400123 31 C 8.829275 7.726975 6.620021 5.705075 4.229285 32 H 6.294408 7.318652 9.048204 9.453484 10.878848 33 H 5.001242 6.454612 8.791350 8.601347 9.777161 34 H 2.953200 3.063072 4.299164 4.664685 5.989910 35 H 4.927736 5.331621 6.760820 6.310747 6.978056 36 H 1.085128 2.130224 4.480417 3.913766 4.952529 37 H 4.931723 3.482764 1.080097 2.211512 2.943713 38 H 6.289554 4.841186 2.736436 2.738330 2.162898 39 H 8.220958 6.865459 5.070112 4.653117 3.404468 40 H 6.952695 6.157173 5.890443 4.632795 3.404773 41 H 4.483558 3.743971 4.036308 2.679315 2.147792 42 H 2.759172 4.154230 6.486030 6.218653 7.371857 43 H 3.084064 4.121086 6.096982 6.160388 7.451674 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788616 2.426194 1.399284 0.000000 30 C 2.413385 2.788298 2.407812 1.385972 0.000000 31 C 3.719574 2.453673 1.434884 2.453925 3.720036 32 H 11.912240 13.227424 13.598121 12.713065 11.340760 33 H 11.049974 12.174034 12.166632 11.029905 9.782065 34 H 6.960007 8.219820 8.624436 7.873774 6.548584 35 H 8.154659 8.975165 8.769828 7.695793 6.727411 36 H 6.256176 7.325879 7.326620 6.255853 4.968048 37 H 2.921650 4.252061 5.282832 5.304781 4.305457 38 H 1.084235 2.130894 3.384543 3.872693 3.402244 39 H 2.146553 1.083913 2.157728 3.408182 3.872196 40 H 3.872647 3.408345 2.157132 1.084037 2.147399 41 H 3.392900 3.871561 3.392105 2.144325 1.083296 42 H 8.614310 9.736214 9.781862 8.713499 7.445555 43 H 8.520923 9.748818 10.031168 9.147417 7.829612 31 32 33 34 35 31 C 0.000000 32 H 15.005300 0.000000 33 H 13.454809 4.167124 0.000000 34 H 10.010910 5.501510 6.078403 0.000000 35 H 9.872634 7.869149 6.988436 4.191442 0.000000 36 H 8.644305 6.864124 4.862203 3.962607 5.183337 37 H 6.622180 9.745011 9.769820 5.003970 7.563944 38 H 4.582534 11.781006 11.258107 6.901456 8.593331 39 H 2.675734 14.044747 13.147123 9.023362 9.926266 40 H 2.676287 13.175058 11.214759 8.456957 7.788174 41 H 4.595487 10.706209 8.908931 6.114485 5.975390 42 H 11.090139 5.195958 2.573534 4.785747 6.274931 43 H 11.395506 4.810254 3.531630 4.753138 7.328301 36 37 38 39 40 36 H 0.000000 37 H 5.552378 0.000000 38 H 6.594200 2.277029 0.000000 39 H 8.315449 4.704794 2.453455 0.000000 40 H 6.586320 6.322690 4.956696 4.303558 0.000000 41 H 4.189471 4.778063 4.296515 4.955462 2.475082 42 H 2.492061 7.491380 8.827360 10.691395 8.992020 43 H 3.229672 6.972778 8.524316 10.600518 9.604115 41 42 43 41 H 0.000000 42 H 6.651844 0.000000 43 H 7.229751 1.775681 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258153 0.0643692 0.0619961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2631151388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2289622764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2898 946. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464429 A.U. after 11 cycles NFock= 11 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 0.000024377 -0.000001438 -0.000016674 2 9 -0.000003355 -0.000002730 -0.000002034 3 9 0.000000681 0.000001339 -0.000001802 4 8 0.000009365 -0.000002808 -0.000002278 5 1 -0.000001809 0.000003332 0.000000845 6 7 -0.000000607 0.000002016 -0.000001089 7 7 -0.000006961 0.000007433 -0.000001504 8 7 0.000009545 -0.000005929 -0.000000940 9 7 -0.000005628 -0.000006579 -0.000002316 10 7 -0.008287685 0.011920041 0.026490262 11 6 0.000000450 0.000002223 -0.000000383 12 6 0.000004009 -0.000001295 0.000000794 13 6 0.000000277 -0.000000900 0.000009853 14 6 -0.000019324 0.000003229 -0.000024432 15 6 -0.000001414 0.000020232 0.000017646 16 6 0.000004600 -0.000003121 -0.000005953 17 6 0.000003937 0.000001011 -0.000002780 18 6 -0.000003817 -0.000001827 -0.000002683 19 6 -0.000002221 0.000003182 -0.000000731 20 6 -0.000002975 -0.000006078 0.000000589 21 6 0.000011793 -0.000015546 0.000003390 22 6 -0.000004358 -0.000013515 -0.000023049 23 6 -0.000002248 0.000018787 0.000003762 24 6 -0.000003076 -0.000023594 -0.000006578 25 6 -0.000020135 0.000030378 0.000065989 26 6 0.000058193 -0.000000765 -0.000111528 27 6 0.000036834 0.000322080 0.000047680 28 6 0.000205734 -0.000292425 -0.000654202 29 6 -0.000128161 -0.000200575 0.000233255 30 6 0.000003060 -0.000086343 -0.000086568 31 6 0.008109231 -0.011668754 -0.025923327 32 1 0.000000841 0.000001471 -0.000000191 33 1 -0.000001302 0.000002678 0.000000058 34 1 -0.000000904 0.000000539 0.000007907 35 1 -0.000001501 -0.000001723 0.000003134 36 1 0.000010649 -0.000007313 -0.000000776 37 1 0.000000591 0.000002955 -0.000000464 38 1 0.000006115 -0.000010654 -0.000014694 39 1 -0.000002758 -0.000005124 0.000009530 40 1 -0.000001655 0.000008727 0.000004853 41 1 0.000003676 -0.000006917 -0.000010956 42 1 -0.000007767 0.000006640 -0.000004590 43 1 0.000005705 0.000007664 0.000002977 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490262 RMS 0.003722197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208126 RMS 0.001967031 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60225 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98236 -0.00000 0.00000 -0.00000 -0.00000 2.98235 R22 2.77201 0.00000 0.00000 0.00001 0.00001 2.77201 R23 2.78935 -0.00000 0.00000 -0.00000 -0.00000 2.78935 R24 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77219 R25 2.99873 0.00000 0.00000 0.00001 0.00001 2.99874 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73222 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55879 0.00000 0.00000 0.00000 0.00000 2.55879 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53091 0.00000 0.00000 0.00001 0.00001 2.53092 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86638 -0.00000 0.00000 -0.00000 -0.00000 1.86638 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09511 0.00000 0.00000 0.00001 0.00001 2.09511 A7 2.27732 -0.00000 0.00000 -0.00000 -0.00000 2.27731 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92390 A16 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00352 0.00000 0.00000 0.00001 0.00001 2.00352 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11372 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A25 2.11388 -0.00000 0.00000 -0.00001 -0.00001 2.11387 A26 2.02326 0.00000 0.00000 0.00000 0.00000 2.02326 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11424 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02668 -0.00001 0.00000 -0.00001 -0.00001 2.02667 A46 2.12880 0.00000 0.00000 0.00000 0.00000 2.12880 A47 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A48 1.94700 -0.00000 0.00000 -0.00000 -0.00000 1.94700 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19522 0.00001 0.00000 0.00002 0.00002 2.19524 A51 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10209 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20786 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14161 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14141 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12370 -0.00000 0.00000 -0.00000 -0.00000 3.12370 D5 -0.84830 -0.00000 0.00000 -0.00001 -0.00001 -0.84831 D6 1.67874 -0.00000 0.00000 -0.00000 -0.00000 1.67873 D7 2.90064 0.00000 0.00000 0.00000 0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D12 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D17 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13582 D18 -3.11925 0.00000 0.00000 0.00000 0.00000 -3.11925 D19 0.02071 0.00000 0.00000 0.00000 0.00000 0.02071 D20 -0.84289 0.00001 0.00000 0.00001 0.00001 -0.84288 D21 -2.99738 0.00001 0.00000 0.00001 0.00001 -2.99737 D22 1.21289 0.00001 0.00000 0.00001 0.00001 1.21291 D23 2.26986 0.00000 0.00000 0.00000 0.00000 2.26987 D24 0.11538 0.00000 0.00000 0.00001 0.00001 0.11539 D25 -1.95753 0.00000 0.00000 0.00001 0.00001 -1.95753 D26 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D27 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17852 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30529 -0.00000 0.00000 -0.00000 -0.00000 -1.30529 D32 -2.61131 -0.00000 0.00000 -0.00000 -0.00000 -2.61131 D33 -2.99292 -0.00000 0.00000 -0.00000 -0.00000 -2.99293 D34 0.80645 -0.00000 0.00000 -0.00001 -0.00001 0.80644 D35 -0.49957 -0.00000 0.00000 -0.00001 -0.00001 -0.49958 D36 -0.89582 -0.00000 0.00000 -0.00000 -0.00000 -0.89582 D37 2.90355 -0.00000 0.00000 -0.00001 -0.00001 2.90354 D38 1.59753 -0.00000 0.00000 -0.00001 -0.00001 1.59752 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03289 D40 -2.58428 0.00000 0.00000 0.00001 0.00001 -2.58427 D41 2.44121 0.00000 0.00000 0.00001 0.00001 2.44121 D42 -0.11017 0.00001 0.00000 0.00001 0.00001 -0.11016 D43 0.08231 -0.00000 0.00000 -0.00001 -0.00001 0.08230 D44 2.67914 -0.00000 0.00000 -0.00000 -0.00000 2.67914 D45 -2.39976 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87302 0.00000 0.00000 0.00001 0.00001 -2.87301 D48 0.28452 0.00001 0.00000 0.00001 0.00001 0.28453 D49 -0.25168 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90586 0.00000 0.00000 0.00000 0.00000 2.90586 D51 2.31266 0.00000 0.00000 0.00000 0.00000 2.31266 D52 -0.81300 0.00000 0.00000 0.00001 0.00001 -0.81299 D53 0.01621 -0.00000 0.00000 -0.00000 -0.00000 0.01621 D54 3.06269 -0.00000 0.00000 -0.00000 -0.00000 3.06268 D55 -2.55529 0.00000 0.00000 0.00000 0.00000 -2.55528 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 -0.00000 0.00000 -0.00000 -0.00000 1.16960 D58 -2.06711 -0.00000 0.00000 -0.00000 -0.00000 -2.06711 D59 -0.23749 -0.00000 0.00000 -0.00001 -0.00001 -0.23750 D60 -2.57422 -0.00000 0.00000 -0.00000 -0.00000 -2.57422 D61 2.28060 -0.00000 0.00000 -0.00000 -0.00000 2.28060 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20728 -0.00000 0.00000 -0.00000 -0.00000 -0.20728 D65 -0.02922 -0.00000 0.00000 -0.00000 -0.00000 -0.02922 D66 2.91820 -0.00000 0.00000 -0.00000 -0.00000 2.91820 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45761 0.00000 0.00000 0.00000 0.00000 0.45761 D69 0.48153 0.00000 0.00000 0.00000 0.00000 0.48153 D70 -2.49335 0.00000 0.00000 0.00000 0.00000 -2.49335 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71509 -0.00000 0.00000 -0.00000 -0.00000 2.71509 D73 2.79708 -0.00000 0.00000 -0.00000 -0.00000 2.79708 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05517 0.00001 0.00000 0.00002 0.00002 -0.05515 D76 3.06988 0.00001 0.00000 0.00001 0.00001 3.06989 D77 1.28216 0.00001 0.00000 0.00002 0.00002 1.28218 D78 -1.87598 0.00001 0.00000 0.00002 0.00002 -1.87596 D79 -2.67284 0.00001 0.00000 0.00002 0.00002 -2.67283 D80 0.45220 0.00001 0.00000 0.00002 0.00002 0.45222 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D83 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12278 D84 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D85 -2.95951 0.00001 0.00000 0.00002 0.00002 -2.95949 D86 0.18271 0.00001 0.00000 0.00002 0.00002 0.18273 D87 0.19224 0.00001 0.00000 0.00002 0.00002 0.19226 D88 -2.94873 0.00001 0.00000 0.00002 0.00002 -2.94871 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13225 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D97 -0.00467 -0.00000 0.00000 -0.00000 -0.00000 -0.00467 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D103 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D104 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044163 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.910195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723889 5.242537 7.312809 2 9 0 -1.079853 8.008849 3.876955 3 9 0 3.941419 9.709849 4.071964 4 8 0 3.115688 5.632613 4.851185 5 1 0 3.284971 5.417776 3.912183 6 7 0 5.204391 7.490632 0.928956 7 7 0 4.351524 6.050330 2.435504 8 7 0 4.957397 7.086463 3.063463 9 7 0 2.066545 7.505063 8.474247 10 7 0 -0.537633 9.415613 15.390430 11 6 0 4.523617 6.341722 1.158680 12 6 0 5.454881 7.932405 2.150859 13 6 0 4.961151 7.155648 4.514733 14 6 0 3.563063 6.916765 5.055229 15 6 0 2.448676 8.029709 4.954272 16 6 0 1.092647 7.556145 4.614164 17 6 0 0.153210 8.429947 4.203572 18 6 0 0.393198 9.848919 4.342670 19 6 0 1.682296 10.262947 4.326411 20 6 0 2.690764 9.393639 4.471440 21 6 0 3.117692 7.538720 6.306855 22 6 0 2.336537 6.872470 7.369099 23 6 0 1.064424 5.466594 8.879073 24 6 0 1.344902 6.720832 9.346326 25 6 0 0.942800 7.282033 10.650894 26 6 0 0.401538 6.472099 11.657251 27 6 0 0.018135 7.014224 12.873303 28 6 0 0.178315 8.385895 13.101659 29 6 0 0.724403 9.204903 12.107453 30 6 0 1.102196 8.651553 10.894078 31 6 0 -0.215381 8.952225 14.360544 32 1 0 4.145182 5.702204 0.374630 33 1 0 5.978990 8.838116 2.416227 34 1 0 0.857433 6.504531 4.712158 35 1 0 -0.448291 10.486091 4.609976 36 1 0 3.761946 8.312484 6.711493 37 1 0 0.506342 4.674509 9.356305 38 1 0 0.285232 5.405408 11.501594 39 1 0 -0.398772 6.379781 13.646968 40 1 0 0.849118 10.266775 12.286421 41 1 0 1.525330 9.279803 10.119610 42 1 0 5.360657 8.121584 4.809401 43 1 0 5.604426 6.365591 4.909954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226714 0.000000 3 F 5.947890 5.305149 0.000000 4 O 2.854620 4.919165 4.232360 0.000000 5 H 3.745923 5.076080 4.344922 0.978026 0.000000 6 N 7.610611 6.960672 4.049508 4.816512 4.108594 7 N 5.598669 5.950918 4.029673 2.745412 1.928274 8 N 5.649122 6.161246 2.988552 2.949834 2.510348 9 N 2.566199 5.593632 5.268428 4.211099 5.162728 10 N 9.368938 11.611766 12.176049 11.778520 12.741473 11 C 6.849816 6.447262 4.491152 4.014933 3.157483 12 C 6.913857 6.759290 3.023329 4.248838 3.759539 13 C 4.687119 6.134202 2.785648 2.416313 2.488542 14 C 3.358909 4.913008 2.985177 1.375073 1.905481 15 C 3.722411 3.689385 2.414461 2.490301 2.933859 16 C 3.610254 2.338413 3.612191 2.801579 3.141923 17 C 4.721649 1.343297 4.000750 4.125622 4.354998 18 C 5.640143 2.402629 3.561250 5.044579 5.308738 19 C 5.841646 3.593388 2.339722 4.875448 5.120140 20 C 5.122486 4.060617 1.350448 3.803955 4.058735 21 C 2.868290 4.872865 3.222897 2.398379 3.203255 22 C 1.742179 5.015790 4.636537 2.912767 3.868582 23 C 1.714141 6.006843 7.027846 4.523177 5.440883 24 C 2.542475 6.119841 6.595076 4.952393 5.915381 25 C 3.989042 7.106733 7.626817 6.409263 7.373699 26 C 4.704743 8.067784 8.974986 7.375221 8.331378 27 C 6.080096 9.117519 10.006105 8.709654 9.670705 28 C 6.766113 9.317743 9.871637 9.180362 10.144334 29 C 6.299835 8.510404 8.670250 8.434033 9.384097 30 C 4.983310 7.376614 7.464745 7.048738 7.998042 31 C 8.197141 10.561388 11.122404 10.608664 11.572080 32 H 7.362900 6.699842 5.456466 4.593936 3.651732 33 H 7.416912 7.255940 2.766419 4.939915 4.603732 34 H 3.017740 2.591064 4.493872 2.424723 2.777397 35 H 6.286376 2.659496 4.490163 6.026307 6.333402 36 H 3.733607 5.618702 2.991982 3.325673 4.054993 37 H 2.445599 6.607353 8.067135 5.293653 6.157247 38 H 4.431949 8.171688 9.332487 7.231254 8.160744 39 H 6.776472 9.928287 11.027571 9.501341 10.452820 40 H 7.123553 8.918424 8.794874 9.049615 9.978679 41 H 4.921084 6.882808 6.526595 6.602085 7.519557 42 H 5.270868 6.508635 2.254026 3.352105 3.524776 43 H 4.700376 6.960386 3.827778 2.595097 2.696993 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171763 6.618443 6.148889 0.000000 10 N 15.678348 14.249880 13.695780 7.633185 0.000000 11 C 1.355072 1.320911 2.090694 7.804363 15.414530 12 C 1.323236 2.200142 1.340133 7.186702 14.608093 13 C 3.609594 2.432399 1.452922 4.917173 12.394549 14 C 4.477656 2.869728 2.437231 3.778273 11.396329 15 C 4.907925 3.725984 3.280023 3.579317 10.943133 16 C 5.521909 4.199322 4.190652 3.981373 11.056371 17 C 6.092606 5.139501 5.117129 4.770212 11.251426 18 C 6.353152 5.808175 5.486297 5.036237 11.095368 19 C 5.624374 5.333521 4.734066 4.995810 11.316297 20 C 4.742251 4.252160 3.527476 4.469769 11.386280 21 C 5.768745 4.327240 3.756148 2.409073 9.969727 22 C 7.076874 5.392258 5.045117 1.301700 8.892141 23 C 9.189146 7.257090 7.183351 2.307268 7.781973 24 C 9.291951 7.566294 7.256595 1.377065 6.880187 25 C 10.617003 8.979372 8.586288 2.459743 5.404354 26 C 11.798352 10.040960 9.746101 3.737750 4.845920 27 C 13.030412 11.342619 10.983373 4.877356 3.522992 28 C 13.199910 11.689200 11.193459 5.074861 2.609860 29 C 12.164201 10.800644 10.207829 4.229773 3.523503 30 C 10.838791 9.427192 8.867390 2.846047 4.846649 31 C 14.557395 13.095197 12.564344 6.476878 1.174410 32 H 2.151203 2.100232 3.131404 8.554230 16.161449 33 H 2.151207 3.228121 2.128581 7.333748 14.530306 34 H 5.846456 4.195011 4.457190 4.076313 11.155541 35 H 7.380751 6.887853 6.570437 5.490311 10.833840 36 H 6.016130 4.873297 4.029932 2.575580 9.748190 37 H 10.050991 8.035906 8.076464 3.350268 7.744586 38 H 11.845967 9.957139 9.790664 4.092243 5.646406 39 H 13.941923 12.180753 11.882698 5.839613 3.503601 40 H 12.476673 11.273234 10.585618 4.862289 3.504629 41 H 10.060056 8.801269 8.147332 2.479885 5.661785 42 H 3.934510 3.308145 2.069394 4.966123 12.182878 43 H 4.156211 2.791425 2.085145 5.149679 12.524692 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480948 2.536734 0.000000 14 C 4.054187 3.611906 1.517844 0.000000 15 C 4.643403 4.111674 2.696239 1.578194 0.000000 16 C 5.018639 5.023796 3.890450 2.589653 1.476059 17 C 5.721232 5.706916 4.983668 3.826505 2.448041 18 C 6.284789 5.839323 5.305611 4.376450 2.812218 19 C 5.786503 4.939317 4.521245 3.907096 2.443134 20 C 4.862913 3.893667 3.188280 2.690096 1.466982 21 C 5.469290 4.784323 2.599382 1.466885 1.586863 22 C 6.605627 6.170702 3.887955 2.619222 2.680144 23 C 8.505077 8.403880 6.089733 4.792492 4.887717 24 C 8.791217 8.374640 6.050671 4.834474 4.713981 25 C 10.188648 9.645334 7.335911 6.189561 5.939545 26 C 11.279562 10.864633 8.501345 7.333462 7.179614 27 C 12.569169 12.057035 9.711803 8.584771 8.345646 28 C 12.872258 12.164203 9.905773 8.852113 8.465302 29 C 11.937648 11.096415 8.933021 7.938981 7.451322 30 C 10.574469 9.793208 7.604295 6.569437 6.122173 31 C 14.267517 13.500679 11.267838 10.247372 9.819685 32 H 1.080246 3.137531 4.463044 4.870527 5.410040 33 H 3.151431 1.079547 2.875833 4.061111 4.422478 34 H 5.108289 5.453036 4.159739 2.758273 2.217395 35 H 7.335332 6.885928 6.353186 5.387885 3.813760 36 H 5.941193 4.879536 2.757194 2.175039 2.211892 37 H 9.280040 9.328472 7.031515 5.733281 5.865827 38 H 11.216793 10.979400 8.587420 7.388098 7.377999 39 H 13.423437 12.993707 10.617366 9.476416 9.294793 40 H 12.358584 11.375059 9.326686 8.418919 7.830930 41 H 9.895468 8.986536 6.908802 5.948466 5.394073 42 H 4.146842 2.666929 1.086032 2.177926 2.917030 43 H 3.903943 3.176457 1.092792 2.119448 3.567915 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412416 1.445829 0.000000 19 C 2.785187 2.390206 1.354053 0.000000 20 C 2.439412 2.727569 2.345778 1.339305 0.000000 21 C 2.639377 3.742490 4.076507 3.661138 2.644189 22 C 3.099087 4.148881 4.668521 4.602317 3.857226 23 C 4.749365 5.609998 6.343049 6.641800 6.123225 24 C 4.811937 5.548795 5.977227 6.153045 5.720118 25 C 6.044808 6.596145 6.832618 7.030775 6.760171 26 C 7.159460 7.710523 8.056431 8.351772 8.087758 27 C 8.346355 8.785600 8.997104 9.293708 9.132134 28 C 8.576833 8.898232 8.882934 9.098916 9.044812 29 C 7.681366 7.962295 7.798481 7.910855 7.887387 30 C 6.374742 6.761106 6.697560 6.787294 6.657666 31 C 9.932367 10.177068 10.076321 10.295776 10.316730 32 H 5.543349 6.167432 6.856965 6.517880 5.703146 33 H 5.509149 6.107447 5.994496 4.913301 3.917261 34 H 1.082045 2.112302 3.396611 3.867156 3.430159 35 H 3.310452 2.180526 1.088827 2.160927 3.326606 36 H 3.477929 4.396184 4.395500 3.717239 2.708166 37 H 5.579918 6.385818 7.205821 7.610082 7.134689 38 H 7.260460 7.901037 8.426543 8.776715 8.433008 39 H 9.230369 9.679131 9.961530 10.309346 10.139964 40 H 8.140660 8.318093 7.967788 8.003497 8.076382 41 H 5.785166 6.132248 5.914275 5.878126 5.768276 42 H 4.309727 5.251630 5.279884 4.283580 2.976688 43 H 4.675581 5.871652 6.293829 5.559948 4.225020 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612493 2.217151 1.367518 0.000000 25 C 4.864845 3.588931 2.539677 1.475984 0.000000 26 C 6.094416 4.721521 3.027991 2.508421 1.400611 27 C 7.280151 5.974223 4.409507 3.779677 2.421948 28 C 7.451644 6.309566 5.209390 4.270350 2.794495 29 C 6.492374 5.521885 4.951061 3.765561 2.422125 30 C 5.132566 4.136932 3.769036 2.486388 1.400047 31 C 8.830022 7.727740 6.620729 5.705785 4.229944 32 H 6.294428 7.318697 9.048323 9.453598 10.879004 33 H 5.001244 6.454624 8.791388 8.601391 9.777236 34 H 2.953197 3.063081 4.299225 4.664753 5.990024 35 H 4.927740 5.331631 6.760831 6.310763 6.978096 36 H 1.085129 2.130229 4.480414 3.913796 4.952604 37 H 4.931734 3.482762 1.080095 2.211497 2.943745 38 H 6.289607 4.841243 2.736512 2.738324 2.162823 39 H 8.221065 6.865587 5.070273 4.653196 3.404457 40 H 6.952979 6.157417 5.890511 4.632891 3.404763 41 H 4.483757 3.744144 4.036326 2.679339 2.147718 42 H 2.759166 4.154232 6.486049 6.218689 7.371930 43 H 3.084058 4.121095 6.097026 6.160450 7.451780 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788395 2.425782 1.399083 0.000000 30 C 2.413167 2.788076 2.407809 1.386074 0.000000 31 C 3.720136 2.454030 1.435450 2.454275 3.720592 32 H 11.912395 13.227652 13.598365 12.713370 11.340953 33 H 11.050001 12.174104 12.166790 11.030189 9.782222 34 H 6.960115 8.220006 8.624643 7.874013 6.548721 35 H 8.154657 8.975188 8.769957 7.696026 6.727517 36 H 6.256187 7.325947 7.326801 6.256153 4.968224 37 H 2.921757 4.252281 5.282960 5.304794 4.305423 38 H 1.084244 2.131014 3.384516 3.872480 3.402053 39 H 2.146623 1.083921 2.157519 3.407777 3.871983 40 H 3.872435 3.407940 2.156919 1.084046 2.147466 41 H 3.392706 3.871346 3.392070 2.144438 1.083302 42 H 8.614332 9.736289 9.782029 8.713782 7.445714 43 H 8.520998 9.748965 10.031368 9.147694 7.829779 31 32 33 34 35 31 C 0.000000 32 H 15.006097 0.000000 33 H 13.455481 4.167123 0.000000 34 H 10.011668 5.501561 6.078426 0.000000 35 H 9.873225 7.869163 6.988440 4.191441 0.000000 36 H 8.645021 6.864129 4.862189 3.962603 5.183342 37 H 6.622850 9.745143 9.769861 5.004033 7.563957 38 H 4.583026 11.781198 11.258163 6.901588 8.593357 39 H 2.675872 14.044984 13.147197 9.023549 9.926301 40 H 2.676414 13.175361 11.215052 8.457187 7.788400 41 H 4.595967 10.706422 8.909112 6.114635 5.975481 42 H 11.090830 5.195957 2.573525 4.785744 6.274914 43 H 11.396249 4.810264 3.531622 4.753143 7.328294 36 37 38 39 40 36 H 0.000000 37 H 5.552373 0.000000 38 H 6.594216 2.277140 0.000000 39 H 8.315510 4.704994 2.453547 0.000000 40 H 6.586626 6.322699 4.956492 4.303143 0.000000 41 H 4.189679 4.778044 4.296355 4.955255 2.475167 42 H 2.492043 7.491398 8.827400 10.691468 8.992312 43 H 3.229655 6.972823 8.524405 10.600660 9.604399 41 42 43 41 H 0.000000 42 H 6.652031 0.000000 43 H 7.229950 1.775682 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257337 0.0643123 0.0619435 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3917826656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3576400368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2527 1761. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452160 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002838 -0.000007167 0.000028016 2 9 0.000003740 -0.000000460 0.000000111 3 9 -0.000004203 -0.000000572 -0.000000938 4 8 0.000004774 -0.000001384 0.000006319 5 1 -0.000001577 0.000000730 -0.000002841 6 7 -0.000000049 0.000002410 0.000000983 7 7 -0.000008626 0.000005953 0.000000556 8 7 0.000007168 -0.000005700 0.000001162 9 7 -0.000006044 0.000012324 -0.000003406 10 7 0.009138040 -0.013147888 -0.029213664 11 6 -0.000000127 0.000001466 0.000000189 12 6 0.000004752 0.000000304 -0.000000396 13 6 0.000003981 -0.000001367 0.000009150 14 6 -0.000020459 0.000002782 -0.000032194 15 6 0.000002565 0.000010545 0.000028025 16 6 -0.000001549 -0.000004760 -0.000005126 17 6 -0.000000650 -0.000004941 -0.000005489 18 6 -0.000001833 0.000003928 -0.000002199 19 6 -0.000001998 -0.000008103 -0.000001274 20 6 0.000000560 0.000010573 -0.000001102 21 6 0.000010206 -0.000008058 0.000004547 22 6 -0.000008720 0.000025579 0.000021814 23 6 -0.000006241 -0.000018084 -0.000009720 24 6 0.000011241 0.000021957 0.000010306 25 6 0.000017104 -0.000033688 -0.000075084 26 6 -0.000041697 -0.000005850 0.000131341 27 6 -0.000045803 -0.000357109 -0.000054919 28 6 -0.000227041 0.000319272 0.000721721 29 6 0.000143251 0.000218423 -0.000255655 30 6 -0.000026414 0.000097677 0.000087081 31 6 -0.008943950 0.012863179 0.028589131 32 1 0.000000846 0.000001464 -0.000000029 33 1 -0.000001187 0.000002640 -0.000000131 34 1 -0.000002063 0.000000319 0.000005469 35 1 -0.000000715 -0.000002454 0.000003925 36 1 0.000009415 -0.000008923 0.000002068 37 1 -0.000000768 -0.000003738 -0.000001093 38 1 -0.000002805 0.000008877 0.000016145 39 1 0.000006285 0.000001738 -0.000009884 40 1 -0.000002102 -0.000011538 -0.000005347 41 1 -0.000002809 0.000005924 0.000013429 42 1 -0.000007253 0.000005848 -0.000004306 43 1 0.000005593 0.000007873 0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213664 RMS 0.004104824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313390 RMS 0.002169233 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98235 0.00000 0.00000 0.00000 0.00000 2.98235 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78935 0.00000 0.00000 0.00001 0.00001 2.78935 R24 2.77219 0.00000 0.00000 0.00001 0.00001 2.77220 R25 2.99874 -0.00001 0.00000 -0.00001 -0.00001 2.99873 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55879 -0.00000 0.00000 -0.00000 -0.00000 2.55879 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53092 -0.00000 0.00000 -0.00001 -0.00001 2.53091 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86638 0.00000 0.00000 0.00000 0.00000 1.86638 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A7 2.27731 0.00000 0.00000 0.00000 0.00000 2.27731 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92390 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00352 -0.00000 0.00000 -0.00000 -0.00000 2.00352 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11372 0.00000 0.00000 0.00001 0.00001 2.11372 A25 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A26 2.02326 -0.00000 0.00000 -0.00001 -0.00001 2.02326 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.09282 0.00000 0.00000 0.00000 0.00000 2.09283 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11424 0.00000 0.00000 0.00000 0.00000 2.11425 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02667 0.00000 0.00000 0.00001 0.00001 2.02668 A46 2.12880 -0.00001 0.00000 -0.00001 -0.00001 2.12879 A47 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A48 1.94700 0.00000 0.00000 0.00001 0.00001 1.94701 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19524 -0.00001 0.00000 -0.00002 -0.00002 2.19522 A51 2.09552 0.00000 0.00000 0.00001 0.00001 2.09552 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10209 0.00001 0.00000 0.00001 0.00001 2.10210 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11816 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12370 -0.00000 0.00000 -0.00000 -0.00000 3.12370 D5 -0.84831 -0.00000 0.00000 -0.00001 -0.00001 -0.84831 D6 1.67873 0.00000 0.00000 0.00000 0.00000 1.67873 D7 2.90064 -0.00000 0.00000 -0.00000 -0.00000 2.90064 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D12 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11754 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13582 -0.00000 0.00000 -0.00000 -0.00000 3.13582 D18 -3.11925 0.00000 0.00000 0.00000 0.00000 -3.11925 D19 0.02071 0.00000 0.00000 0.00000 0.00000 0.02071 D20 -0.84288 0.00001 0.00000 0.00001 0.00001 -0.84287 D21 -2.99737 0.00001 0.00000 0.00001 0.00001 -2.99735 D22 1.21291 0.00001 0.00000 0.00001 0.00001 1.21292 D23 2.26987 0.00000 0.00000 0.00001 0.00001 2.26988 D24 0.11539 0.00000 0.00000 0.00001 0.00001 0.11539 D25 -1.95753 0.00000 0.00000 0.00000 0.00000 -1.95752 D26 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D27 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30529 -0.00000 0.00000 -0.00001 -0.00001 -1.30530 D32 -2.61131 -0.00000 0.00000 -0.00001 -0.00001 -2.61132 D33 -2.99293 -0.00000 0.00000 -0.00000 -0.00000 -2.99293 D34 0.80644 -0.00001 0.00000 -0.00001 -0.00001 0.80644 D35 -0.49958 -0.00000 0.00000 -0.00001 -0.00001 -0.49958 D36 -0.89582 0.00000 0.00000 0.00000 0.00000 -0.89582 D37 2.90354 -0.00000 0.00000 -0.00001 -0.00001 2.90354 D38 1.59752 -0.00000 0.00000 -0.00001 -0.00001 1.59752 D39 -0.03289 -0.00000 0.00000 -0.00001 -0.00001 -0.03290 D40 -2.58427 -0.00000 0.00000 -0.00000 -0.00000 -2.58427 D41 2.44121 0.00000 0.00000 0.00000 0.00000 2.44122 D42 -0.11016 0.00000 0.00000 0.00001 0.00001 -0.11016 D43 0.08230 -0.00000 0.00000 -0.00000 -0.00000 0.08230 D44 2.67914 -0.00000 0.00000 -0.00000 -0.00000 2.67913 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87301 0.00000 0.00000 0.00000 0.00000 -2.87301 D48 0.28453 0.00000 0.00000 0.00000 0.00000 0.28453 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90586 0.00000 0.00000 0.00000 0.00000 2.90586 D51 2.31266 0.00000 0.00000 0.00000 0.00000 2.31266 D52 -0.81299 0.00000 0.00000 0.00001 0.00001 -0.81298 D53 0.01621 -0.00000 0.00000 -0.00000 -0.00000 0.01621 D54 3.06268 -0.00000 0.00000 -0.00001 -0.00001 3.06268 D55 -2.55528 0.00000 0.00000 0.00000 0.00000 -2.55528 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 0.00000 0.00000 0.00000 0.00000 1.16960 D58 -2.06711 -0.00000 0.00000 -0.00000 -0.00000 -2.06711 D59 -0.23750 0.00000 0.00000 0.00000 0.00000 -0.23750 D60 -2.57422 -0.00000 0.00000 -0.00000 -0.00000 -2.57423 D61 2.28060 0.00000 0.00000 0.00001 0.00001 2.28060 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20728 -0.00000 0.00000 -0.00000 -0.00000 -0.20729 D65 -0.02922 -0.00000 0.00000 -0.00000 -0.00000 -0.02922 D66 2.91820 -0.00000 0.00000 -0.00000 -0.00000 2.91819 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85070 D68 0.45761 0.00000 0.00000 0.00000 0.00000 0.45762 D69 0.48153 0.00000 0.00000 0.00000 0.00000 0.48153 D70 -2.49335 0.00000 0.00000 0.00000 0.00000 -2.49334 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71509 -0.00000 0.00000 -0.00000 -0.00000 2.71509 D73 2.79708 -0.00000 0.00000 -0.00000 -0.00000 2.79707 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05515 0.00001 0.00000 0.00002 0.00002 -0.05513 D76 3.06989 0.00001 0.00000 0.00002 0.00002 3.06991 D77 1.28218 0.00001 0.00000 0.00001 0.00001 1.28219 D78 -1.87596 0.00001 0.00000 0.00001 0.00001 -1.87595 D79 -2.67283 0.00001 0.00000 0.00002 0.00002 -2.67281 D80 0.45222 0.00001 0.00000 0.00002 0.00002 0.45224 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D83 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12278 D84 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D85 -2.95949 0.00001 0.00000 0.00001 0.00001 -2.95948 D86 0.18273 0.00001 0.00000 0.00001 0.00001 0.18274 D87 0.19226 0.00001 0.00000 0.00001 0.00001 0.19227 D88 -2.94871 0.00001 0.00000 0.00001 0.00001 -2.94870 D89 -3.13225 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D97 -0.00467 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D103 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044217 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.229090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723739 5.242851 7.313554 2 9 0 -1.080041 8.008969 3.877603 3 9 0 3.941239 9.709951 4.072420 4 8 0 3.115478 5.632768 4.851944 5 1 0 3.284742 5.417859 3.912954 6 7 0 5.204140 7.490454 0.929558 7 7 0 4.351268 6.050289 2.436234 8 7 0 4.957181 7.086455 3.064099 9 7 0 2.066384 7.505458 8.474849 10 7 0 -0.530386 9.405694 15.367031 11 6 0 4.523342 6.341578 1.159384 12 6 0 5.454667 7.932316 2.151420 13 6 0 4.960961 7.155751 4.515361 14 6 0 3.562876 6.916929 5.055889 15 6 0 2.448501 8.029880 4.954871 16 6 0 1.092462 7.556301 4.614814 17 6 0 0.153027 8.430080 4.204173 18 6 0 0.393027 9.849061 4.343170 19 6 0 1.682127 10.263077 4.326864 20 6 0 2.690591 9.393777 4.471939 21 6 0 3.117529 7.538978 6.307475 22 6 0 2.336377 6.872804 7.369760 23 6 0 1.064271 5.466976 8.879780 24 6 0 1.344751 6.721252 9.346941 25 6 0 0.942651 7.282509 10.651428 26 6 0 0.401378 6.472528 11.657852 27 6 0 0.017966 7.014608 12.873803 28 6 0 0.178174 8.386499 13.102031 29 6 0 0.724323 9.205614 12.107663 30 6 0 1.102067 8.652134 10.894449 31 6 0 -0.215379 8.952686 14.360380 32 1 0 4.144876 5.702010 0.375390 33 1 0 5.978802 8.838034 2.416708 34 1 0 0.857240 6.504695 4.712887 35 1 0 -0.448453 10.486257 4.610446 36 1 0 3.761796 8.312759 6.712056 37 1 0 0.506191 4.674915 9.357057 38 1 0 0.285106 5.405838 11.502233 39 1 0 -0.398926 6.380205 13.647495 40 1 0 0.849027 10.267494 12.286535 41 1 0 1.525195 9.280292 10.119911 42 1 0 5.360487 8.121701 4.809951 43 1 0 5.604229 6.365712 4.910634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226696 0.000000 3 F 5.947877 5.305144 0.000000 4 O 2.854557 4.919150 4.232370 0.000000 5 H 3.745856 5.076064 4.344937 0.978028 0.000000 6 N 7.610540 6.960658 4.049527 4.816495 4.108576 7 N 5.598582 5.950889 4.029684 2.745389 1.928250 8 N 5.649060 6.161239 2.988575 2.949824 2.510343 9 N 2.566204 5.593584 5.268420 4.211057 5.162689 10 N 9.341779 11.587059 12.151389 11.751355 12.714319 11 C 6.849729 6.447232 4.491164 4.014909 3.157457 12 C 6.913803 6.759288 3.023357 4.248830 3.759531 13 C 4.687075 6.134200 2.785672 2.416314 2.488548 14 C 3.358871 4.913001 2.985187 1.375073 1.905484 15 C 3.722391 3.689383 2.414462 2.490301 2.933862 16 C 3.610229 2.338409 3.612193 2.801571 3.141915 17 C 4.721633 1.343294 4.000748 4.125612 4.354988 18 C 5.640137 2.402627 3.561246 5.044572 5.308734 19 C 5.841637 3.593384 2.339718 4.875445 5.120140 20 C 5.122477 4.060615 1.350446 3.803961 4.058745 21 C 2.868282 4.872859 3.222902 2.398376 3.203254 22 C 1.742191 5.015769 4.636533 2.912745 3.868561 23 C 1.714116 6.006794 7.027837 4.523095 5.440795 24 C 2.542433 6.119762 6.595047 4.952299 5.915286 25 C 3.988948 7.106598 7.626753 6.409121 7.373557 26 C 4.704643 8.067684 8.974982 7.375087 8.331240 27 C 6.079897 9.117345 10.006063 8.709436 9.670483 28 C 6.765927 9.317495 9.871478 9.180126 10.144098 29 C 6.299667 8.510086 8.669950 8.433759 9.383820 30 C 4.983222 7.376408 7.464581 7.048564 7.997867 31 C 8.196390 10.560628 11.121738 10.607865 11.571282 32 H 7.362802 6.699799 5.456472 4.593908 3.651703 33 H 7.416873 7.255951 2.766457 4.939912 4.603729 34 H 3.017705 2.591060 4.493876 2.424713 2.777386 35 H 6.286375 2.659496 4.490158 6.026298 6.333395 36 H 3.733606 5.618701 2.991994 3.325672 4.054997 37 H 2.445584 6.607304 8.067127 5.293572 6.157156 38 H 4.431846 8.171591 9.332461 7.231102 8.160583 39 H 6.776289 9.928121 11.027526 9.501127 10.452598 40 H 7.123391 8.918093 8.794562 9.049344 9.978403 41 H 4.920975 6.882581 6.526410 6.601886 7.519355 42 H 5.270839 6.508639 2.254053 3.352107 3.524782 43 H 4.700324 6.960381 3.827802 2.595098 2.697001 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186429 1.354616 0.000000 9 N 8.171729 6.618390 6.148860 0.000000 10 N 15.652271 14.223038 13.669469 7.606332 0.000000 11 C 1.355072 1.320910 2.090693 7.804312 15.387859 12 C 1.323236 2.200144 1.340133 7.186683 14.582320 13 C 3.609591 2.432394 1.452920 4.917155 12.368341 14 C 4.477643 2.869707 2.437222 3.778246 11.369626 15 C 4.907920 3.725968 3.280022 3.579284 10.916946 16 C 5.521898 4.199298 4.190647 3.981329 11.030143 17 C 6.092598 5.139479 5.117127 4.770171 11.226231 18 C 6.353156 5.808162 5.486303 5.036206 11.071350 19 C 5.624385 5.333515 4.734077 4.995788 11.292281 20 C 4.742261 4.252159 3.527489 4.469751 11.361244 21 C 5.768734 4.327218 3.756139 2.409054 9.943212 22 C 7.076847 5.392216 5.045094 1.301680 8.865112 23 C 9.189070 7.256989 7.183285 2.307294 7.755054 24 C 9.291872 7.566188 7.256522 1.377054 6.853018 25 C 10.616888 8.979224 8.586178 2.459671 5.377236 26 C 11.798262 10.040825 9.746016 3.737739 4.819715 27 C 13.030266 11.342410 10.983227 4.877268 3.497738 28 C 13.199710 11.688962 11.193261 5.074681 2.582835 29 C 12.163904 10.800340 10.207544 4.229538 3.498258 30 C 10.838615 9.426999 8.867222 2.845916 4.820450 31 C 14.556658 13.094405 12.563604 6.476140 1.147951 32 H 2.151204 2.100231 3.131403 8.554168 16.134579 33 H 2.151207 3.228122 2.128581 7.333747 14.505262 34 H 5.846439 4.194982 4.457181 4.076262 11.128885 35 H 7.380758 6.887839 6.570443 5.490280 10.811034 36 H 6.016131 4.873285 4.029932 2.575577 9.722444 37 H 10.050907 8.035799 8.076395 3.350294 7.718455 38 H 11.845843 9.956974 9.790549 4.092238 5.621436 39 H 13.941770 12.180541 11.882548 5.839539 3.482480 40 H 12.476374 11.272930 10.585333 4.862073 3.483523 41 H 10.059858 8.801051 8.147142 2.479748 5.636791 42 H 3.934510 3.308143 2.069394 4.966120 12.157424 43 H 4.156210 2.791426 2.085145 5.149660 12.498449 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480944 2.536733 0.000000 14 C 4.054167 3.611900 1.517843 0.000000 15 C 4.643388 4.111677 2.696243 1.578194 0.000000 16 C 5.018614 5.023796 3.890452 2.589650 1.476061 17 C 5.721209 5.706921 4.983672 3.826501 2.448041 18 C 6.284778 5.839339 5.305619 4.376449 2.812218 19 C 5.786500 4.939338 4.521257 3.907096 2.443131 20 C 4.862912 3.893686 3.188296 2.690103 1.466985 21 C 5.469270 4.784320 2.599380 1.466883 1.586859 22 C 6.605587 6.170686 3.887942 2.619207 2.680128 23 C 8.504975 8.403826 6.089687 4.792445 4.887686 24 C 8.791114 8.374580 6.050613 4.834407 4.713920 25 C 10.188504 9.645241 7.335816 6.189450 5.939437 26 C 11.279431 10.864573 8.501280 7.333381 7.179555 27 C 12.568969 12.056923 9.711677 8.584620 8.345523 28 C 12.872024 12.164027 9.905589 8.851907 8.465092 29 C 11.937338 11.096135 8.932753 7.938701 7.451011 30 C 10.574275 9.793050 7.604143 6.569270 6.121983 31 C 14.266733 13.499973 11.267114 10.246613 9.818932 32 H 1.080246 3.137531 4.463039 4.870505 5.410020 33 H 3.151432 1.079547 2.875835 4.061111 4.422490 34 H 5.108258 5.453031 4.159738 2.758270 2.217399 35 H 7.335321 6.885945 6.353194 5.387882 3.813759 36 H 5.941184 4.879544 2.757197 2.175040 2.211892 37 H 9.279931 9.328412 7.031468 5.733236 5.865799 38 H 11.216630 10.979305 8.587327 7.387999 7.377928 39 H 13.423232 12.993589 10.617238 9.476268 9.294675 40 H 12.358273 11.374776 9.326419 8.418641 7.830615 41 H 9.895249 8.986358 6.908628 5.948272 5.393853 42 H 4.146841 2.666932 1.086032 2.177928 2.917036 43 H 3.903943 3.176456 1.092792 2.119449 3.567917 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412415 1.445830 0.000000 19 C 2.785185 2.390204 1.354051 0.000000 20 C 2.439416 2.727571 2.345776 1.339302 0.000000 21 C 2.639374 3.742487 4.076504 3.661136 2.644191 22 C 3.099067 4.148863 4.668508 4.602305 3.857219 23 C 4.749316 5.609959 6.343032 6.641789 6.123213 24 C 4.811858 5.548726 5.977180 6.153009 5.720080 25 C 6.044676 6.596023 6.832525 7.030699 6.760091 26 C 7.159367 7.710448 8.056402 8.351764 8.087740 27 C 8.346188 8.785458 8.997027 9.293662 9.132069 28 C 8.576596 8.898000 8.882730 9.098735 9.044630 29 C 7.681050 7.961970 7.798149 7.910527 7.887071 30 C 6.374540 6.760901 6.697360 6.787104 6.657483 31 C 9.931585 10.176314 10.075621 10.295101 10.316030 32 H 5.543315 6.167399 6.856944 6.517869 5.703140 33 H 5.509159 6.107464 5.994524 4.913335 3.917290 34 H 1.082045 2.112300 3.396611 3.867155 3.430164 35 H 3.310450 2.180527 1.088827 2.160925 3.326604 36 H 3.477930 4.396187 4.395504 3.717245 2.708174 37 H 5.579871 6.385781 7.205807 7.610074 7.134679 38 H 7.260361 7.900959 8.426509 8.776694 8.432974 39 H 9.230209 9.678996 9.961457 10.309299 10.139900 40 H 8.140340 8.317757 7.967438 8.003152 8.076054 41 H 5.784936 6.132019 5.914054 5.877915 5.768068 42 H 4.309733 5.251638 5.279897 4.283596 2.976705 43 H 4.675581 5.871653 6.293835 5.559957 4.225035 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612446 2.217100 1.367522 0.000000 25 C 4.864751 3.588827 2.539624 1.475934 0.000000 26 C 6.094368 4.721459 3.027911 2.508411 1.400690 27 C 7.280035 5.974080 4.409324 3.779573 2.421933 28 C 7.451449 6.309362 5.209241 4.270205 2.794401 29 C 6.492094 5.521634 4.950980 3.765444 2.422110 30 C 5.132401 4.136783 3.769025 2.486359 1.400123 31 C 8.829277 7.726975 6.620020 5.705075 4.229285 32 H 6.294404 7.318650 9.048204 9.453480 10.878841 33 H 5.001250 6.454620 8.791356 8.601356 9.777172 34 H 2.953194 3.063058 4.299153 4.664656 5.989871 35 H 4.927736 5.331617 6.760822 6.310723 6.978011 36 H 1.085128 2.130227 4.480418 3.913773 4.952540 37 H 4.931723 3.482764 1.080097 2.211511 2.943712 38 H 6.289548 4.841181 2.736439 2.738329 2.162898 39 H 8.220956 6.865457 5.070113 4.653117 3.404467 40 H 6.952702 6.157176 5.890440 4.632795 3.404773 41 H 4.483566 3.743975 4.036305 2.679315 2.147792 42 H 2.759168 4.154228 6.486026 6.218655 7.371864 43 H 3.084055 4.121080 6.096971 6.160388 7.451681 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788616 2.426194 1.399285 0.000000 30 C 2.413385 2.788298 2.407812 1.385972 0.000000 31 C 3.719574 2.453672 1.434884 2.453925 3.720036 32 H 11.912238 13.227419 13.598110 12.713050 11.340746 33 H 11.049978 12.174041 12.166647 11.029926 9.782086 34 H 6.959984 8.219789 8.624387 7.873711 6.548522 35 H 8.154640 8.975130 8.769759 7.695694 6.727319 36 H 6.256177 7.325884 7.326634 6.255877 4.968073 37 H 2.921653 4.252062 5.282829 5.304776 4.305452 38 H 1.084235 2.130894 3.384543 3.872694 3.402244 39 H 2.146554 1.083913 2.157728 3.408183 3.872196 40 H 3.872647 3.408345 2.157132 1.084037 2.147399 41 H 3.392900 3.871562 3.392105 2.144325 1.083296 42 H 8.614307 9.736215 9.781875 8.713523 7.445577 43 H 8.520917 9.748819 10.031184 9.147445 7.829638 31 32 33 34 35 31 C 0.000000 32 H 15.005288 0.000000 33 H 13.454825 4.167124 0.000000 34 H 10.010858 5.501521 6.078430 0.000000 35 H 9.872557 7.869142 6.988471 4.191439 0.000000 36 H 8.644321 6.864117 4.862206 3.962603 5.183344 37 H 6.622177 9.745014 9.769825 5.003963 7.563951 38 H 4.582535 11.781009 11.258104 6.901452 8.593340 39 H 2.675734 14.044745 13.147126 9.023340 9.926247 40 H 2.676287 13.175039 11.214787 8.456883 7.788046 41 H 4.595488 10.706190 8.908958 6.114410 5.975269 42 H 11.090154 5.195955 2.573530 4.785746 6.274927 43 H 11.395524 4.810265 3.531621 4.753139 7.328299 36 37 38 39 40 36 H 0.000000 37 H 5.552378 0.000000 38 H 6.594191 2.277039 0.000000 39 H 8.315449 4.704797 2.453455 0.000000 40 H 6.586352 6.322683 4.956697 4.303558 0.000000 41 H 4.189508 4.778056 4.296514 4.955462 2.475083 42 H 2.492051 7.491375 8.827346 10.691391 8.992053 43 H 3.229655 6.972766 8.524295 10.600511 9.604154 41 42 43 41 H 0.000000 42 H 6.651877 0.000000 43 H 7.229790 1.775681 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258161 0.0643694 0.0619961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2635587809 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2294059060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2316 1643. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2357 1835. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464430 A.U. after 11 cycles NFock= 11 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 0.000024328 -0.000001416 -0.000016691 2 9 -0.000003355 -0.000002736 -0.000002039 3 9 0.000000692 0.000001374 -0.000001755 4 8 0.000009077 -0.000002620 -0.000002657 5 1 -0.000001756 0.000003303 0.000000856 6 7 -0.000000634 0.000002030 -0.000001085 7 7 -0.000006708 0.000007282 -0.000001501 8 7 0.000009107 -0.000005643 -0.000000935 9 7 -0.000005528 -0.000006617 -0.000002271 10 7 -0.008287964 0.011920127 0.026490131 11 6 0.000000426 0.000002238 -0.000000385 12 6 0.000003997 -0.000001286 0.000000791 13 6 0.000000152 -0.000000828 0.000009365 14 6 -0.000018592 0.000002795 -0.000023123 15 6 -0.000001622 0.000020023 0.000017105 16 6 0.000004532 -0.000002958 -0.000005737 17 6 0.000003835 0.000001050 -0.000002590 18 6 -0.000003763 -0.000001893 -0.000002518 19 6 -0.000002205 0.000003233 -0.000000794 20 6 -0.000002866 -0.000006194 0.000000504 21 6 0.000011749 -0.000015241 0.000003021 22 6 -0.000004243 -0.000013659 -0.000023029 23 6 -0.000002247 0.000018789 0.000003759 24 6 -0.000003166 -0.000023564 -0.000006615 25 6 -0.000020077 0.000030365 0.000066012 26 6 0.000057937 -0.000000720 -0.000111629 27 6 0.000037008 0.000322049 0.000047746 28 6 0.000205710 -0.000292419 -0.000654211 29 6 -0.000128281 -0.000200551 0.000233208 30 6 0.000003321 -0.000086392 -0.000086465 31 6 0.008109510 -0.011668845 -0.025923195 32 1 0.000000869 0.000001454 -0.000000191 33 1 -0.000001209 0.000002624 0.000000059 34 1 -0.000000849 0.000000510 0.000007728 35 1 -0.000001519 -0.000001694 0.000003008 36 1 0.000010358 -0.000007142 -0.000000642 37 1 0.000000617 0.000002944 -0.000000452 38 1 0.000006166 -0.000010663 -0.000014673 39 1 -0.000002801 -0.000005117 0.000009513 40 1 -0.000001641 0.000008724 0.000004858 41 1 0.000003600 -0.000006903 -0.000010986 42 1 -0.000007638 0.000006549 -0.000004474 43 1 0.000005676 0.000007636 0.000002980 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490131 RMS 0.003722196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208122 RMS 0.001967031 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98235 -0.00000 0.00000 -0.00000 -0.00000 2.98235 R22 2.77201 0.00000 0.00000 0.00001 0.00001 2.77201 R23 2.78935 -0.00000 0.00000 -0.00000 -0.00000 2.78935 R24 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R25 2.99873 0.00000 0.00000 0.00001 0.00001 2.99873 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73222 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55879 0.00000 0.00000 0.00000 0.00000 2.55879 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53091 0.00000 0.00000 0.00001 0.00001 2.53092 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04892 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86638 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09511 0.00000 0.00000 0.00001 0.00001 2.09511 A7 2.27731 -0.00000 0.00000 -0.00000 -0.00000 2.27731 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00352 0.00000 0.00000 0.00001 0.00001 2.00353 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11372 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A25 2.11387 -0.00000 0.00000 -0.00001 -0.00001 2.11387 A26 2.02326 0.00000 0.00000 0.00000 0.00000 2.02326 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02668 -0.00001 0.00000 -0.00001 -0.00001 2.02667 A46 2.12879 0.00000 0.00000 0.00000 0.00000 2.12880 A47 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A48 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94700 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19522 0.00001 0.00000 0.00002 0.00002 2.19524 A51 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10210 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11816 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14141 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12370 -0.00000 0.00000 -0.00000 -0.00000 3.12370 D5 -0.84831 -0.00000 0.00000 -0.00001 -0.00001 -0.84832 D6 1.67873 -0.00000 0.00000 -0.00000 -0.00000 1.67873 D7 2.90064 0.00000 0.00000 0.00000 0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D12 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D13 3.11754 -0.00000 0.00000 -0.00000 -0.00000 3.11753 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13582 -0.00000 0.00000 -0.00000 -0.00000 3.13582 D18 -3.11925 0.00000 0.00000 0.00000 0.00000 -3.11924 D19 0.02071 0.00000 0.00000 0.00000 0.00000 0.02072 D20 -0.84287 0.00001 0.00000 0.00001 0.00001 -0.84286 D21 -2.99735 0.00001 0.00000 0.00001 0.00001 -2.99734 D22 1.21292 0.00001 0.00000 0.00001 0.00001 1.21293 D23 2.26988 0.00000 0.00000 0.00000 0.00000 2.26988 D24 0.11539 0.00000 0.00000 0.00001 0.00001 0.11540 D25 -1.95752 0.00000 0.00000 0.00001 0.00001 -1.95751 D26 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D27 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17852 0.00000 0.00000 0.00000 0.00000 1.17852 D31 -1.30530 -0.00000 0.00000 -0.00000 -0.00000 -1.30530 D32 -2.61132 -0.00000 0.00000 -0.00000 -0.00000 -2.61132 D33 -2.99293 -0.00000 0.00000 -0.00000 -0.00000 -2.99293 D34 0.80644 -0.00000 0.00000 -0.00001 -0.00001 0.80643 D35 -0.49958 -0.00000 0.00000 -0.00001 -0.00001 -0.49959 D36 -0.89582 -0.00000 0.00000 -0.00000 -0.00000 -0.89583 D37 2.90354 -0.00000 0.00000 -0.00001 -0.00001 2.90353 D38 1.59752 -0.00000 0.00000 -0.00001 -0.00001 1.59751 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58427 0.00000 0.00000 0.00001 0.00001 -2.58427 D41 2.44122 0.00000 0.00000 0.00001 0.00001 2.44122 D42 -0.11016 0.00001 0.00000 0.00001 0.00001 -0.11015 D43 0.08230 -0.00000 0.00000 -0.00001 -0.00001 0.08229 D44 2.67913 -0.00000 0.00000 -0.00000 -0.00000 2.67913 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87301 0.00000 0.00000 0.00001 0.00001 -2.87300 D48 0.28453 0.00001 0.00000 0.00001 0.00001 0.28454 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90586 0.00000 0.00000 0.00000 0.00000 2.90587 D51 2.31266 0.00000 0.00000 0.00000 0.00000 2.31267 D52 -0.81298 0.00000 0.00000 0.00001 0.00001 -0.81298 D53 0.01621 -0.00000 0.00000 -0.00000 -0.00000 0.01621 D54 3.06268 -0.00000 0.00000 -0.00000 -0.00000 3.06268 D55 -2.55528 0.00000 0.00000 0.00000 0.00000 -2.55528 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 -0.00000 0.00000 -0.00000 -0.00000 1.16960 D58 -2.06711 -0.00000 0.00000 -0.00000 -0.00000 -2.06711 D59 -0.23750 -0.00000 0.00000 -0.00001 -0.00001 -0.23750 D60 -2.57423 -0.00000 0.00000 -0.00000 -0.00000 -2.57423 D61 2.28060 -0.00000 0.00000 -0.00000 -0.00000 2.28060 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20729 -0.00000 0.00000 -0.00000 -0.00000 -0.20729 D65 -0.02922 -0.00000 0.00000 -0.00000 -0.00000 -0.02923 D66 2.91819 -0.00000 0.00000 -0.00000 -0.00000 2.91819 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45762 0.00000 0.00000 0.00000 0.00000 0.45762 D69 0.48153 0.00000 0.00000 0.00000 0.00000 0.48153 D70 -2.49334 0.00000 0.00000 0.00000 0.00000 -2.49334 D71 -0.24877 0.00000 0.00000 0.00000 0.00000 -0.24877 D72 2.71509 -0.00000 0.00000 -0.00000 -0.00000 2.71509 D73 2.79707 -0.00000 0.00000 -0.00000 -0.00000 2.79707 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05513 0.00001 0.00000 0.00002 0.00002 -0.05512 D76 3.06991 0.00001 0.00000 0.00001 0.00001 3.06992 D77 1.28219 0.00001 0.00000 0.00002 0.00002 1.28221 D78 -1.87595 0.00001 0.00000 0.00002 0.00002 -1.87593 D79 -2.67281 0.00001 0.00000 0.00002 0.00002 -2.67279 D80 0.45224 0.00001 0.00000 0.00001 0.00001 0.45225 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13918 0.00000 0.00000 0.00000 0.00000 3.13919 D83 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12278 D84 0.00906 0.00000 0.00000 0.00000 0.00000 0.00907 D85 -2.95948 0.00001 0.00000 0.00002 0.00002 -2.95946 D86 0.18274 0.00001 0.00000 0.00002 0.00002 0.18276 D87 0.19227 0.00001 0.00000 0.00002 0.00002 0.19229 D88 -2.94870 0.00001 0.00000 0.00002 0.00002 -2.94868 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D97 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044163 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.910099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723927 5.242519 7.312823 2 9 0 -1.079852 8.008885 3.877001 3 9 0 3.941435 9.709839 4.071960 4 8 0 3.115678 5.632609 4.851174 5 1 0 3.284946 5.417779 3.912168 6 7 0 5.204386 7.490630 0.928946 7 7 0 4.351491 6.050338 2.435487 8 7 0 4.957394 7.086450 3.063451 9 7 0 2.066553 7.505058 8.474245 10 7 0 -0.537682 9.415626 15.390401 11 6 0 4.523586 6.341735 1.158665 12 6 0 5.454893 7.932388 2.150850 13 6 0 4.961151 7.155631 4.514721 14 6 0 3.563064 6.916757 5.055221 15 6 0 2.448687 8.029712 4.954287 16 6 0 1.092651 7.556161 4.614191 17 6 0 0.153218 8.429972 4.203608 18 6 0 0.393218 9.848941 4.342709 19 6 0 1.682320 10.262957 4.326439 20 6 0 2.690783 9.393641 4.471455 21 6 0 3.117712 7.538707 6.306858 22 6 0 2.336557 6.872458 7.369104 23 6 0 1.064454 5.466580 8.879083 24 6 0 1.344916 6.720824 9.346327 25 6 0 0.942800 7.282030 10.650889 26 6 0 0.401578 6.472091 11.657262 27 6 0 0.018160 7.014220 12.873308 28 6 0 0.178288 8.385902 13.101641 29 6 0 0.724338 9.204916 12.107418 30 6 0 1.102144 8.651561 10.894049 31 6 0 -0.215421 8.952235 14.360520 32 1 0 4.145132 5.702232 0.374611 33 1 0 5.979022 8.838086 2.416223 34 1 0 0.857427 6.504549 4.712190 35 1 0 -0.448262 10.486118 4.610031 36 1 0 3.761983 8.312457 6.711494 37 1 0 0.506376 4.674494 9.356318 38 1 0 0.285315 5.405393 11.501622 39 1 0 -0.398716 6.379773 13.646985 40 1 0 0.849012 10.266795 12.286369 41 1 0 1.525250 9.279815 10.119569 42 1 0 5.360665 8.121564 4.809389 43 1 0 5.604422 6.365568 4.909939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226742 0.000000 3 F 5.947897 5.305146 0.000000 4 O 2.854620 4.919163 4.232358 0.000000 5 H 3.745924 5.076073 4.344916 0.978026 0.000000 6 N 7.610617 6.960694 4.049504 4.816515 4.108598 7 N 5.598666 5.950912 4.029658 2.745410 1.928273 8 N 5.649119 6.161257 2.988550 2.949835 2.510352 9 N 2.566199 5.593600 5.268430 4.211101 5.162728 10 N 9.368937 11.611686 12.176049 11.778522 12.741472 11 C 6.849819 6.447267 4.491138 4.014933 3.157484 12 C 6.913860 6.759314 3.023334 4.248842 3.759544 13 C 4.687109 6.134203 2.785649 2.416313 2.488547 14 C 3.358908 4.913004 2.985176 1.375073 1.905480 15 C 3.722420 3.689386 2.414461 2.490303 2.933859 16 C 3.610272 2.338413 3.612190 2.801580 3.141921 17 C 4.721674 1.343297 4.000747 4.125621 4.354992 18 C 5.640168 2.402629 3.561249 5.044579 5.308733 19 C 5.841663 3.593387 2.339722 4.875447 5.120135 20 C 5.122499 4.060617 1.350448 3.803956 4.058732 21 C 2.868289 4.872865 3.222903 2.398380 3.203255 22 C 1.742179 5.015785 4.636541 2.912769 3.868583 23 C 1.714141 6.006845 7.027852 4.523178 5.440883 24 C 2.542475 6.119814 6.595079 4.952395 5.915381 25 C 3.989041 7.106686 7.626819 6.409265 7.373699 26 C 4.704743 8.067765 8.974988 7.375222 8.331378 27 C 6.080096 9.117484 10.006106 8.709656 9.670705 28 C 6.766112 9.317674 9.871637 9.180364 10.144333 29 C 6.299834 8.510309 8.670250 8.434035 9.384095 30 C 4.983309 7.376524 7.464745 7.048740 7.998039 31 C 8.197140 10.561313 11.122404 10.608666 11.572079 32 H 7.362904 6.699839 5.456446 4.593935 3.651732 33 H 7.416915 7.255973 2.766439 4.939920 4.603737 34 H 3.017754 2.591064 4.493872 2.424725 2.777400 35 H 6.286400 2.659497 4.490163 6.026306 6.333396 36 H 3.733602 5.618707 2.991993 3.325671 4.054991 37 H 2.445599 6.607359 8.067141 5.293653 6.157247 38 H 4.431949 8.171701 9.332489 7.231255 8.160745 39 H 6.776472 9.928270 11.027572 9.501343 10.452821 40 H 7.123552 8.918304 8.794873 9.049618 9.978676 41 H 4.921083 6.882693 6.526595 6.602087 7.519553 42 H 5.270858 6.508632 2.254026 3.352105 3.524779 43 H 4.700354 6.960386 3.827778 2.595097 2.697002 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171766 6.618440 6.148894 0.000000 10 N 15.678350 14.249877 13.695789 7.633186 0.000000 11 C 1.355072 1.320911 2.090694 7.804361 15.414525 12 C 1.323236 2.200142 1.340133 7.186709 14.608103 13 C 3.609594 2.432400 1.452923 4.917177 12.394562 14 C 4.477658 2.869722 2.437232 3.778276 11.396333 15 C 4.907938 3.725981 3.280032 3.579301 10.943110 16 C 5.521928 4.199320 4.190664 3.981346 11.056325 17 C 6.092625 5.139495 5.117139 4.770185 11.251365 18 C 6.353169 5.808167 5.486306 5.036212 11.095307 19 C 5.624385 5.333510 4.734072 4.995793 11.316256 20 C 4.742260 4.252151 3.527482 4.469758 11.386257 21 C 5.768749 4.327235 3.756149 2.409074 9.969729 22 C 7.076879 5.392255 5.045119 1.301700 8.892141 23 C 9.189151 7.257087 7.183352 2.307268 7.781971 24 C 9.291955 7.566291 7.256598 1.377065 6.880186 25 C 10.617006 8.979369 8.586293 2.459743 5.404354 26 C 11.798354 10.040957 9.746101 3.737748 4.845920 27 C 13.030414 11.342616 10.983376 4.877354 3.522992 28 C 13.199912 11.689197 11.193466 5.074862 2.609860 29 C 12.164204 10.800641 10.207840 4.229775 3.523503 30 C 10.838793 9.427189 8.867401 2.846051 4.846649 31 C 14.557397 13.095194 12.564352 6.476879 1.174410 32 H 2.151203 2.100232 3.131404 8.554224 16.161436 33 H 2.151207 3.228121 2.128581 7.333759 14.530323 34 H 5.846481 4.195017 4.457205 4.076281 11.155488 35 H 7.380770 6.887845 6.570446 5.490280 10.833759 36 H 6.016128 4.873289 4.029928 2.575591 9.748206 37 H 10.050996 8.035904 8.076464 3.350268 7.744583 38 H 11.845969 9.957136 9.790660 4.092238 5.646406 39 H 13.941926 12.180751 11.882698 5.839611 3.503601 40 H 12.476676 11.273231 10.585632 4.862292 3.504629 41 H 10.060059 8.801265 8.147347 2.479891 5.661785 42 H 3.934506 3.308144 2.069393 4.966128 12.182895 43 H 4.156212 2.791436 2.085146 5.149683 12.524712 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480949 2.536734 0.000000 14 C 4.054184 3.611910 1.517844 0.000000 15 C 4.643406 4.111691 2.696240 1.578192 0.000000 16 C 5.018646 5.023818 3.890452 2.589650 1.476059 17 C 5.721235 5.706939 4.983669 3.826501 2.448041 18 C 6.284789 5.839346 5.305612 4.376448 2.812219 19 C 5.786499 4.939336 4.521245 3.907093 2.443133 20 C 4.862908 3.893683 3.188281 2.690095 1.466983 21 C 5.469289 4.784329 2.599379 1.466886 1.586861 22 C 6.605627 6.170708 3.887953 2.619224 2.680140 23 C 8.505078 8.403885 6.089729 4.792492 4.887716 24 C 8.791215 8.374645 6.050672 4.834476 4.713970 25 C 10.188646 9.645341 7.335917 6.189564 5.939528 26 C 11.279561 10.864636 8.501343 7.333462 7.179604 27 C 12.569167 12.057039 9.711804 8.584773 8.345632 28 C 12.872254 12.164212 9.905783 8.852116 8.465280 29 C 11.937642 11.096428 8.933040 7.938987 7.451293 30 C 10.574463 9.793220 7.604313 6.569443 6.122144 31 C 14.267512 13.500688 11.267850 10.247376 9.819661 32 H 1.080246 3.137530 4.463045 4.870522 5.410039 33 H 3.151431 1.079547 2.875832 4.061117 4.422499 34 H 5.108304 5.453061 4.159742 2.758270 2.217395 35 H 7.335333 6.885952 6.353186 5.387881 3.813759 36 H 5.941187 4.879536 2.757185 2.175038 2.211892 37 H 9.280042 9.328476 7.031510 5.733282 5.865828 38 H 11.216793 10.979398 8.587408 7.388095 7.377997 39 H 13.423437 12.993709 10.617362 9.476416 9.294784 40 H 12.358576 11.375075 9.326711 8.418927 7.830896 41 H 9.895460 8.986552 6.908827 5.948474 5.394037 42 H 4.146840 2.666926 1.086032 2.177926 2.917027 43 H 3.903951 3.176453 1.092792 2.119448 3.567913 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412416 1.445830 0.000000 19 C 2.785185 2.390204 1.354052 0.000000 20 C 2.439412 2.727569 2.345778 1.339305 0.000000 21 C 2.639375 3.742491 4.076510 3.661141 2.644193 22 C 3.099080 4.148877 4.668520 4.602317 3.857227 23 C 4.749363 5.610001 6.343054 6.641804 6.123229 24 C 4.811917 5.548774 5.977210 6.153034 5.720112 25 C 6.044777 6.596108 6.832584 7.030753 6.760158 26 C 7.159445 7.710509 8.056418 8.351763 8.087752 27 C 8.346331 8.785573 8.997079 9.293691 9.132124 28 C 8.576791 8.898178 8.882881 9.098881 9.044793 29 C 7.681309 7.962219 7.798404 7.910804 7.887360 30 C 6.374686 6.761033 6.697488 6.787246 6.657640 31 C 9.932322 10.177009 10.076262 10.295737 10.316708 32 H 5.543350 6.167427 6.856957 6.517868 5.703136 33 H 5.509176 6.107479 5.994529 4.913332 3.917287 34 H 1.082045 2.112302 3.396611 3.867155 3.430160 35 H 3.310450 2.180526 1.088827 2.160927 3.326606 36 H 3.477930 4.396190 4.395509 3.717249 2.708174 37 H 5.579919 6.385825 7.205830 7.610089 7.134695 38 H 7.260462 7.901047 8.426554 8.776720 8.433010 39 H 9.230354 9.679118 9.961518 10.309337 10.139958 40 H 8.140591 8.317997 7.967690 8.003431 8.076348 41 H 5.785094 6.132153 5.914178 5.878060 5.768241 42 H 4.309725 5.251627 5.279881 4.283576 2.976684 43 H 4.675581 5.871652 6.293829 5.559946 4.225020 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612494 2.217151 1.367518 0.000000 25 C 4.864846 3.588930 2.539676 1.475984 0.000000 26 C 6.094414 4.721519 3.027992 2.508421 1.400611 27 C 7.280149 5.974222 4.409507 3.779677 2.421947 28 C 7.451646 6.309566 5.209388 4.270350 2.794494 29 C 6.492379 5.521886 4.951058 3.765561 2.422125 30 C 5.132571 4.136934 3.769033 2.486388 1.400047 31 C 8.830023 7.727740 6.620727 5.705785 4.229944 32 H 6.294425 7.318695 9.048323 9.453594 10.878997 33 H 5.001252 6.454632 8.791393 8.601400 9.777247 34 H 2.953191 3.063066 4.299214 4.664724 5.989984 35 H 4.927741 5.331626 6.760834 6.310739 6.978051 36 H 1.085129 2.130231 4.480415 3.913803 4.952615 37 H 4.931734 3.482762 1.080095 2.211497 2.943744 38 H 6.289601 4.841238 2.736515 2.738323 2.162823 39 H 8.221062 6.865585 5.070274 4.653195 3.404457 40 H 6.952986 6.157419 5.890508 4.632891 3.404763 41 H 4.483766 3.744148 4.036323 2.679339 2.147718 42 H 2.759161 4.154230 6.486045 6.218691 7.371937 43 H 3.084050 4.121089 6.097016 6.160450 7.451787 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788395 2.425782 1.399083 0.000000 30 C 2.413167 2.788076 2.407809 1.386074 0.000000 31 C 3.720136 2.454030 1.435450 2.454275 3.720592 32 H 11.912393 13.227647 13.598354 12.713355 11.340939 33 H 11.050006 12.174112 12.166805 11.030210 9.782243 34 H 6.960092 8.219975 8.624594 7.873950 6.548659 35 H 8.154638 8.975153 8.769887 7.695927 6.727425 36 H 6.256188 7.325952 7.326816 6.256177 4.968249 37 H 2.921760 4.252281 5.282957 5.304789 4.305418 38 H 1.084244 2.131014 3.384516 3.872480 3.402053 39 H 2.146623 1.083921 2.157519 3.407778 3.871983 40 H 3.872435 3.407940 2.156919 1.084046 2.147466 41 H 3.392706 3.871346 3.392071 2.144438 1.083302 42 H 8.614329 9.736291 9.782042 8.713805 7.445736 43 H 8.520992 9.748965 10.031384 9.147722 7.829805 31 32 33 34 35 31 C 0.000000 32 H 15.006086 0.000000 33 H 13.455497 4.167123 0.000000 34 H 10.011616 5.501573 6.078453 0.000000 35 H 9.873148 7.869156 6.988475 4.191438 0.000000 36 H 8.645036 6.864122 4.862192 3.962600 5.183349 37 H 6.622847 9.745145 9.769866 5.004025 7.563964 38 H 4.583026 11.781200 11.258160 6.901583 8.593366 39 H 2.675872 14.044983 13.147200 9.023527 9.926282 40 H 2.676414 13.175342 11.215079 8.457113 7.788273 41 H 4.595967 10.706404 8.909139 6.114559 5.975360 42 H 11.090846 5.195955 2.573522 4.785743 6.274909 43 H 11.396268 4.810275 3.531613 4.753145 7.328292 36 37 38 39 40 36 H 0.000000 37 H 5.552373 0.000000 38 H 6.594207 2.277150 0.000000 39 H 8.315510 4.704997 2.453548 0.000000 40 H 6.586658 6.322692 4.956493 4.303143 0.000000 41 H 4.189716 4.778037 4.296354 4.955255 2.475167 42 H 2.492033 7.491393 8.827386 10.691464 8.992344 43 H 3.229639 6.972811 8.524385 10.600653 9.604438 41 42 43 41 H 0.000000 42 H 6.652064 0.000000 43 H 7.229988 1.775683 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257345 0.0643125 0.0619435 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3922305116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3580878705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2788 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3155 490. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452160 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002890 -0.000007144 0.000027996 2 9 0.000003739 -0.000000466 0.000000109 3 9 -0.000004191 -0.000000537 -0.000000892 4 8 0.000004497 -0.000001205 0.000005962 5 1 -0.000001523 0.000000701 -0.000002830 6 7 -0.000000072 0.000002423 0.000000986 7 7 -0.000008384 0.000005809 0.000000559 8 7 0.000006743 -0.000005421 0.000001166 9 7 -0.000005950 0.000012287 -0.000003363 10 7 0.009138287 -0.013147961 -0.029213560 11 6 -0.000000146 0.000001478 0.000000186 12 6 0.000004737 0.000000315 -0.000000399 13 6 0.000003866 -0.000001300 0.000008685 14 6 -0.000019761 0.000002375 -0.000030941 15 6 0.000002369 0.000010338 0.000027492 16 6 -0.000001614 -0.000004603 -0.000004917 17 6 -0.000000749 -0.000004903 -0.000005305 18 6 -0.000001780 0.000003863 -0.000002042 19 6 -0.000001982 -0.000008052 -0.000001333 20 6 0.000000661 0.000010463 -0.000001180 21 6 0.000010161 -0.000007766 0.000004203 22 6 -0.000008610 0.000025442 0.000021832 23 6 -0.000006237 -0.000018083 -0.000009722 24 6 0.000011156 0.000021985 0.000010270 25 6 0.000017162 -0.000033700 -0.000075060 26 6 -0.000041942 -0.000005806 0.000131243 27 6 -0.000045612 -0.000357143 -0.000054844 28 6 -0.000227074 0.000319280 0.000721706 29 6 0.000143118 0.000218448 -0.000255707 30 6 -0.000026169 0.000097630 0.000087177 31 6 -0.008944189 0.012863245 0.028589032 32 1 0.000000871 0.000001448 -0.000000028 33 1 -0.000001100 0.000002589 -0.000000130 34 1 -0.000002009 0.000000289 0.000005293 35 1 -0.000000733 -0.000002426 0.000003802 36 1 0.000009138 -0.000008758 0.000002192 37 1 -0.000000742 -0.000003749 -0.000001081 38 1 -0.000002757 0.000008869 0.000016165 39 1 0.000006244 0.000001745 -0.000009900 40 1 -0.000002088 -0.000011540 -0.000005342 41 1 -0.000002882 0.000005938 0.000013401 42 1 -0.000007128 0.000005760 -0.000004194 43 1 0.000005563 0.000007842 0.000003309 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213560 RMS 0.004104824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313394 RMS 0.002169233 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98235 0.00000 0.00000 0.00000 0.00000 2.98235 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78935 0.00000 0.00000 0.00001 0.00001 2.78935 R24 2.77220 0.00000 0.00000 0.00001 0.00001 2.77220 R25 2.99873 -0.00001 0.00000 -0.00001 -0.00001 2.99873 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73222 R29 2.55879 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53092 -0.00000 0.00000 -0.00001 -0.00001 2.53091 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04892 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86638 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A7 2.27731 0.00000 0.00000 0.00000 0.00000 2.27731 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89053 0.00000 0.00000 0.00000 0.00000 1.89054 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00353 -0.00000 0.00000 -0.00000 -0.00000 2.00353 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11372 0.00000 0.00000 0.00001 0.00001 2.11372 A25 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A26 2.02326 -0.00000 0.00000 -0.00001 -0.00001 2.02325 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02667 0.00000 0.00000 0.00001 0.00001 2.02667 A46 2.12880 -0.00001 0.00000 -0.00001 -0.00001 2.12879 A47 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A48 1.94700 0.00000 0.00000 0.00001 0.00001 1.94701 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19524 -0.00001 0.00000 -0.00002 -0.00002 2.19522 A51 2.09552 0.00000 0.00000 0.00001 0.00001 2.09552 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07711 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12370 -0.00000 0.00000 -0.00000 -0.00000 3.12369 D5 -0.84832 -0.00000 0.00000 -0.00001 -0.00001 -0.84833 D6 1.67873 0.00000 0.00000 0.00000 0.00000 1.67873 D7 2.90064 -0.00000 0.00000 -0.00000 -0.00000 2.90064 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D12 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11753 -0.00000 0.00000 -0.00000 -0.00000 3.11753 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13582 -0.00000 0.00000 -0.00000 -0.00000 3.13582 D18 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D19 0.02072 0.00000 0.00000 0.00000 0.00000 0.02072 D20 -0.84286 0.00001 0.00000 0.00001 0.00001 -0.84285 D21 -2.99734 0.00001 0.00000 0.00001 0.00001 -2.99733 D22 1.21293 0.00001 0.00000 0.00001 0.00001 1.21294 D23 2.26988 0.00000 0.00000 0.00001 0.00001 2.26989 D24 0.11540 0.00000 0.00000 0.00001 0.00001 0.11541 D25 -1.95751 0.00000 0.00000 0.00000 0.00000 -1.95751 D26 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D27 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13048 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30530 -0.00000 0.00000 -0.00001 -0.00001 -1.30531 D32 -2.61132 -0.00000 0.00000 -0.00001 -0.00001 -2.61133 D33 -2.99293 -0.00000 0.00000 -0.00000 -0.00000 -2.99293 D34 0.80643 -0.00001 0.00000 -0.00001 -0.00001 0.80642 D35 -0.49959 -0.00000 0.00000 -0.00001 -0.00001 -0.49959 D36 -0.89583 0.00000 0.00000 0.00000 0.00000 -0.89583 D37 2.90353 -0.00000 0.00000 -0.00001 -0.00001 2.90353 D38 1.59751 -0.00000 0.00000 -0.00001 -0.00001 1.59751 D39 -0.03290 -0.00000 0.00000 -0.00001 -0.00001 -0.03290 D40 -2.58427 -0.00000 0.00000 -0.00000 -0.00000 -2.58427 D41 2.44122 0.00000 0.00000 0.00000 0.00000 2.44122 D42 -0.11015 0.00000 0.00000 0.00001 0.00001 -0.11014 D43 0.08229 -0.00000 0.00000 -0.00000 -0.00000 0.08229 D44 2.67913 -0.00000 0.00000 -0.00000 -0.00000 2.67912 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87300 0.00000 0.00000 0.00000 0.00000 -2.87300 D48 0.28454 0.00000 0.00000 0.00000 0.00000 0.28454 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90587 0.00000 0.00000 0.00000 0.00000 2.90587 D51 2.31267 0.00000 0.00000 0.00000 0.00000 2.31267 D52 -0.81298 0.00000 0.00000 0.00001 0.00001 -0.81297 D53 0.01621 -0.00000 0.00000 -0.00000 -0.00000 0.01621 D54 3.06268 -0.00000 0.00000 -0.00001 -0.00001 3.06267 D55 -2.55528 0.00000 0.00000 0.00000 0.00000 -2.55527 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 0.00000 0.00000 0.00000 0.00000 1.16960 D58 -2.06711 -0.00000 0.00000 -0.00000 -0.00000 -2.06712 D59 -0.23750 0.00000 0.00000 0.00000 0.00000 -0.23750 D60 -2.57423 -0.00000 0.00000 -0.00000 -0.00000 -2.57423 D61 2.28060 0.00000 0.00000 0.00001 0.00001 2.28060 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20729 -0.00000 0.00000 -0.00000 -0.00000 -0.20729 D65 -0.02923 -0.00000 0.00000 -0.00000 -0.00000 -0.02923 D66 2.91819 -0.00000 0.00000 -0.00000 -0.00000 2.91819 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85070 D68 0.45762 0.00000 0.00000 0.00000 0.00000 0.45762 D69 0.48153 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49334 0.00000 0.00000 0.00000 0.00000 -2.49333 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71509 -0.00000 0.00000 -0.00000 -0.00000 2.71508 D73 2.79707 -0.00000 0.00000 -0.00000 -0.00000 2.79707 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05512 0.00001 0.00000 0.00002 0.00002 -0.05510 D76 3.06992 0.00001 0.00000 0.00002 0.00002 3.06994 D77 1.28221 0.00001 0.00000 0.00001 0.00001 1.28222 D78 -1.87593 0.00001 0.00000 0.00001 0.00001 -1.87592 D79 -2.67279 0.00001 0.00000 0.00002 0.00002 -2.67277 D80 0.45225 0.00001 0.00000 0.00002 0.00002 0.45227 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D83 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12277 D84 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D85 -2.95946 0.00001 0.00000 0.00001 0.00001 -2.95945 D86 0.18276 0.00001 0.00000 0.00001 0.00001 0.18277 D87 0.19229 0.00001 0.00000 0.00001 0.00001 0.19231 D88 -2.94868 0.00001 0.00000 0.00001 0.00001 -2.94867 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D92 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D97 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00131 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044217 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.229009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723778 5.242832 7.313568 2 9 0 -1.080040 8.009005 3.877650 3 9 0 3.941255 9.709941 4.072416 4 8 0 3.115467 5.632765 4.851933 5 1 0 3.284716 5.417862 3.912939 6 7 0 5.204136 7.490452 0.929547 7 7 0 4.351235 6.050296 2.436217 8 7 0 4.957177 7.086442 3.064087 9 7 0 2.066393 7.505453 8.474847 10 7 0 -0.530435 9.405707 15.367003 11 6 0 4.523311 6.341591 1.159368 12 6 0 5.454678 7.932299 2.151411 13 6 0 4.960961 7.155733 4.515349 14 6 0 3.562876 6.916921 5.055881 15 6 0 2.448512 8.029883 4.954887 16 6 0 1.092465 7.556317 4.614841 17 6 0 0.153035 8.430105 4.204209 18 6 0 0.393047 9.849083 4.343209 19 6 0 1.682151 10.263087 4.326892 20 6 0 2.690610 9.393780 4.471954 21 6 0 3.117549 7.538964 6.307478 22 6 0 2.336397 6.872792 7.369764 23 6 0 1.064301 5.466962 8.879789 24 6 0 1.344765 6.721245 9.346942 25 6 0 0.942651 7.282506 10.651423 26 6 0 0.401417 6.472520 11.657863 27 6 0 0.017991 7.014604 12.873807 28 6 0 0.178147 8.386505 13.102013 29 6 0 0.724257 9.205626 12.107628 30 6 0 1.102015 8.652141 10.894421 31 6 0 -0.215419 8.952696 14.360356 32 1 0 4.144825 5.702037 0.375372 33 1 0 5.978834 8.838004 2.416703 34 1 0 0.857233 6.504714 4.712919 35 1 0 -0.448424 10.486284 4.610501 36 1 0 3.761833 8.312733 6.712058 37 1 0 0.506225 4.674899 9.357070 38 1 0 0.285188 5.405822 11.502261 39 1 0 -0.398870 6.380197 13.647513 40 1 0 0.848921 10.267514 12.286483 41 1 0 1.525115 9.280304 10.119870 42 1 0 5.360495 8.121681 4.809940 43 1 0 5.604225 6.365690 4.910619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226723 0.000000 3 F 5.947885 5.305141 0.000000 4 O 2.854556 4.919149 4.232369 0.000000 5 H 3.745857 5.076057 4.344931 0.978028 0.000000 6 N 7.610546 6.960680 4.049522 4.816498 4.108580 7 N 5.598579 5.950884 4.029669 2.745386 1.928250 8 N 5.649058 6.161249 2.988574 2.949825 2.510346 9 N 2.566205 5.593552 5.268423 4.211060 5.162689 10 N 9.341778 11.586979 12.151389 11.751357 12.714317 11 C 6.849732 6.447237 4.491150 4.014909 3.157458 12 C 6.913805 6.759313 3.023363 4.248833 3.759535 13 C 4.687065 6.134201 2.785672 2.416314 2.488553 14 C 3.358870 4.912997 2.985186 1.375074 1.905484 15 C 3.722401 3.689384 2.414463 2.490303 2.933862 16 C 3.610248 2.338409 3.612192 2.801571 3.141913 17 C 4.721658 1.343294 4.000746 4.125611 4.354983 18 C 5.640161 2.402628 3.561245 5.044573 5.308729 19 C 5.841654 3.593383 2.339718 4.875444 5.120135 20 C 5.122489 4.060615 1.350445 3.803961 4.058741 21 C 2.868281 4.872859 3.222907 2.398377 3.203254 22 C 1.742191 5.015764 4.636538 2.912746 3.868562 23 C 1.714116 6.006795 7.027843 4.523096 5.440795 24 C 2.542433 6.119735 6.595050 4.952300 5.915286 25 C 3.988948 7.106552 7.626755 6.409123 7.373556 26 C 4.704643 8.067665 8.974984 7.375089 8.331240 27 C 6.079897 9.117311 10.006064 8.709438 9.670483 28 C 6.765926 9.317426 9.871478 9.180128 10.144097 29 C 6.299666 8.509990 8.669950 8.433761 9.383818 30 C 4.983220 7.376318 7.464581 7.048566 7.997865 31 C 8.196389 10.560552 11.121738 10.607867 11.571280 32 H 7.362806 6.699796 5.456453 4.593907 3.651702 33 H 7.416876 7.255984 2.766476 4.939917 4.603734 34 H 3.017718 2.591060 4.493876 2.424715 2.777388 35 H 6.286400 2.659497 4.490158 6.026297 6.333390 36 H 3.733601 5.618705 2.992004 3.325670 4.054995 37 H 2.445584 6.607310 8.067133 5.293572 6.157156 38 H 4.431846 8.171604 9.332463 7.231103 8.160584 39 H 6.776289 9.928104 11.027527 9.501129 10.452599 40 H 7.123390 8.917973 8.794562 9.049346 9.978400 41 H 4.920973 6.882466 6.526409 6.601888 7.519352 42 H 5.270829 6.508636 2.254052 3.352106 3.524785 43 H 4.700303 6.960381 3.827802 2.595099 2.697011 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186429 1.354616 0.000000 9 N 8.171733 6.618387 6.148864 0.000000 10 N 15.652273 14.223035 13.669478 7.606332 0.000000 11 C 1.355072 1.320910 2.090693 7.804310 15.387854 12 C 1.323236 2.200144 1.340133 7.186690 14.582331 13 C 3.609591 2.432396 1.452921 4.917159 12.368355 14 C 4.477645 2.869702 2.437223 3.778249 11.369630 15 C 4.907933 3.725966 3.280031 3.579269 10.916922 16 C 5.521917 4.199296 4.190659 3.981302 11.030097 17 C 6.092617 5.139472 5.117137 4.770143 11.226170 18 C 6.353173 5.808154 5.486312 5.036181 11.071288 19 C 5.624397 5.333504 4.734083 4.995770 11.292240 20 C 4.742269 4.252151 3.527495 4.469740 11.361222 21 C 5.768738 4.327214 3.756141 2.409054 9.943214 22 C 7.076851 5.392213 5.045096 1.301680 8.865112 23 C 9.189075 7.256986 7.183286 2.307295 7.755052 24 C 9.291876 7.566185 7.256525 1.377054 6.853017 25 C 10.616891 8.979221 8.586182 2.459671 5.377235 26 C 11.798265 10.040821 9.746016 3.737737 4.819715 27 C 13.030268 11.342407 10.983230 4.877267 3.497737 28 C 13.199712 11.688959 11.193268 5.074681 2.582835 29 C 12.163907 10.800337 10.207555 4.229540 3.498258 30 C 10.838618 9.426996 8.867233 2.845919 4.820451 31 C 14.556660 13.094402 12.563612 6.476140 1.147951 32 H 2.151204 2.100231 3.131403 8.554163 16.134567 33 H 2.151207 3.228122 2.128581 7.333758 14.505279 34 H 5.846464 4.194987 4.457196 4.076230 11.128832 35 H 7.380776 6.887832 6.570452 5.490249 10.810953 36 H 6.016129 4.873277 4.029929 2.575587 9.722460 37 H 10.050912 8.035797 8.076395 3.350294 7.718452 38 H 11.845844 9.956970 9.790544 4.092234 5.621436 39 H 13.941772 12.180538 11.882548 5.839537 3.482479 40 H 12.476377 11.272927 10.585347 4.862076 3.483523 41 H 10.059861 8.801047 8.147156 2.479754 5.636791 42 H 3.934507 3.308141 2.069393 4.966125 12.157441 43 H 4.156211 2.791437 2.085146 5.149665 12.498469 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480945 2.536733 0.000000 14 C 4.054165 3.611904 1.517843 0.000000 15 C 4.643391 4.111694 2.696244 1.578192 0.000000 16 C 5.018621 5.023818 3.890453 2.589647 1.476062 17 C 5.721212 5.706944 4.983672 3.826498 2.448042 18 C 6.284777 5.839362 5.305620 4.376447 2.812219 19 C 5.786496 4.939357 4.521257 3.907093 2.443130 20 C 4.862908 3.893702 3.188296 2.690102 1.466986 21 C 5.469269 4.784326 2.599377 1.466884 1.586857 22 C 6.605588 6.170692 3.887940 2.619209 2.680124 23 C 8.504976 8.403830 6.089683 4.792445 4.887685 24 C 8.791112 8.374586 6.050615 4.834409 4.713909 25 C 10.188501 9.645248 7.335822 6.189452 5.939420 26 C 11.279430 10.864576 8.501277 7.333381 7.179545 27 C 12.568967 12.056928 9.711678 8.584621 8.345509 28 C 12.872020 12.164036 9.905600 8.851910 8.465070 29 C 11.937332 11.096147 8.932772 7.938707 7.450982 30 C 10.574269 9.793062 7.604161 6.569275 6.121954 31 C 14.266727 13.499983 11.267127 10.246616 9.818908 32 H 1.080246 3.137531 4.463040 4.870501 5.410019 33 H 3.151431 1.079547 2.875833 4.061117 4.422511 34 H 5.108273 5.453055 4.159741 2.758268 2.217399 35 H 7.335322 6.885969 6.353194 5.387879 3.813757 36 H 5.941179 4.879544 2.757188 2.175039 2.211892 37 H 9.279933 9.328416 7.031463 5.733237 5.865800 38 H 11.216630 10.979304 8.587315 7.387996 7.377925 39 H 13.423231 12.993591 10.617234 9.476268 9.294665 40 H 12.358265 11.374793 9.326445 8.418648 7.830580 41 H 9.895242 8.986374 6.908653 5.948280 5.393817 42 H 4.146838 2.666929 1.086032 2.177927 2.917032 43 H 3.903951 3.176453 1.092792 2.119449 3.567916 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412415 1.445831 0.000000 19 C 2.785184 2.390203 1.354050 0.000000 20 C 2.439416 2.727571 2.345777 1.339301 0.000000 21 C 2.639372 3.742488 4.076507 3.661138 2.644195 22 C 3.099060 4.148859 4.668506 4.602305 3.857220 23 C 4.749313 5.609962 6.343038 6.641794 6.123217 24 C 4.811837 5.548704 5.977163 6.152997 5.720074 25 C 6.044645 6.595986 6.832491 7.030676 6.760079 26 C 7.159351 7.710433 8.056389 8.351755 8.087734 27 C 8.346165 8.785432 8.997002 9.293645 9.132059 28 C 8.576554 8.897946 8.882677 9.098700 9.044611 29 C 7.680993 7.961894 7.798072 7.910476 7.887044 30 C 6.374484 6.760828 6.697289 6.787057 6.657458 31 C 9.931540 10.176255 10.075563 10.295062 10.316009 32 H 5.543317 6.167394 6.856936 6.517857 5.703130 33 H 5.509186 6.107495 5.994558 4.913366 3.917316 34 H 1.082045 2.112300 3.396610 3.867153 3.430165 35 H 3.310448 2.180527 1.088826 2.160925 3.326603 36 H 3.477931 4.396192 4.395513 3.717254 2.708181 37 H 5.579872 6.385788 7.205816 7.610081 7.134685 38 H 7.260364 7.900969 8.426519 8.776699 8.432976 39 H 9.230195 9.678983 9.961444 10.309290 10.139894 40 H 8.140270 8.317661 7.967340 8.003086 8.076020 41 H 5.784864 6.131923 5.913957 5.877850 5.768033 42 H 4.309730 5.251635 5.279895 4.283593 2.976702 43 H 4.675581 5.871652 6.293835 5.559956 4.225034 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612447 2.217100 1.367522 0.000000 25 C 4.864752 3.588827 2.539623 1.475934 0.000000 26 C 6.094366 4.721457 3.027913 2.508411 1.400690 27 C 7.280034 5.974078 4.409324 3.779573 2.421933 28 C 7.451451 6.309362 5.209240 4.270205 2.794400 29 C 6.492099 5.521636 4.950978 3.765444 2.422110 30 C 5.132406 4.136785 3.769022 2.486359 1.400123 31 C 8.829279 7.726975 6.620018 5.705074 4.229284 32 H 6.294401 7.318648 9.048205 9.453475 10.878834 33 H 5.001258 6.454628 8.791362 8.601365 9.777184 34 H 2.953188 3.063044 4.299141 4.664627 5.989832 35 H 4.927737 5.331612 6.760825 6.310699 6.977967 36 H 1.085129 2.130229 4.480418 3.913779 4.952550 37 H 4.931723 3.482764 1.080097 2.211511 2.943710 38 H 6.289542 4.841177 2.736442 2.738328 2.162898 39 H 8.220953 6.865455 5.070115 4.653116 3.404467 40 H 6.952709 6.157178 5.890437 4.632795 3.404773 41 H 4.483575 3.743978 4.036301 2.679315 2.147792 42 H 2.759164 4.154226 6.486022 6.218657 7.371871 43 H 3.084047 4.121074 6.096961 6.160389 7.451689 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788616 2.426194 1.399285 0.000000 30 C 2.413385 2.788298 2.407812 1.385972 0.000000 31 C 3.719574 2.453672 1.434884 2.453925 3.720036 32 H 11.912236 13.227414 13.598100 12.713035 11.340732 33 H 11.049983 12.174049 12.166662 11.029947 9.782106 34 H 6.959961 8.219758 8.624338 7.873648 6.548460 35 H 8.154621 8.975095 8.769689 7.695595 6.727227 36 H 6.256178 7.325889 7.326649 6.255901 4.968098 37 H 2.921656 4.252062 5.282826 5.304771 4.305446 38 H 1.084235 2.130895 3.384543 3.872694 3.402244 39 H 2.146554 1.083913 2.157728 3.408183 3.872196 40 H 3.872648 3.408345 2.157132 1.084037 2.147399 41 H 3.392900 3.871562 3.392105 2.144326 1.083296 42 H 8.614304 9.736217 9.781889 8.713546 7.445600 43 H 8.520911 9.748819 10.031200 9.147473 7.829665 31 32 33 34 35 31 C 0.000000 32 H 15.005276 0.000000 33 H 13.454842 4.167123 0.000000 34 H 10.010806 5.501533 6.078457 0.000000 35 H 9.872480 7.869135 6.988506 4.191436 0.000000 36 H 8.644337 6.864110 4.862209 3.962599 5.183351 37 H 6.622174 9.745015 9.769830 5.003955 7.563958 38 H 4.582535 11.781011 11.258101 6.901447 8.593349 39 H 2.675734 14.044743 13.147130 9.023319 9.926228 40 H 2.676287 13.175020 11.214814 8.456809 7.787918 41 H 4.595488 10.706172 8.908985 6.114334 5.975147 42 H 11.090169 5.195953 2.573527 4.785745 6.274923 43 H 11.395543 4.810275 3.531612 4.753141 7.328296 36 37 38 39 40 36 H 0.000000 37 H 5.552378 0.000000 38 H 6.594183 2.277049 0.000000 39 H 8.315449 4.704800 2.453456 0.000000 40 H 6.586383 6.322677 4.956697 4.303558 0.000000 41 H 4.189545 4.778049 4.296514 4.955462 2.475083 42 H 2.492042 7.491371 8.827333 10.691387 8.992085 43 H 3.229639 6.972755 8.524275 10.600504 9.604193 41 42 43 41 H 0.000000 42 H 6.651910 0.000000 43 H 7.229828 1.775682 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258168 0.0643696 0.0619961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2640106499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2298577628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464430 A.U. after 11 cycles NFock= 11 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 0.000024274 -0.000001394 -0.000016711 2 9 -0.000003357 -0.000002741 -0.000002038 3 9 0.000000703 0.000001407 -0.000001710 4 8 0.000008810 -0.000002448 -0.000002996 5 1 -0.000001701 0.000003274 0.000000867 6 7 -0.000000653 0.000002041 -0.000001082 7 7 -0.000006475 0.000007144 -0.000001497 8 7 0.000008694 -0.000005370 -0.000000931 9 7 -0.000005436 -0.000006652 -0.000002229 10 7 -0.008288247 0.011920214 0.026490000 11 6 0.000000410 0.000002247 -0.000000387 12 6 0.000003980 -0.000001274 0.000000788 13 6 0.000000045 -0.000000765 0.000008920 14 6 -0.000017923 0.000002411 -0.000021918 15 6 -0.000001806 0.000019819 0.000016580 16 6 0.000004470 -0.000002808 -0.000005535 17 6 0.000003739 0.000001087 -0.000002412 18 6 -0.000003711 -0.000001956 -0.000002367 19 6 -0.000002189 0.000003283 -0.000000850 20 6 -0.000002772 -0.000006298 0.000000433 21 6 0.000011703 -0.000014960 0.000002698 22 6 -0.000004136 -0.000013789 -0.000023011 23 6 -0.000002244 0.000018789 0.000003756 24 6 -0.000003248 -0.000023536 -0.000006648 25 6 -0.000020022 0.000030354 0.000066034 26 6 0.000057698 -0.000000677 -0.000111724 27 6 0.000037166 0.000322020 0.000047807 28 6 0.000205693 -0.000292415 -0.000654218 29 6 -0.000128389 -0.000200530 0.000233165 30 6 0.000003562 -0.000086438 -0.000086370 31 6 0.008109788 -0.011668934 -0.025923065 32 1 0.000000893 0.000001440 -0.000000190 33 1 -0.000001126 0.000002575 0.000000059 34 1 -0.000000796 0.000000481 0.000007555 35 1 -0.000001537 -0.000001667 0.000002888 36 1 0.000010092 -0.000006982 -0.000000526 37 1 0.000000643 0.000002932 -0.000000441 38 1 0.000006213 -0.000010671 -0.000014654 39 1 -0.000002839 -0.000005111 0.000009498 40 1 -0.000001628 0.000008721 0.000004863 41 1 0.000003531 -0.000006890 -0.000011013 42 1 -0.000007515 0.000006463 -0.000004365 43 1 0.000005644 0.000007603 0.000002975 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490000 RMS 0.003722196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208119 RMS 0.001967031 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98235 -0.00000 0.00000 -0.00000 -0.00000 2.98235 R22 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R23 2.78935 -0.00000 0.00000 -0.00000 -0.00000 2.78935 R24 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R25 2.99873 0.00000 0.00000 0.00001 0.00001 2.99873 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73222 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55879 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53091 0.00000 0.00000 0.00001 0.00001 2.53092 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64571 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86638 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09511 0.00000 0.00000 0.00001 0.00001 2.09512 A7 2.27731 -0.00000 0.00000 -0.00000 -0.00000 2.27731 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00353 0.00000 0.00000 0.00001 0.00001 2.00353 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11372 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A25 2.11387 -0.00000 0.00000 -0.00001 -0.00001 2.11386 A26 2.02325 0.00000 0.00000 0.00000 0.00000 2.02326 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.09283 0.00000 0.00000 0.00000 0.00000 2.09284 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11164 0.00000 0.00000 0.00000 0.00000 2.11164 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02667 -0.00000 0.00000 -0.00001 -0.00001 2.02667 A46 2.12879 0.00000 0.00000 0.00000 0.00000 2.12879 A47 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A48 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19522 0.00001 0.00000 0.00002 0.00002 2.19523 A51 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07711 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14141 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12369 -0.00000 0.00000 -0.00000 -0.00000 3.12369 D5 -0.84833 -0.00000 0.00000 -0.00001 -0.00001 -0.84833 D6 1.67873 -0.00000 0.00000 -0.00000 -0.00000 1.67873 D7 2.90064 0.00000 0.00000 0.00000 0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13290 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11753 -0.00000 0.00000 -0.00000 -0.00000 3.11753 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13582 -0.00000 0.00000 -0.00000 -0.00000 3.13582 D18 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11924 D19 0.02072 0.00000 0.00000 0.00000 0.00000 0.02072 D20 -0.84285 0.00001 0.00000 0.00001 0.00001 -0.84284 D21 -2.99733 0.00001 0.00000 0.00001 0.00001 -2.99732 D22 1.21294 0.00001 0.00000 0.00001 0.00001 1.21295 D23 2.26989 0.00000 0.00000 0.00000 0.00000 2.26989 D24 0.11541 0.00000 0.00000 0.00001 0.00001 0.11541 D25 -1.95751 0.00000 0.00000 0.00001 0.00001 -1.95750 D26 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D27 -3.13048 0.00000 0.00000 0.00000 0.00000 -3.13048 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30531 -0.00000 0.00000 -0.00000 -0.00000 -1.30532 D32 -2.61133 -0.00000 0.00000 -0.00000 -0.00000 -2.61133 D33 -2.99293 -0.00000 0.00000 -0.00000 -0.00000 -2.99293 D34 0.80642 -0.00000 0.00000 -0.00001 -0.00001 0.80642 D35 -0.49959 -0.00000 0.00000 -0.00000 -0.00000 -0.49960 D36 -0.89583 -0.00000 0.00000 -0.00000 -0.00000 -0.89583 D37 2.90353 -0.00000 0.00000 -0.00001 -0.00001 2.90352 D38 1.59751 -0.00000 0.00000 -0.00001 -0.00001 1.59750 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58427 0.00000 0.00000 0.00001 0.00001 -2.58426 D41 2.44122 0.00000 0.00000 0.00001 0.00001 2.44123 D42 -0.11014 0.00001 0.00000 0.00001 0.00001 -0.11013 D43 0.08229 -0.00000 0.00000 -0.00001 -0.00001 0.08228 D44 2.67912 -0.00000 0.00000 -0.00000 -0.00000 2.67912 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87300 0.00000 0.00000 0.00001 0.00001 -2.87299 D48 0.28454 0.00001 0.00000 0.00001 0.00001 0.28455 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90587 0.00000 0.00000 0.00000 0.00000 2.90587 D51 2.31267 0.00000 0.00000 0.00000 0.00000 2.31267 D52 -0.81297 0.00000 0.00000 0.00001 0.00001 -0.81297 D53 0.01621 -0.00000 0.00000 -0.00000 -0.00000 0.01620 D54 3.06267 -0.00000 0.00000 -0.00000 -0.00000 3.06267 D55 -2.55527 0.00000 0.00000 0.00000 0.00000 -2.55527 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 -0.00000 0.00000 -0.00000 -0.00000 1.16960 D58 -2.06712 -0.00000 0.00000 -0.00000 -0.00000 -2.06712 D59 -0.23750 -0.00000 0.00000 -0.00001 -0.00001 -0.23751 D60 -2.57423 -0.00000 0.00000 -0.00000 -0.00000 -2.57424 D61 2.28060 -0.00000 0.00000 -0.00000 -0.00000 2.28060 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20729 -0.00000 0.00000 -0.00000 -0.00000 -0.20729 D65 -0.02923 -0.00000 0.00000 -0.00000 -0.00000 -0.02923 D66 2.91819 -0.00000 0.00000 -0.00000 -0.00000 2.91818 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45762 0.00000 0.00000 0.00000 0.00000 0.45762 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49333 0.00000 0.00000 0.00000 0.00000 -2.49333 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71508 -0.00000 0.00000 -0.00000 -0.00000 2.71508 D73 2.79707 -0.00000 0.00000 -0.00000 -0.00000 2.79707 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05510 0.00001 0.00000 0.00002 0.00002 -0.05508 D76 3.06994 0.00001 0.00000 0.00001 0.00001 3.06996 D77 1.28222 0.00001 0.00000 0.00002 0.00002 1.28224 D78 -1.87592 0.00001 0.00000 0.00002 0.00002 -1.87590 D79 -2.67277 0.00001 0.00000 0.00002 0.00002 -2.67276 D80 0.45227 0.00001 0.00000 0.00001 0.00001 0.45228 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D83 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D84 0.00907 0.00000 0.00000 0.00000 0.00000 0.00907 D85 -2.95945 0.00001 0.00000 0.00002 0.00002 -2.95943 D86 0.18277 0.00001 0.00000 0.00002 0.00002 0.18279 D87 0.19231 0.00001 0.00000 0.00002 0.00002 0.19233 D88 -2.94867 0.00001 0.00000 0.00002 0.00002 -2.94865 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D97 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044162 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.910007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723966 5.242500 7.312837 2 9 0 -1.079851 8.008921 3.877048 3 9 0 3.941451 9.709830 4.071957 4 8 0 3.115668 5.632606 4.851163 5 1 0 3.284920 5.417783 3.912153 6 7 0 5.204381 7.490628 0.928935 7 7 0 4.351459 6.050345 2.435470 8 7 0 4.957390 7.086438 3.063438 9 7 0 2.066561 7.505052 8.474243 10 7 0 -0.537733 9.415640 15.390373 11 6 0 4.523555 6.341747 1.158649 12 6 0 5.454904 7.932371 2.150841 13 6 0 4.961152 7.155614 4.514709 14 6 0 3.563064 6.916749 5.055213 15 6 0 2.448699 8.029715 4.954302 16 6 0 1.092654 7.556177 4.614217 17 6 0 0.153226 8.429997 4.203644 18 6 0 0.393239 9.848964 4.342749 19 6 0 1.682344 10.262967 4.326466 20 6 0 2.690801 9.393643 4.471470 21 6 0 3.117733 7.538693 6.306861 22 6 0 2.336578 6.872447 7.369108 23 6 0 1.064484 5.466565 8.879093 24 6 0 1.344930 6.720817 9.346328 25 6 0 0.942800 7.282028 10.650883 26 6 0 0.401617 6.472083 11.657273 27 6 0 0.018185 7.014217 12.873312 28 6 0 0.178261 8.385908 13.101623 29 6 0 0.724273 9.204928 12.107383 30 6 0 1.102091 8.651569 10.894021 31 6 0 -0.215462 8.952245 14.360496 32 1 0 4.145081 5.702259 0.374592 33 1 0 5.979054 8.838056 2.416218 34 1 0 0.857421 6.504568 4.712221 35 1 0 -0.448232 10.486146 4.610085 36 1 0 3.762019 8.312432 6.711496 37 1 0 0.506410 4.674478 9.356331 38 1 0 0.285397 5.405377 11.501651 39 1 0 -0.398660 6.379765 13.647003 40 1 0 0.848906 10.266815 12.286317 41 1 0 1.525169 9.279827 10.119528 42 1 0 5.360672 8.121544 4.809377 43 1 0 5.604419 6.365545 4.909923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226769 0.000000 3 F 5.947905 5.305144 0.000000 4 O 2.854619 4.919161 4.232356 0.000000 5 H 3.745925 5.076067 4.344910 0.978026 0.000000 6 N 7.610622 6.960716 4.049499 4.816518 4.108602 7 N 5.598664 5.950907 4.029643 2.745407 1.928272 8 N 5.649117 6.161267 2.988549 2.949836 2.510355 9 N 2.566199 5.593568 5.268433 4.211103 5.162728 10 N 9.368936 11.611606 12.176049 11.778524 12.741470 11 C 6.849822 6.447272 4.491124 4.014933 3.157485 12 C 6.913863 6.759339 3.023340 4.248845 3.759548 13 C 4.687099 6.134204 2.785649 2.416313 2.488551 14 C 3.358907 4.913001 2.985175 1.375073 1.905480 15 C 3.722431 3.689387 2.414462 2.490305 2.933860 16 C 3.610291 2.338413 3.612189 2.801580 3.141919 17 C 4.721699 1.343297 4.000746 4.125620 4.354987 18 C 5.640192 2.402630 3.561249 5.044579 5.308729 19 C 5.841680 3.593386 2.339722 4.875446 5.120129 20 C 5.122512 4.060617 1.350448 3.803956 4.058729 21 C 2.868288 4.872865 3.222909 2.398381 3.203255 22 C 1.742179 5.015779 4.636546 2.912771 3.868584 23 C 1.714141 6.006846 7.027858 4.523178 5.440883 24 C 2.542474 6.119788 6.595083 4.952396 5.915380 25 C 3.989041 7.106640 7.626821 6.409267 7.373698 26 C 4.704743 8.067746 8.974990 7.375224 8.331379 27 C 6.080095 9.117450 10.006108 8.709657 9.670705 28 C 6.766111 9.317604 9.871638 9.180366 10.144331 29 C 6.299833 8.510212 8.670250 8.434037 9.384092 30 C 4.983308 7.376434 7.464746 7.048741 7.998037 31 C 8.197139 10.561236 11.122405 10.608668 11.572077 32 H 7.362908 6.699836 5.456427 4.593934 3.651731 33 H 7.416918 7.256006 2.766458 4.939924 4.603743 34 H 3.017767 2.591064 4.493872 2.424727 2.777402 35 H 6.286425 2.659499 4.490163 6.026305 6.333391 36 H 3.733597 5.618712 2.992003 3.325669 4.054989 37 H 2.445600 6.607365 8.067148 5.293653 6.157247 38 H 4.431949 8.171714 9.332491 7.231255 8.160746 39 H 6.776472 9.928252 11.027574 9.501344 10.452822 40 H 7.123551 8.918183 8.794872 9.049620 9.978672 41 H 4.921081 6.882578 6.526594 6.602089 7.519549 42 H 5.270847 6.508630 2.254026 3.352105 3.524781 43 H 4.700333 6.960386 3.827778 2.595098 2.697012 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171769 6.618437 6.148898 0.000000 10 N 15.678352 14.249874 13.695797 7.633186 0.000000 11 C 1.355072 1.320911 2.090694 7.804359 15.414519 12 C 1.323236 2.200142 1.340133 7.186716 14.608113 13 C 3.609594 2.432402 1.452923 4.917182 12.394576 14 C 4.477659 2.869717 2.437233 3.778279 11.396337 15 C 4.907951 3.725978 3.280041 3.579286 10.943086 16 C 5.521947 4.199319 4.190675 3.981320 11.056278 17 C 6.092644 5.139488 5.117149 4.770157 11.251303 18 C 6.353185 5.808160 5.486316 5.036187 11.095246 19 C 5.624396 5.333500 4.734079 4.995776 11.316215 20 C 4.742268 4.252143 3.527488 4.469748 11.386235 21 C 5.768752 4.327231 3.756150 2.409075 9.969731 22 C 7.076883 5.392252 5.045121 1.301700 8.892141 23 C 9.189156 7.257085 7.183352 2.307269 7.781970 24 C 9.291958 7.566288 7.256601 1.377065 6.880186 25 C 10.617008 8.979366 8.586297 2.459743 5.404354 26 C 11.798357 10.040954 9.746101 3.737745 4.845920 27 C 13.030417 11.342613 10.983378 4.877353 3.522991 28 C 13.199915 11.689193 11.193473 5.074862 2.609860 29 C 12.164206 10.800638 10.207851 4.229778 3.523503 30 C 10.838796 9.427186 8.867411 2.846054 4.846649 31 C 14.557399 13.095191 12.564360 6.476879 1.174410 32 H 2.151203 2.100232 3.131404 8.554219 16.161423 33 H 2.151207 3.228121 2.128580 7.333770 14.530341 34 H 5.846506 4.195023 4.457220 4.076249 11.155434 35 H 7.380788 6.887838 6.570455 5.490248 10.833678 36 H 6.016127 4.873281 4.029925 2.575601 9.748222 37 H 10.051001 8.035902 8.076464 3.350268 7.744579 38 H 11.845970 9.957132 9.790655 4.092234 5.646406 39 H 13.941928 12.180748 11.882697 5.839608 3.503600 40 H 12.476679 11.273228 10.585647 4.862296 3.504629 41 H 10.060061 8.801261 8.147361 2.479897 5.661785 42 H 3.934503 3.308143 2.069392 4.966133 12.182911 43 H 4.156214 2.791447 2.085147 5.149688 12.524732 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480950 2.536733 0.000000 14 C 4.054181 3.611914 1.517844 0.000000 15 C 4.643409 4.111707 2.696241 1.578191 0.000000 16 C 5.018652 5.023840 3.890453 2.589647 1.476060 17 C 5.721237 5.706962 4.983670 3.826498 2.448042 18 C 6.284788 5.839369 5.305613 4.376446 2.812220 19 C 5.786494 4.939355 4.521245 3.907090 2.443132 20 C 4.862904 3.893699 3.188281 2.690094 1.466984 21 C 5.469287 4.784334 2.599375 1.466887 1.586860 22 C 6.605627 6.170713 3.887952 2.619225 2.680135 23 C 8.505079 8.403889 6.089725 4.792493 4.887716 24 C 8.791214 8.374651 6.050674 4.834478 4.713959 25 C 10.188643 9.645348 7.335923 6.189566 5.939512 26 C 11.279560 10.864639 8.501341 7.333462 7.179595 27 C 12.569165 12.057044 9.711806 8.584774 8.345619 28 C 12.872249 12.164221 9.905794 8.852120 8.465258 29 C 11.937635 11.096441 8.933059 7.938992 7.451264 30 C 10.574457 9.793233 7.604331 6.569449 6.122116 31 C 14.267507 13.500698 11.267863 10.247379 9.819638 32 H 1.080246 3.137530 4.463046 4.870518 5.410038 33 H 3.151430 1.079547 2.875830 4.061123 4.422521 34 H 5.108319 5.453085 4.159745 2.758268 2.217396 35 H 7.335334 6.885975 6.353186 5.387878 3.813758 36 H 5.941182 4.879536 2.757176 2.175036 2.211892 37 H 9.280044 9.328480 7.031505 5.733282 5.865829 38 H 11.216794 10.979396 8.587396 7.388092 7.377994 39 H 13.423436 12.993711 10.617359 9.476416 9.294775 40 H 12.358568 11.375092 9.326737 8.418934 7.830862 41 H 9.895452 8.986569 6.908853 5.948481 5.394000 42 H 4.146837 2.666923 1.086032 2.177926 2.917023 43 H 3.903959 3.176450 1.092792 2.119448 3.567912 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412416 1.445830 0.000000 19 C 2.785184 2.390203 1.354052 0.000000 20 C 2.439412 2.727570 2.345779 1.339304 0.000000 21 C 2.639373 3.742492 4.076513 3.661144 2.644196 22 C 3.099073 4.148873 4.668519 4.602316 3.857228 23 C 4.749361 5.610003 6.343059 6.641809 6.123234 24 C 4.811896 5.548753 5.977192 6.153023 5.720106 25 C 6.044745 6.596071 6.832550 7.030731 6.760146 26 C 7.159429 7.710494 8.056405 8.351754 8.087747 27 C 8.346308 8.785546 8.997054 9.293674 9.132114 28 C 8.576749 8.898123 8.882828 9.098845 9.044774 29 C 7.681251 7.962142 7.798328 7.910753 7.887333 30 C 6.374629 6.760960 6.697417 6.787199 6.657615 31 C 9.932277 10.176950 10.076204 10.295699 10.316687 32 H 5.543351 6.167422 6.856949 6.517856 5.703127 33 H 5.509203 6.107510 5.994563 4.913363 3.917313 34 H 1.082045 2.112302 3.396610 3.867153 3.430161 35 H 3.310448 2.180527 1.088827 2.160927 3.326606 36 H 3.477931 4.396195 4.395518 3.717257 2.708181 37 H 5.579920 6.385831 7.205839 7.610096 7.134700 38 H 7.260464 7.901057 8.426564 8.776726 8.433012 39 H 9.230340 9.679104 9.961506 10.309328 10.139953 40 H 8.140521 8.317901 7.967591 8.003365 8.076314 41 H 5.785022 6.132057 5.914082 5.877995 5.768207 42 H 4.309722 5.251624 5.279878 4.283573 2.976681 43 H 4.675581 5.871652 6.293829 5.559945 4.225019 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612494 2.217151 1.367518 0.000000 25 C 4.864847 3.588930 2.539676 1.475984 0.000000 26 C 6.094411 4.721517 3.027993 2.508420 1.400611 27 C 7.280148 5.974220 4.409508 3.779676 2.421947 28 C 7.451648 6.309566 5.209387 4.270349 2.794494 29 C 6.492384 5.521888 4.951056 3.765561 2.422125 30 C 5.132576 4.136936 3.769031 2.486388 1.400047 31 C 8.830025 7.727740 6.620726 5.705784 4.229944 32 H 6.294422 7.318693 9.048323 9.453589 10.878990 33 H 5.001261 6.454640 8.791399 8.601409 9.777259 34 H 2.953185 3.063052 4.299203 4.664695 5.989945 35 H 4.927741 5.331622 6.760838 6.310716 6.978007 36 H 1.085129 2.130233 4.480416 3.913809 4.952625 37 H 4.931734 3.482762 1.080095 2.211496 2.943742 38 H 6.289595 4.841234 2.736518 2.738322 2.162823 39 H 8.221059 6.865583 5.070275 4.653195 3.404457 40 H 6.952993 6.157422 5.890505 4.632891 3.404763 41 H 4.483774 3.744151 4.036319 2.679339 2.147718 42 H 2.759157 4.154228 6.486041 6.218694 7.371945 43 H 3.084042 4.121083 6.097006 6.160451 7.451795 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788395 2.425782 1.399083 0.000000 30 C 2.413167 2.788076 2.407809 1.386074 0.000000 31 C 3.720136 2.454029 1.435450 2.454275 3.720592 32 H 11.912390 13.227642 13.598343 12.713340 11.340925 33 H 11.050010 12.174119 12.166820 11.030232 9.782264 34 H 6.960069 8.219943 8.624544 7.873887 6.548597 35 H 8.154619 8.975119 8.769818 7.695828 6.727334 36 H 6.256189 7.325957 7.326830 6.256201 4.968274 37 H 2.921763 4.252282 5.282954 5.304783 4.305412 38 H 1.084244 2.131014 3.384517 3.872481 3.402053 39 H 2.146623 1.083921 2.157519 3.407778 3.871984 40 H 3.872436 3.407940 2.156919 1.084046 2.147467 41 H 3.392706 3.871346 3.392071 2.144438 1.083302 42 H 8.614327 9.736293 9.782056 8.713829 7.445759 43 H 8.520987 9.748966 10.031400 9.147751 7.829832 31 32 33 34 35 31 C 0.000000 32 H 15.006074 0.000000 33 H 13.455514 4.167123 0.000000 34 H 10.011564 5.501585 6.078480 0.000000 35 H 9.873072 7.869149 6.988509 4.191435 0.000000 36 H 8.645052 6.864116 4.862195 3.962595 5.183356 37 H 6.622844 9.745147 9.769871 5.004017 7.563972 38 H 4.583026 11.781203 11.258157 6.901579 8.593376 39 H 2.675871 14.044981 13.147204 9.023505 9.926264 40 H 2.676414 13.175323 11.215107 8.457039 7.788145 41 H 4.595967 10.706386 8.909166 6.114484 5.975238 42 H 11.090861 5.195952 2.573519 4.785742 6.274905 43 H 11.396286 4.810285 3.531604 4.753146 7.328290 36 37 38 39 40 36 H 0.000000 37 H 5.552373 0.000000 38 H 6.594198 2.277160 0.000000 39 H 8.315510 4.705000 2.453549 0.000000 40 H 6.586689 6.322686 4.956493 4.303143 0.000000 41 H 4.189753 4.778031 4.296354 4.955256 2.475167 42 H 2.492024 7.491389 8.827373 10.691461 8.992377 43 H 3.229623 6.972800 8.524364 10.600647 9.604477 41 42 43 41 H 0.000000 42 H 6.652098 0.000000 43 H 7.230027 1.775683 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257352 0.0643127 0.0619435 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3926859442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3585432910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3335 1226. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452161 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002946 -0.000007120 0.000027975 2 9 0.000003737 -0.000000470 0.000000112 3 9 -0.000004180 -0.000000506 -0.000000847 4 8 0.000004240 -0.000001041 0.000005642 5 1 -0.000001467 0.000000672 -0.000002818 6 7 -0.000000088 0.000002432 0.000000989 7 7 -0.000008161 0.000005676 0.000000563 8 7 0.000006341 -0.000005154 0.000001169 9 7 -0.000005863 0.000012253 -0.000003323 10 7 0.009138549 -0.013148039 -0.029213448 11 6 -0.000000159 0.000001486 0.000000185 12 6 0.000004719 0.000000327 -0.000000401 13 6 0.000003768 -0.000001241 0.000008260 14 6 -0.000019122 0.000002014 -0.000029787 15 6 0.000002197 0.000010136 0.000026973 16 6 -0.000001674 -0.000004460 -0.000004722 17 6 -0.000000842 -0.000004868 -0.000005133 18 6 -0.000001729 0.000003802 -0.000001898 19 6 -0.000001967 -0.000008003 -0.000001385 20 6 0.000000748 0.000010364 -0.000001244 21 6 0.000010115 -0.000007497 0.000003902 22 6 -0.000008507 0.000025317 0.000021849 23 6 -0.000006232 -0.000018083 -0.000009723 24 6 0.000011077 0.000022011 0.000010237 25 6 0.000017216 -0.000033711 -0.000075038 26 6 -0.000042171 -0.000005765 0.000131152 27 6 -0.000045436 -0.000357174 -0.000054774 28 6 -0.000227101 0.000319288 0.000721693 29 6 0.000142996 0.000218471 -0.000255755 30 6 -0.000025943 0.000097588 0.000087266 31 6 -0.008944445 0.012863319 0.028588925 32 1 0.000000893 0.000001435 -0.000000027 33 1 -0.000001022 0.000002543 -0.000000129 34 1 -0.000001958 0.000000261 0.000005124 35 1 -0.000000750 -0.000002400 0.000003685 36 1 0.000008884 -0.000008604 0.000002300 37 1 -0.000000716 -0.000003761 -0.000001070 38 1 -0.000002712 0.000008861 0.000016183 39 1 0.000006207 0.000001751 -0.000009915 40 1 -0.000002074 -0.000011543 -0.000005336 41 1 -0.000002949 0.000005951 0.000013375 42 1 -0.000007008 0.000005676 -0.000004088 43 1 0.000005530 0.000007807 0.000003301 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213448 RMS 0.004104825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313399 RMS 0.002169234 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98235 0.00000 0.00000 0.00000 0.00000 2.98235 R22 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78935 0.00000 0.00000 0.00001 0.00001 2.78935 R24 2.77220 0.00000 0.00000 0.00001 0.00001 2.77220 R25 2.99873 -0.00001 0.00000 -0.00001 -0.00001 2.99872 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55879 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53092 -0.00000 0.00000 -0.00001 -0.00001 2.53091 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64571 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86638 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A7 2.27731 0.00000 0.00000 0.00000 0.00000 2.27731 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00353 -0.00000 0.00000 -0.00000 -0.00000 2.00353 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11372 0.00000 0.00000 0.00001 0.00001 2.11373 A25 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A26 2.02326 -0.00000 0.00000 -0.00001 -0.00001 2.02325 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A31 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02667 0.00000 0.00000 0.00001 0.00001 2.02667 A46 2.12879 -0.00001 0.00000 -0.00001 -0.00001 2.12878 A47 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A48 1.94701 0.00000 0.00000 0.00001 0.00001 1.94701 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19523 -0.00001 0.00000 -0.00002 -0.00002 2.19522 A51 2.09552 0.00000 0.00000 0.00001 0.00001 2.09552 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12369 -0.00000 0.00000 -0.00000 -0.00000 3.12369 D5 -0.84833 -0.00000 0.00000 -0.00001 -0.00001 -0.84834 D6 1.67873 0.00000 0.00000 0.00000 0.00000 1.67873 D7 2.90064 -0.00000 0.00000 -0.00000 -0.00000 2.90064 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11753 -0.00000 0.00000 -0.00000 -0.00000 3.11753 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13582 -0.00000 0.00000 -0.00000 -0.00000 3.13582 D18 -3.11924 0.00000 0.00000 0.00000 0.00000 -3.11923 D19 0.02072 0.00000 0.00000 0.00000 0.00000 0.02072 D20 -0.84284 0.00001 0.00000 0.00001 0.00001 -0.84283 D21 -2.99732 0.00001 0.00000 0.00001 0.00001 -2.99731 D22 1.21295 0.00001 0.00000 0.00001 0.00001 1.21296 D23 2.26989 0.00000 0.00000 0.00001 0.00001 2.26990 D24 0.11541 0.00000 0.00000 0.00001 0.00001 0.11542 D25 -1.95750 0.00000 0.00000 0.00000 0.00000 -1.95750 D26 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D27 -3.13048 0.00000 0.00000 0.00000 0.00000 -3.13048 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30532 -0.00000 0.00000 -0.00001 -0.00001 -1.30532 D32 -2.61133 -0.00000 0.00000 -0.00001 -0.00001 -2.61134 D33 -2.99293 -0.00000 0.00000 -0.00000 -0.00000 -2.99293 D34 0.80642 -0.00000 0.00000 -0.00001 -0.00001 0.80641 D35 -0.49960 -0.00000 0.00000 -0.00001 -0.00001 -0.49961 D36 -0.89583 0.00000 0.00000 0.00000 0.00000 -0.89583 D37 2.90352 -0.00000 0.00000 -0.00001 -0.00001 2.90351 D38 1.59750 -0.00000 0.00000 -0.00001 -0.00001 1.59750 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03290 D40 -2.58426 -0.00000 0.00000 -0.00000 -0.00000 -2.58426 D41 2.44123 0.00000 0.00000 0.00000 0.00000 2.44123 D42 -0.11013 0.00000 0.00000 0.00001 0.00001 -0.11012 D43 0.08228 -0.00000 0.00000 -0.00000 -0.00000 0.08228 D44 2.67912 -0.00000 0.00000 -0.00000 -0.00000 2.67912 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87299 0.00000 0.00000 0.00000 0.00000 -2.87299 D48 0.28455 0.00000 0.00000 0.00000 0.00000 0.28455 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90587 0.00000 0.00000 0.00000 0.00000 2.90587 D51 2.31267 0.00000 0.00000 0.00000 0.00000 2.31268 D52 -0.81297 0.00000 0.00000 0.00001 0.00001 -0.81296 D53 0.01620 -0.00000 0.00000 -0.00000 -0.00000 0.01620 D54 3.06267 -0.00000 0.00000 -0.00001 -0.00001 3.06266 D55 -2.55527 0.00000 0.00000 0.00000 0.00000 -2.55527 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49119 D57 1.16960 0.00000 0.00000 0.00000 0.00000 1.16961 D58 -2.06712 -0.00000 0.00000 -0.00000 -0.00000 -2.06712 D59 -0.23751 0.00000 0.00000 0.00000 0.00000 -0.23750 D60 -2.57424 -0.00000 0.00000 -0.00000 -0.00000 -2.57424 D61 2.28060 0.00000 0.00000 0.00001 0.00001 2.28060 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20729 -0.00000 0.00000 -0.00000 -0.00000 -0.20729 D65 -0.02923 -0.00000 0.00000 -0.00000 -0.00000 -0.02923 D66 2.91818 -0.00000 0.00000 -0.00000 -0.00000 2.91818 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85070 D68 0.45762 0.00000 0.00000 0.00000 0.00000 0.45762 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49333 0.00000 0.00000 0.00000 0.00000 -2.49333 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71508 -0.00000 0.00000 -0.00000 -0.00000 2.71508 D73 2.79707 -0.00000 0.00000 -0.00000 -0.00000 2.79706 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05508 0.00001 0.00000 0.00002 0.00002 -0.05506 D76 3.06996 0.00001 0.00000 0.00002 0.00002 3.06998 D77 1.28224 0.00001 0.00000 0.00001 0.00001 1.28226 D78 -1.87590 0.00001 0.00000 0.00001 0.00001 -1.87589 D79 -2.67276 0.00001 0.00000 0.00002 0.00002 -2.67274 D80 0.45228 0.00001 0.00000 0.00002 0.00002 0.45230 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D83 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D84 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D85 -2.95943 0.00001 0.00000 0.00001 0.00001 -2.95942 D86 0.18279 0.00001 0.00000 0.00001 0.00001 0.18280 D87 0.19233 0.00001 0.00000 0.00001 0.00001 0.19234 D88 -2.94865 0.00001 0.00000 0.00001 0.00001 -2.94863 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D97 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044217 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723817 5.242814 7.313582 2 9 0 -1.080039 8.009041 3.877697 3 9 0 3.941271 9.709932 4.072413 4 8 0 3.115457 5.632761 4.851923 5 1 0 3.284690 5.417865 3.912924 6 7 0 5.204130 7.490449 0.929536 7 7 0 4.351203 6.050304 2.436200 8 7 0 4.957174 7.086430 3.064074 9 7 0 2.066401 7.505447 8.474845 10 7 0 -0.530486 9.405720 15.366974 11 6 0 4.523280 6.341603 1.159352 12 6 0 5.454689 7.932282 2.151402 13 6 0 4.960962 7.155716 4.515337 14 6 0 3.562877 6.916913 5.055873 15 6 0 2.448524 8.029887 4.954902 16 6 0 1.092469 7.556333 4.614868 17 6 0 0.153042 8.430130 4.204245 18 6 0 0.393068 9.849106 4.343249 19 6 0 1.682175 10.263097 4.326919 20 6 0 2.690628 9.393782 4.471969 21 6 0 3.117570 7.538951 6.307481 22 6 0 2.336418 6.872781 7.369769 23 6 0 1.064332 5.466948 8.879799 24 6 0 1.344778 6.721237 9.346943 25 6 0 0.942651 7.282504 10.651417 26 6 0 0.401457 6.472512 11.657874 27 6 0 0.018016 7.014601 12.873812 28 6 0 0.178119 8.386511 13.101995 29 6 0 0.724192 9.205638 12.107593 30 6 0 1.101962 8.652149 10.894392 31 6 0 -0.215460 8.952707 14.360331 32 1 0 4.144775 5.702063 0.375353 33 1 0 5.978865 8.837974 2.416698 34 1 0 0.857227 6.504733 4.712950 35 1 0 -0.448394 10.486313 4.610555 36 1 0 3.761870 8.312707 6.712059 37 1 0 0.506260 4.674884 9.357083 38 1 0 0.285270 5.405807 11.502290 39 1 0 -0.398814 6.380189 13.647531 40 1 0 0.848815 10.267533 12.286431 41 1 0 1.525034 9.280316 10.119829 42 1 0 5.360502 8.121661 4.809928 43 1 0 5.604222 6.365668 4.910603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226751 0.000000 3 F 5.947892 5.305139 0.000000 4 O 2.854556 4.919147 4.232367 0.000000 5 H 3.745857 5.076051 4.344925 0.978028 0.000000 6 N 7.610551 6.960702 4.049517 4.816501 4.108583 7 N 5.598576 5.950879 4.029655 2.745383 1.928248 8 N 5.649056 6.161260 2.988572 2.949826 2.510349 9 N 2.566205 5.593520 5.268425 4.211062 5.162689 10 N 9.341777 11.586898 12.151389 11.751359 12.714316 11 C 6.849735 6.447242 4.491135 4.014909 3.157459 12 C 6.913808 6.759338 3.023368 4.248836 3.759540 13 C 4.687054 6.134202 2.785672 2.416314 2.488557 14 C 3.358869 4.912994 2.985185 1.375074 1.905483 15 C 3.722411 3.689385 2.414463 2.490304 2.933862 16 C 3.610267 2.338409 3.612191 2.801572 3.141911 17 C 4.721683 1.343294 4.000744 4.125610 4.354977 18 C 5.640186 2.402628 3.561245 5.044573 5.308724 19 C 5.841672 3.593382 2.339718 4.875442 5.120129 20 C 5.122502 4.060615 1.350445 3.803962 4.058738 21 C 2.868281 4.872859 3.222913 2.398378 3.203254 22 C 1.742191 5.015758 4.636543 2.912748 3.868563 23 C 1.714116 6.006796 7.027849 4.523096 5.440795 24 C 2.542432 6.119708 6.595054 4.952301 5.915285 25 C 3.988947 7.106505 7.626757 6.409124 7.373556 26 C 4.704643 8.067646 8.974987 7.375090 8.331240 27 C 6.079897 9.117276 10.006066 8.709439 9.670483 28 C 6.765925 9.317356 9.871479 9.180130 10.144095 29 C 6.299664 8.509894 8.669950 8.433763 9.383815 30 C 4.983219 7.376227 7.464582 7.048568 7.997862 31 C 8.196388 10.560475 11.121739 10.607869 11.571279 32 H 7.362810 6.699793 5.456434 4.593906 3.651701 33 H 7.416879 7.256017 2.766495 4.939921 4.603739 34 H 3.017731 2.591060 4.493875 2.424716 2.777391 35 H 6.286424 2.659498 4.490158 6.026297 6.333385 36 H 3.733596 5.618710 2.992015 3.325668 4.054993 37 H 2.445585 6.607316 8.067140 5.293572 6.157156 38 H 4.431846 8.171617 9.332465 7.231103 8.160585 39 H 6.776289 9.928086 11.027530 9.501130 10.452600 40 H 7.123389 8.917852 8.794561 9.049348 9.978397 41 H 4.920971 6.882351 6.526409 6.601889 7.519347 42 H 5.270819 6.508633 2.254051 3.352106 3.524787 43 H 4.700282 6.960381 3.827802 2.595100 2.697020 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186429 1.354616 0.000000 9 N 8.171736 6.618384 6.148869 0.000000 10 N 15.652275 14.223032 13.669486 7.606333 0.000000 11 C 1.355072 1.320910 2.090693 7.804308 15.387848 12 C 1.323236 2.200143 1.340133 7.186697 14.582341 13 C 3.609591 2.432397 1.452921 4.917164 12.368368 14 C 4.477646 2.869697 2.437224 3.778251 11.369634 15 C 4.907946 3.725963 3.280040 3.579253 10.916898 16 C 5.521936 4.199294 4.190670 3.981276 11.030050 17 C 6.092636 5.139466 5.117147 4.770116 11.226108 18 C 6.353189 5.808147 5.486321 5.036156 11.071227 19 C 5.624407 5.333494 4.734090 4.995753 11.292199 20 C 4.742278 4.252142 3.527501 4.469731 11.361200 21 C 5.768742 4.327209 3.756142 2.409055 9.943216 22 C 7.076856 5.392210 5.045098 1.301680 8.865112 23 C 9.189079 7.256983 7.183286 2.307295 7.755051 24 C 9.291879 7.566182 7.256528 1.377054 6.853017 25 C 10.616893 8.979218 8.586187 2.459671 5.377235 26 C 11.798267 10.040818 9.746016 3.737735 4.819715 27 C 13.030270 11.342404 10.983232 4.877265 3.497737 28 C 13.199715 11.688956 11.193275 5.074681 2.582835 29 C 12.163909 10.800333 10.207566 4.229543 3.498258 30 C 10.838620 9.426993 8.867244 2.845922 4.820451 31 C 14.556662 13.094399 12.563620 6.476140 1.147951 32 H 2.151204 2.100231 3.131403 8.554157 16.134554 33 H 2.151207 3.228122 2.128581 7.333768 14.505297 34 H 5.846488 4.194993 4.457210 4.076197 11.128778 35 H 7.380794 6.887825 6.570461 5.490217 10.810872 36 H 6.016128 4.873270 4.029925 2.575597 9.722476 37 H 10.050918 8.035795 8.076394 3.350294 7.718449 38 H 11.845845 9.956967 9.790539 4.092229 5.621436 39 H 13.941774 12.180535 11.882548 5.839535 3.482479 40 H 12.476379 11.272924 10.585362 4.862080 3.483523 41 H 10.059864 8.801044 8.147170 2.479759 5.636792 42 H 3.934504 3.308140 2.069391 4.966130 12.157458 43 H 4.156213 2.791448 2.085147 5.149670 12.498490 11 12 13 14 15 11 C 0.000000 12 C 2.093310 0.000000 13 C 3.480945 2.536732 0.000000 14 C 4.054162 3.611908 1.517843 0.000000 15 C 4.643394 4.111711 2.696245 1.578191 0.000000 16 C 5.018628 5.023840 3.890455 2.589644 1.476063 17 C 5.721214 5.706967 4.983673 3.826495 2.448043 18 C 6.284777 5.839384 5.305621 4.376445 2.812219 19 C 5.786491 4.939376 4.521257 3.907091 2.443129 20 C 4.862904 3.893718 3.188297 2.690100 1.466987 21 C 5.469268 4.784331 2.599373 1.466885 1.586855 22 C 6.605587 6.170697 3.887938 2.619210 2.680120 23 C 8.504977 8.403834 6.089679 4.792446 4.887685 24 C 8.791111 8.374592 6.050617 4.834411 4.713898 25 C 10.188498 9.645255 7.335828 6.189455 5.939404 26 C 11.279429 10.864579 8.501275 7.333381 7.179535 27 C 12.568965 12.056932 9.711680 8.584623 8.345496 28 C 12.872015 12.164045 9.905611 8.851913 8.465048 29 C 11.937326 11.096160 8.932791 7.938712 7.450953 30 C 10.574263 9.793075 7.604179 6.569281 6.121926 31 C 14.266722 13.499993 11.267139 10.246620 9.818885 32 H 1.080246 3.137531 4.463041 4.870496 5.410018 33 H 3.151431 1.079547 2.875832 4.061123 4.422533 34 H 5.108288 5.453080 4.159744 2.758265 2.217400 35 H 7.335323 6.885992 6.353194 5.387876 3.813756 36 H 5.941174 4.879544 2.757179 2.175038 2.211892 37 H 9.279935 9.328420 7.031458 5.733237 5.865802 38 H 11.216631 10.979302 8.587304 7.387993 7.377923 39 H 13.423230 12.993593 10.617231 9.476268 9.294656 40 H 12.358257 11.374809 9.326471 8.418655 7.830546 41 H 9.895234 8.986390 6.908679 5.948287 5.393781 42 H 4.146836 2.666926 1.086032 2.177927 2.917029 43 H 3.903959 3.176449 1.092792 2.119449 3.567915 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412415 1.445831 0.000000 19 C 2.785182 2.390201 1.354050 0.000000 20 C 2.439417 2.727571 2.345777 1.339301 0.000000 21 C 2.639370 3.742489 4.076510 3.661141 2.644198 22 C 3.099053 4.148855 4.668505 4.602305 3.857221 23 C 4.749311 5.609964 6.343043 6.641799 6.123221 24 C 4.811816 5.548683 5.977146 6.152986 5.720068 25 C 6.044613 6.595949 6.832458 7.030654 6.760067 26 C 7.159336 7.710418 8.056376 8.351746 8.087729 27 C 8.346141 8.785405 8.996977 9.293628 9.132050 28 C 8.576511 8.897892 8.882624 9.098665 9.044592 29 C 7.680935 7.961817 7.797996 7.910426 7.887017 30 C 6.374427 6.760755 6.697217 6.787009 6.657432 31 C 9.931495 10.176196 10.075504 10.295023 10.315988 32 H 5.543318 6.167389 6.856928 6.517845 5.703121 33 H 5.509213 6.107526 5.994591 4.913397 3.917341 34 H 1.082045 2.112300 3.396609 3.867151 3.430166 35 H 3.310447 2.180528 1.088826 2.160925 3.326603 36 H 3.477932 4.396197 4.395521 3.717263 2.708189 37 H 5.579874 6.385794 7.205825 7.610088 7.134690 38 H 7.260366 7.900979 8.426530 8.776705 8.432978 39 H 9.230181 9.678969 9.961432 10.309281 10.139889 40 H 8.140200 8.317565 7.967242 8.003021 8.075986 41 H 5.784792 6.131827 5.913861 5.877785 5.767999 42 H 4.309728 5.251632 5.279892 4.283589 2.976699 43 H 4.675581 5.871652 6.293835 5.559954 4.225033 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612447 2.217100 1.367522 0.000000 25 C 4.864753 3.588827 2.539622 1.475934 0.000000 26 C 6.094363 4.721455 3.027914 2.508410 1.400690 27 C 7.280033 5.974077 4.409325 3.779572 2.421933 28 C 7.451453 6.309362 5.209238 4.270205 2.794400 29 C 6.492103 5.521637 4.950975 3.765444 2.422110 30 C 5.132411 4.136787 3.769020 2.486359 1.400123 31 C 8.829280 7.726975 6.620017 5.705074 4.229284 32 H 6.294398 7.318646 9.048205 9.453471 10.878827 33 H 5.001266 6.454636 8.791367 8.601374 9.777195 34 H 2.953182 3.063029 4.299130 4.664597 5.989793 35 H 4.927737 5.331608 6.760829 6.310676 6.977923 36 H 1.085129 2.130231 4.480419 3.913786 4.952561 37 H 4.931723 3.482764 1.080097 2.211510 2.943709 38 H 6.289536 4.841173 2.736446 2.738327 2.162897 39 H 8.220950 6.865453 5.070116 4.653116 3.404467 40 H 6.952716 6.157181 5.890434 4.632795 3.404773 41 H 4.483583 3.743982 4.036297 2.679315 2.147792 42 H 2.759160 4.154224 6.486019 6.218660 7.371879 43 H 3.084039 4.121068 6.096951 6.160389 7.451696 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788617 2.426194 1.399285 0.000000 30 C 2.413386 2.788298 2.407812 1.385971 0.000000 31 C 3.719574 2.453672 1.434884 2.453925 3.720036 32 H 11.912233 13.227409 13.598089 12.713020 11.340719 33 H 11.049988 12.174056 12.166677 11.029969 9.782127 34 H 6.959937 8.219726 8.624288 7.873585 6.548398 35 H 8.154602 8.975061 8.769620 7.695496 6.727136 36 H 6.256179 7.325894 7.326663 6.255925 4.968122 37 H 2.921659 4.252063 5.282823 5.304765 4.305441 38 H 1.084235 2.130895 3.384544 3.872694 3.402244 39 H 2.146554 1.083912 2.157728 3.408183 3.872196 40 H 3.872648 3.408345 2.157132 1.084037 2.147399 41 H 3.392900 3.871562 3.392105 2.144326 1.083297 42 H 8.614302 9.736220 9.781902 8.713570 7.445622 43 H 8.520906 9.748821 10.031216 9.147502 7.829692 31 32 33 34 35 31 C 0.000000 32 H 15.005264 0.000000 33 H 13.454858 4.167123 0.000000 34 H 10.010754 5.501545 6.078484 0.000000 35 H 9.872403 7.869128 6.988540 4.191433 0.000000 36 H 8.644352 6.864104 4.862212 3.962595 5.183357 37 H 6.622171 9.745017 9.769835 5.003948 7.563967 38 H 4.582535 11.781013 11.258099 6.901443 8.593358 39 H 2.675733 14.044741 13.147133 9.023297 9.926209 40 H 2.676287 13.175001 11.214842 8.456735 7.787791 41 H 4.595488 10.706154 8.909013 6.114259 5.975026 42 H 11.090185 5.195950 2.573524 4.785744 6.274918 43 H 11.395562 4.810286 3.531603 4.753142 7.328294 36 37 38 39 40 36 H 0.000000 37 H 5.552378 0.000000 38 H 6.594174 2.277059 0.000000 39 H 8.315449 4.704803 2.453457 0.000000 40 H 6.586415 6.322670 4.956697 4.303558 0.000000 41 H 4.189582 4.778042 4.296514 4.955462 2.475083 42 H 2.492033 7.491366 8.827319 10.691384 8.992118 43 H 3.229624 6.972743 8.524254 10.600498 9.604233 41 42 43 41 H 0.000000 42 H 6.651943 0.000000 43 H 7.229867 1.775683 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258176 0.0643698 0.0619961 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2644695665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2303166673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2862 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1083 353. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464431 A.U. after 11 cycles NFock= 11 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 0.000024218 -0.000001370 -0.000016733 2 9 -0.000003360 -0.000002745 -0.000002032 3 9 0.000000715 0.000001439 -0.000001665 4 8 0.000008561 -0.000002291 -0.000003299 5 1 -0.000001645 0.000003245 0.000000880 6 7 -0.000000668 0.000002049 -0.000001079 7 7 -0.000006260 0.000007016 -0.000001493 8 7 0.000008302 -0.000005108 -0.000000929 9 7 -0.000005351 -0.000006685 -0.000002190 10 7 -0.008288531 0.011920299 0.026489869 11 6 0.000000401 0.000002253 -0.000000388 12 6 0.000003961 -0.000001260 0.000000785 13 6 -0.000000044 -0.000000710 0.000008512 14 6 -0.000017310 0.000002070 -0.000020809 15 6 -0.000001968 0.000019618 0.000016068 16 6 0.000004412 -0.000002670 -0.000005345 17 6 0.000003648 0.000001121 -0.000002245 18 6 -0.000003661 -0.000002016 -0.000002229 19 6 -0.000002173 0.000003331 -0.000000899 20 6 -0.000002691 -0.000006392 0.000000374 21 6 0.000011657 -0.000014701 0.000002415 22 6 -0.000004036 -0.000013908 -0.000022994 23 6 -0.000002238 0.000018788 0.000003755 24 6 -0.000003323 -0.000023511 -0.000006679 25 6 -0.000019970 0.000030343 0.000066054 26 6 0.000057475 -0.000000637 -0.000111812 27 6 0.000037310 0.000321994 0.000047862 28 6 0.000205680 -0.000292413 -0.000654222 29 6 -0.000128487 -0.000200511 0.000233127 30 6 0.000003786 -0.000086481 -0.000086281 31 6 0.008110065 -0.011669021 -0.025922935 32 1 0.000000913 0.000001428 -0.000000190 33 1 -0.000001052 0.000002531 0.000000060 34 1 -0.000000745 0.000000454 0.000007389 35 1 -0.000001555 -0.000001642 0.000002773 36 1 0.000009849 -0.000006833 -0.000000426 37 1 0.000000668 0.000002921 -0.000000430 38 1 0.000006257 -0.000010678 -0.000014636 39 1 -0.000002874 -0.000005105 0.000009484 40 1 -0.000001615 0.000008719 0.000004868 41 1 0.000003466 -0.000006878 -0.000011039 42 1 -0.000007398 0.000006381 -0.000004262 43 1 0.000005611 0.000007566 0.000002964 ------------------------------------------------------------------- Cartesian Forces: Max 0.026489869 RMS 0.003722195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208115 RMS 0.001967031 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98235 -0.00000 0.00000 -0.00000 -0.00000 2.98235 R22 2.77201 0.00000 0.00000 0.00000 0.00000 2.77202 R23 2.78935 -0.00000 0.00000 -0.00000 -0.00000 2.78935 R24 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R25 2.99872 0.00000 0.00000 0.00001 0.00001 2.99873 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54564 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55879 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53091 0.00000 0.00000 0.00001 0.00001 2.53092 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86638 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09511 0.00000 0.00000 0.00001 0.00001 2.09512 A7 2.27731 -0.00000 0.00000 -0.00000 -0.00000 2.27731 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00353 0.00000 0.00000 0.00001 0.00001 2.00353 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A25 2.11386 -0.00000 0.00000 -0.00001 -0.00001 2.11386 A26 2.02325 0.00000 0.00000 0.00000 0.00000 2.02326 A27 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11163 0.00000 0.00000 0.00000 0.00000 2.11164 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02667 -0.00000 0.00000 -0.00001 -0.00001 2.02666 A46 2.12878 0.00000 0.00000 0.00000 0.00000 2.12879 A47 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A48 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19522 0.00001 0.00000 0.00002 0.00002 2.19523 A51 2.09552 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12369 -0.00000 0.00000 -0.00000 -0.00000 3.12369 D5 -0.84834 -0.00000 0.00000 -0.00001 -0.00001 -0.84834 D6 1.67873 -0.00000 0.00000 -0.00000 -0.00000 1.67872 D7 2.90064 0.00000 0.00000 0.00000 0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11753 -0.00000 0.00000 -0.00000 -0.00000 3.11752 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13582 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D18 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11923 D19 0.02072 0.00000 0.00000 0.00000 0.00000 0.02072 D20 -0.84283 0.00001 0.00000 0.00001 0.00001 -0.84282 D21 -2.99731 0.00001 0.00000 0.00001 0.00001 -2.99730 D22 1.21296 0.00001 0.00000 0.00001 0.00001 1.21297 D23 2.26990 0.00000 0.00000 0.00000 0.00000 2.26990 D24 0.11542 0.00000 0.00000 0.00001 0.00001 0.11542 D25 -1.95750 0.00000 0.00000 0.00001 0.00001 -1.95749 D26 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D27 -3.13048 0.00000 0.00000 0.00000 0.00000 -3.13048 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30532 -0.00000 0.00000 -0.00000 -0.00000 -1.30533 D32 -2.61134 -0.00000 0.00000 -0.00000 -0.00000 -2.61134 D33 -2.99293 -0.00000 0.00000 -0.00000 -0.00000 -2.99293 D34 0.80641 -0.00000 0.00000 -0.00001 -0.00001 0.80640 D35 -0.49961 -0.00000 0.00000 -0.00000 -0.00000 -0.49961 D36 -0.89583 -0.00000 0.00000 -0.00000 -0.00000 -0.89583 D37 2.90351 -0.00000 0.00000 -0.00001 -0.00001 2.90351 D38 1.59750 -0.00000 0.00000 -0.00001 -0.00001 1.59749 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58426 0.00000 0.00000 0.00001 0.00001 -2.58425 D41 2.44123 0.00000 0.00000 0.00001 0.00001 2.44124 D42 -0.11012 0.00001 0.00000 0.00001 0.00001 -0.11011 D43 0.08228 -0.00000 0.00000 -0.00001 -0.00001 0.08227 D44 2.67912 -0.00000 0.00000 -0.00000 -0.00000 2.67911 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87299 0.00000 0.00000 0.00001 0.00001 -2.87298 D48 0.28455 0.00001 0.00000 0.00001 0.00001 0.28456 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90587 0.00000 0.00000 0.00000 0.00000 2.90588 D51 2.31268 0.00000 0.00000 0.00000 0.00000 2.31268 D52 -0.81296 0.00000 0.00000 0.00001 0.00001 -0.81296 D53 0.01620 -0.00000 0.00000 -0.00000 -0.00000 0.01620 D54 3.06266 -0.00000 0.00000 -0.00000 -0.00000 3.06266 D55 -2.55527 0.00000 0.00000 0.00000 0.00000 -2.55526 D56 0.49119 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 -0.00000 0.00000 -0.00000 -0.00000 1.16961 D58 -2.06712 -0.00000 0.00000 -0.00000 -0.00000 -2.06712 D59 -0.23750 -0.00000 0.00000 -0.00001 -0.00001 -0.23751 D60 -2.57424 -0.00000 0.00000 -0.00000 -0.00000 -2.57424 D61 2.28060 -0.00000 0.00000 -0.00000 -0.00000 2.28060 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20729 -0.00000 0.00000 -0.00000 -0.00000 -0.20729 D65 -0.02923 -0.00000 0.00000 -0.00000 -0.00000 -0.02923 D66 2.91818 -0.00000 0.00000 -0.00000 -0.00000 2.91818 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45762 0.00000 0.00000 0.00000 0.00000 0.45763 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49333 0.00000 0.00000 0.00000 0.00000 -2.49332 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71508 -0.00000 0.00000 -0.00000 -0.00000 2.71507 D73 2.79706 -0.00000 0.00000 -0.00000 -0.00000 2.79706 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05506 0.00001 0.00000 0.00002 0.00002 -0.05504 D76 3.06998 0.00001 0.00000 0.00001 0.00001 3.06999 D77 1.28226 0.00001 0.00000 0.00002 0.00002 1.28228 D78 -1.87589 0.00001 0.00000 0.00002 0.00002 -1.87587 D79 -2.67274 0.00001 0.00000 0.00002 0.00002 -2.67272 D80 0.45230 0.00001 0.00000 0.00001 0.00001 0.45231 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D83 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D84 0.00907 0.00000 0.00000 0.00000 0.00000 0.00907 D85 -2.95942 0.00001 0.00000 0.00002 0.00002 -2.95940 D86 0.18280 0.00001 0.00000 0.00002 0.00002 0.18282 D87 0.19234 0.00001 0.00000 0.00002 0.00002 0.19236 D88 -2.94863 0.00001 0.00000 0.00002 0.00002 -2.94861 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D97 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12524 -0.00000 0.00000 -0.00000 -0.00000 3.12523 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044162 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724005 5.242481 7.312851 2 9 0 -1.079850 8.008958 3.877095 3 9 0 3.941467 9.709820 4.071954 4 8 0 3.115657 5.632602 4.851152 5 1 0 3.284895 5.417786 3.912138 6 7 0 5.204376 7.490625 0.928924 7 7 0 4.351427 6.050353 2.435453 8 7 0 4.957387 7.086426 3.063426 9 7 0 2.066569 7.505046 8.474242 10 7 0 -0.537784 9.415653 15.390344 11 6 0 4.523523 6.341759 1.158633 12 6 0 5.454914 7.932354 2.150832 13 6 0 4.961153 7.155597 4.514697 14 6 0 3.563065 6.916741 5.055206 15 6 0 2.448711 8.029718 4.954318 16 6 0 1.092658 7.556193 4.614244 17 6 0 0.153234 8.430021 4.203680 18 6 0 0.393260 9.848987 4.342788 19 6 0 1.682369 10.262977 4.326494 20 6 0 2.690820 9.393646 4.471484 21 6 0 3.117754 7.538680 6.306864 22 6 0 2.336598 6.872436 7.369112 23 6 0 1.064514 5.466551 8.879102 24 6 0 1.344944 6.720809 9.346329 25 6 0 0.942800 7.282025 10.650878 26 6 0 0.401657 6.472074 11.657284 27 6 0 0.018209 7.014213 12.873317 28 6 0 0.178234 8.385914 13.101604 29 6 0 0.724207 9.204939 12.107349 30 6 0 1.102039 8.651576 10.893992 31 6 0 -0.215502 8.952256 14.360472 32 1 0 4.145031 5.702285 0.374574 33 1 0 5.979085 8.838026 2.416212 34 1 0 0.857415 6.504587 4.712253 35 1 0 -0.448202 10.486175 4.610140 36 1 0 3.762056 8.312406 6.711497 37 1 0 0.506445 4.674462 9.356343 38 1 0 0.285479 5.405362 11.501679 39 1 0 -0.398604 6.379757 13.647021 40 1 0 0.848800 10.266834 12.286265 41 1 0 1.525089 9.279838 10.119487 42 1 0 5.360680 8.121524 4.809365 43 1 0 5.604415 6.365523 4.909908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226797 0.000000 3 F 5.947913 5.305142 0.000000 4 O 2.854619 4.919160 4.232354 0.000000 5 H 3.745925 5.076061 4.344903 0.978026 0.000000 6 N 7.610628 6.960738 4.049494 4.816521 4.108605 7 N 5.598661 5.950902 4.029628 2.745404 1.928271 8 N 5.649115 6.161278 2.988547 2.949837 2.510359 9 N 2.566199 5.593535 5.268435 4.211106 5.162728 10 N 9.368935 11.611525 12.176049 11.778525 12.741469 11 C 6.849825 6.447277 4.491109 4.014933 3.157485 12 C 6.913865 6.759363 3.023345 4.248849 3.759553 13 C 4.687088 6.134205 2.785648 2.416313 2.488555 14 C 3.358906 4.912997 2.985174 1.375073 1.905479 15 C 3.722441 3.689388 2.414463 2.490307 2.933860 16 C 3.610310 2.338413 3.612188 2.801581 3.141917 17 C 4.721724 1.343297 4.000744 4.125619 4.354981 18 C 5.640217 2.402630 3.561248 5.044579 5.308724 19 C 5.841698 3.593385 2.339722 4.875444 5.120123 20 C 5.122525 4.060617 1.350447 3.803956 4.058726 21 C 2.868287 4.872865 3.222915 2.398382 3.203255 22 C 1.742179 5.015773 4.636552 2.912773 3.868585 23 C 1.714141 6.006847 7.027864 4.523178 5.440883 24 C 2.542474 6.119761 6.595086 4.952397 5.915380 25 C 3.989041 7.106594 7.626823 6.409268 7.373697 26 C 4.704743 8.067726 8.974993 7.375225 8.331379 27 C 6.080095 9.117415 10.006110 8.709659 9.670705 28 C 6.766110 9.317534 9.871638 9.180367 10.144330 29 C 6.299832 8.510116 8.670250 8.434039 9.384090 30 C 4.983306 7.376343 7.464747 7.048743 7.998034 31 C 8.197138 10.561159 11.122405 10.608670 11.572076 32 H 7.362911 6.699834 5.456408 4.593933 3.651730 33 H 7.416921 7.256039 2.766476 4.939929 4.603748 34 H 3.017780 2.591064 4.493872 2.424729 2.777405 35 H 6.286450 2.659500 4.490163 6.026305 6.333386 36 H 3.733592 5.618716 2.992014 3.325668 4.054987 37 H 2.445600 6.607371 8.067154 5.293654 6.157247 38 H 4.431949 8.171727 9.332494 7.231256 8.160747 39 H 6.776472 9.928234 11.027577 9.501346 10.452823 40 H 7.123550 8.918062 8.794872 9.049622 9.978669 41 H 4.921080 6.882463 6.526594 6.602090 7.519545 42 H 5.270837 6.508627 2.254025 3.352105 3.524784 43 H 4.700312 6.960386 3.827778 2.595099 2.697022 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171772 6.618434 6.148902 0.000000 10 N 15.678354 14.249871 13.695806 7.633187 0.000000 11 C 1.355072 1.320911 2.090694 7.804357 15.414514 12 C 1.323236 2.200142 1.340133 7.186723 14.608123 13 C 3.609594 2.432403 1.452923 4.917186 12.394589 14 C 4.477661 2.869712 2.437235 3.778281 11.396341 15 C 4.907964 3.725976 3.280050 3.579270 10.943062 16 C 5.521966 4.199317 4.190686 3.981293 11.056231 17 C 6.092662 5.139482 5.117159 4.770129 11.251240 18 C 6.353202 5.808152 5.486325 5.036162 11.095184 19 C 5.624407 5.333489 4.734085 4.995759 11.316175 20 C 4.742276 4.252134 3.527494 4.469739 11.386213 21 C 5.768756 4.327227 3.756152 2.409075 9.969733 22 C 7.076888 5.392249 5.045122 1.301700 8.892141 23 C 9.189161 7.257082 7.183352 2.307269 7.781968 24 C 9.291962 7.566284 7.256604 1.377065 6.880186 25 C 10.617011 8.979362 8.586302 2.459744 5.404353 26 C 11.798359 10.040951 9.746102 3.737743 4.845920 27 C 13.030419 11.342610 10.983380 4.877351 3.522991 28 C 13.199917 11.689190 11.193480 5.074862 2.609860 29 C 12.164209 10.800634 10.207862 4.229780 3.523503 30 C 10.838799 9.427182 8.867422 2.846057 4.846649 31 C 14.557401 13.095188 12.564368 6.476880 1.174410 32 H 2.151203 2.100232 3.131404 8.554213 16.161410 33 H 2.151207 3.228121 2.128580 7.333780 14.530358 34 H 5.846531 4.195029 4.457234 4.076216 11.155381 35 H 7.380806 6.887831 6.570464 5.490217 10.833598 36 H 6.016126 4.873274 4.029922 2.575611 9.748238 37 H 10.051006 8.035900 8.076463 3.350268 7.744576 38 H 11.845971 9.957128 9.790650 4.092229 5.646407 39 H 13.941930 12.180745 11.882697 5.839606 3.503599 40 H 12.476681 11.273225 10.585662 4.862300 3.504630 41 H 10.060064 8.801258 8.147375 2.479903 5.661786 42 H 3.934500 3.308141 2.069390 4.966138 12.182929 43 H 4.156215 2.791458 2.085148 5.149693 12.524753 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480950 2.536732 0.000000 14 C 4.054179 3.611918 1.517844 0.000000 15 C 4.643412 4.111724 2.696242 1.578189 0.000000 16 C 5.018659 5.023861 3.890455 2.589644 1.476061 17 C 5.721240 5.706985 4.983671 3.826495 2.448043 18 C 6.284788 5.839391 5.305614 4.376444 2.812220 19 C 5.786489 4.939373 4.521245 3.907088 2.443131 20 C 4.862900 3.893715 3.188281 2.690092 1.466984 21 C 5.469286 4.784339 2.599372 1.466887 1.586858 22 C 6.605627 6.170719 3.887950 2.619227 2.680131 23 C 8.505080 8.403893 6.089721 4.792493 4.887715 24 C 8.791213 8.374657 6.050676 4.834480 4.713949 25 C 10.188640 9.645355 7.335929 6.189569 5.939495 26 C 11.279558 10.864642 8.501338 7.333462 7.179585 27 C 12.569163 12.057049 9.711807 8.584775 8.345606 28 C 12.872244 12.164230 9.905805 8.852123 8.465236 29 C 11.937629 11.096454 8.933078 7.938998 7.451235 30 C 10.574452 9.793245 7.604349 6.569454 6.122088 31 C 14.267501 13.500708 11.267875 10.247383 9.819615 32 H 1.080246 3.137530 4.463047 4.870514 5.410037 33 H 3.151430 1.079547 2.875829 4.061130 4.422543 34 H 5.108334 5.453109 4.159749 2.758266 2.217396 35 H 7.335334 6.885998 6.353186 5.387875 3.813757 36 H 5.941177 4.879537 2.757168 2.175035 2.211892 37 H 9.280046 9.328483 7.031500 5.733282 5.865831 38 H 11.216794 10.979394 8.587384 7.388089 7.377992 39 H 13.423435 12.993713 10.617356 9.476416 9.294765 40 H 12.358560 11.375108 9.326763 8.418941 7.830827 41 H 9.895445 8.986585 6.908879 5.948489 5.393964 42 H 4.146835 2.666920 1.086032 2.177925 2.917020 43 H 3.903967 3.176446 1.092792 2.119449 3.567911 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412415 1.445831 0.000000 19 C 2.785182 2.390202 1.354051 0.000000 20 C 2.439413 2.727570 2.345779 1.339303 0.000000 21 C 2.639372 3.742493 4.076516 3.661146 2.644199 22 C 3.099066 4.148869 4.668518 4.602316 3.857230 23 C 4.749359 5.610006 6.343065 6.641814 6.123238 24 C 4.811875 5.548731 5.977175 6.153012 5.720101 25 C 6.044714 6.596034 6.832516 7.030709 6.760134 26 C 7.159413 7.710479 8.056393 8.351745 8.087742 27 C 8.346284 8.785519 8.997029 9.293658 9.132105 28 C 8.576706 8.898069 8.882775 9.098811 9.044755 29 C 7.681193 7.962065 7.798251 7.910703 7.887306 30 C 6.374573 6.760887 6.697345 6.787152 6.657590 31 C 9.932231 10.176891 10.076145 10.295660 10.316666 32 H 5.543353 6.167418 6.856941 6.517844 5.703117 33 H 5.509230 6.107541 5.994595 4.913393 3.917339 34 H 1.082045 2.112301 3.396610 3.867151 3.430162 35 H 3.310447 2.180527 1.088827 2.160926 3.326606 36 H 3.477932 4.396200 4.395526 3.717266 2.708188 37 H 5.579921 6.385837 7.205848 7.610104 7.134706 38 H 7.260467 7.901066 8.426574 8.776732 8.433014 39 H 9.230326 9.679090 9.961493 10.309319 10.139948 40 H 8.140451 8.317804 7.967493 8.003300 8.076280 41 H 5.784950 6.131961 5.913985 5.877931 5.768173 42 H 4.309720 5.251621 5.279875 4.283569 2.976678 43 H 4.675582 5.871651 6.293829 5.559943 4.225018 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612494 2.217150 1.367518 0.000000 25 C 4.864848 3.588930 2.539675 1.475984 0.000000 26 C 6.094409 4.721515 3.027994 2.508420 1.400611 27 C 7.280147 5.974219 4.409508 3.779676 2.421947 28 C 7.451649 6.309566 5.209385 4.270349 2.794494 29 C 6.492388 5.521889 4.951054 3.765560 2.422125 30 C 5.132581 4.136938 3.769028 2.486388 1.400047 31 C 8.830027 7.727740 6.620724 5.705784 4.229944 32 H 6.294419 7.318692 9.048323 9.453585 10.878983 33 H 5.001269 6.454648 8.791405 8.601418 9.777270 34 H 2.953179 3.063038 4.299191 4.664665 5.989906 35 H 4.927742 5.331618 6.760841 6.310693 6.977963 36 H 1.085129 2.130235 4.480416 3.913815 4.952636 37 H 4.931734 3.482763 1.080095 2.211496 2.943741 38 H 6.289589 4.841230 2.736522 2.738321 2.162823 39 H 8.221057 6.865581 5.070277 4.653195 3.404457 40 H 6.953000 6.157424 5.890502 4.632891 3.404763 41 H 4.483783 3.744155 4.036316 2.679339 2.147718 42 H 2.759154 4.154227 6.486037 6.218696 7.371953 43 H 3.084034 4.121077 6.096996 6.160451 7.451802 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788395 2.425783 1.399083 0.000000 30 C 2.413168 2.788076 2.407809 1.386074 0.000000 31 C 3.720135 2.454029 1.435450 2.454275 3.720592 32 H 11.912387 13.227637 13.598332 12.713325 11.340911 33 H 11.050015 12.174127 12.166836 11.030254 9.782285 34 H 6.960046 8.219912 8.624494 7.873824 6.548535 35 H 8.154600 8.975085 8.769748 7.695729 6.727243 36 H 6.256189 7.325961 7.326844 6.256225 4.968298 37 H 2.921766 4.252283 5.282951 5.304778 4.305407 38 H 1.084244 2.131015 3.384517 3.872481 3.402053 39 H 2.146623 1.083921 2.157518 3.407778 3.871984 40 H 3.872436 3.407940 2.156919 1.084046 2.147467 41 H 3.392706 3.871346 3.392071 2.144438 1.083302 42 H 8.614324 9.736295 9.782069 8.713853 7.445782 43 H 8.520982 9.748968 10.031416 9.147779 7.829859 31 32 33 34 35 31 C 0.000000 32 H 15.006062 0.000000 33 H 13.455530 4.167123 0.000000 34 H 10.011512 5.501596 6.078507 0.000000 35 H 9.872995 7.869142 6.988543 4.191433 0.000000 36 H 8.645067 6.864110 4.862198 3.962591 5.183362 37 H 6.622841 9.745148 9.769876 5.004010 7.563980 38 H 4.583027 11.781204 11.258155 6.901574 8.593385 39 H 2.675871 14.044979 13.147207 9.023483 9.926245 40 H 2.676414 13.175304 11.215135 8.456965 7.788018 41 H 4.595968 10.706368 8.909193 6.114409 5.975118 42 H 11.090877 5.195950 2.573515 4.785741 6.274900 43 H 11.396305 4.810295 3.531595 4.753148 7.328288 36 37 38 39 40 36 H 0.000000 37 H 5.552373 0.000000 38 H 6.594189 2.277171 0.000000 39 H 8.315510 4.705003 2.453550 0.000000 40 H 6.586720 6.322679 4.956493 4.303143 0.000000 41 H 4.189790 4.778024 4.296354 4.955256 2.475168 42 H 2.492016 7.491384 8.827359 10.691457 8.992411 43 H 3.229608 6.972788 8.524344 10.600641 9.604517 41 42 43 41 H 0.000000 42 H 6.652131 0.000000 43 H 7.230066 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257360 0.0643129 0.0619435 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3931478704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3590052052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000179 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2862 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452161 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003004 -0.000007096 0.000027951 2 9 0.000003733 -0.000000474 0.000000120 3 9 -0.000004168 -0.000000476 -0.000000803 4 8 0.000004001 -0.000000891 0.000005356 5 1 -0.000001411 0.000000643 -0.000002805 6 7 -0.000000100 0.000002438 0.000000992 7 7 -0.000007954 0.000005553 0.000000567 8 7 0.000005960 -0.000004898 0.000001171 9 7 -0.000005782 0.000012221 -0.000003286 10 7 0.009138823 -0.013148121 -0.029213331 11 6 -0.000000164 0.000001489 0.000000183 12 6 0.000004699 0.000000341 -0.000000404 13 6 0.000003687 -0.000001190 0.000007870 14 6 -0.000018536 0.000001694 -0.000028724 15 6 0.000002046 0.000009938 0.000026469 16 6 -0.000001729 -0.000004327 -0.000004538 17 6 -0.000000930 -0.000004834 -0.000004971 18 6 -0.000001679 0.000003743 -0.000001765 19 6 -0.000001952 -0.000007956 -0.000001431 20 6 0.000000823 0.000010275 -0.000001296 21 6 0.000010069 -0.000007249 0.000003638 22 6 -0.000008411 0.000025203 0.000021865 23 6 -0.000006225 -0.000018084 -0.000009723 24 6 0.000011006 0.000022035 0.000010207 25 6 0.000017268 -0.000033722 -0.000075017 26 6 -0.000042384 -0.000005726 0.000131066 27 6 -0.000045273 -0.000357203 -0.000054709 28 6 -0.000227125 0.000319294 0.000721683 29 6 0.000142883 0.000218492 -0.000255799 30 6 -0.000025733 0.000097548 0.000087348 31 6 -0.008944717 0.012863397 0.028588811 32 1 0.000000912 0.000001424 -0.000000027 33 1 -0.000000951 0.000002502 -0.000000129 34 1 -0.000001908 0.000000234 0.000004962 35 1 -0.000000768 -0.000002375 0.000003573 36 1 0.000008652 -0.000008460 0.000002392 37 1 -0.000000692 -0.000003772 -0.000001059 38 1 -0.000002670 0.000008854 0.000016201 39 1 0.000006173 0.000001757 -0.000009929 40 1 -0.000002061 -0.000011546 -0.000005331 41 1 -0.000003011 0.000005962 0.000013351 42 1 -0.000006893 0.000005596 -0.000003987 43 1 0.000005495 0.000007767 0.000003287 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213331 RMS 0.004104825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313404 RMS 0.002169234 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329778 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98235 0.00000 0.00000 0.00000 0.00000 2.98235 R22 2.77202 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78935 0.00000 0.00000 0.00001 0.00001 2.78936 R24 2.77220 0.00000 0.00000 0.00001 0.00001 2.77220 R25 2.99873 -0.00001 0.00000 -0.00001 -0.00001 2.99872 R26 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55879 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53092 -0.00000 0.00000 -0.00001 -0.00001 2.53091 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A7 2.27731 0.00000 0.00000 0.00000 0.00000 2.27731 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00353 -0.00000 0.00000 -0.00000 -0.00000 2.00353 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11372 0.00000 0.00000 0.00001 0.00001 2.11373 A25 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A26 2.02326 -0.00000 0.00000 -0.00001 -0.00001 2.02325 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.09284 0.00000 0.00000 0.00000 0.00000 2.09285 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02666 0.00000 0.00000 0.00001 0.00001 2.02667 A46 2.12879 -0.00001 0.00000 -0.00001 -0.00001 2.12878 A47 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A48 1.94701 0.00000 0.00000 0.00001 0.00001 1.94701 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19523 -0.00001 0.00000 -0.00002 -0.00002 2.19521 A51 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24929 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07824 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12369 -0.00000 0.00000 -0.00000 -0.00000 3.12369 D5 -0.84834 -0.00000 0.00000 -0.00001 -0.00001 -0.84835 D6 1.67872 0.00000 0.00000 0.00000 0.00000 1.67873 D7 2.90064 -0.00000 0.00000 -0.00000 -0.00000 2.90063 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11752 -0.00000 0.00000 -0.00000 -0.00000 3.11752 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D18 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11923 D19 0.02072 0.00000 0.00000 0.00000 0.00000 0.02073 D20 -0.84282 0.00001 0.00000 0.00001 0.00001 -0.84281 D21 -2.99730 0.00001 0.00000 0.00001 0.00001 -2.99729 D22 1.21297 0.00001 0.00000 0.00001 0.00001 1.21298 D23 2.26990 0.00000 0.00000 0.00001 0.00001 2.26991 D24 0.11542 0.00000 0.00000 0.00001 0.00001 0.11543 D25 -1.95749 0.00000 0.00000 0.00000 0.00000 -1.95749 D26 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D27 -3.13048 0.00000 0.00000 0.00000 0.00000 -3.13048 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30533 -0.00000 0.00000 -0.00001 -0.00001 -1.30533 D32 -2.61134 -0.00000 0.00000 -0.00001 -0.00001 -2.61134 D33 -2.99293 -0.00000 0.00000 -0.00000 -0.00000 -2.99294 D34 0.80640 -0.00000 0.00000 -0.00001 -0.00001 0.80639 D35 -0.49961 -0.00000 0.00000 -0.00001 -0.00001 -0.49962 D36 -0.89583 0.00000 0.00000 0.00000 0.00000 -0.89583 D37 2.90351 -0.00000 0.00000 -0.00001 -0.00001 2.90350 D38 1.59749 -0.00000 0.00000 -0.00000 -0.00000 1.59749 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03290 D40 -2.58425 -0.00000 0.00000 -0.00000 -0.00000 -2.58425 D41 2.44124 0.00000 0.00000 0.00000 0.00000 2.44124 D42 -0.11011 0.00000 0.00000 0.00001 0.00001 -0.11011 D43 0.08227 -0.00000 0.00000 -0.00000 -0.00000 0.08227 D44 2.67911 -0.00000 0.00000 -0.00000 -0.00000 2.67911 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87298 0.00000 0.00000 0.00000 0.00000 -2.87298 D48 0.28456 0.00000 0.00000 0.00000 0.00000 0.28457 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D51 2.31268 0.00000 0.00000 0.00000 0.00000 2.31269 D52 -0.81296 0.00000 0.00000 0.00001 0.00001 -0.81295 D53 0.01620 -0.00000 0.00000 -0.00000 -0.00000 0.01620 D54 3.06266 -0.00000 0.00000 -0.00001 -0.00001 3.06266 D55 -2.55526 0.00000 0.00000 0.00000 0.00000 -2.55526 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 0.00000 0.00000 0.00000 0.00000 1.16961 D58 -2.06712 -0.00000 0.00000 -0.00000 -0.00000 -2.06712 D59 -0.23751 0.00000 0.00000 0.00000 0.00000 -0.23751 D60 -2.57424 -0.00000 0.00000 -0.00000 -0.00000 -2.57424 D61 2.28060 0.00000 0.00000 0.00001 0.00001 2.28060 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20729 -0.00000 0.00000 -0.00000 -0.00000 -0.20730 D65 -0.02923 -0.00000 0.00000 -0.00000 -0.00000 -0.02923 D66 2.91818 -0.00000 0.00000 -0.00000 -0.00000 2.91817 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85070 D68 0.45763 0.00000 0.00000 0.00000 0.00000 0.45763 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49332 0.00000 0.00000 0.00000 0.00000 -2.49332 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71507 -0.00000 0.00000 -0.00000 -0.00000 2.71507 D73 2.79706 -0.00000 0.00000 -0.00000 -0.00000 2.79706 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05504 0.00001 0.00000 0.00002 0.00002 -0.05503 D76 3.06999 0.00001 0.00000 0.00002 0.00002 3.07001 D77 1.28228 0.00001 0.00000 0.00001 0.00001 1.28229 D78 -1.87587 0.00001 0.00000 0.00001 0.00001 -1.87586 D79 -2.67272 0.00001 0.00000 0.00002 0.00002 -2.67270 D80 0.45231 0.00001 0.00000 0.00002 0.00002 0.45233 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D83 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12276 D84 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D85 -2.95940 0.00001 0.00000 0.00001 0.00001 -2.95939 D86 0.18282 0.00001 0.00000 0.00001 0.00001 0.18283 D87 0.19236 0.00001 0.00000 0.00001 0.00001 0.19237 D88 -2.94861 0.00001 0.00000 0.00001 0.00001 -2.94860 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00873 0.00000 0.00000 0.00000 0.00000 0.00874 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D97 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12523 -0.00000 0.00000 -0.00000 -0.00000 3.12523 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044217 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723856 5.242795 7.313596 2 9 0 -1.080038 8.009078 3.877744 3 9 0 3.941287 9.709922 4.072409 4 8 0 3.115447 5.632757 4.851912 5 1 0 3.284665 5.417869 3.912908 6 7 0 5.204124 7.490447 0.929525 7 7 0 4.351171 6.050311 2.436183 8 7 0 4.957170 7.086418 3.064062 9 7 0 2.066409 7.505441 8.474843 10 7 0 -0.530537 9.405734 15.366945 11 6 0 4.523249 6.341614 1.159337 12 6 0 5.454699 7.932265 2.151393 13 6 0 4.960963 7.155699 4.515325 14 6 0 3.562878 6.916905 5.055866 15 6 0 2.448536 8.029890 4.954917 16 6 0 1.092472 7.556349 4.614895 17 6 0 0.153050 8.430155 4.204282 18 6 0 0.393089 9.849129 4.343288 19 6 0 1.682199 10.263107 4.326947 20 6 0 2.690647 9.393784 4.471983 21 6 0 3.117591 7.538938 6.307484 22 6 0 2.336438 6.872770 7.369773 23 6 0 1.064362 5.466933 8.879809 24 6 0 1.344792 6.721229 9.346944 25 6 0 0.942651 7.282501 10.651412 26 6 0 0.401496 6.472504 11.657885 27 6 0 0.018040 7.014597 12.873816 28 6 0 0.178092 8.386518 13.101976 29 6 0 0.724126 9.205650 12.107559 30 6 0 1.101910 8.652157 10.894364 31 6 0 -0.215500 8.952717 14.360307 32 1 0 4.144724 5.702089 0.375335 33 1 0 5.978896 8.837944 2.416692 34 1 0 0.857221 6.504751 4.712982 35 1 0 -0.448363 10.486341 4.610610 36 1 0 3.761906 8.312682 6.712061 37 1 0 0.506294 4.674868 9.357096 38 1 0 0.285352 5.405791 11.502319 39 1 0 -0.398759 6.380182 13.647548 40 1 0 0.848709 10.267553 12.286379 41 1 0 1.524954 9.280327 10.119788 42 1 0 5.360510 8.121641 4.809916 43 1 0 5.604218 6.365645 4.910588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226779 0.000000 3 F 5.947900 5.305136 0.000000 4 O 2.854555 4.919146 4.232365 0.000000 5 H 3.745858 5.076045 4.344918 0.978028 0.000000 6 N 7.610557 6.960724 4.049513 4.816503 4.108586 7 N 5.598574 5.950874 4.029640 2.745380 1.928247 8 N 5.649053 6.161270 2.988571 2.949827 2.510352 9 N 2.566205 5.593487 5.268427 4.211064 5.162689 10 N 9.341776 11.586817 12.151390 11.751360 12.714314 11 C 6.849738 6.447247 4.491121 4.014909 3.157460 12 C 6.913810 6.759362 3.023373 4.248840 3.759544 13 C 4.687044 6.134204 2.785672 2.416314 2.488561 14 C 3.358868 4.912990 2.985184 1.375074 1.905483 15 C 3.722421 3.689386 2.414464 2.490306 2.933862 16 C 3.610286 2.338409 3.612190 2.801572 3.141909 17 C 4.721708 1.343294 4.000742 4.125609 4.354971 18 C 5.640211 2.402628 3.561245 5.044573 5.308720 19 C 5.841690 3.593380 2.339718 4.875441 5.120123 20 C 5.122515 4.060616 1.350445 3.803962 4.058735 21 C 2.868280 4.872859 3.222919 2.398379 3.203255 22 C 1.742191 5.015753 4.636548 2.912750 3.868563 23 C 1.714116 6.006797 7.027855 4.523096 5.440795 24 C 2.542432 6.119682 6.595057 4.952303 5.915285 25 C 3.988947 7.106459 7.626760 6.409126 7.373555 26 C 4.704643 8.067626 8.974989 7.375091 8.331241 27 C 6.079896 9.117241 10.006068 8.709441 9.670483 28 C 6.765924 9.317286 9.871480 9.180132 10.144094 29 C 6.299663 8.509797 8.669950 8.433765 9.383812 30 C 4.983218 7.376137 7.464582 7.048569 7.997859 31 C 8.196387 10.560398 11.121739 10.607871 11.571277 32 H 7.362813 6.699791 5.456416 4.593905 3.651700 33 H 7.416882 7.256049 2.766513 4.939926 4.603745 34 H 3.017745 2.591060 4.493875 2.424718 2.777394 35 H 6.286449 2.659500 4.490158 6.026296 6.333380 36 H 3.733591 5.618714 2.992025 3.325667 4.054991 37 H 2.445586 6.607322 8.067146 5.293572 6.157156 38 H 4.431846 8.171630 9.332468 7.231104 8.160586 39 H 6.776289 9.928068 11.027532 9.501132 10.452601 40 H 7.123388 8.917731 8.794560 9.049350 9.978393 41 H 4.920970 6.882236 6.526409 6.601890 7.519343 42 H 5.270809 6.508631 2.254051 3.352106 3.524789 43 H 4.700261 6.960382 3.827802 2.595101 2.697030 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171739 6.618381 6.148873 0.000000 10 N 15.652277 14.223029 13.669495 7.606333 0.000000 11 C 1.355072 1.320910 2.090693 7.804306 15.387843 12 C 1.323236 2.200143 1.340133 7.186704 14.582351 13 C 3.609591 2.432399 1.452921 4.917168 12.368382 14 C 4.477648 2.869692 2.437225 3.778254 11.369638 15 C 4.907958 3.725960 3.280048 3.579238 10.916874 16 C 5.521955 4.199293 4.190681 3.981249 11.030003 17 C 6.092654 5.139460 5.117157 4.770087 11.226045 18 C 6.353206 5.808139 5.486330 5.036131 11.071165 19 C 5.624418 5.333484 4.734095 4.995736 11.292159 20 C 4.742286 4.252133 3.527507 4.469721 11.361178 21 C 5.768745 4.327205 3.756143 2.409056 9.943218 22 C 7.076860 5.392207 5.045099 1.301680 8.865112 23 C 9.189084 7.256980 7.183286 2.307295 7.755049 24 C 9.291883 7.566179 7.256531 1.377054 6.853017 25 C 10.616896 8.979214 8.586192 2.459671 5.377235 26 C 11.798269 10.040815 9.746017 3.737733 4.819715 27 C 13.030272 11.342401 10.983234 4.877264 3.497737 28 C 13.199717 11.688952 11.193282 5.074682 2.582836 29 C 12.163912 10.800330 10.207577 4.229545 3.498258 30 C 10.838623 9.426989 8.867254 2.845926 4.820451 31 C 14.556665 13.094396 12.563628 6.476141 1.147951 32 H 2.151204 2.100231 3.131403 8.554152 16.134541 33 H 2.151207 3.228122 2.128581 7.333779 14.505315 34 H 5.846513 4.194999 4.457225 4.076165 11.128724 35 H 7.380812 6.887818 6.570470 5.490186 10.810792 36 H 6.016127 4.873263 4.029922 2.575607 9.722492 37 H 10.050922 8.035792 8.076394 3.350294 7.718445 38 H 11.845846 9.956963 9.790534 4.092224 5.621437 39 H 13.941776 12.180533 11.882547 5.839533 3.482478 40 H 12.476382 11.272921 10.585377 4.862084 3.483524 41 H 10.059866 8.801040 8.147185 2.479765 5.636792 42 H 3.934501 3.308139 2.069390 4.966135 12.157475 43 H 4.156214 2.791459 2.085148 5.149675 12.498511 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480946 2.536731 0.000000 14 C 4.054160 3.611912 1.517843 0.000000 15 C 4.643398 4.111727 2.696246 1.578190 0.000000 16 C 5.018634 5.023861 3.890457 2.589642 1.476064 17 C 5.721217 5.706989 4.983674 3.826492 2.448044 18 C 6.284777 5.839406 5.305622 4.376444 2.812220 19 C 5.786486 4.939394 4.521256 3.907088 2.443128 20 C 4.862900 3.893733 3.188297 2.690099 1.466987 21 C 5.469267 4.784336 2.599370 1.466886 1.586854 22 C 6.605587 6.170703 3.887936 2.619211 2.680116 23 C 8.504978 8.403838 6.089675 4.792446 4.887684 24 C 8.791109 8.374598 6.050619 4.834412 4.713888 25 C 10.188495 9.645262 7.335834 6.189457 5.939387 26 C 11.279427 10.864582 8.501273 7.333381 7.179526 27 C 12.568963 12.056937 9.711682 8.584624 8.345483 28 C 12.872011 12.164054 9.905622 8.851917 8.465026 29 C 11.937319 11.096173 8.932810 7.938717 7.450924 30 C 10.574257 9.793087 7.604197 6.569286 6.121898 31 C 14.266717 13.500003 11.267152 10.246624 9.818862 32 H 1.080246 3.137531 4.463042 4.870492 5.410017 33 H 3.151431 1.079547 2.875830 4.061130 4.422554 34 H 5.108304 5.453103 4.159747 2.758263 2.217400 35 H 7.335324 6.886015 6.353193 5.387873 3.813755 36 H 5.941169 4.879545 2.757171 2.175037 2.211892 37 H 9.279936 9.328424 7.031453 5.733237 5.865803 38 H 11.216631 10.979300 8.587292 7.387990 7.377921 39 H 13.423229 12.993595 10.617229 9.476268 9.294647 40 H 12.358249 11.374826 9.326497 8.418662 7.830512 41 H 9.895226 8.986406 6.908705 5.948295 5.393745 42 H 4.146834 2.666923 1.086032 2.177926 2.917026 43 H 3.903967 3.176446 1.092792 2.119449 3.567913 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412415 1.445832 0.000000 19 C 2.785180 2.390200 1.354049 0.000000 20 C 2.439417 2.727571 2.345778 1.339300 0.000000 21 C 2.639368 3.742490 4.076513 3.661144 2.644201 22 C 3.099046 4.148851 4.668504 4.602305 3.857223 23 C 4.749309 5.609967 6.343049 6.641804 6.123226 24 C 4.811795 5.548662 5.977129 6.152976 5.720063 25 C 6.044582 6.595912 6.832424 7.030633 6.760055 26 C 7.159320 7.710403 8.056363 8.351738 8.087724 27 C 8.346117 8.785377 8.996952 9.293612 9.132040 28 C 8.576469 8.897837 8.882571 9.098630 9.044573 29 C 7.680877 7.961740 7.797920 7.910376 7.886990 30 C 6.374371 6.760681 6.697146 6.786962 6.657407 31 C 9.931449 10.176136 10.075446 10.294984 10.315968 32 H 5.543320 6.167385 6.856920 6.517833 5.703111 33 H 5.509240 6.107557 5.994623 4.913427 3.917366 34 H 1.082045 2.112300 3.396609 3.867150 3.430167 35 H 3.310445 2.180528 1.088826 2.160925 3.326603 36 H 3.477933 4.396202 4.395529 3.717271 2.708196 37 H 5.579875 6.385801 7.205835 7.610096 7.134697 38 H 7.260368 7.900988 8.426540 8.776711 8.432980 39 H 9.230166 9.678955 9.961420 10.309273 10.139883 40 H 8.140130 8.317468 7.967143 8.002955 8.075952 41 H 5.784720 6.131731 5.913764 5.877720 5.767965 42 H 4.309726 5.251629 5.279889 4.283585 2.976695 43 H 4.675581 5.871652 6.293834 5.559953 4.225032 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612447 2.217099 1.367522 0.000000 25 C 4.864754 3.588826 2.539622 1.475934 0.000000 26 C 6.094361 4.721453 3.027915 2.508410 1.400690 27 C 7.280032 5.974075 4.409325 3.779572 2.421933 28 C 7.451454 6.309362 5.209237 4.270204 2.794400 29 C 6.492108 5.521639 4.950973 3.765444 2.422110 30 C 5.132416 4.136788 3.769017 2.486359 1.400123 31 C 8.829282 7.726975 6.620015 5.705073 4.229284 32 H 6.294395 7.318644 9.048205 9.453467 10.878820 33 H 5.001275 6.454643 8.791373 8.601383 9.777207 34 H 2.953176 3.063015 4.299119 4.664568 5.989753 35 H 4.927738 5.331604 6.760833 6.310653 6.977879 36 H 1.085129 2.130232 4.480420 3.913792 4.952571 37 H 4.931723 3.482765 1.080097 2.211510 2.943707 38 H 6.289531 4.841168 2.736449 2.738326 2.162897 39 H 8.220947 6.865450 5.070117 4.653116 3.404467 40 H 6.952723 6.157184 5.890431 4.632795 3.404773 41 H 4.483591 3.743985 4.036294 2.679315 2.147792 42 H 2.759156 4.154222 6.486015 6.218663 7.371887 43 H 3.084032 4.121062 6.096941 6.160390 7.451704 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788617 2.426195 1.399285 0.000000 30 C 2.413386 2.788298 2.407812 1.385971 0.000000 31 C 3.719574 2.453672 1.434884 2.453925 3.720036 32 H 11.912230 13.227404 13.598078 12.713005 11.340705 33 H 11.049993 12.174064 12.166693 11.029991 9.782148 34 H 6.959914 8.219695 8.624238 7.873521 6.548336 35 H 8.154584 8.975028 8.769550 7.695398 6.727046 36 H 6.256180 7.325898 7.326677 6.255949 4.968146 37 H 2.921662 4.252064 5.282820 5.304760 4.305436 38 H 1.084235 2.130896 3.384544 3.872694 3.402244 39 H 2.146554 1.083912 2.157728 3.408183 3.872196 40 H 3.872648 3.408345 2.157132 1.084037 2.147399 41 H 3.392900 3.871562 3.392105 2.144326 1.083297 42 H 8.614299 9.736222 9.781916 8.713594 7.445645 43 H 8.520901 9.748822 10.031232 9.147531 7.829719 31 32 33 34 35 31 C 0.000000 32 H 15.005252 0.000000 33 H 13.454875 4.167123 0.000000 34 H 10.010702 5.501557 6.078511 0.000000 35 H 9.872326 7.869122 6.988573 4.191430 0.000000 36 H 8.644367 6.864098 4.862215 3.962590 5.183363 37 H 6.622168 9.745018 9.769840 5.003940 7.563975 38 H 4.582536 11.781015 11.258096 6.901438 8.593368 39 H 2.675733 14.044739 13.147137 9.023275 9.926191 40 H 2.676287 13.174982 11.214871 8.456660 7.787664 41 H 4.595488 10.706136 8.909040 6.114184 5.974906 42 H 11.090201 5.195948 2.573521 4.785744 6.274914 43 H 11.395581 4.810296 3.531595 4.753144 7.328292 36 37 38 39 40 36 H 0.000000 37 H 5.552378 0.000000 38 H 6.594165 2.277070 0.000000 39 H 8.315448 4.704806 2.453458 0.000000 40 H 6.586445 6.322664 4.956697 4.303558 0.000000 41 H 4.189618 4.778035 4.296514 4.955462 2.475084 42 H 2.492025 7.491362 8.827306 10.691380 8.992152 43 H 3.229609 6.972732 8.524234 10.600492 9.604273 41 42 43 41 H 0.000000 42 H 6.651977 0.000000 43 H 7.229906 1.775683 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258184 0.0643700 0.0619960 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2649345120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2307816009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3344 2666. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464431 A.U. after 11 cycles NFock= 11 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 0.000024159 -0.000001345 -0.000016756 2 9 -0.000003363 -0.000002749 -0.000002023 3 9 0.000000726 0.000001468 -0.000001621 4 8 0.000008330 -0.000002148 -0.000003571 5 1 -0.000001588 0.000003216 0.000000893 6 7 -0.000000677 0.000002054 -0.000001077 7 7 -0.000006060 0.000006897 -0.000001489 8 7 0.000007929 -0.000004857 -0.000000928 9 7 -0.000005271 -0.000006716 -0.000002153 10 7 -0.008288818 0.011920385 0.026489736 11 6 0.000000398 0.000002254 -0.000000390 12 6 0.000003941 -0.000001246 0.000000782 13 6 -0.000000119 -0.000000661 0.000008137 14 6 -0.000016747 0.000001768 -0.000019785 15 6 -0.000002111 0.000019422 0.000015572 16 6 0.000004359 -0.000002542 -0.000005167 17 6 0.000003563 0.000001153 -0.000002089 18 6 -0.000003612 -0.000002073 -0.000002101 19 6 -0.000002158 0.000003377 -0.000000942 20 6 -0.000002621 -0.000006477 0.000000327 21 6 0.000011610 -0.000014462 0.000002168 22 6 -0.000003944 -0.000014017 -0.000022978 23 6 -0.000002231 0.000018787 0.000003755 24 6 -0.000003393 -0.000023487 -0.000006707 25 6 -0.000019921 0.000030333 0.000066073 26 6 0.000057267 -0.000000599 -0.000111894 27 6 0.000037440 0.000321971 0.000047912 28 6 0.000205672 -0.000292411 -0.000654224 29 6 -0.000128576 -0.000200494 0.000233091 30 6 0.000003993 -0.000086521 -0.000086199 31 6 0.008110342 -0.011669106 -0.025922807 32 1 0.000000930 0.000001417 -0.000000189 33 1 -0.000000985 0.000002491 0.000000060 34 1 -0.000000696 0.000000427 0.000007229 35 1 -0.000001571 -0.000001617 0.000002664 36 1 0.000009626 -0.000006693 -0.000000340 37 1 0.000000692 0.000002910 -0.000000419 38 1 0.000006299 -0.000010685 -0.000014619 39 1 -0.000002907 -0.000005099 0.000009471 40 1 -0.000001603 0.000008716 0.000004873 41 1 0.000003407 -0.000006867 -0.000011062 42 1 -0.000007285 0.000006303 -0.000004163 43 1 0.000005575 0.000007524 0.000002948 ------------------------------------------------------------------- Cartesian Forces: Max 0.026489736 RMS 0.003722195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208112 RMS 0.001967030 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98235 -0.00000 0.00000 -0.00000 -0.00000 2.98234 R22 2.77201 0.00000 0.00000 0.00000 0.00000 2.77202 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78935 R24 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R25 2.99872 0.00000 0.00000 0.00001 0.00001 2.99872 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73222 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53091 0.00000 0.00000 0.00001 0.00001 2.53092 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09511 0.00000 0.00000 0.00001 0.00001 2.09512 A7 2.27731 -0.00000 0.00000 -0.00000 -0.00000 2.27731 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00353 0.00000 0.00000 0.00001 0.00001 2.00354 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A25 2.11386 -0.00000 0.00000 -0.00001 -0.00001 2.11385 A26 2.02325 0.00000 0.00000 0.00000 0.00000 2.02325 A27 2.16541 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95418 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02667 -0.00000 0.00000 -0.00001 -0.00001 2.02666 A46 2.12878 0.00000 0.00000 0.00000 0.00000 2.12879 A47 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A48 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19521 0.00001 0.00000 0.00002 0.00002 2.19523 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24929 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07824 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12369 -0.00000 0.00000 -0.00000 -0.00000 3.12369 D5 -0.84835 -0.00000 0.00000 -0.00001 -0.00001 -0.84836 D6 1.67873 -0.00000 0.00000 -0.00000 -0.00000 1.67872 D7 2.90063 0.00000 0.00000 0.00000 0.00000 2.90064 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11752 -0.00000 0.00000 -0.00000 -0.00000 3.11752 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D18 -3.11923 0.00000 0.00000 0.00000 0.00000 -3.11922 D19 0.02073 0.00000 0.00000 0.00000 0.00000 0.02073 D20 -0.84281 0.00001 0.00000 0.00001 0.00001 -0.84281 D21 -2.99729 0.00001 0.00000 0.00001 0.00001 -2.99728 D22 1.21298 0.00001 0.00000 0.00001 0.00001 1.21299 D23 2.26991 0.00000 0.00000 0.00000 0.00000 2.26991 D24 0.11543 0.00000 0.00000 0.00001 0.00001 0.11544 D25 -1.95749 0.00000 0.00000 0.00001 0.00001 -1.95748 D26 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D27 -3.13048 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30533 -0.00000 0.00000 -0.00000 -0.00000 -1.30534 D32 -2.61134 -0.00000 0.00000 -0.00000 -0.00000 -2.61135 D33 -2.99294 -0.00000 0.00000 -0.00000 -0.00000 -2.99294 D34 0.80639 -0.00000 0.00000 -0.00001 -0.00001 0.80639 D35 -0.49962 -0.00000 0.00000 -0.00000 -0.00000 -0.49962 D36 -0.89583 -0.00000 0.00000 -0.00000 -0.00000 -0.89583 D37 2.90350 -0.00000 0.00000 -0.00001 -0.00001 2.90349 D38 1.59749 -0.00000 0.00000 -0.00001 -0.00001 1.59748 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58425 0.00000 0.00000 0.00001 0.00001 -2.58425 D41 2.44124 0.00000 0.00000 0.00001 0.00001 2.44125 D42 -0.11011 0.00001 0.00000 0.00001 0.00001 -0.11010 D43 0.08227 -0.00000 0.00000 -0.00001 -0.00001 0.08227 D44 2.67911 -0.00000 0.00000 -0.00000 -0.00000 2.67911 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87298 0.00000 0.00000 0.00001 0.00001 -2.87298 D48 0.28457 0.00001 0.00000 0.00001 0.00001 0.28457 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D51 2.31269 0.00000 0.00000 0.00000 0.00000 2.31269 D52 -0.81295 0.00000 0.00000 0.00001 0.00001 -0.81294 D53 0.01620 -0.00000 0.00000 -0.00000 -0.00000 0.01620 D54 3.06266 -0.00000 0.00000 -0.00000 -0.00000 3.06265 D55 -2.55526 0.00000 0.00000 0.00000 0.00000 -2.55526 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 -0.00000 0.00000 -0.00000 -0.00000 1.16961 D58 -2.06712 -0.00000 0.00000 -0.00000 -0.00000 -2.06712 D59 -0.23751 -0.00000 0.00000 -0.00001 -0.00001 -0.23751 D60 -2.57424 -0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28060 -0.00000 0.00000 -0.00000 -0.00000 2.28060 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20730 -0.00000 0.00000 -0.00000 -0.00000 -0.20730 D65 -0.02923 -0.00000 0.00000 -0.00000 -0.00000 -0.02924 D66 2.91817 -0.00000 0.00000 -0.00000 -0.00000 2.91817 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45763 0.00000 0.00000 0.00000 0.00000 0.45763 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48154 D70 -2.49332 0.00000 0.00000 0.00000 0.00000 -2.49331 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71507 -0.00000 0.00000 -0.00000 -0.00000 2.71507 D73 2.79706 -0.00000 0.00000 -0.00000 -0.00000 2.79705 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05503 0.00001 0.00000 0.00002 0.00002 -0.05501 D76 3.07001 0.00001 0.00000 0.00001 0.00001 3.07002 D77 1.28229 0.00001 0.00000 0.00002 0.00002 1.28231 D78 -1.87586 0.00001 0.00000 0.00002 0.00002 -1.87584 D79 -2.67270 0.00001 0.00000 0.00002 0.00002 -2.67269 D80 0.45233 0.00001 0.00000 0.00001 0.00001 0.45235 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D83 -3.12276 0.00000 0.00000 0.00000 0.00000 -3.12276 D84 0.00907 0.00000 0.00000 0.00000 0.00000 0.00907 D85 -2.95939 0.00001 0.00000 0.00002 0.00002 -2.95937 D86 0.18283 0.00001 0.00000 0.00002 0.00002 0.18285 D87 0.19237 0.00001 0.00000 0.00002 0.00002 0.19239 D88 -2.94860 0.00001 0.00000 0.00002 0.00002 -2.94858 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D97 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12523 -0.00000 0.00000 -0.00000 -0.00000 3.12523 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00426 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044162 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724044 5.242463 7.312864 2 9 0 -1.079849 8.008994 3.877143 3 9 0 3.941483 9.709810 4.071950 4 8 0 3.115647 5.632598 4.851141 5 1 0 3.284869 5.417790 3.912123 6 7 0 5.204370 7.490622 0.928912 7 7 0 4.351395 6.050359 2.435436 8 7 0 4.957382 7.086414 3.063413 9 7 0 2.066578 7.505041 8.474240 10 7 0 -0.537835 9.415666 15.390314 11 6 0 4.523492 6.341770 1.158617 12 6 0 5.454924 7.932337 2.150823 13 6 0 4.961153 7.155580 4.514685 14 6 0 3.563066 6.916733 5.055198 15 6 0 2.448723 8.029722 4.954333 16 6 0 1.092662 7.556210 4.614272 17 6 0 0.153241 8.430047 4.203717 18 6 0 0.393281 9.849010 4.342827 19 6 0 1.682393 10.262987 4.326521 20 6 0 2.690840 9.393648 4.471499 21 6 0 3.117775 7.538667 6.306867 22 6 0 2.336619 6.872425 7.369117 23 6 0 1.064545 5.466536 8.879112 24 6 0 1.344958 6.720801 9.346330 25 6 0 0.942801 7.282023 10.650872 26 6 0 0.401696 6.472066 11.657295 27 6 0 0.018234 7.014209 12.873321 28 6 0 0.178206 8.385920 13.101586 29 6 0 0.724141 9.204951 12.107314 30 6 0 1.101987 8.651584 10.893963 31 6 0 -0.215543 8.952266 14.360447 32 1 0 4.144980 5.702311 0.374556 33 1 0 5.979116 8.837996 2.416206 34 1 0 0.857409 6.504605 4.712284 35 1 0 -0.448171 10.486204 4.610194 36 1 0 3.762092 8.312381 6.711499 37 1 0 0.506480 4.674447 9.356356 38 1 0 0.285562 5.405346 11.501708 39 1 0 -0.398548 6.379749 13.647038 40 1 0 0.848694 10.266854 12.286213 41 1 0 1.525008 9.279850 10.119446 42 1 0 5.360688 8.121504 4.809353 43 1 0 5.604412 6.365501 4.909892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226825 0.000000 3 F 5.947920 5.305139 0.000000 4 O 2.854618 4.919158 4.232352 0.000000 5 H 3.745926 5.076055 4.344897 0.978026 0.000000 6 N 7.610633 6.960760 4.049489 4.816523 4.108608 7 N 5.598658 5.950897 4.029613 2.745401 1.928269 8 N 5.649112 6.161288 2.988546 2.949838 2.510362 9 N 2.566200 5.593503 5.268438 4.211108 5.162728 10 N 9.368934 11.611444 12.176050 11.778527 12.741467 11 C 6.849828 6.447282 4.491095 4.014933 3.157486 12 C 6.913868 6.759388 3.023350 4.248852 3.759557 13 C 4.687078 6.134206 2.785648 2.416313 2.488559 14 C 3.358904 4.912994 2.985173 1.375073 1.905479 15 C 3.722451 3.689388 2.414463 2.490308 2.933860 16 C 3.610328 2.338413 3.612187 2.801581 3.141915 17 C 4.721749 1.343297 4.000742 4.125618 4.354976 18 C 5.640242 2.402630 3.561248 5.044580 5.308719 19 C 5.841716 3.593384 2.339722 4.875443 5.120117 20 C 5.122538 4.060618 1.350447 3.803956 4.058722 21 C 2.868286 4.872865 3.222920 2.398383 3.203255 22 C 1.742179 5.015768 4.636557 2.912774 3.868585 23 C 1.714141 6.006848 7.027870 4.523179 5.440883 24 C 2.542474 6.119734 6.595090 4.952398 5.915379 25 C 3.989040 7.106547 7.626825 6.409270 7.373696 26 C 4.704743 8.067707 8.974995 7.375226 8.331379 27 C 6.080095 9.117379 10.006112 8.709660 9.670705 28 C 6.766109 9.317464 9.871639 9.180369 10.144328 29 C 6.299831 8.510018 8.670251 8.434041 9.384087 30 C 4.983305 7.376253 7.464747 7.048745 7.998031 31 C 8.197137 10.561082 11.122406 10.608672 11.572074 32 H 7.362915 6.699832 5.456390 4.593931 3.651728 33 H 7.416923 7.256071 2.766495 4.939933 4.603753 34 H 3.017794 2.591064 4.493872 2.424731 2.777408 35 H 6.286475 2.659501 4.490163 6.026304 6.333381 36 H 3.733587 5.618720 2.992024 3.325666 4.054986 37 H 2.445601 6.607377 8.067161 5.293654 6.157247 38 H 4.431949 8.171739 9.332496 7.231256 8.160748 39 H 6.776472 9.928216 11.027579 9.501348 10.452823 40 H 7.123548 8.917941 8.794871 9.049624 9.978666 41 H 4.921078 6.882348 6.526594 6.602091 7.519540 42 H 5.270827 6.508625 2.254024 3.352105 3.524786 43 H 4.700292 6.960387 3.827778 2.595101 2.697031 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171775 6.618431 6.148906 0.000000 10 N 15.678357 14.249868 13.695814 7.633187 0.000000 11 C 1.355072 1.320911 2.090694 7.804355 15.414508 12 C 1.323236 2.200142 1.340133 7.186729 14.608134 13 C 3.609594 2.432404 1.452924 4.917191 12.394603 14 C 4.477663 2.869707 2.437236 3.778283 11.396345 15 C 4.907976 3.725973 3.280058 3.579255 10.943038 16 C 5.521985 4.199316 4.190697 3.981267 11.056184 17 C 6.092681 5.139477 5.117168 4.770101 11.251178 18 C 6.353218 5.808145 5.486333 5.036138 11.095122 19 C 5.624417 5.333479 4.734090 4.995742 11.316134 20 C 4.742284 4.252126 3.527499 4.469729 11.386192 21 C 5.768760 4.327223 3.756153 2.409076 9.969735 22 C 7.076892 5.392246 5.045124 1.301700 8.892141 23 C 9.189165 7.257079 7.183352 2.307269 7.781967 24 C 9.291965 7.566281 7.256606 1.377065 6.880185 25 C 10.617014 8.979359 8.586307 2.459744 5.404353 26 C 11.798361 10.040948 9.746102 3.737741 4.845920 27 C 13.030421 11.342607 10.983383 4.877350 3.522991 28 C 13.199919 11.689187 11.193487 5.074862 2.609860 29 C 12.164211 10.800631 10.207873 4.229783 3.523504 30 C 10.838802 9.427179 8.867432 2.846061 4.846649 31 C 14.557403 13.095185 12.564376 6.476880 1.174410 32 H 2.151203 2.100232 3.131404 8.554208 16.161398 33 H 2.151207 3.228120 2.128580 7.333791 14.530376 34 H 5.846555 4.195035 4.457248 4.076183 11.155327 35 H 7.380824 6.887824 6.570473 5.490186 10.833517 36 H 6.016125 4.873267 4.029919 2.575620 9.748253 37 H 10.051011 8.035897 8.076463 3.350268 7.744573 38 H 11.845972 9.957124 9.790645 4.092224 5.646407 39 H 13.941932 12.180742 11.882697 5.839604 3.503599 40 H 12.476684 11.273222 10.585677 4.862303 3.504630 41 H 10.060067 8.801254 8.147389 2.479909 5.661786 42 H 3.934497 3.308140 2.069389 4.966144 12.182946 43 H 4.156216 2.791469 2.085149 5.149698 12.524774 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480951 2.536732 0.000000 14 C 4.054176 3.611922 1.517844 0.000000 15 C 4.643415 4.111740 2.696242 1.578188 0.000000 16 C 5.018666 5.023882 3.890456 2.589642 1.476061 17 C 5.721243 5.707007 4.983672 3.826492 2.448044 18 C 6.284788 5.839413 5.305615 4.376443 2.812221 19 C 5.786484 4.939391 4.521245 3.907085 2.443130 20 C 4.862896 3.893730 3.188282 2.690091 1.466985 21 C 5.469285 4.784345 2.599369 1.466888 1.586857 22 C 6.605627 6.170724 3.887948 2.619228 2.680128 23 C 8.505080 8.403897 6.089717 4.792494 4.887715 24 C 8.791211 8.374663 6.050678 4.834481 4.713938 25 C 10.188637 9.645362 7.335935 6.189571 5.939479 26 C 11.279557 10.864645 8.501336 7.333462 7.179576 27 C 12.569161 12.057053 9.711809 8.584776 8.345592 28 C 12.872240 12.164239 9.905816 8.852126 8.465214 29 C 11.937622 11.096467 8.933097 7.939003 7.451207 30 C 10.574446 9.793258 7.604367 6.569459 6.122060 31 C 14.267496 13.500718 11.267888 10.247387 9.819592 32 H 1.080246 3.137530 4.463048 4.870509 5.410036 33 H 3.151430 1.079547 2.875827 4.061136 4.422564 34 H 5.108349 5.453133 4.159752 2.758264 2.217397 35 H 7.335335 6.886021 6.353186 5.387873 3.813755 36 H 5.941173 4.879538 2.757160 2.175035 2.211892 37 H 9.280047 9.328487 7.031495 5.733282 5.865832 38 H 11.216794 10.979392 8.587373 7.388086 7.377990 39 H 13.423434 12.993716 10.617354 9.476416 9.294756 40 H 12.358552 11.375125 9.326789 8.418949 7.830793 41 H 9.895437 8.986601 6.908905 5.948496 5.393928 42 H 4.146833 2.666918 1.086032 2.177925 2.917017 43 H 3.903974 3.176443 1.092792 2.119449 3.567909 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412415 1.445831 0.000000 19 C 2.785180 2.390200 1.354051 0.000000 20 C 2.439413 2.727570 2.345780 1.339303 0.000000 21 C 2.639370 3.742494 4.076518 3.661149 2.644203 22 C 3.099058 4.148865 4.668517 4.602316 3.857231 23 C 4.749357 5.610008 6.343071 6.641819 6.123242 24 C 4.811854 5.548710 5.977158 6.153002 5.720095 25 C 6.044682 6.595997 6.832483 7.030687 6.760122 26 C 7.159398 7.710463 8.056380 8.351737 8.087737 27 C 8.346260 8.785491 8.997004 9.293641 9.132095 28 C 8.576663 8.898014 8.882722 9.098776 9.044736 29 C 7.681135 7.961988 7.798175 7.910653 7.887280 30 C 6.374517 6.760813 6.697274 6.787105 6.657565 31 C 9.932186 10.176831 10.076087 10.295622 10.316646 32 H 5.543355 6.167414 6.856933 6.517832 5.703108 33 H 5.509256 6.107571 5.994628 4.913423 3.917363 34 H 1.082045 2.112301 3.396609 3.867150 3.430162 35 H 3.310445 2.180528 1.088827 2.160926 3.326605 36 H 3.477933 4.396205 4.395534 3.717274 2.708195 37 H 5.579922 6.385844 7.205858 7.610112 7.134713 38 H 7.260469 7.901076 8.426584 8.776738 8.433016 39 H 9.230311 9.679076 9.961481 10.309311 10.139942 40 H 8.140381 8.317708 7.967394 8.003235 8.076246 41 H 5.784877 6.131865 5.913888 5.877866 5.768139 42 H 4.309718 5.251619 5.279873 4.283565 2.976674 43 H 4.675582 5.871651 6.293828 5.559941 4.225017 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612495 2.217150 1.367518 0.000000 25 C 4.864849 3.588930 2.539674 1.475984 0.000000 26 C 6.094407 4.721513 3.027996 2.508419 1.400611 27 C 7.280146 5.974218 4.409508 3.779675 2.421947 28 C 7.451651 6.309566 5.209384 4.270348 2.794493 29 C 6.492393 5.521891 4.951051 3.765560 2.422125 30 C 5.132586 4.136940 3.769026 2.486388 1.400047 31 C 8.830029 7.727740 6.620723 5.705783 4.229943 32 H 6.294416 7.318690 9.048323 9.453581 10.878976 33 H 5.001277 6.454655 8.791411 8.601427 9.777282 34 H 2.953173 3.063023 4.299180 4.664636 5.989866 35 H 4.927742 5.331614 6.760846 6.310670 6.977920 36 H 1.085129 2.130237 4.480417 3.913821 4.952646 37 H 4.931734 3.482763 1.080095 2.211496 2.943739 38 H 6.289583 4.841226 2.736525 2.738320 2.162822 39 H 8.221054 6.865578 5.070278 4.653194 3.404457 40 H 6.953007 6.157427 5.890499 4.632891 3.404763 41 H 4.483791 3.744158 4.036312 2.679339 2.147718 42 H 2.759150 4.154225 6.486034 6.218699 7.371960 43 H 3.084027 4.121071 6.096986 6.160452 7.451810 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788395 2.425783 1.399083 0.000000 30 C 2.413168 2.788077 2.407809 1.386074 0.000000 31 C 3.720135 2.454029 1.435450 2.454275 3.720592 32 H 11.912384 13.227632 13.598322 12.713310 11.340898 33 H 11.050020 12.174135 12.166851 11.030276 9.782306 34 H 6.960022 8.219880 8.624445 7.873760 6.548473 35 H 8.154582 8.975051 8.769679 7.695631 6.727152 36 H 6.256190 7.325965 7.326858 6.256248 4.968322 37 H 2.921769 4.252283 5.282948 5.304773 4.305402 38 H 1.084245 2.131015 3.384517 3.872481 3.402053 39 H 2.146624 1.083921 2.157518 3.407778 3.871984 40 H 3.872436 3.407940 2.156919 1.084046 2.147467 41 H 3.392707 3.871346 3.392071 2.144438 1.083302 42 H 8.614322 9.736298 9.782084 8.713877 7.445805 43 H 8.520977 9.748969 10.031433 9.147808 7.829886 31 32 33 34 35 31 C 0.000000 32 H 15.006050 0.000000 33 H 13.455547 4.167123 0.000000 34 H 10.011459 5.501608 6.078533 0.000000 35 H 9.872918 7.869136 6.988576 4.191430 0.000000 36 H 8.645082 6.864104 4.862202 3.962587 5.183368 37 H 6.622838 9.745149 9.769881 5.004002 7.563989 38 H 4.583027 11.781206 11.258152 6.901569 8.593395 39 H 2.675871 14.044976 13.147211 9.023461 9.926227 40 H 2.676414 13.175285 11.215164 8.456890 7.787891 41 H 4.595968 10.706350 8.909221 6.114333 5.974997 42 H 11.090893 5.195947 2.573512 4.785740 6.274896 43 H 11.396325 4.810305 3.531587 4.753150 7.328286 36 37 38 39 40 36 H 0.000000 37 H 5.552373 0.000000 38 H 6.594180 2.277181 0.000000 39 H 8.315509 4.705006 2.453550 0.000000 40 H 6.586751 6.322673 4.956493 4.303143 0.000000 41 H 4.189826 4.778017 4.296354 4.955256 2.475168 42 H 2.492008 7.491380 8.827346 10.691454 8.992444 43 H 3.229593 6.972777 8.524324 10.600635 9.604557 41 42 43 41 H 0.000000 42 H 6.652165 0.000000 43 H 7.230105 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257368 0.0643131 0.0619435 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3936153428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3594726658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2655 2494. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452162 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003064 -0.000007071 0.000027927 2 9 0.000003729 -0.000000478 0.000000131 3 9 -0.000004157 -0.000000448 -0.000000760 4 8 0.000003779 -0.000000754 0.000005100 5 1 -0.000001353 0.000000614 -0.000002792 6 7 -0.000000108 0.000002442 0.000000995 7 7 -0.000007762 0.000005439 0.000000571 8 7 0.000005597 -0.000004652 0.000001171 9 7 -0.000005706 0.000012191 -0.000003250 10 7 0.009139108 -0.013148207 -0.029213209 11 6 -0.000000164 0.000001489 0.000000181 12 6 0.000004679 0.000000355 -0.000000406 13 6 0.000003619 -0.000001145 0.000007511 14 6 -0.000017997 0.000001410 -0.000027742 15 6 0.000001912 0.000009743 0.000025980 16 6 -0.000001780 -0.000004205 -0.000004366 17 6 -0.000001013 -0.000004803 -0.000004820 18 6 -0.000001632 0.000003687 -0.000001643 19 6 -0.000001937 -0.000007910 -0.000001470 20 6 0.000000887 0.000010194 -0.000001338 21 6 0.000010022 -0.000007019 0.000003408 22 6 -0.000008322 0.000025100 0.000021880 23 6 -0.000006216 -0.000018085 -0.000009722 24 6 0.000010939 0.000022056 0.000010179 25 6 0.000017317 -0.000033732 -0.000074997 26 6 -0.000042584 -0.000005690 0.000130987 27 6 -0.000045123 -0.000357230 -0.000054650 28 6 -0.000227145 0.000319299 0.000721673 29 6 0.000142779 0.000218511 -0.000255840 30 6 -0.000025540 0.000097512 0.000087424 31 6 -0.008945001 0.012863479 0.028588690 32 1 0.000000928 0.000001414 -0.000000027 33 1 -0.000000889 0.000002465 -0.000000128 34 1 -0.000001860 0.000000209 0.000004805 35 1 -0.000000784 -0.000002351 0.000003466 36 1 0.000008438 -0.000008325 0.000002472 37 1 -0.000000667 -0.000003782 -0.000001048 38 1 -0.000002631 0.000008848 0.000016217 39 1 0.000006142 0.000001762 -0.000009941 40 1 -0.000002048 -0.000011549 -0.000005326 41 1 -0.000003068 0.000005973 0.000013329 42 1 -0.000006783 0.000005519 -0.000003891 43 1 0.000005459 0.000007725 0.000003268 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213209 RMS 0.004104825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313409 RMS 0.002169234 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329778 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98234 0.00000 0.00000 0.00000 0.00000 2.98234 R22 2.77202 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78935 0.00000 0.00000 0.00001 0.00001 2.78936 R24 2.77220 0.00000 0.00000 0.00001 0.00001 2.77221 R25 2.99872 -0.00001 0.00000 -0.00001 -0.00001 2.99872 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73222 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53092 -0.00000 0.00000 -0.00001 -0.00001 2.53091 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A7 2.27731 0.00000 0.00000 0.00000 0.00000 2.27731 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00354 -0.00000 0.00000 -0.00000 -0.00000 2.00354 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11373 0.00000 0.00000 0.00001 0.00001 2.11373 A25 2.11385 0.00000 0.00000 0.00000 0.00000 2.11385 A26 2.02325 -0.00000 0.00000 -0.00001 -0.00001 2.02325 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A30 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02666 0.00000 0.00000 0.00001 0.00001 2.02667 A46 2.12879 -0.00001 0.00000 -0.00001 -0.00001 2.12878 A47 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A48 1.94701 0.00000 0.00000 0.00001 0.00001 1.94702 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19523 -0.00001 0.00000 -0.00002 -0.00002 2.19521 A51 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13243 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12369 -0.00000 0.00000 -0.00000 -0.00000 3.12368 D5 -0.84836 -0.00000 0.00000 -0.00001 -0.00001 -0.84836 D6 1.67872 0.00000 0.00000 0.00000 0.00000 1.67872 D7 2.90064 -0.00000 0.00000 -0.00000 -0.00000 2.90063 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11752 -0.00000 0.00000 -0.00000 -0.00000 3.11752 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D18 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D19 0.02073 0.00000 0.00000 0.00000 0.00000 0.02073 D20 -0.84281 0.00001 0.00000 0.00001 0.00001 -0.84280 D21 -2.99728 0.00001 0.00000 0.00001 0.00001 -2.99727 D22 1.21299 0.00001 0.00000 0.00001 0.00001 1.21300 D23 2.26991 0.00000 0.00000 0.00001 0.00001 2.26992 D24 0.11544 0.00000 0.00000 0.00001 0.00001 0.11544 D25 -1.95748 0.00000 0.00000 0.00000 0.00000 -1.95747 D26 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30534 -0.00000 0.00000 -0.00001 -0.00001 -1.30534 D32 -2.61135 -0.00000 0.00000 -0.00001 -0.00001 -2.61135 D33 -2.99294 -0.00000 0.00000 -0.00000 -0.00000 -2.99294 D34 0.80639 -0.00000 0.00000 -0.00001 -0.00001 0.80638 D35 -0.49962 -0.00000 0.00000 -0.00001 -0.00001 -0.49963 D36 -0.89583 -0.00000 0.00000 -0.00000 -0.00000 -0.89583 D37 2.90349 -0.00000 0.00000 -0.00001 -0.00001 2.90349 D38 1.59748 -0.00000 0.00000 -0.00000 -0.00000 1.59748 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03291 D40 -2.58425 -0.00000 0.00000 -0.00000 -0.00000 -2.58425 D41 2.44125 0.00000 0.00000 0.00000 0.00000 2.44125 D42 -0.11010 0.00000 0.00000 0.00001 0.00001 -0.11009 D43 0.08227 -0.00000 0.00000 -0.00000 -0.00000 0.08226 D44 2.67911 -0.00000 0.00000 -0.00000 -0.00000 2.67910 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87298 0.00000 0.00000 0.00000 0.00000 -2.87298 D48 0.28457 0.00000 0.00000 0.00000 0.00000 0.28458 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D51 2.31269 0.00000 0.00000 0.00000 0.00000 2.31269 D52 -0.81294 0.00000 0.00000 0.00001 0.00001 -0.81294 D53 0.01620 -0.00000 0.00000 -0.00000 -0.00000 0.01620 D54 3.06265 -0.00000 0.00000 -0.00001 -0.00001 3.06265 D55 -2.55526 0.00000 0.00000 0.00000 0.00000 -2.55526 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 0.00000 0.00000 0.00000 0.00000 1.16961 D58 -2.06712 -0.00000 0.00000 -0.00000 -0.00000 -2.06712 D59 -0.23751 0.00000 0.00000 0.00000 0.00000 -0.23751 D60 -2.57425 -0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28060 0.00000 0.00000 0.00001 0.00001 2.28061 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20730 -0.00000 0.00000 -0.00000 -0.00000 -0.20730 D65 -0.02924 -0.00000 0.00000 -0.00000 -0.00000 -0.02924 D66 2.91817 -0.00000 0.00000 -0.00000 -0.00000 2.91817 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85070 D68 0.45763 0.00000 0.00000 0.00000 0.00000 0.45763 D69 0.48154 0.00000 0.00000 0.00000 0.00000 0.48155 D70 -2.49331 0.00000 0.00000 0.00000 0.00000 -2.49331 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71507 -0.00000 0.00000 -0.00000 -0.00000 2.71506 D73 2.79705 -0.00000 0.00000 -0.00000 -0.00000 2.79705 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05501 0.00001 0.00000 0.00002 0.00002 -0.05499 D76 3.07002 0.00001 0.00000 0.00002 0.00002 3.07004 D77 1.28231 0.00001 0.00000 0.00001 0.00001 1.28232 D78 -1.87584 0.00001 0.00000 0.00001 0.00001 -1.87583 D79 -2.67269 0.00001 0.00000 0.00002 0.00002 -2.67267 D80 0.45235 0.00001 0.00000 0.00002 0.00002 0.45236 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D83 -3.12276 0.00000 0.00000 0.00000 0.00000 -3.12276 D84 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D85 -2.95937 0.00001 0.00000 0.00001 0.00001 -2.95936 D86 0.18285 0.00001 0.00000 0.00001 0.00001 0.18286 D87 0.19239 0.00001 0.00000 0.00001 0.00001 0.19240 D88 -2.94858 0.00001 0.00000 0.00001 0.00001 -2.94857 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D97 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12523 -0.00000 0.00000 -0.00000 -0.00000 3.12523 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044217 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723895 5.242776 7.313610 2 9 0 -1.080037 8.009115 3.877792 3 9 0 3.941304 9.709912 4.072406 4 8 0 3.115436 5.632754 4.851901 5 1 0 3.284640 5.417872 3.912893 6 7 0 5.204118 7.490444 0.929513 7 7 0 4.351139 6.050317 2.436166 8 7 0 4.957165 7.086406 3.064049 9 7 0 2.066418 7.505436 8.474842 10 7 0 -0.530588 9.405747 15.366916 11 6 0 4.523217 6.341626 1.159321 12 6 0 5.454709 7.932248 2.151383 13 6 0 4.960964 7.155682 4.515313 14 6 0 3.562879 6.916897 5.055858 15 6 0 2.448548 8.029893 4.954933 16 6 0 1.092476 7.556366 4.614922 17 6 0 0.153058 8.430180 4.204318 18 6 0 0.393111 9.849152 4.343327 19 6 0 1.682224 10.263117 4.326974 20 6 0 2.690667 9.393787 4.471997 21 6 0 3.117612 7.538925 6.307487 22 6 0 2.336459 6.872758 7.369778 23 6 0 1.064393 5.466918 8.879819 24 6 0 1.344807 6.721222 9.346945 25 6 0 0.942651 7.282499 10.651406 26 6 0 0.401536 6.472496 11.657895 27 6 0 0.018065 7.014593 12.873820 28 6 0 0.178064 8.386524 13.101958 29 6 0 0.724061 9.205662 12.107524 30 6 0 1.101858 8.652164 10.894335 31 6 0 -0.215542 8.952727 14.360283 32 1 0 4.144674 5.702115 0.375317 33 1 0 5.978927 8.837915 2.416686 34 1 0 0.857215 6.504770 4.713013 35 1 0 -0.448333 10.486370 4.610664 36 1 0 3.761942 8.312657 6.712063 37 1 0 0.506330 4.674852 9.357108 38 1 0 0.285435 5.405776 11.502347 39 1 0 -0.398703 6.380173 13.647566 40 1 0 0.848603 10.267572 12.286328 41 1 0 1.524873 9.280339 10.119747 42 1 0 5.360518 8.121621 4.809904 43 1 0 5.604215 6.365623 4.910572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226807 0.000000 3 F 5.947908 5.305134 0.000000 4 O 2.854554 4.919144 4.232362 0.000000 5 H 3.745858 5.076039 4.344912 0.978028 0.000000 6 N 7.610562 6.960745 4.049508 4.816506 4.108589 7 N 5.598570 5.950869 4.029625 2.745377 1.928246 8 N 5.649051 6.161281 2.988569 2.949828 2.510355 9 N 2.566205 5.593455 5.268430 4.211066 5.162689 10 N 9.341775 11.586736 12.151391 11.751362 12.714312 11 C 6.849740 6.447252 4.491107 4.014909 3.157460 12 C 6.913813 6.759386 3.023378 4.248843 3.759548 13 C 4.687034 6.134205 2.785671 2.416314 2.488564 14 C 3.358866 4.912987 2.985183 1.375074 1.905482 15 C 3.722432 3.689387 2.414465 2.490308 2.933862 16 C 3.610304 2.338409 3.612189 2.801573 3.141907 17 C 4.721733 1.343294 4.000740 4.125608 4.354966 18 C 5.640236 2.402628 3.561244 5.044573 5.308715 19 C 5.841708 3.593379 2.339718 4.875439 5.120116 20 C 5.122528 4.060616 1.350445 3.803962 4.058731 21 C 2.868279 4.872859 3.222925 2.398380 3.203255 22 C 1.742191 5.015747 4.636553 2.912751 3.868564 23 C 1.714116 6.006798 7.027861 4.523096 5.440795 24 C 2.542432 6.119655 6.595061 4.952304 5.915284 25 C 3.988947 7.106412 7.626762 6.409127 7.373554 26 C 4.704643 8.067606 8.974992 7.375092 8.331241 27 C 6.079896 9.117205 10.006070 8.709442 9.670483 28 C 6.765923 9.317215 9.871481 9.180133 10.144092 29 C 6.299662 8.509700 8.669951 8.433766 9.383810 30 C 4.983217 7.376046 7.464583 7.048571 7.997857 31 C 8.196386 10.560321 11.121740 10.607873 11.571275 32 H 7.362817 6.699790 5.456397 4.593903 3.651698 33 H 7.416884 7.256081 2.766531 4.939930 4.603749 34 H 3.017758 2.591060 4.493875 2.424720 2.777397 35 H 6.286475 2.659501 4.490158 6.026296 6.333375 36 H 3.733586 5.618717 2.992036 3.325666 4.054990 37 H 2.445586 6.607328 8.067153 5.293572 6.157156 38 H 4.431846 8.171642 9.332470 7.231104 8.160587 39 H 6.776290 9.928049 11.027534 9.501133 10.452602 40 H 7.123386 8.917609 8.794560 9.049352 9.978390 41 H 4.920968 6.882120 6.526409 6.601892 7.519339 42 H 5.270799 6.508628 2.254050 3.352106 3.524792 43 H 4.700240 6.960382 3.827802 2.595103 2.697039 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171742 6.618378 6.148877 0.000000 10 N 15.652279 14.223026 13.669503 7.606333 0.000000 11 C 1.355072 1.320910 2.090693 7.804304 15.387837 12 C 1.323236 2.200143 1.340133 7.186711 14.582362 13 C 3.609591 2.432400 1.452922 4.917173 12.368396 14 C 4.477650 2.869687 2.437227 3.778256 11.369642 15 C 4.907971 3.725958 3.280057 3.579223 10.916850 16 C 5.521973 4.199291 4.190691 3.981223 11.029955 17 C 6.092673 5.139455 5.117166 4.770059 11.225983 18 C 6.353222 5.808132 5.486339 5.036107 11.071103 19 C 5.624428 5.333474 4.734101 4.995720 11.292118 20 C 4.742293 4.252125 3.527512 4.469711 11.361156 21 C 5.768749 4.327201 3.756145 2.409057 9.943221 22 C 7.076864 5.392204 5.045101 1.301680 8.865112 23 C 9.189088 7.256977 7.183286 2.307296 7.755048 24 C 9.291886 7.566176 7.256533 1.377054 6.853016 25 C 10.616899 8.979211 8.586196 2.459672 5.377234 26 C 11.798271 10.040812 9.746017 3.737731 4.819715 27 C 13.030274 11.342398 10.983236 4.877262 3.497737 28 C 13.199719 11.688949 11.193289 5.074682 2.582836 29 C 12.163914 10.800327 10.207588 4.229547 3.498259 30 C 10.838626 9.426986 8.867264 2.845929 4.820451 31 C 14.556667 13.094393 12.563636 6.476141 1.147951 32 H 2.151204 2.100231 3.131403 8.554146 16.134528 33 H 2.151207 3.228122 2.128581 7.333790 14.505332 34 H 5.846537 4.195005 4.457239 4.076132 11.128670 35 H 7.380830 6.887811 6.570478 5.490156 10.810711 36 H 6.016127 4.873256 4.029920 2.575616 9.722507 37 H 10.050927 8.035789 8.076393 3.350295 7.718442 38 H 11.845848 9.956959 9.790529 4.092220 5.621437 39 H 13.941778 12.180530 11.882547 5.839530 3.482478 40 H 12.476385 11.272918 10.585392 4.862087 3.483524 41 H 10.059869 8.801036 8.147199 2.479771 5.636792 42 H 3.934498 3.308138 2.069389 4.966141 12.157492 43 H 4.156215 2.791469 2.085149 5.149680 12.498532 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480947 2.536731 0.000000 14 C 4.054157 3.611915 1.517843 0.000000 15 C 4.643401 4.111743 2.696246 1.578189 0.000000 16 C 5.018641 5.023882 3.890458 2.589640 1.476064 17 C 5.721220 5.707012 4.983675 3.826489 2.448045 18 C 6.284777 5.839428 5.305624 4.376442 2.812221 19 C 5.786481 4.939412 4.521256 3.907086 2.443128 20 C 4.862896 3.893748 3.188297 2.690098 1.466988 21 C 5.469266 4.784342 2.599367 1.466886 1.586852 22 C 6.605587 6.170708 3.887935 2.619213 2.680112 23 C 8.504979 8.403842 6.089671 4.792446 4.887684 24 C 8.791108 8.374604 6.050621 4.834414 4.713877 25 C 10.188492 9.645270 7.335840 6.189460 5.939371 26 C 11.279426 10.864585 8.501271 7.333381 7.179516 27 C 12.568961 12.056942 9.711683 8.584624 8.345469 28 C 12.872006 12.164063 9.905633 8.851920 8.465004 29 C 11.937313 11.096186 8.932829 7.938723 7.450896 30 C 10.574251 9.793100 7.604215 6.569291 6.121870 31 C 14.266712 13.500013 11.267165 10.246627 9.818839 32 H 1.080246 3.137531 4.463043 4.870488 5.410017 33 H 3.151431 1.079547 2.875829 4.061136 4.422575 34 H 5.108319 5.453127 4.159751 2.758262 2.217400 35 H 7.335324 6.886037 6.353193 5.387871 3.813754 36 H 5.941165 4.879546 2.757164 2.175036 2.211892 37 H 9.279937 9.328427 7.031448 5.733237 5.865804 38 H 11.216631 10.979298 8.587281 7.387987 7.377919 39 H 13.423228 12.993598 10.617226 9.476267 9.294637 40 H 12.358241 11.374843 9.326523 8.418670 7.830478 41 H 9.895218 8.986422 6.908731 5.948302 5.393709 42 H 4.146831 2.666920 1.086032 2.177926 2.917023 43 H 3.903974 3.176442 1.092792 2.119449 3.567912 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412415 1.445832 0.000000 19 C 2.785179 2.390199 1.354049 0.000000 20 C 2.439417 2.727572 2.345779 1.339300 0.000000 21 C 2.639366 3.742490 4.076516 3.661146 2.644205 22 C 3.099038 4.148847 4.668503 4.602305 3.857224 23 C 4.749307 5.609969 6.343055 6.641809 6.123230 24 C 4.811774 5.548640 5.977112 6.152965 5.720057 25 C 6.044550 6.595875 6.832391 7.030611 6.760043 26 C 7.159305 7.710388 8.056351 8.351729 8.087719 27 C 8.346093 8.785350 8.996927 9.293595 9.132031 28 C 8.576426 8.897782 8.882519 9.098596 9.044555 29 C 7.680819 7.961663 7.797843 7.910326 7.886964 30 C 6.374315 6.760608 6.697074 6.786916 6.657382 31 C 9.931404 10.176076 10.075387 10.294946 10.315947 32 H 5.543322 6.167381 6.856913 6.517821 5.703102 33 H 5.509266 6.107588 5.994655 4.913457 3.917391 34 H 1.082045 2.112299 3.396608 3.867148 3.430168 35 H 3.310444 2.180529 1.088826 2.160925 3.326603 36 H 3.477933 4.396207 4.395537 3.717279 2.708203 37 H 5.579876 6.385807 7.205845 7.610104 7.134703 38 H 7.260370 7.900998 8.426550 8.776717 8.432982 39 H 9.230151 9.678941 9.961407 10.309265 10.139878 40 H 8.140060 8.317371 7.967045 8.002890 8.075918 41 H 5.784648 6.131635 5.913668 5.877656 5.767931 42 H 4.309723 5.251627 5.279886 4.283582 2.976692 43 H 4.675582 5.871652 6.293834 5.559951 4.225031 21 22 23 24 25 21 C 0.000000 22 C 1.477308 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612448 2.217099 1.367522 0.000000 25 C 4.864755 3.588826 2.539621 1.475934 0.000000 26 C 6.094359 4.721450 3.027916 2.508409 1.400690 27 C 7.280030 5.974074 4.409325 3.779571 2.421933 28 C 7.451456 6.309362 5.209235 4.270204 2.794399 29 C 6.492113 5.521640 4.950970 3.765444 2.422110 30 C 5.132421 4.136790 3.769015 2.486359 1.400123 31 C 8.829284 7.726975 6.620014 5.705073 4.229283 32 H 6.294392 7.318642 9.048204 9.453462 10.878813 33 H 5.001283 6.454651 8.791379 8.601392 9.777219 34 H 2.953170 3.063001 4.299108 4.664538 5.989713 35 H 4.927738 5.331601 6.760837 6.310630 6.977836 36 H 1.085129 2.130234 4.480420 3.913798 4.952581 37 H 4.931723 3.482765 1.080097 2.211510 2.943706 38 H 6.289525 4.841164 2.736452 2.738325 2.162897 39 H 8.220945 6.865448 5.070118 4.653115 3.404467 40 H 6.952730 6.157186 5.890428 4.632795 3.404773 41 H 4.483600 3.743988 4.036290 2.679315 2.147791 42 H 2.759152 4.154220 6.486012 6.218666 7.371894 43 H 3.084024 4.121057 6.096931 6.160391 7.451712 26 27 28 29 30 26 C 0.000000 27 C 1.385421 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788617 2.426195 1.399285 0.000000 30 C 2.413386 2.788298 2.407812 1.385971 0.000000 31 C 3.719574 2.453672 1.434884 2.453925 3.720036 32 H 11.912227 13.227399 13.598067 12.712990 11.340691 33 H 11.049998 12.174072 12.166708 11.030013 9.782170 34 H 6.959890 8.219663 8.624189 7.873457 6.548274 35 H 8.154566 8.974994 8.769481 7.695300 6.726955 36 H 6.256180 7.325902 7.326691 6.255972 4.968170 37 H 2.921665 4.252064 5.282817 5.304755 4.305431 38 H 1.084235 2.130896 3.384544 3.872695 3.402244 39 H 2.146554 1.083912 2.157728 3.408183 3.872196 40 H 3.872648 3.408345 2.157132 1.084037 2.147399 41 H 3.392900 3.871562 3.392105 2.144326 1.083297 42 H 8.614297 9.736225 9.781931 8.713618 7.445668 43 H 8.520896 9.748824 10.031249 9.147560 7.829746 31 32 33 34 35 31 C 0.000000 32 H 15.005240 0.000000 33 H 13.454892 4.167123 0.000000 34 H 10.010649 5.501568 6.078537 0.000000 35 H 9.872250 7.869115 6.988606 4.191428 0.000000 36 H 8.644382 6.864092 4.862219 3.962586 5.183369 37 H 6.622165 9.745019 9.769845 5.003932 7.563984 38 H 4.582536 11.781016 11.258093 6.901433 8.593378 39 H 2.675733 14.044737 13.147141 9.023252 9.926173 40 H 2.676287 13.174963 11.214899 8.456586 7.787537 41 H 4.595488 10.706118 8.909068 6.114108 5.974785 42 H 11.090217 5.195945 2.573518 4.785743 6.274909 43 H 11.395600 4.810306 3.531586 4.753146 7.328290 36 37 38 39 40 36 H 0.000000 37 H 5.552378 0.000000 38 H 6.594156 2.277080 0.000000 39 H 8.315448 4.704809 2.453459 0.000000 40 H 6.586476 6.322657 4.956697 4.303558 0.000000 41 H 4.189654 4.778028 4.296513 4.955463 2.475084 42 H 2.492017 7.491357 8.827292 10.691377 8.992185 43 H 3.229594 6.972720 8.524215 10.600486 9.604313 41 42 43 41 H 0.000000 42 H 6.652010 0.000000 43 H 7.229945 1.775683 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258192 0.0643702 0.0619960 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2654046019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2312516791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464432 A.U. after 11 cycles NFock= 11 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 0.000024098 -0.000001320 -0.000016780 2 9 -0.000003368 -0.000002752 -0.000002010 3 9 0.000000736 0.000001495 -0.000001579 4 8 0.000008115 -0.000002016 -0.000003814 5 1 -0.000001530 0.000003187 0.000000906 6 7 -0.000000683 0.000002057 -0.000001074 7 7 -0.000005874 0.000006786 -0.000001485 8 7 0.000007575 -0.000004615 -0.000000927 9 7 -0.000005196 -0.000006745 -0.000002118 10 7 -0.008289108 0.011920470 0.026489603 11 6 0.000000400 0.000002253 -0.000000391 12 6 0.000003920 -0.000001232 0.000000780 13 6 -0.000000180 -0.000000619 0.000007792 14 6 -0.000016230 0.000001499 -0.000018839 15 6 -0.000002236 0.000019229 0.000015090 16 6 0.000004309 -0.000002425 -0.000004999 17 6 0.000003483 0.000001184 -0.000001942 18 6 -0.000003566 -0.000002128 -0.000001984 19 6 -0.000002144 0.000003422 -0.000000979 20 6 -0.000002562 -0.000006554 0.000000289 21 6 0.000011563 -0.000014240 0.000001952 22 6 -0.000003857 -0.000014116 -0.000022963 23 6 -0.000002223 0.000018785 0.000003756 24 6 -0.000003456 -0.000023466 -0.000006732 25 6 -0.000019874 0.000030324 0.000066092 26 6 0.000057072 -0.000000564 -0.000111971 27 6 0.000037559 0.000321949 0.000047958 28 6 0.000205667 -0.000292411 -0.000654225 29 6 -0.000128657 -0.000200478 0.000233059 30 6 0.000004185 -0.000086557 -0.000086123 31 6 0.008110619 -0.011669190 -0.025922679 32 1 0.000000945 0.000001409 -0.000000189 33 1 -0.000000925 0.000002456 0.000000061 34 1 -0.000000649 0.000000402 0.000007074 35 1 -0.000001588 -0.000001594 0.000002559 36 1 0.000009421 -0.000006562 -0.000000266 37 1 0.000000715 0.000002900 -0.000000408 38 1 0.000006337 -0.000010692 -0.000014603 39 1 -0.000002936 -0.000005094 0.000009459 40 1 -0.000001591 0.000008714 0.000004878 41 1 0.000003353 -0.000006857 -0.000011083 42 1 -0.000007177 0.000006227 -0.000004069 43 1 0.000005538 0.000007480 0.000002926 ------------------------------------------------------------------- Cartesian Forces: Max 0.026489603 RMS 0.003722194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208108 RMS 0.001967030 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98234 -0.00000 0.00000 -0.00000 -0.00000 2.98234 R22 2.77201 0.00000 0.00000 0.00000 0.00000 2.77202 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78935 R24 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R25 2.99872 0.00000 0.00000 0.00001 0.00001 2.99872 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53091 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09511 0.00000 0.00000 0.00001 0.00001 2.09512 A7 2.27731 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92603 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00354 0.00000 0.00000 0.00001 0.00001 2.00354 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A25 2.11385 -0.00000 0.00000 -0.00001 -0.00001 2.11385 A26 2.02325 0.00000 0.00000 0.00000 0.00000 2.02325 A27 2.16541 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A30 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A31 2.09762 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02667 -0.00000 0.00000 -0.00001 -0.00001 2.02666 A46 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A47 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A48 1.94702 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19521 0.00001 0.00000 0.00002 0.00002 2.19523 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99700 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13243 -0.00000 0.00000 -0.00000 -0.00000 3.13243 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12368 -0.00000 0.00000 -0.00000 -0.00000 3.12368 D5 -0.84836 -0.00000 0.00000 -0.00000 -0.00000 -0.84837 D6 1.67872 -0.00000 0.00000 -0.00000 -0.00000 1.67872 D7 2.90063 0.00000 0.00000 0.00000 0.00000 2.90063 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11752 -0.00000 0.00000 -0.00000 -0.00000 3.11752 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D18 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D19 0.02073 0.00000 0.00000 0.00000 0.00000 0.02073 D20 -0.84280 0.00001 0.00000 0.00001 0.00001 -0.84279 D21 -2.99727 0.00001 0.00000 0.00001 0.00001 -2.99726 D22 1.21300 0.00001 0.00000 0.00001 0.00001 1.21301 D23 2.26992 0.00000 0.00000 0.00000 0.00000 2.26992 D24 0.11544 0.00000 0.00000 0.00001 0.00001 0.11545 D25 -1.95747 0.00000 0.00000 0.00001 0.00001 -1.95747 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30534 -0.00000 0.00000 -0.00000 -0.00000 -1.30535 D32 -2.61135 -0.00000 0.00000 -0.00000 -0.00000 -2.61136 D33 -2.99294 -0.00000 0.00000 -0.00000 -0.00000 -2.99294 D34 0.80638 -0.00000 0.00000 -0.00001 -0.00001 0.80638 D35 -0.49963 -0.00000 0.00000 -0.00000 -0.00000 -0.49963 D36 -0.89583 -0.00000 0.00000 -0.00000 -0.00000 -0.89584 D37 2.90349 -0.00000 0.00000 -0.00001 -0.00001 2.90348 D38 1.59748 -0.00000 0.00000 -0.00001 -0.00001 1.59747 D39 -0.03291 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58425 0.00000 0.00000 0.00001 0.00001 -2.58424 D41 2.44125 0.00000 0.00000 0.00001 0.00001 2.44125 D42 -0.11009 0.00001 0.00000 0.00001 0.00001 -0.11008 D43 0.08226 -0.00000 0.00000 -0.00000 -0.00000 0.08226 D44 2.67910 -0.00000 0.00000 -0.00000 -0.00000 2.67910 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87298 0.00000 0.00000 0.00001 0.00001 -2.87297 D48 0.28458 0.00000 0.00000 0.00001 0.00001 0.28459 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D51 2.31269 0.00000 0.00000 0.00000 0.00000 2.31270 D52 -0.81294 0.00000 0.00000 0.00000 0.00000 -0.81293 D53 0.01620 -0.00000 0.00000 -0.00000 -0.00000 0.01620 D54 3.06265 -0.00000 0.00000 -0.00000 -0.00000 3.06265 D55 -2.55526 0.00000 0.00000 0.00000 0.00000 -2.55525 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 -0.00000 0.00000 -0.00000 -0.00000 1.16961 D58 -2.06712 -0.00000 0.00000 -0.00000 -0.00000 -2.06713 D59 -0.23751 -0.00000 0.00000 -0.00001 -0.00001 -0.23752 D60 -2.57425 -0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28061 -0.00000 0.00000 -0.00000 -0.00000 2.28060 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20730 -0.00000 0.00000 -0.00000 -0.00000 -0.20730 D65 -0.02924 -0.00000 0.00000 -0.00000 -0.00000 -0.02924 D66 2.91817 -0.00000 0.00000 -0.00000 -0.00000 2.91816 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45763 0.00000 0.00000 0.00000 0.00000 0.45763 D69 0.48155 0.00000 0.00000 0.00000 0.00000 0.48155 D70 -2.49331 0.00000 0.00000 0.00000 0.00000 -2.49331 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71506 -0.00000 0.00000 -0.00000 -0.00000 2.71506 D73 2.79705 -0.00000 0.00000 -0.00000 -0.00000 2.79705 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05499 0.00001 0.00000 0.00002 0.00002 -0.05497 D76 3.07004 0.00001 0.00000 0.00001 0.00001 3.07005 D77 1.28232 0.00001 0.00000 0.00002 0.00002 1.28234 D78 -1.87583 0.00001 0.00000 0.00002 0.00002 -1.87581 D79 -2.67267 0.00001 0.00000 0.00002 0.00002 -2.67265 D80 0.45236 0.00001 0.00000 0.00001 0.00001 0.45238 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D83 -3.12276 0.00000 0.00000 0.00000 0.00000 -3.12276 D84 0.00907 0.00000 0.00000 0.00000 0.00000 0.00908 D85 -2.95936 0.00001 0.00000 0.00002 0.00002 -2.95934 D86 0.18286 0.00001 0.00000 0.00002 0.00002 0.18288 D87 0.19240 0.00001 0.00000 0.00002 0.00002 0.19242 D88 -2.94857 0.00001 0.00000 0.00002 0.00002 -2.94855 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02123 -0.00000 0.00000 -0.00000 -0.00000 0.02123 D91 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12523 -0.00000 0.00000 -0.00000 -0.00000 3.12523 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044161 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724084 5.242444 7.312878 2 9 0 -1.079848 8.009032 3.877191 3 9 0 3.941500 9.709801 4.071946 4 8 0 3.115637 5.632595 4.851131 5 1 0 3.284844 5.417793 3.912108 6 7 0 5.204363 7.490619 0.928901 7 7 0 4.351363 6.050366 2.435420 8 7 0 4.957378 7.086402 3.063400 9 7 0 2.066586 7.505035 8.474238 10 7 0 -0.537887 9.415680 15.390285 11 6 0 4.523460 6.341781 1.158602 12 6 0 5.454934 7.932320 2.150813 13 6 0 4.961154 7.155563 4.514673 14 6 0 3.563067 6.916725 5.055191 15 6 0 2.448735 8.029725 4.954348 16 6 0 1.092665 7.556226 4.614299 17 6 0 0.153249 8.430072 4.203753 18 6 0 0.393303 9.849033 4.342867 19 6 0 1.682418 10.262997 4.326548 20 6 0 2.690859 9.393650 4.471513 21 6 0 3.117795 7.538654 6.306871 22 6 0 2.336639 6.872413 7.369121 23 6 0 1.064576 5.466522 8.879122 24 6 0 1.344972 6.720794 9.346331 25 6 0 0.942801 7.282020 10.650867 26 6 0 0.401736 6.472058 11.657306 27 6 0 0.018258 7.014205 12.873325 28 6 0 0.178179 8.385926 13.101568 29 6 0 0.724076 9.204963 12.107279 30 6 0 1.101934 8.651591 10.893935 31 6 0 -0.215584 8.952276 14.360423 32 1 0 4.144930 5.702336 0.374538 33 1 0 5.979146 8.837966 2.416200 34 1 0 0.857402 6.504625 4.712316 35 1 0 -0.448141 10.486233 4.610248 36 1 0 3.762127 8.312356 6.711501 37 1 0 0.506515 4.674431 9.356369 38 1 0 0.285644 5.405331 11.501736 39 1 0 -0.398493 6.379741 13.647056 40 1 0 0.848588 10.266873 12.286161 41 1 0 1.524928 9.279861 10.119406 42 1 0 5.360696 8.121484 4.809341 43 1 0 5.604408 6.365479 4.909876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226853 0.000000 3 F 5.947928 5.305137 0.000000 4 O 2.854617 4.919157 4.232350 0.000000 5 H 3.745926 5.076049 4.344890 0.978026 0.000000 6 N 7.610638 6.960781 4.049484 4.816526 4.108611 7 N 5.598655 5.950893 4.029599 2.745398 1.928268 8 N 5.649109 6.161299 2.988544 2.949838 2.510364 9 N 2.566200 5.593470 5.268440 4.211110 5.162728 10 N 9.368933 11.611362 12.176051 11.778529 12.741465 11 C 6.849830 6.447287 4.491081 4.014933 3.157486 12 C 6.913870 6.759412 3.023355 4.248855 3.759560 13 C 4.687068 6.134207 2.785648 2.416313 2.488562 14 C 3.358903 4.912991 2.985172 1.375073 1.905478 15 C 3.722461 3.689389 2.414464 2.490310 2.933860 16 C 3.610347 2.338413 3.612186 2.801582 3.141913 17 C 4.721774 1.343297 4.000740 4.125617 4.354971 18 C 5.640267 2.402630 3.561248 5.044580 5.308715 19 C 5.841734 3.593383 2.339722 4.875441 5.120111 20 C 5.122551 4.060618 1.350447 3.803956 4.058718 21 C 2.868286 4.872865 3.222926 2.398384 3.203255 22 C 1.742179 5.015762 4.636562 2.912776 3.868586 23 C 1.714141 6.006848 7.027876 4.523179 5.440882 24 C 2.542474 6.119707 6.595094 4.952399 5.915379 25 C 3.989040 7.106500 7.626828 6.409271 7.373695 26 C 4.704743 8.067687 8.974998 7.375227 8.331379 27 C 6.080094 9.117344 10.006114 8.709662 9.670705 28 C 6.766108 9.317393 9.871641 9.180370 10.144326 29 C 6.299830 8.509921 8.670251 8.434043 9.384084 30 C 4.983304 7.376162 7.464748 7.048746 7.998029 31 C 8.197136 10.561005 11.122407 10.608673 11.572072 32 H 7.362918 6.699830 5.456371 4.593930 3.651727 33 H 7.416926 7.256103 2.766513 4.939937 4.603758 34 H 3.017807 2.591064 4.493872 2.424733 2.777411 35 H 6.286500 2.659502 4.490163 6.026304 6.333376 36 H 3.733582 5.618723 2.992035 3.325665 4.054984 37 H 2.445602 6.607383 8.067168 5.293654 6.157247 38 H 4.431949 8.171752 9.332498 7.231256 8.160749 39 H 6.776472 9.928197 11.027581 9.501349 10.452824 40 H 7.123547 8.917819 8.794871 9.049626 9.978662 41 H 4.921077 6.882232 6.526594 6.602093 7.519536 42 H 5.270818 6.508622 2.254023 3.352105 3.524788 43 H 4.700271 6.960387 3.827777 2.595102 2.697041 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171778 6.618428 6.148910 0.000000 10 N 15.678359 14.249865 13.695823 7.633188 0.000000 11 C 1.355072 1.320911 2.090694 7.804353 15.414503 12 C 1.323236 2.200141 1.340133 7.186736 14.608145 13 C 3.609594 2.432406 1.452924 4.917196 12.394617 14 C 4.477664 2.869702 2.437237 3.778286 11.396349 15 C 4.907989 3.725971 3.280066 3.579240 10.943014 16 C 5.522004 4.199314 4.190707 3.981240 11.056136 17 C 6.092699 5.139471 5.117178 4.770072 11.251115 18 C 6.353234 5.808138 5.486342 5.036113 11.095060 19 C 5.624427 5.333469 4.734096 4.995725 11.316094 20 C 4.742292 4.252117 3.527504 4.469719 11.386170 21 C 5.768763 4.327219 3.756154 2.409077 9.969737 22 C 7.076896 5.392243 5.045126 1.301700 8.892141 23 C 9.189169 7.257075 7.183352 2.307270 7.781965 24 C 9.291968 7.566278 7.256609 1.377065 6.880185 25 C 10.617017 8.979356 8.586311 2.459744 5.404353 26 C 11.798363 10.040944 9.746102 3.737739 4.845919 27 C 13.030423 11.342603 10.983385 4.877349 3.522991 28 C 13.199921 11.689184 11.193494 5.074863 2.609860 29 C 12.164214 10.800628 10.207884 4.229785 3.523504 30 C 10.838805 9.427176 8.867443 2.846064 4.846649 31 C 14.557405 13.095182 12.564384 6.476880 1.174410 32 H 2.151203 2.100232 3.131404 8.554202 16.161385 33 H 2.151207 3.228120 2.128580 7.333802 14.530394 34 H 5.846579 4.195041 4.457262 4.076151 11.155272 35 H 7.380841 6.887817 6.570481 5.490156 10.833436 36 H 6.016125 4.873261 4.029916 2.575630 9.748269 37 H 10.051016 8.035894 8.076462 3.350268 7.744570 38 H 11.845973 9.957120 9.790639 4.092220 5.646407 39 H 13.941934 12.180739 11.882697 5.839602 3.503598 40 H 12.476687 11.273219 10.585692 4.862307 3.504630 41 H 10.060070 8.801251 8.147404 2.479915 5.661786 42 H 3.934494 3.308139 2.069388 4.966149 12.182964 43 H 4.156217 2.791479 2.085150 5.149704 12.524795 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480952 2.536731 0.000000 14 C 4.054174 3.611926 1.517844 0.000000 15 C 4.643418 4.111756 2.696243 1.578187 0.000000 16 C 5.018673 5.023903 3.890458 2.589640 1.476062 17 C 5.721246 5.707029 4.983673 3.826490 2.448045 18 C 6.284788 5.839435 5.305616 4.376442 2.812222 19 C 5.786479 4.939408 4.521244 3.907083 2.443129 20 C 4.862892 3.893745 3.188282 2.690090 1.466986 21 C 5.469284 4.784350 2.599366 1.466889 1.586855 22 C 6.605627 6.170730 3.887947 2.619229 2.680124 23 C 8.505081 8.403901 6.089713 4.792494 4.887715 24 C 8.791209 8.374669 6.050680 4.834482 4.713927 25 C 10.188634 9.645369 7.335941 6.189573 5.939463 26 C 11.279556 10.864648 8.501334 7.333462 7.179566 27 C 12.569159 12.057058 9.711811 8.584777 8.345579 28 C 12.872235 12.164248 9.905827 8.852129 8.465193 29 C 11.937616 11.096480 8.933116 7.939008 7.451178 30 C 10.574440 9.793270 7.604385 6.569465 6.122032 31 C 14.267491 13.500728 11.267901 10.247390 9.819569 32 H 1.080246 3.137530 4.463049 4.870505 5.410035 33 H 3.151430 1.079547 2.875826 4.061142 4.422585 34 H 5.108364 5.453156 4.159755 2.758263 2.217397 35 H 7.335336 6.886043 6.353186 5.387870 3.813754 36 H 5.941169 4.879539 2.757153 2.175034 2.211892 37 H 9.280049 9.328491 7.031490 5.733283 5.865834 38 H 11.216794 10.979390 8.587361 7.388083 7.377988 39 H 13.423433 12.993718 10.617351 9.476415 9.294747 40 H 12.358544 11.375142 9.326816 8.418956 7.830759 41 H 9.895429 8.986617 6.908931 5.948503 5.393893 42 H 4.146830 2.666915 1.086032 2.177924 2.917013 43 H 3.903982 3.176439 1.092792 2.119449 3.567908 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412415 1.445831 0.000000 19 C 2.785178 2.390199 1.354050 0.000000 20 C 2.439414 2.727571 2.345781 1.339302 0.000000 21 C 2.639367 3.742494 4.076521 3.661152 2.644206 22 C 3.099051 4.148861 4.668516 4.602316 3.857232 23 C 4.749355 5.610011 6.343077 6.641825 6.123247 24 C 4.811833 5.548688 5.977141 6.152991 5.720090 25 C 6.044650 6.595960 6.832450 7.030666 6.760111 26 C 7.159382 7.710448 8.056367 8.351729 8.087732 27 C 8.346236 8.785464 8.996979 9.293625 9.132086 28 C 8.576620 8.897959 8.882669 9.098742 9.044717 29 C 7.681077 7.961911 7.798099 7.910603 7.887254 30 C 6.374460 6.760740 6.697203 6.787058 6.657540 31 C 9.932140 10.176771 10.076028 10.295584 10.316625 32 H 5.543357 6.167410 6.856926 6.517820 5.703098 33 H 5.509282 6.107602 5.994660 4.913452 3.917388 34 H 1.082045 2.112301 3.396608 3.867148 3.430163 35 H 3.310444 2.180528 1.088827 2.160926 3.326605 36 H 3.477933 4.396209 4.395541 3.717283 2.708202 37 H 5.579924 6.385851 7.205868 7.610120 7.134719 38 H 7.260471 7.901085 8.426595 8.776744 8.433018 39 H 9.230296 9.679062 9.961469 10.309303 10.139937 40 H 8.140310 8.317611 7.967296 8.003170 8.076212 41 H 5.784805 6.131769 5.913792 5.877802 5.768105 42 H 4.309715 5.251616 5.279870 4.283561 2.976671 43 H 4.675583 5.871652 6.293828 5.559940 4.225016 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612495 2.217150 1.367518 0.000000 25 C 4.864850 3.588930 2.539674 1.475984 0.000000 26 C 6.094404 4.721511 3.027997 2.508419 1.400611 27 C 7.280144 5.974216 4.409508 3.779675 2.421947 28 C 7.451653 6.309565 5.209383 4.270348 2.794493 29 C 6.492397 5.521892 4.951049 3.765560 2.422125 30 C 5.132591 4.136941 3.769023 2.486388 1.400047 31 C 8.830031 7.727740 6.620721 5.705783 4.229943 32 H 6.294413 7.318688 9.048323 9.453576 10.878969 33 H 5.001285 6.454663 8.791416 8.601437 9.777294 34 H 2.953167 3.063009 4.299169 4.664606 5.989826 35 H 4.927743 5.331611 6.760850 6.310647 6.977877 36 H 1.085129 2.130239 4.480417 3.913827 4.952655 37 H 4.931734 3.482763 1.080095 2.211495 2.943738 38 H 6.289577 4.841221 2.736528 2.738319 2.162822 39 H 8.221051 6.865576 5.070279 4.653194 3.404457 40 H 6.953014 6.157430 5.890496 4.632891 3.404763 41 H 4.483799 3.744162 4.036308 2.679339 2.147718 42 H 2.759146 4.154223 6.486030 6.218702 7.371968 43 H 3.084020 4.121066 6.096976 6.160453 7.451819 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788396 2.425783 1.399083 0.000000 30 C 2.413168 2.788077 2.407809 1.386074 0.000000 31 C 3.720135 2.454029 1.435450 2.454275 3.720592 32 H 11.912381 13.227627 13.598311 12.713295 11.340884 33 H 11.050025 12.174143 12.166867 11.030298 9.782327 34 H 6.959998 8.219848 8.624395 7.873696 6.548410 35 H 8.154564 8.975018 8.769611 7.695533 6.727062 36 H 6.256190 7.325969 7.326872 6.256271 4.968346 37 H 2.921772 4.252284 5.282945 5.304768 4.305396 38 H 1.084245 2.131016 3.384517 3.872481 3.402053 39 H 2.146624 1.083921 2.157518 3.407778 3.871984 40 H 3.872436 3.407940 2.156919 1.084046 2.147467 41 H 3.392707 3.871346 3.392071 2.144439 1.083302 42 H 8.614320 9.736300 9.782098 8.713902 7.445828 43 H 8.520972 9.748971 10.031450 9.147837 7.829913 31 32 33 34 35 31 C 0.000000 32 H 15.006038 0.000000 33 H 13.455564 4.167122 0.000000 34 H 10.011407 5.501620 6.078560 0.000000 35 H 9.872842 7.869130 6.988608 4.191427 0.000000 36 H 8.645096 6.864098 4.862206 3.962583 5.183374 37 H 6.622835 9.745150 9.769886 5.003995 7.563999 38 H 4.583027 11.781208 11.258149 6.901564 8.593406 39 H 2.675871 14.044974 13.147215 9.023439 9.926209 40 H 2.676414 13.175266 11.215192 8.456815 7.787764 41 H 4.595968 10.706332 8.909248 6.114258 5.974877 42 H 11.090910 5.195945 2.573510 4.785739 6.274892 43 H 11.396344 4.810315 3.531578 4.753152 7.328284 36 37 38 39 40 36 H 0.000000 37 H 5.552373 0.000000 38 H 6.594171 2.277191 0.000000 39 H 8.315508 4.705009 2.453551 0.000000 40 H 6.586781 6.322666 4.956493 4.303143 0.000000 41 H 4.189862 4.778010 4.296353 4.955256 2.475168 42 H 2.492001 7.491376 8.827333 10.691451 8.992478 43 H 3.229579 6.972765 8.524304 10.600629 9.604597 41 42 43 41 H 0.000000 42 H 6.652198 0.000000 43 H 7.230144 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257376 0.0643133 0.0619435 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3940875427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3599448540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3456 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452162 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003126 -0.000007045 0.000027901 2 9 0.000003724 -0.000000481 0.000000145 3 9 -0.000004146 -0.000000421 -0.000000718 4 8 0.000003572 -0.000000628 0.000004871 5 1 -0.000001295 0.000000586 -0.000002779 6 7 -0.000000112 0.000002443 0.000000997 7 7 -0.000007582 0.000005331 0.000000576 8 7 0.000005251 -0.000004415 0.000001171 9 7 -0.000005635 0.000012163 -0.000003217 10 7 0.009139401 -0.013148294 -0.029213084 11 6 -0.000000160 0.000001486 0.000000180 12 6 0.000004658 0.000000368 -0.000000409 13 6 0.000003564 -0.000001105 0.000007181 14 6 -0.000017502 0.000001158 -0.000026835 15 6 0.000001795 0.000009552 0.000025506 16 6 -0.000001828 -0.000004092 -0.000004203 17 6 -0.000001091 -0.000004773 -0.000004678 18 6 -0.000001586 0.000003634 -0.000001530 19 6 -0.000001923 -0.000007866 -0.000001505 20 6 0.000000942 0.000010120 -0.000001372 21 6 0.000009974 -0.000006806 0.000003207 22 6 -0.000008239 0.000025005 0.000021894 23 6 -0.000006207 -0.000018087 -0.000009720 24 6 0.000010879 0.000022076 0.000010153 25 6 0.000017363 -0.000033741 -0.000074977 26 6 -0.000042770 -0.000005656 0.000130912 27 6 -0.000044985 -0.000357255 -0.000054595 28 6 -0.000227162 0.000319303 0.000721665 29 6 0.000142682 0.000218528 -0.000255878 30 6 -0.000025360 0.000097478 0.000087494 31 6 -0.008945295 0.012863564 0.028588566 32 1 0.000000941 0.000001407 -0.000000026 33 1 -0.000000833 0.000002432 -0.000000127 34 1 -0.000001814 0.000000184 0.000004654 35 1 -0.000000800 -0.000002329 0.000003364 36 1 0.000008242 -0.000008198 0.000002540 37 1 -0.000000644 -0.000003793 -0.000001038 38 1 -0.000002595 0.000008841 0.000016232 39 1 0.000006113 0.000001767 -0.000009952 40 1 -0.000002036 -0.000011551 -0.000005321 41 1 -0.000003121 0.000005983 0.000013309 42 1 -0.000006677 0.000005446 -0.000003799 43 1 0.000005422 0.000007679 0.000003244 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213084 RMS 0.004104826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313414 RMS 0.002169234 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329778 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74562 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98234 0.00000 0.00000 0.00000 0.00000 2.98234 R22 2.77202 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R23 2.78935 0.00000 0.00000 0.00001 0.00001 2.78936 R24 2.77220 0.00000 0.00000 0.00001 0.00001 2.77221 R25 2.99872 -0.00001 0.00000 -0.00001 -0.00001 2.99871 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53091 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A7 2.27730 0.00000 0.00000 0.00000 0.00000 2.27731 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A18 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00354 -0.00000 0.00000 -0.00000 -0.00000 2.00354 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11373 0.00000 0.00000 0.00001 0.00001 2.11373 A25 2.11385 0.00000 0.00000 0.00000 0.00000 2.11385 A26 2.02325 -0.00000 0.00000 -0.00001 -0.00001 2.02325 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11426 0.00000 0.00000 0.00000 0.00000 2.11426 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02666 0.00000 0.00000 0.00001 0.00001 2.02666 A46 2.12878 -0.00001 0.00000 -0.00001 -0.00001 2.12877 A47 1.92573 0.00000 0.00000 0.00000 0.00000 1.92574 A48 1.94701 0.00000 0.00000 0.00001 0.00001 1.94702 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19523 -0.00001 0.00000 -0.00002 -0.00002 2.19521 A51 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99700 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07286 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13243 -0.00000 0.00000 -0.00000 -0.00000 3.13243 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12368 -0.00000 0.00000 -0.00000 -0.00000 3.12368 D5 -0.84837 -0.00000 0.00000 -0.00001 -0.00001 -0.84837 D6 1.67872 0.00000 0.00000 0.00000 0.00000 1.67872 D7 2.90063 -0.00000 0.00000 -0.00000 -0.00000 2.90063 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11752 -0.00000 0.00000 -0.00000 -0.00000 3.11751 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D18 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11922 D19 0.02073 0.00000 0.00000 0.00000 0.00000 0.02073 D20 -0.84279 0.00001 0.00000 0.00001 0.00001 -0.84278 D21 -2.99726 0.00001 0.00000 0.00001 0.00001 -2.99725 D22 1.21301 0.00001 0.00000 0.00001 0.00001 1.21302 D23 2.26992 0.00000 0.00000 0.00001 0.00001 2.26993 D24 0.11545 0.00000 0.00000 0.00001 0.00001 0.11546 D25 -1.95747 0.00000 0.00000 0.00000 0.00000 -1.95746 D26 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30535 -0.00000 0.00000 -0.00001 -0.00001 -1.30535 D32 -2.61136 -0.00000 0.00000 -0.00001 -0.00001 -2.61136 D33 -2.99294 -0.00000 0.00000 -0.00000 -0.00000 -2.99294 D34 0.80638 -0.00000 0.00000 -0.00001 -0.00001 0.80637 D35 -0.49963 -0.00000 0.00000 -0.00001 -0.00001 -0.49964 D36 -0.89584 -0.00000 0.00000 -0.00000 -0.00000 -0.89584 D37 2.90348 -0.00000 0.00000 -0.00001 -0.00001 2.90347 D38 1.59747 -0.00000 0.00000 -0.00000 -0.00000 1.59747 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03291 D40 -2.58424 -0.00000 0.00000 -0.00000 -0.00000 -2.58424 D41 2.44125 0.00000 0.00000 0.00000 0.00000 2.44125 D42 -0.11008 0.00000 0.00000 0.00001 0.00001 -0.11008 D43 0.08226 -0.00000 0.00000 -0.00000 -0.00000 0.08225 D44 2.67910 -0.00000 0.00000 -0.00000 -0.00000 2.67910 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87297 0.00000 0.00000 0.00000 0.00000 -2.87297 D48 0.28459 0.00000 0.00000 0.00000 0.00000 0.28459 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90588 0.00000 0.00000 0.00000 0.00000 2.90589 D51 2.31270 0.00000 0.00000 0.00000 0.00000 2.31270 D52 -0.81293 0.00000 0.00000 0.00001 0.00001 -0.81293 D53 0.01620 -0.00000 0.00000 -0.00000 -0.00000 0.01619 D54 3.06265 -0.00000 0.00000 -0.00000 -0.00000 3.06264 D55 -2.55525 0.00000 0.00000 0.00000 0.00000 -2.55525 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 0.00000 0.00000 0.00000 0.00000 1.16961 D58 -2.06713 -0.00000 0.00000 -0.00000 -0.00000 -2.06713 D59 -0.23752 0.00000 0.00000 0.00000 0.00000 -0.23751 D60 -2.57425 -0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28060 0.00000 0.00000 0.00001 0.00001 2.28061 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20730 -0.00000 0.00000 -0.00000 -0.00000 -0.20730 D65 -0.02924 -0.00000 0.00000 -0.00000 -0.00000 -0.02924 D66 2.91816 -0.00000 0.00000 -0.00000 -0.00000 2.91816 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85070 D68 0.45763 0.00000 0.00000 0.00000 0.00000 0.45764 D69 0.48155 0.00000 0.00000 0.00000 0.00000 0.48155 D70 -2.49331 0.00000 0.00000 0.00000 0.00000 -2.49330 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71506 -0.00000 0.00000 -0.00000 -0.00000 2.71506 D73 2.79705 -0.00000 0.00000 -0.00000 -0.00000 2.79704 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05497 0.00001 0.00000 0.00002 0.00002 -0.05496 D76 3.07005 0.00001 0.00000 0.00002 0.00002 3.07007 D77 1.28234 0.00001 0.00000 0.00001 0.00001 1.28235 D78 -1.87581 0.00001 0.00000 0.00001 0.00001 -1.87580 D79 -2.67265 0.00001 0.00000 0.00002 0.00002 -2.67264 D80 0.45238 0.00001 0.00000 0.00002 0.00002 0.45239 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D83 -3.12276 0.00000 0.00000 0.00000 0.00000 -3.12276 D84 0.00908 -0.00000 0.00000 -0.00000 -0.00000 0.00908 D85 -2.95934 0.00001 0.00000 0.00001 0.00001 -2.95933 D86 0.18288 0.00001 0.00000 0.00001 0.00001 0.18289 D87 0.19242 0.00001 0.00000 0.00001 0.00001 0.19244 D88 -2.94855 0.00001 0.00000 0.00001 0.00001 -2.94854 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12523 -0.00000 0.00000 -0.00000 -0.00000 3.12523 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044217 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723934 5.242758 7.313623 2 9 0 -1.080036 8.009152 3.877840 3 9 0 3.941320 9.709902 4.072402 4 8 0 3.115426 5.632750 4.851890 5 1 0 3.284615 5.417876 3.912878 6 7 0 5.204112 7.490441 0.929502 7 7 0 4.351107 6.050324 2.436149 8 7 0 4.957161 7.086394 3.064036 9 7 0 2.066426 7.505430 8.474840 10 7 0 -0.530640 9.405760 15.366887 11 6 0 4.523185 6.341637 1.159305 12 6 0 5.454719 7.932231 2.151374 13 6 0 4.960964 7.155665 4.515301 14 6 0 3.562880 6.916890 5.055851 15 6 0 2.448559 8.029896 4.954948 16 6 0 1.092480 7.556382 4.614950 17 6 0 0.153066 8.430205 4.204355 18 6 0 0.393132 9.849175 4.343367 19 6 0 1.682249 10.263127 4.327001 20 6 0 2.690686 9.393789 4.472012 21 6 0 3.117632 7.538912 6.307490 22 6 0 2.336480 6.872747 7.369782 23 6 0 1.064424 5.466904 8.879829 24 6 0 1.344821 6.721214 9.346946 25 6 0 0.942651 7.282496 10.651401 26 6 0 0.401575 6.472487 11.657906 27 6 0 0.018089 7.014589 12.873825 28 6 0 0.178037 8.386529 13.101940 29 6 0 0.723995 9.205673 12.107490 30 6 0 1.101806 8.652172 10.894307 31 6 0 -0.215583 8.952737 14.360258 32 1 0 4.144623 5.702139 0.375299 33 1 0 5.978957 8.837885 2.416680 34 1 0 0.857209 6.504790 4.713045 35 1 0 -0.448302 10.486399 4.610718 36 1 0 3.761977 8.312632 6.712064 37 1 0 0.506365 4.674836 9.357121 38 1 0 0.285517 5.405760 11.502376 39 1 0 -0.398648 6.380165 13.647583 40 1 0 0.848497 10.267592 12.286276 41 1 0 1.524793 9.280350 10.119707 42 1 0 5.360526 8.121601 4.809891 43 1 0 5.604212 6.365601 4.910556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226834 0.000000 3 F 5.947915 5.305132 0.000000 4 O 2.854553 4.919143 4.232360 0.000000 5 H 3.745859 5.076034 4.344905 0.978028 0.000000 6 N 7.610566 6.960767 4.049503 4.816508 4.108592 7 N 5.598567 5.950865 4.029611 2.745374 1.928244 8 N 5.649048 6.161291 2.988567 2.949829 2.510358 9 N 2.566206 5.593422 5.268433 4.211068 5.162689 10 N 9.341774 11.586654 12.151391 11.751364 12.714310 11 C 6.849743 6.447257 4.491093 4.014908 3.157460 12 C 6.913815 6.759410 3.023382 4.248846 3.759552 13 C 4.687023 6.134206 2.785671 2.416314 2.488568 14 C 3.358865 4.912985 2.985182 1.375074 1.905481 15 C 3.722442 3.689387 2.414465 2.490310 2.933862 16 C 3.610323 2.338409 3.612188 2.801573 3.141905 17 C 4.721758 1.343294 4.000739 4.125607 4.354961 18 C 5.640261 2.402629 3.561244 5.044573 5.308710 19 C 5.841726 3.593378 2.339718 4.875438 5.120110 20 C 5.122541 4.060616 1.350445 3.803962 4.058727 21 C 2.868278 4.872858 3.222930 2.398380 3.203255 22 C 1.742191 5.015741 4.636559 2.912753 3.868565 23 C 1.714116 6.006799 7.027867 4.523096 5.440794 24 C 2.542432 6.119627 6.595065 4.952305 5.915284 25 C 3.988946 7.106365 7.626764 6.409129 7.373553 26 C 4.704643 8.067586 8.974994 7.375093 8.331241 27 C 6.079896 9.117170 10.006073 8.709443 9.670483 28 C 6.765922 9.317144 9.871482 9.180134 10.144091 29 C 6.299661 8.509602 8.669951 8.433768 9.383807 30 C 4.983216 7.375955 7.464584 7.048572 7.997854 31 C 8.196385 10.560243 11.121741 10.607874 11.571273 32 H 7.362820 6.699789 5.456379 4.593902 3.651697 33 H 7.416887 7.256113 2.766549 4.939934 4.603754 34 H 3.017772 2.591060 4.493875 2.424722 2.777400 35 H 6.286500 2.659502 4.490158 6.026295 6.333370 36 H 3.733580 5.618721 2.992047 3.325665 4.054988 37 H 2.445587 6.607334 8.067160 5.293572 6.157155 38 H 4.431846 8.171654 9.332473 7.231104 8.160588 39 H 6.776290 9.928030 11.027537 9.501135 10.452603 40 H 7.123385 8.917488 8.794560 9.049354 9.978386 41 H 4.920967 6.882005 6.526409 6.601893 7.519335 42 H 5.270789 6.508626 2.254049 3.352106 3.524794 43 H 4.700219 6.960383 3.827801 2.595104 2.697049 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171745 6.618375 6.148881 0.000000 10 N 15.652281 14.223023 13.669512 7.606334 0.000000 11 C 1.355072 1.320910 2.090693 7.804302 15.387832 12 C 1.323236 2.200143 1.340133 7.186717 14.582373 13 C 3.609591 2.432401 1.452922 4.917178 12.368410 14 C 4.477651 2.869683 2.437228 3.778258 11.369645 15 C 4.907983 3.725955 3.280065 3.579208 10.916826 16 C 5.521992 4.199290 4.190702 3.981196 11.029908 17 C 6.092691 5.139449 5.117176 4.770031 11.225919 18 C 6.353238 5.808125 5.486347 5.036082 11.071042 19 C 5.624438 5.333464 4.734106 4.995703 11.292078 20 C 4.742301 4.252116 3.527517 4.469702 11.361135 21 C 5.768753 4.327197 3.756146 2.409058 9.943223 22 C 7.076868 5.392201 5.045103 1.301680 8.865112 23 C 9.189092 7.256974 7.183286 2.307296 7.755046 24 C 9.291889 7.566172 7.256536 1.377054 6.853016 25 C 10.616902 8.979208 8.586201 2.459672 5.377234 26 C 11.798273 10.040808 9.746017 3.737728 4.819715 27 C 13.030277 11.342395 10.983239 4.877261 3.497737 28 C 13.199721 11.688946 11.193296 5.074682 2.582836 29 C 12.163917 10.800324 10.207599 4.229550 3.498259 30 C 10.838629 9.426983 8.867275 2.845932 4.820451 31 C 14.556669 13.094389 12.563644 6.476142 1.147951 32 H 2.151204 2.100231 3.131403 8.554141 16.134516 33 H 2.151206 3.228122 2.128581 7.333801 14.505350 34 H 5.846561 4.195011 4.457253 4.076100 11.128616 35 H 7.380847 6.887804 6.570487 5.490125 10.810630 36 H 6.016127 4.873250 4.029917 2.575625 9.722522 37 H 10.050932 8.035787 8.076393 3.350295 7.718439 38 H 11.845849 9.956955 9.790524 4.092215 5.621437 39 H 13.941780 12.180527 11.882547 5.839528 3.482477 40 H 12.476388 11.272915 10.585407 4.862091 3.483524 41 H 10.059872 8.801033 8.147213 2.479777 5.636792 42 H 3.934495 3.308137 2.069388 4.966146 12.157510 43 H 4.156216 2.791480 2.085150 5.149685 12.498553 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480948 2.536730 0.000000 14 C 4.054155 3.611919 1.517843 0.000000 15 C 4.643404 4.111759 2.696247 1.578188 0.000000 16 C 5.018648 5.023903 3.890460 2.589637 1.476065 17 C 5.721223 5.707034 4.983676 3.826487 2.448046 18 C 6.284777 5.839449 5.305625 4.376441 2.812221 19 C 5.786476 4.939429 4.521256 3.907083 2.443127 20 C 4.862891 3.893763 3.188297 2.690097 1.466989 21 C 5.469265 4.784347 2.599364 1.466887 1.586851 22 C 6.605587 6.170713 3.887933 2.619214 2.680108 23 C 8.504979 8.403846 6.089667 4.792446 4.887683 24 C 8.791106 8.374609 6.050623 4.834415 4.713866 25 C 10.188489 9.645277 7.335847 6.189462 5.939355 26 C 11.279425 10.864588 8.501269 7.333381 7.179507 27 C 12.568958 12.056946 9.711685 8.584625 8.345456 28 C 12.872001 12.164072 9.905644 8.851923 8.464983 29 C 11.937307 11.096200 8.932848 7.938728 7.450867 30 C 10.574246 9.793112 7.604233 6.569296 6.121843 31 C 14.266707 13.500023 11.267178 10.246631 9.818816 32 H 1.080246 3.137531 4.463044 4.870484 5.410016 33 H 3.151431 1.079547 2.875827 4.061142 4.422596 34 H 5.108334 5.453150 4.159754 2.758260 2.217401 35 H 7.335325 6.886059 6.353193 5.387868 3.813753 36 H 5.941161 4.879547 2.757157 2.175036 2.211892 37 H 9.279939 9.328431 7.031443 5.733237 5.865806 38 H 11.216631 10.979296 8.587269 7.387983 7.377917 39 H 13.423227 12.993600 10.617223 9.476267 9.294628 40 H 12.358233 11.374859 9.326549 8.418677 7.830443 41 H 9.895211 8.986438 6.908757 5.948309 5.393673 42 H 4.146829 2.666918 1.086032 2.177925 2.917019 43 H 3.903982 3.176439 1.092792 2.119449 3.567911 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412415 1.445832 0.000000 19 C 2.785177 2.390198 1.354048 0.000000 20 C 2.439418 2.727572 2.345779 1.339299 0.000000 21 C 2.639364 3.742491 4.076518 3.661149 2.644208 22 C 3.099031 4.148843 4.668502 4.602305 3.857225 23 C 4.749305 5.609972 6.343061 6.641815 6.123235 24 C 4.811753 5.548619 5.977095 6.152955 5.720052 25 C 6.044518 6.595838 6.832357 7.030590 6.760032 26 C 7.159289 7.710372 8.056338 8.351721 8.087714 27 C 8.346069 8.785322 8.996902 9.293579 9.132022 28 C 8.576383 8.897727 8.882466 9.098561 9.044536 29 C 7.680761 7.961586 7.797767 7.910276 7.886938 30 C 6.374258 6.760535 6.697003 6.786870 6.657358 31 C 9.931358 10.176016 10.075329 10.294908 10.315927 32 H 5.543324 6.167378 6.856906 6.517810 5.703093 33 H 5.509292 6.107618 5.994687 4.913486 3.917416 34 H 1.082045 2.112299 3.396608 3.867146 3.430168 35 H 3.310442 2.180529 1.088826 2.160925 3.326603 36 H 3.477934 4.396211 4.395545 3.717288 2.708210 37 H 5.579877 6.385814 7.205855 7.610112 7.134709 38 H 7.260372 7.901007 8.426561 8.776723 8.432985 39 H 9.230137 9.678926 9.961395 10.309257 10.139873 40 H 8.139989 8.317274 7.966946 8.002826 8.075885 41 H 5.784575 6.131539 5.913571 5.877592 5.767897 42 H 4.309721 5.251624 5.279883 4.283578 2.976688 43 H 4.675582 5.871652 6.293834 5.559949 4.225030 21 22 23 24 25 21 C 0.000000 22 C 1.477308 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612448 2.217099 1.367521 0.000000 25 C 4.864756 3.588826 2.539620 1.475934 0.000000 26 C 6.094356 4.721448 3.027917 2.508409 1.400690 27 C 7.280029 5.974072 4.409325 3.779571 2.421933 28 C 7.451457 6.309362 5.209234 4.270203 2.794399 29 C 6.492117 5.521641 4.950968 3.765443 2.422110 30 C 5.132426 4.136792 3.769012 2.486359 1.400123 31 C 8.829286 7.726975 6.620012 5.705073 4.229283 32 H 6.294389 7.318641 9.048204 9.453458 10.878806 33 H 5.001291 6.454659 8.791384 8.601401 9.777230 34 H 2.953164 3.062987 4.299096 4.664509 5.989674 35 H 4.927739 5.331597 6.760842 6.310608 6.977793 36 H 1.085129 2.130236 4.480420 3.913804 4.952590 37 H 4.931723 3.482765 1.080097 2.211509 2.943704 38 H 6.289519 4.841160 2.736455 2.738324 2.162897 39 H 8.220942 6.865446 5.070120 4.653115 3.404467 40 H 6.952736 6.157189 5.890425 4.632795 3.404773 41 H 4.483608 3.743992 4.036287 2.679315 2.147791 42 H 2.759149 4.154219 6.486008 6.218669 7.371902 43 H 3.084017 4.121051 6.096922 6.160392 7.451721 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788617 2.426195 1.399285 0.000000 30 C 2.413386 2.788298 2.407812 1.385971 0.000000 31 C 3.719574 2.453672 1.434884 2.453925 3.720036 32 H 11.912224 13.227394 13.598057 12.712975 11.340677 33 H 11.050003 12.174080 12.166724 11.030036 9.782191 34 H 6.959867 8.219631 8.624139 7.873394 6.548212 35 H 8.154548 8.974961 8.769413 7.695202 6.726865 36 H 6.256180 7.325906 7.326704 6.255995 4.968194 37 H 2.921668 4.252065 5.282814 5.304750 4.305425 38 H 1.084235 2.130896 3.384545 3.872695 3.402244 39 H 2.146554 1.083912 2.157728 3.408183 3.872197 40 H 3.872648 3.408345 2.157132 1.084037 2.147399 41 H 3.392900 3.871562 3.392105 2.144326 1.083297 42 H 8.614295 9.736228 9.781945 8.713643 7.445691 43 H 8.520892 9.748825 10.031266 9.147589 7.829773 31 32 33 34 35 31 C 0.000000 32 H 15.005228 0.000000 33 H 13.454909 4.167123 0.000000 34 H 10.010597 5.501580 6.078563 0.000000 35 H 9.872174 7.869109 6.988638 4.191425 0.000000 36 H 8.644396 6.864087 4.862223 3.962582 5.183375 37 H 6.622161 9.745020 9.769850 5.003925 7.563994 38 H 4.582536 11.781018 11.258091 6.901428 8.593389 39 H 2.675733 14.044735 13.147145 9.023230 9.926156 40 H 2.676287 13.174945 11.214928 8.456511 7.787410 41 H 4.595488 10.706101 8.909095 6.114033 5.974665 42 H 11.090234 5.195943 2.573515 4.785742 6.274905 43 H 11.395620 4.810315 3.531577 4.753149 7.328288 36 37 38 39 40 36 H 0.000000 37 H 5.552378 0.000000 38 H 6.594146 2.277090 0.000000 39 H 8.315447 4.704812 2.453459 0.000000 40 H 6.586506 6.322651 4.956698 4.303558 0.000000 41 H 4.189690 4.778022 4.296513 4.955463 2.475084 42 H 2.492010 7.491353 8.827279 10.691374 8.992219 43 H 3.229581 6.972709 8.524195 10.600480 9.604353 41 42 43 41 H 0.000000 42 H 6.652044 0.000000 43 H 7.229984 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258200 0.0643704 0.0619960 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2658790677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2317261332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3335 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1989 746. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464432 A.U. after 11 cycles NFock= 11 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 0.000024036 -0.000001295 -0.000016806 2 9 -0.000003373 -0.000002755 -0.000001995 3 9 0.000000747 0.000001521 -0.000001538 4 8 0.000007915 -0.000001895 -0.000004031 5 1 -0.000001472 0.000003159 0.000000920 6 7 -0.000000686 0.000002058 -0.000001072 7 7 -0.000005700 0.000006682 -0.000001481 8 7 0.000007235 -0.000004382 -0.000000928 9 7 -0.000005126 -0.000006773 -0.000002086 10 7 -0.008289400 0.011920554 0.026489470 11 6 0.000000406 0.000002250 -0.000000392 12 6 0.000003899 -0.000001219 0.000000778 13 6 -0.000000230 -0.000000581 0.000007475 14 6 -0.000015753 0.000001261 -0.000017965 15 6 -0.000002346 0.000019040 0.000014623 16 6 0.000004263 -0.000002315 -0.000004841 17 6 0.000003407 0.000001212 -0.000001804 18 6 -0.000003520 -0.000002180 -0.000001875 19 6 -0.000002130 0.000003466 -0.000001011 20 6 -0.000002511 -0.000006624 0.000000259 21 6 0.000011514 -0.000014034 0.000001763 22 6 -0.000003777 -0.000014207 -0.000022949 23 6 -0.000002214 0.000018782 0.000003757 24 6 -0.000003515 -0.000023446 -0.000006756 25 6 -0.000019829 0.000030314 0.000066109 26 6 0.000056890 -0.000000531 -0.000112043 27 6 0.000037666 0.000321929 0.000047999 28 6 0.000205665 -0.000292411 -0.000654225 29 6 -0.000128730 -0.000200464 0.000233030 30 6 0.000004364 -0.000086592 -0.000086053 31 6 0.008110897 -0.011669274 -0.025922551 32 1 0.000000957 0.000001402 -0.000000189 33 1 -0.000000872 0.000002425 0.000000061 34 1 -0.000000603 0.000000378 0.000006926 35 1 -0.000001603 -0.000001572 0.000002459 36 1 0.000009232 -0.000006438 -0.000000202 37 1 0.000000738 0.000002890 -0.000000398 38 1 0.000006372 -0.000010698 -0.000014588 39 1 -0.000002963 -0.000005090 0.000009448 40 1 -0.000001580 0.000008711 0.000004883 41 1 0.000003303 -0.000006848 -0.000011103 42 1 -0.000007073 0.000006156 -0.000003979 43 1 0.000005500 0.000007433 0.000002901 ------------------------------------------------------------------- Cartesian Forces: Max 0.026489470 RMS 0.003722194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208105 RMS 0.001967030 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74562 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98234 -0.00000 0.00000 -0.00000 -0.00000 2.98234 R22 2.77201 0.00000 0.00000 0.00000 0.00000 2.77202 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78935 R24 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R25 2.99871 0.00000 0.00000 0.00001 0.00001 2.99872 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53091 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78921 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09512 0.00000 0.00000 0.00001 0.00001 2.09512 A7 2.27731 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A17 1.90535 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00354 0.00000 0.00000 0.00001 0.00001 2.00354 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A25 2.11385 -0.00000 0.00000 -0.00001 -0.00001 2.11384 A26 2.02325 0.00000 0.00000 0.00000 0.00000 2.02325 A27 2.16541 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A30 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02666 -0.00000 0.00000 -0.00001 -0.00001 2.02666 A46 2.12877 0.00000 0.00000 0.00000 0.00000 2.12878 A47 1.92574 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A48 1.94702 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19521 0.00001 0.00000 0.00002 0.00002 2.19523 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07286 0.00002 0.00000 0.00003 0.00003 2.07289 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13243 -0.00000 0.00000 -0.00000 -0.00000 3.13243 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12368 -0.00000 0.00000 -0.00000 -0.00000 3.12368 D5 -0.84837 -0.00000 0.00000 -0.00000 -0.00000 -0.84838 D6 1.67872 -0.00000 0.00000 -0.00000 -0.00000 1.67872 D7 2.90063 0.00000 0.00000 0.00000 0.00000 2.90063 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11751 -0.00000 0.00000 -0.00000 -0.00000 3.11751 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D18 -3.11922 0.00000 0.00000 0.00000 0.00000 -3.11921 D19 0.02073 0.00000 0.00000 0.00000 0.00000 0.02074 D20 -0.84278 0.00000 0.00000 0.00001 0.00001 -0.84277 D21 -2.99725 0.00001 0.00000 0.00001 0.00001 -2.99724 D22 1.21302 0.00001 0.00000 0.00001 0.00001 1.21303 D23 2.26993 0.00000 0.00000 0.00000 0.00000 2.26993 D24 0.11546 0.00000 0.00000 0.00001 0.00001 0.11546 D25 -1.95746 0.00000 0.00000 0.00001 0.00001 -1.95745 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30535 -0.00000 0.00000 -0.00000 -0.00000 -1.30536 D32 -2.61136 -0.00000 0.00000 -0.00000 -0.00000 -2.61136 D33 -2.99294 -0.00000 0.00000 -0.00000 -0.00000 -2.99294 D34 0.80637 -0.00000 0.00000 -0.00001 -0.00001 0.80636 D35 -0.49964 -0.00000 0.00000 -0.00000 -0.00000 -0.49964 D36 -0.89584 -0.00000 0.00000 -0.00000 -0.00000 -0.89584 D37 2.90347 -0.00000 0.00000 -0.00001 -0.00001 2.90347 D38 1.59747 -0.00000 0.00000 -0.00001 -0.00001 1.59746 D39 -0.03291 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58424 0.00000 0.00000 0.00001 0.00001 -2.58423 D41 2.44125 0.00000 0.00000 0.00001 0.00001 2.44126 D42 -0.11008 0.00001 0.00000 0.00001 0.00001 -0.11007 D43 0.08225 -0.00000 0.00000 -0.00000 -0.00000 0.08225 D44 2.67910 -0.00000 0.00000 -0.00000 -0.00000 2.67909 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87297 0.00000 0.00000 0.00001 0.00001 -2.87296 D48 0.28459 0.00000 0.00000 0.00001 0.00001 0.28460 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90589 0.00000 0.00000 0.00000 0.00000 2.90589 D51 2.31270 0.00000 0.00000 0.00000 0.00000 2.31270 D52 -0.81293 0.00000 0.00000 0.00000 0.00000 -0.81292 D53 0.01619 -0.00000 0.00000 -0.00000 -0.00000 0.01619 D54 3.06264 -0.00000 0.00000 -0.00000 -0.00000 3.06264 D55 -2.55525 0.00000 0.00000 0.00000 0.00000 -2.55525 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 -0.00000 0.00000 -0.00000 -0.00000 1.16961 D58 -2.06713 -0.00000 0.00000 -0.00000 -0.00000 -2.06713 D59 -0.23751 -0.00000 0.00000 -0.00001 -0.00001 -0.23752 D60 -2.57425 -0.00000 0.00000 -0.00000 -0.00000 -2.57425 D61 2.28061 -0.00000 0.00000 -0.00000 -0.00000 2.28061 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20730 -0.00000 0.00000 -0.00000 -0.00000 -0.20730 D65 -0.02924 -0.00000 0.00000 -0.00000 -0.00000 -0.02924 D66 2.91816 -0.00000 0.00000 -0.00000 -0.00000 2.91816 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45764 0.00000 0.00000 0.00000 0.00000 0.45764 D69 0.48155 0.00000 0.00000 0.00000 0.00000 0.48155 D70 -2.49330 0.00000 0.00000 0.00000 0.00000 -2.49330 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71506 -0.00000 0.00000 -0.00000 -0.00000 2.71506 D73 2.79704 -0.00000 0.00000 -0.00000 -0.00000 2.79704 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05496 0.00001 0.00000 0.00002 0.00002 -0.05494 D76 3.07007 0.00001 0.00000 0.00001 0.00001 3.07009 D77 1.28235 0.00001 0.00000 0.00002 0.00002 1.28237 D78 -1.87580 0.00001 0.00000 0.00002 0.00002 -1.87578 D79 -2.67264 0.00001 0.00000 0.00002 0.00002 -2.67262 D80 0.45239 0.00001 0.00000 0.00001 0.00001 0.45241 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13917 0.00000 0.00000 0.00000 0.00000 3.13918 D83 -3.12276 0.00000 0.00000 0.00000 0.00000 -3.12275 D84 0.00908 0.00000 0.00000 0.00000 0.00000 0.00908 D85 -2.95933 0.00001 0.00000 0.00002 0.00002 -2.95931 D86 0.18289 0.00001 0.00000 0.00002 0.00002 0.18291 D87 0.19244 0.00001 0.00000 0.00002 0.00002 0.19245 D88 -2.94854 0.00001 0.00000 0.00002 0.00002 -2.94852 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D99 3.12523 -0.00000 0.00000 -0.00000 -0.00000 3.12523 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D103 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044161 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724123 5.242426 7.312892 2 9 0 -1.079847 8.009069 3.877239 3 9 0 3.941517 9.709791 4.071943 4 8 0 3.115627 5.632591 4.851120 5 1 0 3.284819 5.417797 3.912093 6 7 0 5.204357 7.490616 0.928889 7 7 0 4.351331 6.050372 2.435403 8 7 0 4.957374 7.086390 3.063388 9 7 0 2.066595 7.505029 8.474236 10 7 0 -0.537939 9.415693 15.390256 11 6 0 4.523429 6.341792 1.158586 12 6 0 5.454944 7.932303 2.150803 13 6 0 4.961155 7.155546 4.514660 14 6 0 3.563069 6.916718 5.055184 15 6 0 2.448746 8.029728 4.954363 16 6 0 1.092669 7.556243 4.614326 17 6 0 0.153257 8.430097 4.203790 18 6 0 0.393324 9.849056 4.342906 19 6 0 1.682443 10.263007 4.326575 20 6 0 2.690878 9.393653 4.471527 21 6 0 3.117816 7.538641 6.306874 22 6 0 2.336660 6.872402 7.369126 23 6 0 1.064607 5.466507 8.879132 24 6 0 1.344986 6.720786 9.346333 25 6 0 0.942801 7.282018 10.650861 26 6 0 0.401775 6.472050 11.657317 27 6 0 0.018283 7.014201 12.873329 28 6 0 0.178151 8.385932 13.101549 29 6 0 0.724010 9.204975 12.107245 30 6 0 1.101883 8.651599 10.893907 31 6 0 -0.215626 8.952286 14.360398 32 1 0 4.144880 5.702360 0.374520 33 1 0 5.979176 8.837936 2.416194 34 1 0 0.857396 6.504644 4.712348 35 1 0 -0.448110 10.486262 4.610302 36 1 0 3.762163 8.312332 6.711503 37 1 0 0.506551 4.674415 9.356382 38 1 0 0.285726 5.405315 11.501765 39 1 0 -0.398437 6.379733 13.647073 40 1 0 0.848482 10.266893 12.286109 41 1 0 1.524848 9.279873 10.119365 42 1 0 5.360704 8.121464 4.809329 43 1 0 5.604405 6.365457 4.909860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226881 0.000000 3 F 5.947936 5.305135 0.000000 4 O 2.854616 4.919155 4.232347 0.000000 5 H 3.745927 5.076044 4.344884 0.978026 0.000000 6 N 7.610642 6.960803 4.049480 4.816528 4.108613 7 N 5.598652 5.950889 4.029585 2.745395 1.928266 8 N 5.649106 6.161309 2.988542 2.949839 2.510367 9 N 2.566200 5.593437 5.268443 4.211112 5.162728 10 N 9.368932 11.611280 12.176051 11.778530 12.741463 11 C 6.849832 6.447293 4.491067 4.014932 3.157486 12 C 6.913872 6.759435 3.023359 4.248857 3.759564 13 C 4.687057 6.134209 2.785647 2.416313 2.488566 14 C 3.358902 4.912988 2.985171 1.375073 1.905477 15 C 3.722471 3.689390 2.414464 2.490312 2.933859 16 C 3.610366 2.338413 3.612185 2.801582 3.141911 17 C 4.721799 1.343297 4.000739 4.125616 4.354965 18 C 5.640292 2.402631 3.561248 5.044580 5.308710 19 C 5.841752 3.593382 2.339722 4.875440 5.120104 20 C 5.122564 4.060618 1.350447 3.803956 4.058714 21 C 2.868285 4.872864 3.222932 2.398384 3.203256 22 C 1.742179 5.015756 4.636567 2.912777 3.868586 23 C 1.714142 6.006849 7.027883 4.523179 5.440882 24 C 2.542474 6.119680 6.595097 4.952400 5.915378 25 C 3.989039 7.106453 7.626830 6.409272 7.373694 26 C 4.704742 8.067667 8.975001 7.375228 8.331380 27 C 6.080094 9.117308 10.006117 8.709663 9.670705 28 C 6.766107 9.317322 9.871642 9.180372 10.144325 29 C 6.299829 8.509824 8.670252 8.434044 9.384081 30 C 4.983303 7.376071 7.464750 7.048748 7.998026 31 C 8.197135 10.560927 11.122408 10.608675 11.572070 32 H 7.362921 6.699829 5.456353 4.593928 3.651726 33 H 7.416929 7.256134 2.766531 4.939941 4.603762 34 H 3.017821 2.591064 4.493872 2.424734 2.777414 35 H 6.286526 2.659503 4.490163 6.026303 6.333372 36 H 3.733577 5.618726 2.992046 3.325664 4.054983 37 H 2.445602 6.607389 8.067174 5.293653 6.157246 38 H 4.431949 8.171764 9.332501 7.231256 8.160750 39 H 6.776472 9.928178 11.027584 9.501350 10.452825 40 H 7.123546 8.917698 8.794871 9.049628 9.978659 41 H 4.921075 6.882116 6.526594 6.602094 7.519532 42 H 5.270808 6.508620 2.254022 3.352105 3.524790 43 H 4.700250 6.960388 3.827777 2.595103 2.697050 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171782 6.618425 6.148914 0.000000 10 N 15.678361 14.249862 13.695831 7.633188 0.000000 11 C 1.355072 1.320911 2.090694 7.804351 15.414498 12 C 1.323236 2.200141 1.340133 7.186743 14.608155 13 C 3.609594 2.432407 1.452924 4.917200 12.394631 14 C 4.477666 2.869698 2.437238 3.778288 11.396352 15 C 4.908001 3.725968 3.280074 3.579225 10.942990 16 C 5.522022 4.199313 4.190718 3.981213 11.056089 17 C 6.092718 5.139466 5.117187 4.770044 11.251051 18 C 6.353250 5.808131 5.486350 5.036088 11.094999 19 C 5.624437 5.333459 4.734101 4.995709 11.316054 20 C 4.742300 4.252109 3.527509 4.469710 11.386149 21 C 5.768767 4.327215 3.756156 2.409078 9.969739 22 C 7.076900 5.392240 5.045127 1.301700 8.892141 23 C 9.189173 7.257072 7.183351 2.307270 7.781963 24 C 9.291971 7.566275 7.256611 1.377065 6.880185 25 C 10.617019 8.979353 8.586316 2.459744 5.404352 26 C 11.798365 10.040941 9.746102 3.737736 4.845919 27 C 13.030425 11.342600 10.983387 4.877347 3.522991 28 C 13.199923 11.689181 11.193501 5.074863 2.609860 29 C 12.164217 10.800625 10.207895 4.229787 3.523504 30 C 10.838807 9.427172 8.867453 2.846067 4.846649 31 C 14.557408 13.095179 12.564392 6.476881 1.174410 32 H 2.151203 2.100232 3.131404 8.554197 16.161372 33 H 2.151207 3.228120 2.128580 7.333813 14.530412 34 H 5.846603 4.195047 4.457276 4.076118 11.155218 35 H 7.380859 6.887810 6.570489 5.490125 10.833356 36 H 6.016125 4.873255 4.029914 2.575639 9.748284 37 H 10.051020 8.035891 8.076462 3.350268 7.744566 38 H 11.845974 9.957116 9.790634 4.092215 5.646407 39 H 13.941935 12.180736 11.882697 5.839599 3.503598 40 H 12.476690 11.273216 10.585707 4.862311 3.504630 41 H 10.060073 8.801247 8.147418 2.479921 5.661786 42 H 3.934491 3.308138 2.069387 4.966155 12.182982 43 H 4.156219 2.791489 2.085151 5.149709 12.524816 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480953 2.536730 0.000000 14 C 4.054172 3.611930 1.517844 0.000000 15 C 4.643421 4.111771 2.696244 1.578186 0.000000 16 C 5.018680 5.023924 3.890460 2.589638 1.476063 17 C 5.721249 5.707051 4.983674 3.826487 2.448046 18 C 6.284788 5.839456 5.305617 4.376440 2.812222 19 C 5.786474 4.939426 4.521244 3.907081 2.443128 20 C 4.862887 3.893759 3.188282 2.690089 1.466986 21 C 5.469283 4.784355 2.599363 1.466889 1.586854 22 C 6.605627 6.170735 3.887945 2.619230 2.680120 23 C 8.505081 8.403905 6.089709 4.792494 4.887714 24 C 8.791207 8.374674 6.050682 4.834484 4.713917 25 C 10.188631 9.645376 7.335947 6.189575 5.939447 26 C 11.279554 10.864651 8.501332 7.333462 7.179557 27 C 12.569156 12.057063 9.711813 8.584777 8.345566 28 C 12.872230 12.164257 9.905839 8.852132 8.465171 29 C 11.937610 11.096493 8.933135 7.939013 7.451150 30 C 10.574434 9.793283 7.604403 6.569470 6.122005 31 C 14.267486 13.500738 11.267914 10.247393 9.819546 32 H 1.080246 3.137530 4.463050 4.870502 5.410035 33 H 3.151430 1.079547 2.875825 4.061149 4.422605 34 H 5.108379 5.453179 4.159758 2.758261 2.217397 35 H 7.335337 6.886064 6.353186 5.387868 3.813753 36 H 5.941165 4.879540 2.757146 2.175033 2.211892 37 H 9.280050 9.328494 7.031485 5.733282 5.865835 38 H 11.216794 10.979388 8.587350 7.388079 7.377985 39 H 13.423432 12.993720 10.617348 9.476415 9.294737 40 H 12.358536 11.375158 9.326842 8.418963 7.830725 41 H 9.895422 8.986633 6.908957 5.948510 5.393857 42 H 4.146828 2.666912 1.086033 2.177924 2.917010 43 H 3.903989 3.176436 1.092792 2.119449 3.567907 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412415 1.445832 0.000000 19 C 2.785177 2.390198 1.354049 0.000000 20 C 2.439414 2.727571 2.345781 1.339302 0.000000 21 C 2.639365 3.742495 4.076524 3.661154 2.644209 22 C 3.099044 4.148857 4.668515 4.602317 3.857234 23 C 4.749353 5.610013 6.343083 6.641830 6.123252 24 C 4.811812 5.548667 5.977124 6.152981 5.720085 25 C 6.044619 6.595922 6.832416 7.030645 6.760099 26 C 7.159366 7.710432 8.056355 8.351721 8.087727 27 C 8.346212 8.785436 8.996954 9.293610 9.132077 28 C 8.576577 8.897903 8.882616 9.098707 9.044699 29 C 7.681019 7.961833 7.798023 7.910553 7.887227 30 C 6.374404 6.760667 6.697132 6.787012 6.657515 31 C 9.932094 10.176711 10.075970 10.295546 10.316605 32 H 5.543359 6.167407 6.856919 6.517809 5.703089 33 H 5.509308 6.107632 5.994691 4.913481 3.917412 34 H 1.082045 2.112301 3.396608 3.867146 3.430164 35 H 3.310442 2.180529 1.088827 2.160926 3.326605 36 H 3.477933 4.396214 4.395549 3.717291 2.708209 37 H 5.579925 6.385857 7.205878 7.610128 7.134725 38 H 7.260472 7.901094 8.426605 8.776750 8.433021 39 H 9.230281 9.679047 9.961457 10.309295 10.139932 40 H 8.140240 8.317514 7.967198 8.003105 8.076179 41 H 5.784733 6.131672 5.913696 5.877738 5.768071 42 H 4.309713 5.251613 5.279867 4.283558 2.976667 43 H 4.675583 5.871652 6.293828 5.559938 4.225014 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612496 2.217150 1.367518 0.000000 25 C 4.864851 3.588930 2.539673 1.475984 0.000000 26 C 6.094402 4.721509 3.027998 2.508419 1.400611 27 C 7.280143 5.974215 4.409508 3.779675 2.421947 28 C 7.451654 6.309565 5.209381 4.270347 2.794493 29 C 6.492402 5.521894 4.951046 3.765560 2.422125 30 C 5.132596 4.136943 3.769021 2.486388 1.400047 31 C 8.830033 7.727740 6.620720 5.705783 4.229943 32 H 6.294411 7.318686 9.048322 9.453572 10.878962 33 H 5.001294 6.454671 8.791422 8.601446 9.777306 34 H 2.953161 3.062995 4.299158 4.664577 5.989787 35 H 4.927744 5.331607 6.760855 6.310625 6.977834 36 H 1.085129 2.130240 4.480418 3.913833 4.952665 37 H 4.931734 3.482763 1.080095 2.211495 2.943736 38 H 6.289572 4.841217 2.736531 2.738318 2.162822 39 H 8.221048 6.865574 5.070280 4.653194 3.404457 40 H 6.953021 6.157432 5.890493 4.632891 3.404763 41 H 4.483807 3.744165 4.036305 2.679339 2.147718 42 H 2.759143 4.154222 6.486027 6.218705 7.371976 43 H 3.084012 4.121060 6.096966 6.160454 7.451827 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788396 2.425783 1.399083 0.000000 30 C 2.413168 2.788077 2.407809 1.386074 0.000000 31 C 3.720135 2.454029 1.435450 2.454275 3.720592 32 H 11.912378 13.227621 13.598300 12.713280 11.340870 33 H 11.050031 12.174151 12.166882 11.030320 9.782348 34 H 6.959975 8.219817 8.624345 7.873632 6.548348 35 H 8.154546 8.974985 8.769542 7.695435 6.726972 36 H 6.256190 7.325973 7.326885 6.256294 4.968370 37 H 2.921775 4.252285 5.282942 5.304763 4.305391 38 H 1.084245 2.131016 3.384518 3.872482 3.402053 39 H 2.146624 1.083921 2.157518 3.407778 3.871984 40 H 3.872436 3.407941 2.156919 1.084046 2.147467 41 H 3.392707 3.871347 3.392071 2.144439 1.083302 42 H 8.614319 9.736303 9.782112 8.713926 7.445851 43 H 8.520968 9.748973 10.031467 9.147867 7.829941 31 32 33 34 35 31 C 0.000000 32 H 15.006026 0.000000 33 H 13.455581 4.167122 0.000000 34 H 10.011354 5.501632 6.078586 0.000000 35 H 9.872766 7.869124 6.988640 4.191425 0.000000 36 H 8.645111 6.864093 4.862210 3.962579 5.183379 37 H 6.622831 9.745151 9.769890 5.003987 7.564008 38 H 4.583027 11.781209 11.258147 6.901559 8.593416 39 H 2.675870 14.044972 13.147219 9.023416 9.926192 40 H 2.676414 13.175248 11.215221 8.456741 7.787637 41 H 4.595968 10.706314 8.909276 6.114183 5.974757 42 H 11.090926 5.195943 2.573507 4.785739 6.274887 43 H 11.396364 4.810325 3.531569 4.753155 7.328282 36 37 38 39 40 36 H 0.000000 37 H 5.552372 0.000000 38 H 6.594162 2.277201 0.000000 39 H 8.315508 4.705012 2.453552 0.000000 40 H 6.586811 6.322660 4.956494 4.303143 0.000000 41 H 4.189897 4.778003 4.296353 4.955256 2.475169 42 H 2.491994 7.491372 8.827320 10.691448 8.992511 43 H 3.229566 6.972754 8.524285 10.600623 9.604637 41 42 43 41 H 0.000000 42 H 6.652232 0.000000 43 H 7.230183 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257384 0.0643135 0.0619434 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3945637558 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3604210555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1881 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452162 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003189 -0.000007019 0.000027874 2 9 0.000003719 -0.000000483 0.000000162 3 9 -0.000004135 -0.000000396 -0.000000678 4 8 0.000003379 -0.000000513 0.000004667 5 1 -0.000001238 0.000000558 -0.000002765 6 7 -0.000000114 0.000002444 0.000000999 7 7 -0.000007414 0.000005231 0.000000580 8 7 0.000004919 -0.000004186 0.000001170 9 7 -0.000005568 0.000012136 -0.000003186 10 7 0.009139702 -0.013148384 -0.029212955 11 6 -0.000000153 0.000001482 0.000000179 12 6 0.000004638 0.000000382 -0.000000411 13 6 0.000003520 -0.000001069 0.000006876 14 6 -0.000017044 0.000000935 -0.000025994 15 6 0.000001693 0.000009365 0.000025045 16 6 -0.000001872 -0.000003987 -0.000004049 17 6 -0.000001165 -0.000004746 -0.000004545 18 6 -0.000001541 0.000003583 -0.000001425 19 6 -0.000001910 -0.000007823 -0.000001534 20 6 0.000000988 0.000010053 -0.000001399 21 6 0.000009925 -0.000006607 0.000003030 22 6 -0.000008162 0.000024919 0.000021907 23 6 -0.000006196 -0.000018090 -0.000009717 24 6 0.000010823 0.000022094 0.000010129 25 6 0.000017407 -0.000033750 -0.000074959 26 6 -0.000042944 -0.000005624 0.000130842 27 6 -0.000044857 -0.000357279 -0.000054544 28 6 -0.000227178 0.000319307 0.000721658 29 6 0.000142593 0.000218544 -0.000255912 30 6 -0.000025193 0.000097446 0.000087559 31 6 -0.008945597 0.012863652 0.028588437 32 1 0.000000952 0.000001400 -0.000000026 33 1 -0.000000783 0.000002403 -0.000000127 34 1 -0.000001769 0.000000160 0.000004508 35 1 -0.000000816 -0.000002307 0.000003266 36 1 0.000008061 -0.000008078 0.000002599 37 1 -0.000000621 -0.000003803 -0.000001027 38 1 -0.000002562 0.000008836 0.000016246 39 1 0.000006086 0.000001771 -0.000009963 40 1 -0.000002024 -0.000011554 -0.000005316 41 1 -0.000003169 0.000005992 0.000013290 42 1 -0.000006575 0.000005376 -0.000003711 43 1 0.000005383 0.000007630 0.000003217 ------------------------------------------------------------------- Cartesian Forces: Max 0.029212955 RMS 0.004104826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313419 RMS 0.002169235 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329778 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98234 0.00000 0.00000 0.00000 0.00000 2.98234 R22 2.77202 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78935 0.00000 0.00000 0.00001 0.00001 2.78936 R24 2.77220 0.00000 0.00000 0.00001 0.00001 2.77221 R25 2.99872 -0.00001 0.00000 -0.00001 -0.00001 2.99871 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53091 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78921 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64426 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A7 2.27730 0.00000 0.00000 0.00000 0.00000 2.27731 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89052 0.00000 0.00000 0.00000 0.00000 1.89053 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00354 -0.00000 0.00000 -0.00000 -0.00000 2.00354 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11373 0.00000 0.00000 0.00001 0.00001 2.11374 A25 2.11384 0.00000 0.00000 0.00000 0.00000 2.11384 A26 2.02325 -0.00000 0.00000 -0.00001 -0.00001 2.02324 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11426 0.00000 0.00000 0.00000 0.00000 2.11426 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A43 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02666 0.00000 0.00000 0.00001 0.00001 2.02666 A46 2.12878 -0.00001 0.00000 -0.00001 -0.00001 2.12877 A47 1.92573 0.00000 0.00000 0.00000 0.00000 1.92574 A48 1.94701 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19523 -0.00001 0.00000 -0.00002 -0.00002 2.19521 A51 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07289 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13243 -0.00000 0.00000 -0.00000 -0.00000 3.13243 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12368 -0.00000 0.00000 -0.00000 -0.00000 3.12368 D5 -0.84838 -0.00000 0.00000 -0.00001 -0.00001 -0.84838 D6 1.67872 0.00000 0.00000 0.00000 0.00000 1.67872 D7 2.90063 -0.00000 0.00000 -0.00000 -0.00000 2.90063 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13290 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11751 -0.00000 0.00000 -0.00000 -0.00000 3.11751 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00551 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D18 -3.11921 0.00000 0.00000 0.00000 0.00000 -3.11921 D19 0.02074 0.00000 0.00000 0.00000 0.00000 0.02074 D20 -0.84277 0.00001 0.00000 0.00001 0.00001 -0.84276 D21 -2.99724 0.00001 0.00000 0.00001 0.00001 -2.99723 D22 1.21303 0.00001 0.00000 0.00001 0.00001 1.21304 D23 2.26993 0.00000 0.00000 0.00001 0.00001 2.26994 D24 0.11546 0.00000 0.00000 0.00001 0.00001 0.11547 D25 -1.95745 0.00000 0.00000 0.00000 0.00000 -1.95745 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13047 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30536 -0.00000 0.00000 -0.00001 -0.00001 -1.30536 D32 -2.61136 -0.00000 0.00000 -0.00001 -0.00001 -2.61137 D33 -2.99294 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 0.80636 -0.00000 0.00000 -0.00001 -0.00001 0.80636 D35 -0.49964 -0.00000 0.00000 -0.00001 -0.00001 -0.49965 D36 -0.89584 -0.00000 0.00000 -0.00000 -0.00000 -0.89584 D37 2.90347 -0.00000 0.00000 -0.00001 -0.00001 2.90346 D38 1.59746 -0.00000 0.00000 -0.00000 -0.00000 1.59746 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03291 D40 -2.58423 -0.00000 0.00000 -0.00000 -0.00000 -2.58423 D41 2.44126 0.00000 0.00000 0.00000 0.00000 2.44126 D42 -0.11007 0.00000 0.00000 0.00001 0.00001 -0.11006 D43 0.08225 -0.00000 0.00000 -0.00000 -0.00000 0.08225 D44 2.67909 -0.00000 0.00000 -0.00000 -0.00000 2.67909 D45 -2.39977 0.00000 0.00000 0.00000 0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87296 0.00000 0.00000 0.00000 0.00000 -2.87296 D48 0.28460 0.00000 0.00000 0.00000 0.00000 0.28460 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90589 0.00000 0.00000 0.00000 0.00000 2.90589 D51 2.31270 0.00000 0.00000 0.00000 0.00000 2.31271 D52 -0.81292 0.00000 0.00000 0.00001 0.00001 -0.81292 D53 0.01619 -0.00000 0.00000 -0.00000 -0.00000 0.01619 D54 3.06264 -0.00000 0.00000 -0.00000 -0.00000 3.06264 D55 -2.55525 0.00000 0.00000 0.00000 0.00000 -2.55525 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 0.00000 0.00000 0.00000 0.00000 1.16961 D58 -2.06713 -0.00000 0.00000 -0.00000 -0.00000 -2.06713 D59 -0.23752 0.00000 0.00000 0.00000 0.00000 -0.23752 D60 -2.57425 -0.00000 0.00000 -0.00000 -0.00000 -2.57426 D61 2.28061 0.00000 0.00000 0.00001 0.00001 2.28061 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20730 -0.00000 0.00000 -0.00000 -0.00000 -0.20730 D65 -0.02924 -0.00000 0.00000 -0.00000 -0.00000 -0.02924 D66 2.91816 -0.00000 0.00000 -0.00000 -0.00000 2.91815 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85070 D68 0.45764 0.00000 0.00000 0.00000 0.00000 0.45764 D69 0.48155 0.00000 0.00000 0.00000 0.00000 0.48155 D70 -2.49330 0.00000 0.00000 0.00000 0.00000 -2.49330 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71506 -0.00000 0.00000 -0.00000 -0.00000 2.71505 D73 2.79704 -0.00000 0.00000 -0.00000 -0.00000 2.79704 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05494 0.00001 0.00000 0.00002 0.00002 -0.05492 D76 3.07009 0.00001 0.00000 0.00002 0.00002 3.07010 D77 1.28237 0.00001 0.00000 0.00001 0.00001 1.28239 D78 -1.87578 0.00001 0.00000 0.00001 0.00001 -1.87577 D79 -2.67262 0.00001 0.00000 0.00002 0.00002 -2.67260 D80 0.45241 0.00001 0.00000 0.00002 0.00002 0.45242 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D83 -3.12275 0.00000 0.00000 0.00000 0.00000 -3.12275 D84 0.00908 -0.00000 0.00000 -0.00000 -0.00000 0.00908 D85 -2.95931 0.00001 0.00000 0.00001 0.00001 -2.95930 D86 0.18291 0.00001 0.00000 0.00001 0.00001 0.18292 D87 0.19245 0.00001 0.00000 0.00001 0.00001 0.19247 D88 -2.94852 0.00001 0.00000 0.00001 0.00001 -2.94851 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12523 0.00000 0.00000 0.00000 0.00000 3.12523 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00132 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044216 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723974 5.242739 7.313637 2 9 0 -1.080035 8.009190 3.877888 3 9 0 3.941337 9.709893 4.072399 4 8 0 3.115416 5.632747 4.851880 5 1 0 3.284590 5.417880 3.912864 6 7 0 5.204105 7.490437 0.929490 7 7 0 4.351075 6.050330 2.436132 8 7 0 4.957156 7.086382 3.064023 9 7 0 2.066435 7.505425 8.474838 10 7 0 -0.530692 9.405773 15.366857 11 6 0 4.523154 6.341647 1.159290 12 6 0 5.454728 7.932214 2.151364 13 6 0 4.960965 7.155648 4.515289 14 6 0 3.562881 6.916882 5.055844 15 6 0 2.448571 8.029900 4.954963 16 6 0 1.092483 7.556399 4.614977 17 6 0 0.153074 8.430231 4.204392 18 6 0 0.393153 9.849199 4.343406 19 6 0 1.682274 10.263137 4.327028 20 6 0 2.690705 9.393791 4.472026 21 6 0 3.117653 7.538899 6.307494 22 6 0 2.336501 6.872736 7.369786 23 6 0 1.064455 5.466889 8.879838 24 6 0 1.344835 6.721206 9.346947 25 6 0 0.942652 7.282493 10.651395 26 6 0 0.401614 6.472479 11.657917 27 6 0 0.018114 7.014585 12.873829 28 6 0 0.178009 8.386535 13.101921 29 6 0 0.723930 9.205685 12.107455 30 6 0 1.101754 8.652179 10.894279 31 6 0 -0.215624 8.952747 14.360234 32 1 0 4.144573 5.702164 0.375281 33 1 0 5.978987 8.837855 2.416673 34 1 0 0.857202 6.504809 4.713077 35 1 0 -0.448272 10.486429 4.610771 36 1 0 3.762013 8.312608 6.712066 37 1 0 0.506400 4.674820 9.357134 38 1 0 0.285599 5.405745 11.502404 39 1 0 -0.398592 6.380157 13.647601 40 1 0 0.848391 10.267611 12.286224 41 1 0 1.524713 9.280362 10.119667 42 1 0 5.360534 8.121581 4.809879 43 1 0 5.604209 6.365579 4.910540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226862 0.000000 3 F 5.947923 5.305130 0.000000 4 O 2.854552 4.919141 4.232358 0.000000 5 H 3.745859 5.076028 4.344898 0.978028 0.000000 6 N 7.610571 6.960788 4.049498 4.816511 4.108595 7 N 5.598564 5.950861 4.029597 2.745371 1.928243 8 N 5.649045 6.161301 2.988564 2.949829 2.510360 9 N 2.566206 5.593389 5.268435 4.211070 5.162689 10 N 9.341773 11.586572 12.151392 11.751365 12.714309 11 C 6.849745 6.447263 4.491079 4.014908 3.157460 12 C 6.913817 6.759433 3.023387 4.248848 3.759555 13 C 4.687013 6.134207 2.785670 2.416314 2.488572 14 C 3.358863 4.912982 2.985181 1.375074 1.905481 15 C 3.722452 3.689388 2.414466 2.490311 2.933862 16 C 3.610342 2.338409 3.612187 2.801574 3.141904 17 C 4.721783 1.343294 4.000737 4.125606 4.354956 18 C 5.640286 2.402629 3.561244 5.044574 5.308706 19 C 5.841744 3.593377 2.339718 4.875436 5.120104 20 C 5.122554 4.060617 1.350445 3.803962 4.058723 21 C 2.868278 4.872858 3.222936 2.398381 3.203255 22 C 1.742191 5.015735 4.636564 2.912754 3.868565 23 C 1.714116 6.006799 7.027873 4.523096 5.440794 24 C 2.542432 6.119600 6.595069 4.952306 5.915283 25 C 3.988946 7.106318 7.626767 6.409130 7.373552 26 C 4.704643 8.067566 8.974997 7.375094 8.331241 27 C 6.079895 9.117134 10.006075 8.709445 9.670482 28 C 6.765921 9.317073 9.871484 9.180136 10.144089 29 C 6.299660 8.509505 8.669952 8.433770 9.383804 30 C 4.983215 7.375865 7.464586 7.048574 7.997851 31 C 8.196384 10.560165 11.121742 10.607876 11.571272 32 H 7.362823 6.699788 5.456361 4.593900 3.651695 33 H 7.416889 7.256144 2.766567 4.939938 4.603758 34 H 3.017785 2.591060 4.493875 2.424724 2.777403 35 H 6.286526 2.659503 4.490158 6.026295 6.333365 36 H 3.733575 5.618724 2.992057 3.325664 4.054987 37 H 2.445587 6.607340 8.067166 5.293572 6.157155 38 H 4.431846 8.171666 9.332475 7.231104 8.160589 39 H 6.776290 9.928011 11.027539 9.501136 10.452603 40 H 7.123384 8.917366 8.794560 9.049356 9.978383 41 H 4.920965 6.881889 6.526409 6.601894 7.519331 42 H 5.270779 6.508623 2.254048 3.352106 3.524796 43 H 4.700199 6.960384 3.827800 2.595106 2.697058 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171748 6.618372 6.148885 0.000000 10 N 15.652283 14.223020 13.669520 7.606334 0.000000 11 C 1.355072 1.320910 2.090693 7.804300 15.387827 12 C 1.323236 2.200143 1.340133 7.186724 14.582383 13 C 3.609591 2.432403 1.452922 4.917182 12.368424 14 C 4.477653 2.869678 2.437229 3.778261 11.369649 15 C 4.907995 3.725953 3.280073 3.579193 10.916803 16 C 5.522010 4.199289 4.190713 3.981169 11.029860 17 C 6.092710 5.139444 5.117185 4.770003 11.225856 18 C 6.353253 5.808118 5.486356 5.036058 11.070980 19 C 5.624448 5.333454 4.734111 4.995687 11.292038 20 C 4.742309 4.252108 3.527522 4.469692 11.361114 21 C 5.768756 4.327193 3.756147 2.409059 9.943225 22 C 7.076872 5.392198 5.045104 1.301680 8.865112 23 C 9.189096 7.256971 7.183285 2.307296 7.755045 24 C 9.291892 7.566169 7.256538 1.377054 6.853015 25 C 10.616904 8.979205 8.586205 2.459672 5.377234 26 C 11.798275 10.040805 9.746017 3.737726 4.819715 27 C 13.030279 11.342392 10.983241 4.877260 3.497736 28 C 13.199724 11.688943 11.193303 5.074683 2.582836 29 C 12.163920 10.800321 10.207611 4.229552 3.498259 30 C 10.838632 9.426980 8.867285 2.845935 4.820451 31 C 14.556671 13.094386 12.563652 6.476142 1.147951 32 H 2.151204 2.100231 3.131403 8.554135 16.134503 33 H 2.151206 3.228122 2.128581 7.333812 14.505369 34 H 5.846585 4.195018 4.457267 4.076067 11.128562 35 H 7.380864 6.887797 6.570495 5.490095 10.810550 36 H 6.016127 4.873244 4.029915 2.575635 9.722537 37 H 10.050936 8.035784 8.076392 3.350295 7.718436 38 H 11.845849 9.956951 9.790519 4.092211 5.621437 39 H 13.941782 12.180524 11.882547 5.839526 3.482477 40 H 12.476391 11.272912 10.585422 4.862095 3.483524 41 H 10.059875 8.801030 8.147227 2.479783 5.636793 42 H 3.934492 3.308136 2.069387 4.966152 12.157528 43 H 4.156217 2.791490 2.085151 5.149691 12.498575 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480949 2.536729 0.000000 14 C 4.054153 3.611923 1.517843 0.000000 15 C 4.643407 4.111774 2.696248 1.578187 0.000000 16 C 5.018655 5.023923 3.890462 2.589636 1.476065 17 C 5.721226 5.707056 4.983677 3.826485 2.448046 18 C 6.284776 5.839470 5.305626 4.376440 2.812222 19 C 5.786471 4.939446 4.521255 3.907081 2.443126 20 C 4.862887 3.893777 3.188297 2.690096 1.466989 21 C 5.469264 4.784352 2.599361 1.466888 1.586849 22 C 6.605587 6.170719 3.887932 2.619215 2.680104 23 C 8.504979 8.403850 6.089663 4.792446 4.887683 24 C 8.791104 8.374615 6.050625 4.834416 4.713856 25 C 10.188486 9.645284 7.335853 6.189464 5.939339 26 C 11.279423 10.864591 8.501267 7.333380 7.179498 27 C 12.568956 12.056951 9.711687 8.584626 8.345443 28 C 12.871997 12.164081 9.905656 8.851926 8.464961 29 C 11.937301 11.096213 8.932867 7.938733 7.450839 30 C 10.574240 9.793125 7.604251 6.569301 6.121815 31 C 14.266702 13.500033 11.267191 10.246634 9.818793 32 H 1.080246 3.137530 4.463045 4.870480 5.410015 33 H 3.151431 1.079547 2.875826 4.061149 4.422617 34 H 5.108348 5.453173 4.159757 2.758259 2.217401 35 H 7.335326 6.886080 6.353193 5.387866 3.813752 36 H 5.941157 4.879548 2.757150 2.175035 2.211892 37 H 9.279939 9.328434 7.031438 5.733237 5.865807 38 H 11.216630 10.979294 8.587258 7.387980 7.377914 39 H 13.423226 12.993602 10.617221 9.476266 9.294619 40 H 12.358226 11.374876 9.326576 8.418684 7.830409 41 H 9.895203 8.986455 6.908783 5.948316 5.393638 42 H 4.146827 2.666915 1.086032 2.177925 2.917016 43 H 3.903989 3.176435 1.092792 2.119449 3.567910 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412415 1.445833 0.000000 19 C 2.785175 2.390197 1.354048 0.000000 20 C 2.439418 2.727572 2.345780 1.339299 0.000000 21 C 2.639362 3.742491 4.076521 3.661152 2.644211 22 C 3.099024 4.148839 4.668501 4.602305 3.857227 23 C 4.749303 5.609974 6.343067 6.641821 6.123240 24 C 4.811733 5.548597 5.977078 6.152945 5.720047 25 C 6.044487 6.595800 6.832324 7.030569 6.760021 26 C 7.159273 7.710357 8.056325 8.351713 8.087709 27 C 8.346045 8.785295 8.996877 9.293564 9.132013 28 C 8.576340 8.897671 8.882413 9.098527 9.044518 29 C 7.680703 7.961508 7.797691 7.910226 7.886912 30 C 6.374202 6.760461 6.696932 6.786823 6.657333 31 C 9.931312 10.175956 10.075270 10.294870 10.315906 32 H 5.543326 6.167375 6.856899 6.517799 5.703084 33 H 5.509318 6.107648 5.994718 4.913515 3.917440 34 H 1.082045 2.112299 3.396607 3.867145 3.430169 35 H 3.310441 2.180530 1.088826 2.160924 3.326602 36 H 3.477934 4.396215 4.395552 3.717296 2.708217 37 H 5.579878 6.385820 7.205865 7.610121 7.134715 38 H 7.260374 7.901016 8.426571 8.776730 8.432987 39 H 9.230122 9.678912 9.961383 10.309249 10.139868 40 H 8.139919 8.317177 7.966848 8.002761 8.075851 41 H 5.784503 6.131443 5.913475 5.877528 5.767864 42 H 4.309719 5.251621 5.279880 4.283574 2.976684 43 H 4.675583 5.871653 6.293834 5.559948 4.225028 21 22 23 24 25 21 C 0.000000 22 C 1.477308 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612449 2.217099 1.367521 0.000000 25 C 4.864757 3.588826 2.539620 1.475933 0.000000 26 C 6.094354 4.721446 3.027918 2.508408 1.400690 27 C 7.280028 5.974071 4.409326 3.779571 2.421932 28 C 7.451459 6.309361 5.209232 4.270203 2.794399 29 C 6.492122 5.521643 4.950966 3.765443 2.422110 30 C 5.132430 4.136794 3.769010 2.486359 1.400123 31 C 8.829288 7.726975 6.620011 5.705072 4.229283 32 H 6.294387 7.318639 9.048203 9.453453 10.878799 33 H 5.001300 6.454667 8.791390 8.601410 9.777242 34 H 2.953158 3.062972 4.299085 4.664479 5.989634 35 H 4.927740 5.331594 6.760847 6.310586 6.977751 36 H 1.085129 2.130238 4.480421 3.913810 4.952600 37 H 4.931724 3.482765 1.080097 2.211509 2.943703 38 H 6.289513 4.841156 2.736459 2.738323 2.162896 39 H 8.220939 6.865444 5.070121 4.653115 3.404467 40 H 6.952743 6.157191 5.890422 4.632795 3.404773 41 H 4.483616 3.743995 4.036283 2.679315 2.147791 42 H 2.759145 4.154217 6.486005 6.218672 7.371911 43 H 3.084010 4.121046 6.096912 6.160393 7.451729 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788617 2.426195 1.399285 0.000000 30 C 2.413386 2.788299 2.407812 1.385971 0.000000 31 C 3.719574 2.453672 1.434884 2.453925 3.720036 32 H 11.912221 13.227389 13.598046 12.712961 11.340664 33 H 11.050008 12.174088 12.166740 11.030058 9.782212 34 H 6.959843 8.219599 8.624089 7.873330 6.548149 35 H 8.154530 8.974928 8.769345 7.695104 6.726776 36 H 6.256180 7.325910 7.326718 6.256018 4.968218 37 H 2.921670 4.252066 5.282811 5.304745 4.305420 38 H 1.084235 2.130897 3.384545 3.872695 3.402244 39 H 2.146554 1.083912 2.157728 3.408183 3.872197 40 H 3.872649 3.408345 2.157132 1.084037 2.147399 41 H 3.392900 3.871562 3.392105 2.144326 1.083297 42 H 8.614294 9.736230 9.781959 8.713668 7.445715 43 H 8.520887 9.748827 10.031283 9.147618 7.829800 31 32 33 34 35 31 C 0.000000 32 H 15.005216 0.000000 33 H 13.454926 4.167123 0.000000 34 H 10.010544 5.501592 6.078589 0.000000 35 H 9.872098 7.869104 6.988670 4.191423 0.000000 36 H 8.644411 6.864082 4.862228 3.962578 5.183380 37 H 6.622158 9.745021 9.769855 5.003917 7.564004 38 H 4.582537 11.781019 11.258088 6.901423 8.593399 39 H 2.675732 14.044732 13.147149 9.023208 9.926138 40 H 2.676287 13.174926 11.214956 8.456436 7.787284 41 H 4.595488 10.706083 8.909123 6.113958 5.974545 42 H 11.090250 5.195941 2.573512 4.785742 6.274900 43 H 11.395640 4.810325 3.531569 4.753151 7.328286 36 37 38 39 40 36 H 0.000000 37 H 5.552378 0.000000 38 H 6.594137 2.277100 0.000000 39 H 8.315446 4.704815 2.453460 0.000000 40 H 6.586536 6.322644 4.956698 4.303558 0.000000 41 H 4.189725 4.778015 4.296513 4.955463 2.475085 42 H 2.492003 7.491349 8.827266 10.691372 8.992253 43 H 3.229567 6.972698 8.524175 10.600475 9.604393 41 42 43 41 H 0.000000 42 H 6.652078 0.000000 43 H 7.230024 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258208 0.0643706 0.0619960 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2663572427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2322042968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2862 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464433 A.U. after 11 cycles NFock= 11 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 0.000023973 -0.000001270 -0.000016832 2 9 -0.000003379 -0.000002757 -0.000001977 3 9 0.000000757 0.000001545 -0.000001497 4 8 0.000007728 -0.000001785 -0.000004225 5 1 -0.000001415 0.000003131 0.000000934 6 7 -0.000000687 0.000002057 -0.000001070 7 7 -0.000005536 0.000006584 -0.000001476 8 7 0.000006911 -0.000004156 -0.000000929 9 7 -0.000005058 -0.000006799 -0.000002054 10 7 -0.008289693 0.011920639 0.026489336 11 6 0.000000415 0.000002244 -0.000000393 12 6 0.000003879 -0.000001206 0.000000775 13 6 -0.000000269 -0.000000548 0.000007181 14 6 -0.000015312 0.000001050 -0.000017154 15 6 -0.000002441 0.000018854 0.000014169 16 6 0.000004220 -0.000002214 -0.000004691 17 6 0.000003335 0.000001239 -0.000001675 18 6 -0.000003477 -0.000002230 -0.000001773 19 6 -0.000002117 0.000003509 -0.000001038 20 6 -0.000002469 -0.000006688 0.000000235 21 6 0.000011465 -0.000013842 0.000001597 22 6 -0.000003701 -0.000014289 -0.000022936 23 6 -0.000002204 0.000018780 0.000003759 24 6 -0.000003568 -0.000023428 -0.000006778 25 6 -0.000019787 0.000030306 0.000066125 26 6 0.000056719 -0.000000500 -0.000112110 27 6 0.000037763 0.000321911 0.000048036 28 6 0.000205665 -0.000292411 -0.000654224 29 6 -0.000128796 -0.000200451 0.000233004 30 6 0.000004531 -0.000086623 -0.000085987 31 6 0.008111176 -0.011669356 -0.025922423 32 1 0.000000967 0.000001396 -0.000000188 33 1 -0.000000825 0.000002397 0.000000061 34 1 -0.000000560 0.000000354 0.000006783 35 1 -0.000001619 -0.000001551 0.000002362 36 1 0.000009057 -0.000006322 -0.000000148 37 1 0.000000760 0.000002880 -0.000000389 38 1 0.000006405 -0.000010704 -0.000014575 39 1 -0.000002988 -0.000005086 0.000009438 40 1 -0.000001569 0.000008709 0.000004887 41 1 0.000003256 -0.000006839 -0.000011121 42 1 -0.000006973 0.000006087 -0.000003893 43 1 0.000005460 0.000007383 0.000002872 ------------------------------------------------------------------- Cartesian Forces: Max 0.026489336 RMS 0.003722193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208101 RMS 0.001967029 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98234 -0.00000 0.00000 -0.00000 -0.00000 2.98234 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77202 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R25 2.99871 0.00000 0.00000 0.00001 0.00001 2.99872 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53091 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64426 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09512 0.00000 0.00000 0.00001 0.00001 2.09512 A7 2.27731 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00354 0.00000 0.00000 0.00000 0.00000 2.00355 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A25 2.11384 -0.00000 0.00000 -0.00000 -0.00000 2.11384 A26 2.02324 0.00000 0.00000 0.00000 0.00000 2.02325 A27 2.16541 -0.00000 0.00000 -0.00001 -0.00001 2.16541 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A30 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A41 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02666 -0.00000 0.00000 -0.00001 -0.00001 2.02665 A46 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A47 1.92574 -0.00000 0.00000 -0.00000 -0.00000 1.92574 A48 1.94702 -0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19521 0.00001 0.00000 0.00002 0.00002 2.19523 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09552 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13243 -0.00000 0.00000 -0.00000 -0.00000 3.13243 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12368 -0.00000 0.00000 -0.00000 -0.00000 3.12368 D5 -0.84838 -0.00000 0.00000 -0.00000 -0.00000 -0.84839 D6 1.67872 -0.00000 0.00000 -0.00000 -0.00000 1.67871 D7 2.90063 0.00000 0.00000 0.00000 0.00000 2.90063 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13290 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11751 -0.00000 0.00000 -0.00000 -0.00000 3.11751 D14 0.00551 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D17 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11921 0.00000 0.00000 0.00000 0.00000 -3.11921 D19 0.02074 0.00000 0.00000 0.00000 0.00000 0.02074 D20 -0.84276 0.00000 0.00000 0.00001 0.00001 -0.84275 D21 -2.99723 0.00001 0.00000 0.00001 0.00001 -2.99722 D22 1.21304 0.00001 0.00000 0.00001 0.00001 1.21305 D23 2.26994 0.00000 0.00000 0.00000 0.00000 2.26995 D24 0.11547 0.00000 0.00000 0.00001 0.00001 0.11547 D25 -1.95745 0.00000 0.00000 0.00001 0.00001 -1.95744 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13047 0.00000 0.00000 0.00000 0.00000 -3.13046 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30536 -0.00000 0.00000 -0.00000 -0.00000 -1.30537 D32 -2.61137 -0.00000 0.00000 -0.00000 -0.00000 -2.61137 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 0.80636 -0.00000 0.00000 -0.00001 -0.00001 0.80635 D35 -0.49965 -0.00000 0.00000 -0.00000 -0.00000 -0.49965 D36 -0.89584 -0.00000 0.00000 -0.00000 -0.00000 -0.89584 D37 2.90346 -0.00000 0.00000 -0.00001 -0.00001 2.90346 D38 1.59746 -0.00000 0.00000 -0.00000 -0.00000 1.59745 D39 -0.03291 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58423 0.00000 0.00000 0.00001 0.00001 -2.58422 D41 2.44126 0.00000 0.00000 0.00001 0.00001 2.44127 D42 -0.11006 0.00001 0.00000 0.00001 0.00001 -0.11005 D43 0.08225 -0.00000 0.00000 -0.00000 -0.00000 0.08224 D44 2.67909 -0.00000 0.00000 -0.00000 -0.00000 2.67909 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87296 0.00000 0.00000 0.00001 0.00001 -2.87296 D48 0.28460 0.00000 0.00000 0.00001 0.00001 0.28461 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90589 0.00000 0.00000 0.00000 0.00000 2.90589 D51 2.31271 0.00000 0.00000 0.00000 0.00000 2.31271 D52 -0.81292 0.00000 0.00000 0.00000 0.00000 -0.81291 D53 0.01619 -0.00000 0.00000 -0.00000 -0.00000 0.01619 D54 3.06264 -0.00000 0.00000 -0.00000 -0.00000 3.06263 D55 -2.55525 0.00000 0.00000 0.00000 0.00000 -2.55524 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 -0.00000 0.00000 -0.00000 -0.00000 1.16961 D58 -2.06713 -0.00000 0.00000 -0.00000 -0.00000 -2.06713 D59 -0.23752 -0.00000 0.00000 -0.00001 -0.00001 -0.23752 D60 -2.57426 -0.00000 0.00000 -0.00000 -0.00000 -2.57426 D61 2.28061 -0.00000 0.00000 -0.00000 -0.00000 2.28061 D62 -0.05613 -0.00000 0.00000 -0.00000 -0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20730 -0.00000 0.00000 -0.00000 -0.00000 -0.20731 D65 -0.02924 -0.00000 0.00000 -0.00000 -0.00000 -0.02925 D66 2.91815 -0.00000 0.00000 -0.00000 -0.00000 2.91815 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45764 0.00000 0.00000 0.00000 0.00000 0.45764 D69 0.48155 0.00000 0.00000 0.00000 0.00000 0.48155 D70 -2.49330 0.00000 0.00000 0.00000 0.00000 -2.49329 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24877 D72 2.71505 -0.00000 0.00000 -0.00000 -0.00000 2.71505 D73 2.79704 -0.00000 0.00000 -0.00000 -0.00000 2.79704 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05492 0.00001 0.00000 0.00002 0.00002 -0.05491 D76 3.07010 0.00001 0.00000 0.00001 0.00001 3.07012 D77 1.28239 0.00001 0.00000 0.00002 0.00002 1.28241 D78 -1.87577 0.00001 0.00000 0.00002 0.00002 -1.87576 D79 -2.67260 0.00001 0.00000 0.00002 0.00002 -2.67259 D80 0.45242 0.00001 0.00000 0.00001 0.00001 0.45244 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D83 -3.12275 0.00000 0.00000 0.00000 0.00000 -3.12275 D84 0.00908 0.00000 0.00000 0.00000 0.00000 0.00908 D85 -2.95930 0.00001 0.00000 0.00002 0.00002 -2.95928 D86 0.18292 0.00001 0.00000 0.00002 0.00002 0.18293 D87 0.19247 0.00001 0.00000 0.00002 0.00002 0.19249 D88 -2.94851 0.00001 0.00000 0.00002 0.00002 -2.94849 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12098 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12523 -0.00000 0.00000 -0.00000 -0.00000 3.12523 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044161 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724163 5.242407 7.312906 2 9 0 -1.079846 8.009106 3.877287 3 9 0 3.941533 9.709781 4.071939 4 8 0 3.115616 5.632588 4.851110 5 1 0 3.284795 5.417801 3.912078 6 7 0 5.204350 7.490613 0.928878 7 7 0 4.351299 6.050379 2.435386 8 7 0 4.957369 7.086378 3.063375 9 7 0 2.066603 7.505024 8.474234 10 7 0 -0.537992 9.415706 15.390226 11 6 0 4.523397 6.341803 1.158570 12 6 0 5.454953 7.932286 2.150793 13 6 0 4.961156 7.155529 4.514648 14 6 0 3.563070 6.916710 5.055177 15 6 0 2.448758 8.029732 4.954379 16 6 0 1.092672 7.556259 4.614353 17 6 0 0.153265 8.430123 4.203827 18 6 0 0.393346 9.849080 4.342945 19 6 0 1.682468 10.263018 4.326602 20 6 0 2.690898 9.393655 4.471541 21 6 0 3.117837 7.538628 6.306877 22 6 0 2.336681 6.872391 7.369130 23 6 0 1.064638 5.466493 8.879142 24 6 0 1.345000 6.720778 9.346334 25 6 0 0.942802 7.282015 10.650856 26 6 0 0.401814 6.472041 11.657327 27 6 0 0.018307 7.014197 12.873334 28 6 0 0.178123 8.385938 13.101531 29 6 0 0.723945 9.204986 12.107211 30 6 0 1.101831 8.651606 10.893879 31 6 0 -0.215667 8.952296 14.360374 32 1 0 4.144829 5.702385 0.374502 33 1 0 5.979205 8.837906 2.416187 34 1 0 0.857390 6.504663 4.712379 35 1 0 -0.448079 10.486291 4.610355 36 1 0 3.762198 8.312308 6.711505 37 1 0 0.506586 4.674399 9.356395 38 1 0 0.285808 5.405299 11.501793 39 1 0 -0.398382 6.379725 13.647091 40 1 0 0.848376 10.266912 12.286058 41 1 0 1.524768 9.279884 10.119325 42 1 0 5.360712 8.121444 4.809316 43 1 0 5.604402 6.365435 4.909844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226908 0.000000 3 F 5.947943 5.305133 0.000000 4 O 2.854615 4.919154 4.232345 0.000000 5 H 3.745927 5.076038 4.344877 0.978026 0.000000 6 N 7.610647 6.960824 4.049475 4.816530 4.108616 7 N 5.598648 5.950885 4.029570 2.745392 1.928265 8 N 5.649103 6.161319 2.988539 2.949839 2.510369 9 N 2.566200 5.593404 5.268446 4.211114 5.162728 10 N 9.368931 11.611197 12.176052 11.778532 12.741461 11 C 6.849835 6.447299 4.491053 4.014932 3.157486 12 C 6.913874 6.759459 3.023364 4.248860 3.759567 13 C 4.687047 6.134210 2.785646 2.416313 2.488569 14 C 3.358900 4.912986 2.985170 1.375073 1.905477 15 C 3.722482 3.689391 2.414465 2.490313 2.933859 16 C 3.610385 2.338413 3.612184 2.801583 3.141910 17 C 4.721824 1.343297 4.000737 4.125615 4.354960 18 C 5.640317 2.402631 3.561247 5.044580 5.308706 19 C 5.841771 3.593381 2.339722 4.875438 5.120098 20 C 5.122577 4.060619 1.350447 3.803956 4.058710 21 C 2.868284 4.872864 3.222937 2.398385 3.203256 22 C 1.742179 5.015750 4.636572 2.912779 3.868587 23 C 1.714142 6.006850 7.027889 4.523179 5.440882 24 C 2.542474 6.119652 6.595101 4.952401 5.915377 25 C 3.989039 7.106406 7.626833 6.409274 7.373693 26 C 4.704742 8.067646 8.975003 7.375229 8.331380 27 C 6.080094 9.117272 10.006119 8.709664 9.670705 28 C 6.766107 9.317251 9.871643 9.180373 10.144323 29 C 6.299827 8.509726 8.670253 8.434046 9.384078 30 C 4.983302 7.375980 7.464751 7.048749 7.998023 31 C 8.197134 10.560848 11.122409 10.608676 11.572069 32 H 7.362924 6.699829 5.456335 4.593927 3.651724 33 H 7.416931 7.256165 2.766548 4.939945 4.603766 34 H 3.017835 2.591064 4.493872 2.424736 2.777417 35 H 6.286552 2.659505 4.490163 6.026303 6.333367 36 H 3.733572 5.618729 2.992056 3.325663 4.054982 37 H 2.445603 6.607395 8.067181 5.293653 6.157246 38 H 4.431949 8.171776 9.332504 7.231257 8.160751 39 H 6.776473 9.928159 11.027587 9.501352 10.452826 40 H 7.123545 8.917576 8.794871 9.049629 9.978655 41 H 4.921074 6.882001 6.526595 6.602095 7.519528 42 H 5.270798 6.508617 2.254021 3.352105 3.524792 43 H 4.700230 6.960389 3.827776 2.595105 2.697059 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171785 6.618422 6.148918 0.000000 10 N 15.678363 14.249859 13.695840 7.633189 0.000000 11 C 1.355072 1.320911 2.090694 7.804349 15.414492 12 C 1.323236 2.200141 1.340133 7.186750 14.608166 13 C 3.609594 2.432408 1.452925 4.917205 12.394645 14 C 4.477668 2.869693 2.437239 3.778290 11.396356 15 C 4.908013 3.725966 3.280082 3.579210 10.942967 16 C 5.522040 4.199312 4.190728 3.981187 11.056041 17 C 6.092736 5.139461 5.117197 4.770016 11.250988 18 C 6.353265 5.808124 5.486358 5.036064 11.094937 19 C 5.624447 5.333449 4.734106 4.995693 11.316014 20 C 4.742307 4.252100 3.527514 4.469701 11.386127 21 C 5.768771 4.327211 3.756157 2.409079 9.969741 22 C 7.076904 5.392237 5.045129 1.301700 8.892142 23 C 9.189177 7.257069 7.183351 2.307270 7.781962 24 C 9.291974 7.566271 7.256614 1.377066 6.880184 25 C 10.617022 8.979350 8.586320 2.459745 5.404352 26 C 11.798367 10.040937 9.746102 3.737734 4.845919 27 C 13.030427 11.342597 10.983389 4.877346 3.522990 28 C 13.199926 11.689177 11.193508 5.074863 2.609860 29 C 12.164219 10.800622 10.207906 4.229790 3.523504 30 C 10.838810 9.427169 8.867463 2.846070 4.846649 31 C 14.557410 13.095176 12.564400 6.476881 1.174410 32 H 2.151203 2.100232 3.131404 8.554191 16.161359 33 H 2.151207 3.228120 2.128580 7.333824 14.530431 34 H 5.846626 4.195053 4.457290 4.076085 11.155164 35 H 7.380875 6.887804 6.570497 5.490095 10.833275 36 H 6.016125 4.873249 4.029912 2.575648 9.748299 37 H 10.051024 8.035888 8.076461 3.350268 7.744563 38 H 11.845975 9.957112 9.790629 4.092211 5.646408 39 H 13.941937 12.180733 11.882696 5.839597 3.503598 40 H 12.476693 11.273214 10.585722 4.862314 3.504630 41 H 10.060076 8.801244 8.147432 2.479927 5.661787 42 H 3.934489 3.308137 2.069386 4.966161 12.183000 43 H 4.156220 2.791500 2.085152 5.149715 12.524838 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480954 2.536729 0.000000 14 C 4.054170 3.611933 1.517844 0.000000 15 C 4.643424 4.111787 2.696245 1.578185 0.000000 16 C 5.018686 5.023944 3.890462 2.589636 1.476063 17 C 5.721252 5.707073 4.983675 3.826485 2.448046 18 C 6.284788 5.839477 5.305618 4.376439 2.812223 19 C 5.786469 4.939442 4.521243 3.907078 2.443127 20 C 4.862883 3.893773 3.188282 2.690088 1.466987 21 C 5.469282 4.784361 2.599360 1.466890 1.586852 22 C 6.605627 6.170740 3.887943 2.619231 2.680116 23 C 8.505081 8.403909 6.089705 4.792494 4.887714 24 C 8.791206 8.374680 6.050684 4.834485 4.713906 25 C 10.188628 9.645383 7.335954 6.189577 5.939431 26 C 11.279553 10.864654 8.501331 7.333461 7.179547 27 C 12.569154 12.057067 9.711815 8.584778 8.345553 28 C 12.872226 12.164267 9.905850 8.852135 8.465149 29 C 11.937604 11.096506 8.933154 7.939018 7.451121 30 C 10.574428 9.793295 7.604421 6.569475 6.121977 31 C 14.267481 13.500748 11.267927 10.247397 9.819523 32 H 1.080246 3.137530 4.463051 4.870498 5.410034 33 H 3.151430 1.079548 2.875823 4.061155 4.422626 34 H 5.108394 5.453202 4.159762 2.758260 2.217397 35 H 7.335338 6.886086 6.353185 5.387866 3.813752 36 H 5.941161 4.879542 2.757139 2.175033 2.211892 37 H 9.280050 9.328497 7.031480 5.733282 5.865837 38 H 11.216794 10.979386 8.587339 7.388076 7.377983 39 H 13.423430 12.993723 10.617346 9.476414 9.294728 40 H 12.358529 11.375175 9.326868 8.418969 7.830691 41 H 9.895414 8.986649 6.908983 5.948517 5.393821 42 H 4.146826 2.666910 1.086033 2.177923 2.917007 43 H 3.903996 3.176432 1.092792 2.119449 3.567906 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412415 1.445832 0.000000 19 C 2.785175 2.390197 1.354049 0.000000 20 C 2.439414 2.727571 2.345782 1.339301 0.000000 21 C 2.639363 3.742495 4.076526 3.661157 2.644212 22 C 3.099036 4.148852 4.668514 4.602317 3.857235 23 C 4.749351 5.610015 6.343089 6.641836 6.123256 24 C 4.811791 5.548645 5.977108 6.152971 5.720080 25 C 6.044587 6.595885 6.832383 7.030624 6.760088 26 C 7.159350 7.710417 8.056342 8.351713 8.087722 27 C 8.346188 8.785408 8.996930 9.293594 9.132068 28 C 8.576535 8.897848 8.882563 9.098674 9.044681 29 C 7.680961 7.961756 7.797947 7.910504 7.887201 30 C 6.374347 6.760593 6.697061 6.786966 6.657491 31 C 9.932048 10.176650 10.075911 10.295508 10.316585 32 H 5.543361 6.167404 6.856912 6.517798 5.703080 33 H 5.509334 6.107662 5.994722 4.913510 3.917436 34 H 1.082045 2.112301 3.396607 3.867145 3.430164 35 H 3.310441 2.180529 1.088827 2.160926 3.326605 36 H 3.477934 4.396218 4.395556 3.717299 2.708216 37 H 5.579926 6.385864 7.205888 7.610137 7.134731 38 H 7.260474 7.901103 8.426616 8.776757 8.433023 39 H 9.230266 9.679032 9.961445 10.309288 10.139928 40 H 8.140170 8.317417 7.967100 8.003041 8.076146 41 H 5.784661 6.131576 5.913600 5.877675 5.768038 42 H 4.309711 5.251610 5.279864 4.283554 2.976663 43 H 4.675584 5.871652 6.293828 5.559936 4.225013 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612496 2.217149 1.367517 0.000000 25 C 4.864852 3.588929 2.539672 1.475984 0.000000 26 C 6.094400 4.721507 3.027999 2.508418 1.400611 27 C 7.280142 5.974213 4.409509 3.779674 2.421946 28 C 7.451656 6.309565 5.209380 4.270347 2.794492 29 C 6.492406 5.521895 4.951044 3.765560 2.422125 30 C 5.132600 4.136945 3.769018 2.486388 1.400047 31 C 8.830035 7.727740 6.620718 5.705782 4.229942 32 H 6.294408 7.318684 9.048321 9.453567 10.878955 33 H 5.001302 6.454679 8.791427 8.601455 9.777317 34 H 2.953156 3.062981 4.299146 4.664548 5.989747 35 H 4.927744 5.331604 6.760860 6.310603 6.977792 36 H 1.085129 2.130242 4.480418 3.913839 4.952674 37 H 4.931734 3.482763 1.080095 2.211494 2.943735 38 H 6.289566 4.841213 2.736535 2.738317 2.162822 39 H 8.221046 6.865572 5.070282 4.653193 3.404457 40 H 6.953027 6.157435 5.890490 4.632891 3.404763 41 H 4.483815 3.744168 4.036301 2.679339 2.147718 42 H 2.759140 4.154220 6.486024 6.218708 7.371985 43 H 3.084006 4.121055 6.096957 6.160456 7.451836 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788396 2.425783 1.399083 0.000000 30 C 2.413168 2.788077 2.407809 1.386074 0.000000 31 C 3.720135 2.454029 1.435450 2.454275 3.720592 32 H 11.912375 13.227616 13.598289 12.713265 11.340857 33 H 11.050036 12.174159 12.166898 11.030343 9.782369 34 H 6.959951 8.219785 8.624295 7.873569 6.548286 35 H 8.154529 8.974952 8.769474 7.695338 6.726883 36 H 6.256191 7.325977 7.326899 6.256317 4.968393 37 H 2.921778 4.252285 5.282940 5.304758 4.305386 38 H 1.084245 2.131017 3.384518 3.872482 3.402053 39 H 2.146624 1.083921 2.157518 3.407778 3.871984 40 H 3.872437 3.407941 2.156919 1.084046 2.147467 41 H 3.392707 3.871347 3.392071 2.144439 1.083302 42 H 8.614317 9.736306 9.782127 8.713951 7.445874 43 H 8.520963 9.748975 10.031484 9.147896 7.829968 31 32 33 34 35 31 C 0.000000 32 H 15.006014 0.000000 33 H 13.455598 4.167122 0.000000 34 H 10.011301 5.501644 6.078612 0.000000 35 H 9.872690 7.869118 6.988672 4.191423 0.000000 36 H 8.645125 6.864088 4.862215 3.962574 5.183384 37 H 6.622828 9.745151 9.769895 5.003980 7.564018 38 H 4.583028 11.781210 11.258144 6.901554 8.593427 39 H 2.675870 14.044969 13.147223 9.023394 9.926175 40 H 2.676414 13.175229 11.215249 8.456666 7.787511 41 H 4.595968 10.706297 8.909304 6.114107 5.974637 42 H 11.090943 5.195940 2.573504 4.785738 6.274883 43 H 11.396384 4.810334 3.531561 4.753157 7.328280 36 37 38 39 40 36 H 0.000000 37 H 5.552372 0.000000 38 H 6.594153 2.277211 0.000000 39 H 8.315507 4.705016 2.453553 0.000000 40 H 6.586841 6.322653 4.956494 4.303143 0.000000 41 H 4.189932 4.777997 4.296353 4.955256 2.475169 42 H 2.491987 7.491367 8.827307 10.691446 8.992545 43 H 3.229553 6.972743 8.524265 10.600618 9.604678 41 42 43 41 H 0.000000 42 H 6.652266 0.000000 43 H 7.230223 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257392 0.0643137 0.0619434 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3950433659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3609006543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3336 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3401 2648. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452163 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003252 -0.000006993 0.000027847 2 9 0.000003713 -0.000000486 0.000000181 3 9 -0.000004125 -0.000000373 -0.000000638 4 8 0.000003198 -0.000000407 0.000004485 5 1 -0.000001180 0.000000531 -0.000002751 6 7 -0.000000113 0.000002443 0.000001001 7 7 -0.000007255 0.000005135 0.000000585 8 7 0.000004602 -0.000003964 0.000001169 9 7 -0.000005503 0.000012110 -0.000003155 10 7 0.009140008 -0.013148475 -0.029212824 11 6 -0.000000143 0.000001476 0.000000178 12 6 0.000004618 0.000000394 -0.000000413 13 6 0.000003485 -0.000001038 0.000006594 14 6 -0.000016621 0.000000737 -0.000025215 15 6 0.000001604 0.000009181 0.000024599 16 6 -0.000001913 -0.000003889 -0.000003904 17 6 -0.000001234 -0.000004719 -0.000004420 18 6 -0.000001498 0.000003533 -0.000001327 19 6 -0.000001897 -0.000007781 -0.000001559 20 6 0.000001026 0.000009992 -0.000001419 21 6 0.000009875 -0.000006422 0.000002876 22 6 -0.000008089 0.000024840 0.000021920 23 6 -0.000006185 -0.000018093 -0.000009714 24 6 0.000010771 0.000022111 0.000010108 25 6 0.000017449 -0.000033759 -0.000074942 26 6 -0.000043107 -0.000005594 0.000130777 27 6 -0.000044739 -0.000357300 -0.000054496 28 6 -0.000227191 0.000319311 0.000721652 29 6 0.000142511 0.000218559 -0.000255944 30 6 -0.000025038 0.000097417 0.000087620 31 6 -0.008945906 0.012863741 0.028588306 32 1 0.000000961 0.000001395 -0.000000026 33 1 -0.000000739 0.000002377 -0.000000126 34 1 -0.000001726 0.000000137 0.000004368 35 1 -0.000000831 -0.000002287 0.000003171 36 1 0.000007893 -0.000007966 0.000002648 37 1 -0.000000599 -0.000003812 -0.000001018 38 1 -0.000002531 0.000008830 0.000016259 39 1 0.000006062 0.000001775 -0.000009972 40 1 -0.000002012 -0.000011556 -0.000005311 41 1 -0.000003214 0.000006000 0.000013273 42 1 -0.000006477 0.000005308 -0.000003626 43 1 0.000005342 0.000007580 0.000003186 ------------------------------------------------------------------- Cartesian Forces: Max 0.029212824 RMS 0.004104827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313424 RMS 0.002169235 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329778 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98234 0.00000 0.00000 0.00000 0.00000 2.98234 R22 2.77202 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00001 0.00001 2.78936 R24 2.77220 0.00000 0.00000 0.00001 0.00001 2.77221 R25 2.99872 -0.00001 0.00000 -0.00001 -0.00001 2.99871 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53091 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A7 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00842 A24 2.11373 0.00000 0.00000 0.00001 0.00001 2.11374 A25 2.11384 0.00000 0.00000 0.00000 0.00000 2.11384 A26 2.02325 -0.00000 0.00000 -0.00001 -0.00001 2.02324 A27 2.16541 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.09286 0.00000 0.00000 0.00000 0.00000 2.09287 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11426 0.00000 0.00000 0.00000 0.00000 2.11427 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02665 0.00000 0.00000 0.00001 0.00001 2.02666 A46 2.12877 -0.00001 0.00000 -0.00001 -0.00001 2.12877 A47 1.92574 0.00000 0.00000 0.00000 0.00000 1.92574 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19523 -0.00001 0.00000 -0.00002 -0.00002 2.19521 A51 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13243 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12368 -0.00000 0.00000 -0.00000 -0.00000 3.12367 D5 -0.84839 -0.00000 0.00000 -0.00001 -0.00001 -0.84839 D6 1.67871 0.00000 0.00000 0.00000 0.00000 1.67871 D7 2.90063 -0.00000 0.00000 -0.00000 -0.00000 2.90062 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11751 -0.00000 0.00000 -0.00000 -0.00000 3.11750 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11921 0.00000 0.00000 0.00000 0.00000 -3.11921 D19 0.02074 0.00000 0.00000 0.00000 0.00000 0.02074 D20 -0.84275 0.00001 0.00000 0.00001 0.00001 -0.84274 D21 -2.99722 0.00001 0.00000 0.00001 0.00001 -2.99721 D22 1.21305 0.00001 0.00000 0.00001 0.00001 1.21305 D23 2.26995 0.00000 0.00000 0.00001 0.00001 2.26995 D24 0.11547 0.00000 0.00000 0.00001 0.00001 0.11548 D25 -1.95744 0.00000 0.00000 0.00000 0.00000 -1.95744 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30537 -0.00000 0.00000 -0.00001 -0.00001 -1.30537 D32 -2.61137 -0.00000 0.00000 -0.00000 -0.00000 -2.61138 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 0.80635 -0.00000 0.00000 -0.00001 -0.00001 0.80635 D35 -0.49965 -0.00000 0.00000 -0.00001 -0.00001 -0.49966 D36 -0.89584 -0.00000 0.00000 -0.00000 -0.00000 -0.89584 D37 2.90346 -0.00000 0.00000 -0.00001 -0.00001 2.90345 D38 1.59745 -0.00000 0.00000 -0.00000 -0.00000 1.59745 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03291 D40 -2.58422 -0.00000 0.00000 -0.00000 -0.00000 -2.58423 D41 2.44127 0.00000 0.00000 0.00000 0.00000 2.44127 D42 -0.11005 0.00000 0.00000 0.00001 0.00001 -0.11005 D43 0.08224 -0.00000 0.00000 -0.00000 -0.00000 0.08224 D44 2.67909 -0.00000 0.00000 -0.00000 -0.00000 2.67909 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87296 0.00000 0.00000 0.00000 0.00000 -2.87295 D48 0.28461 0.00000 0.00000 0.00000 0.00000 0.28461 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90589 0.00000 0.00000 0.00000 0.00000 2.90589 D51 2.31271 0.00000 0.00000 0.00000 0.00000 2.31271 D52 -0.81291 0.00000 0.00000 0.00001 0.00001 -0.81291 D53 0.01619 -0.00000 0.00000 -0.00000 -0.00000 0.01619 D54 3.06263 -0.00000 0.00000 -0.00000 -0.00000 3.06263 D55 -2.55524 0.00000 0.00000 0.00000 0.00000 -2.55524 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 0.00000 0.00000 0.00000 0.00000 1.16961 D58 -2.06713 -0.00000 0.00000 -0.00000 -0.00000 -2.06713 D59 -0.23752 0.00000 0.00000 0.00000 0.00000 -0.23752 D60 -2.57426 -0.00000 0.00000 -0.00000 -0.00000 -2.57426 D61 2.28061 0.00000 0.00000 0.00001 0.00001 2.28061 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20731 -0.00000 0.00000 -0.00000 -0.00000 -0.20731 D65 -0.02925 -0.00000 0.00000 -0.00000 -0.00000 -0.02925 D66 2.91815 -0.00000 0.00000 -0.00000 -0.00000 2.91815 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85070 D68 0.45764 0.00000 0.00000 0.00000 0.00000 0.45764 D69 0.48155 0.00000 0.00000 0.00000 0.00000 0.48156 D70 -2.49329 0.00000 0.00000 0.00000 0.00000 -2.49329 D71 -0.24877 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71505 -0.00000 0.00000 -0.00000 -0.00000 2.71505 D73 2.79704 -0.00000 0.00000 -0.00000 -0.00000 2.79703 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05491 0.00001 0.00000 0.00002 0.00002 -0.05489 D76 3.07012 0.00001 0.00000 0.00002 0.00002 3.07014 D77 1.28241 0.00001 0.00000 0.00001 0.00001 1.28242 D78 -1.87576 0.00001 0.00000 0.00001 0.00001 -1.87574 D79 -2.67259 0.00001 0.00000 0.00002 0.00002 -2.67257 D80 0.45244 0.00001 0.00000 0.00002 0.00002 0.45246 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D83 -3.12275 0.00000 0.00000 0.00000 0.00000 -3.12275 D84 0.00908 -0.00000 0.00000 -0.00000 -0.00000 0.00908 D85 -2.95928 0.00001 0.00000 0.00001 0.00001 -2.95927 D86 0.18293 0.00001 0.00000 0.00001 0.00001 0.18294 D87 0.19249 0.00001 0.00000 0.00001 0.00001 0.19250 D88 -2.94849 0.00001 0.00000 0.00001 0.00001 -2.94848 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D92 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12097 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D99 3.12523 0.00000 0.00000 0.00000 0.00000 3.12523 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044216 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724014 5.242721 7.313651 2 9 0 -1.080034 8.009227 3.877936 3 9 0 3.941354 9.709883 4.072395 4 8 0 3.115406 5.632744 4.851869 5 1 0 3.284565 5.417884 3.912849 6 7 0 5.204098 7.490434 0.929479 7 7 0 4.351043 6.050337 2.436116 8 7 0 4.957152 7.086370 3.064011 9 7 0 2.066443 7.505419 8.474836 10 7 0 -0.530745 9.405786 15.366828 11 6 0 4.523122 6.341658 1.159274 12 6 0 5.454737 7.932197 2.151354 13 6 0 4.960966 7.155631 4.515276 14 6 0 3.562883 6.916874 5.055838 15 6 0 2.448583 8.029903 4.954978 16 6 0 1.092487 7.556415 4.615004 17 6 0 0.153081 8.430256 4.204429 18 6 0 0.393175 9.849222 4.343445 19 6 0 1.682299 10.263148 4.327055 20 6 0 2.690725 9.393794 4.472040 21 6 0 3.117674 7.538886 6.307497 22 6 0 2.336521 6.872725 7.369791 23 6 0 1.064486 5.466875 8.879848 24 6 0 1.344849 6.721198 9.346948 25 6 0 0.942652 7.282491 10.651390 26 6 0 0.401653 6.472471 11.657928 27 6 0 0.018138 7.014581 12.873833 28 6 0 0.177981 8.386541 13.101903 29 6 0 0.723864 9.205697 12.107421 30 6 0 1.101702 8.652187 10.894251 31 6 0 -0.215666 8.952757 14.360209 32 1 0 4.144523 5.702188 0.375263 33 1 0 5.979016 8.837825 2.416666 34 1 0 0.857196 6.504828 4.713109 35 1 0 -0.448241 10.486458 4.610825 36 1 0 3.762048 8.312584 6.712069 37 1 0 0.506436 4.674804 9.357147 38 1 0 0.285681 5.405729 11.502432 39 1 0 -0.398537 6.380149 13.647618 40 1 0 0.848285 10.267630 12.286172 41 1 0 1.524633 9.280373 10.119626 42 1 0 5.360543 8.121561 4.809867 43 1 0 5.604206 6.365557 4.910524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226890 0.000000 3 F 5.947931 5.305128 0.000000 4 O 2.854551 4.919140 4.232355 0.000000 5 H 3.745859 5.076023 4.344892 0.978028 0.000000 6 N 7.610576 6.960809 4.049494 4.816513 4.108597 7 N 5.598561 5.950857 4.029582 2.745368 1.928241 8 N 5.649042 6.161311 2.988562 2.949830 2.510362 9 N 2.566206 5.593356 5.268438 4.211072 5.162689 10 N 9.341772 11.586489 12.151393 11.751367 12.714307 11 C 6.849747 6.447269 4.491065 4.014907 3.157460 12 C 6.913819 6.759457 3.023391 4.248851 3.759558 13 C 4.687002 6.134209 2.785669 2.416314 2.488575 14 C 3.358862 4.912979 2.985180 1.375074 1.905480 15 C 3.722462 3.689389 2.414466 2.490313 2.933862 16 C 3.610361 2.338409 3.612186 2.801574 3.141902 17 C 4.721808 1.343294 4.000735 4.125606 4.354951 18 C 5.640311 2.402629 3.561244 5.044574 5.308701 19 C 5.841762 3.593376 2.339718 4.875435 5.120098 20 C 5.122567 4.060617 1.350445 3.803961 4.058719 21 C 2.868277 4.872858 3.222942 2.398382 3.203255 22 C 1.742192 5.015729 4.636569 2.912756 3.868565 23 C 1.714116 6.006800 7.027880 4.523096 5.440794 24 C 2.542432 6.119573 6.595073 4.952307 5.915282 25 C 3.988945 7.106270 7.626770 6.409131 7.373551 26 C 4.704642 8.067545 8.975000 7.375095 8.331241 27 C 6.079895 9.117097 10.006077 8.709446 9.670482 28 C 6.765920 9.317002 9.871485 9.180137 10.144087 29 C 6.299659 8.509407 8.669953 8.433771 9.383801 30 C 4.983214 7.375774 7.464587 7.048575 7.997848 31 C 8.196384 10.560086 11.121743 10.607877 11.571270 32 H 7.362826 6.699787 5.456343 4.593899 3.651694 33 H 7.416892 7.256175 2.766584 4.939942 4.603762 34 H 3.017799 2.591060 4.493875 2.424726 2.777406 35 H 6.286553 2.659504 4.490158 6.026294 6.333361 36 H 3.733570 5.618727 2.992068 3.325663 4.054986 37 H 2.445588 6.607346 8.067173 5.293572 6.157155 38 H 4.431846 8.171678 9.332478 7.231104 8.160590 39 H 6.776290 9.927992 11.027542 9.501137 10.452604 40 H 7.123383 8.917244 8.794560 9.049358 9.978379 41 H 4.920964 6.881773 6.526410 6.601895 7.519326 42 H 5.270769 6.508621 2.254046 3.352106 3.524797 43 H 4.700178 6.960385 3.827800 2.595107 2.697067 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171751 6.618369 6.148889 0.000000 10 N 15.652286 14.223017 13.669529 7.606335 0.000000 11 C 1.355072 1.320910 2.090693 7.804298 15.387821 12 C 1.323236 2.200142 1.340133 7.186731 14.582394 13 C 3.609591 2.432404 1.452922 4.917187 12.368438 14 C 4.477655 2.869674 2.437230 3.778263 11.369652 15 C 4.908007 3.725950 3.280081 3.579178 10.916779 16 C 5.522028 4.199288 4.190723 3.981142 11.029813 17 C 6.092728 5.139439 5.117194 4.769974 11.225793 18 C 6.353269 5.808111 5.486364 5.036033 11.070918 19 C 5.624458 5.333444 4.734116 4.995671 11.291998 20 C 4.742316 4.252099 3.527526 4.469683 11.361092 21 C 5.768760 4.327190 3.756149 2.409059 9.943227 22 C 7.076876 5.392195 5.045106 1.301679 8.865112 23 C 9.189100 7.256967 7.183285 2.307296 7.755043 24 C 9.291895 7.566166 7.256541 1.377054 6.853015 25 C 10.616907 8.979202 8.586210 2.459672 5.377233 26 C 11.798277 10.040802 9.746017 3.737724 4.819714 27 C 13.030281 11.342388 10.983243 4.877258 3.497736 28 C 13.199726 11.688940 11.193310 5.074683 2.582836 29 C 12.163922 10.800318 10.207622 4.229555 3.498259 30 C 10.838634 9.426976 8.867296 2.845939 4.820451 31 C 14.556673 13.094383 12.563660 6.476142 1.147951 32 H 2.151204 2.100231 3.131403 8.554130 16.134490 33 H 2.151206 3.228121 2.128581 7.333823 14.505387 34 H 5.846608 4.195024 4.457281 4.076034 11.128507 35 H 7.380881 6.887791 6.570503 5.490065 10.810470 36 H 6.016127 4.873238 4.029913 2.575644 9.722552 37 H 10.050940 8.035781 8.076391 3.350295 7.718432 38 H 11.845850 9.956947 9.790514 4.092206 5.621438 39 H 13.941783 12.180520 11.882546 5.839523 3.482477 40 H 12.476394 11.272910 10.585437 4.862099 3.483524 41 H 10.059878 8.801026 8.147242 2.479789 5.636793 42 H 3.934489 3.308135 2.069386 4.966158 12.157546 43 H 4.156218 2.791500 2.085152 5.149696 12.498596 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480950 2.536729 0.000000 14 C 4.054151 3.611927 1.517844 0.000000 15 C 4.643410 4.111790 2.696249 1.578186 0.000000 16 C 5.018662 5.023944 3.890463 2.589634 1.476066 17 C 5.721230 5.707077 4.983678 3.826482 2.448047 18 C 6.284776 5.839491 5.305626 4.376439 2.812223 19 C 5.786466 4.939463 4.521255 3.907079 2.443125 20 C 4.862883 3.893791 3.188297 2.690095 1.466990 21 C 5.469263 4.784358 2.599358 1.466888 1.586848 22 C 6.605587 6.170724 3.887930 2.619216 2.680101 23 C 8.504979 8.403853 6.089659 4.792446 4.887683 24 C 8.791102 8.374621 6.050627 4.834417 4.713845 25 C 10.188483 9.645291 7.335859 6.189466 5.939323 26 C 11.279421 10.864594 8.501265 7.333380 7.179488 27 C 12.568954 12.056956 9.711690 8.584627 8.345430 28 C 12.871992 12.164090 9.905667 8.851929 8.464940 29 C 11.937294 11.096226 8.932886 7.938738 7.450811 30 C 10.574234 9.793137 7.604269 6.569306 6.121787 31 C 14.266697 13.500043 11.267204 10.246637 9.818770 32 H 1.080246 3.137530 4.463046 4.870477 5.410015 33 H 3.151431 1.079548 2.875824 4.061155 4.422637 34 H 5.108363 5.453196 4.159761 2.758257 2.217401 35 H 7.335327 6.886102 6.353193 5.387864 3.813751 36 H 5.941154 4.879550 2.757144 2.175034 2.211891 37 H 9.279940 9.328437 7.031433 5.733237 5.865809 38 H 11.216630 10.979292 8.587246 7.387976 7.377912 39 H 13.423224 12.993605 10.617218 9.476266 9.294610 40 H 12.358218 11.374893 9.326602 8.418690 7.830376 41 H 9.895195 8.986471 6.908810 5.948323 5.393602 42 H 4.146825 2.666912 1.086032 2.177924 2.917013 43 H 3.903996 3.176432 1.092792 2.119449 3.567909 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412414 1.445833 0.000000 19 C 2.785174 2.390195 1.354047 0.000000 20 C 2.439418 2.727573 2.345781 1.339298 0.000000 21 C 2.639360 3.742491 4.076523 3.661154 2.644214 22 C 3.099017 4.148835 4.668501 4.602306 3.857228 23 C 4.749301 5.609976 6.343073 6.641826 6.123244 24 C 4.811712 5.548576 5.977061 6.152935 5.720042 25 C 6.044455 6.595763 6.832291 7.030548 6.760009 26 C 7.159257 7.710341 8.056313 8.351706 8.087705 27 C 8.346021 8.785267 8.996853 9.293548 9.132004 28 C 8.576297 8.897616 8.882360 9.098494 9.044500 29 C 7.680645 7.961431 7.797615 7.910177 7.886886 30 C 6.374146 6.760388 6.696861 6.786778 6.657309 31 C 9.931266 10.175895 10.075212 10.294833 10.315886 32 H 5.543328 6.167372 6.856892 6.517787 5.703075 33 H 5.509344 6.107677 5.994749 4.913543 3.917464 34 H 1.082045 2.112299 3.396607 3.867143 3.430170 35 H 3.310439 2.180530 1.088826 2.160924 3.326602 36 H 3.477934 4.396219 4.395559 3.717303 2.708224 37 H 5.579880 6.385827 7.205875 7.610129 7.134722 38 H 7.260375 7.901025 8.426582 8.776737 8.432990 39 H 9.230107 9.678897 9.961371 10.309242 10.139864 40 H 8.139849 8.317080 7.966750 8.002697 8.075818 41 H 5.784431 6.131347 5.913379 5.877465 5.767830 42 H 4.309717 5.251619 5.279877 4.283570 2.976681 43 H 4.675584 5.871653 6.293833 5.559946 4.225027 21 22 23 24 25 21 C 0.000000 22 C 1.477308 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612449 2.217098 1.367521 0.000000 25 C 4.864758 3.588826 2.539619 1.475933 0.000000 26 C 6.094352 4.721444 3.027920 2.508408 1.400690 27 C 7.280027 5.974069 4.409326 3.779570 2.421932 28 C 7.451461 6.309361 5.209231 4.270203 2.794398 29 C 6.492126 5.521644 4.950963 3.765443 2.422110 30 C 5.132435 4.136796 3.769007 2.486359 1.400123 31 C 8.829290 7.726975 6.620009 5.705072 4.229283 32 H 6.294384 7.318637 9.048202 9.453448 10.878792 33 H 5.001308 6.454675 8.791396 8.601420 9.777254 34 H 2.953153 3.062958 4.299074 4.664450 5.989595 35 H 4.927740 5.331591 6.760852 6.310564 6.977708 36 H 1.085129 2.130239 4.480421 3.913815 4.952609 37 H 4.931724 3.482765 1.080097 2.211509 2.943701 38 H 6.289507 4.841152 2.736462 2.738322 2.162896 39 H 8.220937 6.865442 5.070122 4.653114 3.404467 40 H 6.952750 6.157194 5.890420 4.632795 3.404773 41 H 4.483624 3.743999 4.036280 2.679315 2.147791 42 H 2.759142 4.154216 6.486001 6.218675 7.371919 43 H 3.084003 4.121041 6.096903 6.160395 7.451738 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788618 2.426195 1.399285 0.000000 30 C 2.413386 2.788299 2.407811 1.385971 0.000000 31 C 3.719574 2.453672 1.434884 2.453925 3.720036 32 H 11.912218 13.227383 13.598035 12.712946 11.340650 33 H 11.050013 12.174096 12.166755 11.030080 9.782233 34 H 6.959819 8.219568 8.624039 7.873266 6.548087 35 H 8.154513 8.974895 8.769276 7.695007 6.726686 36 H 6.256181 7.325914 7.326731 6.256040 4.968241 37 H 2.921673 4.252066 5.282809 5.304740 4.305415 38 H 1.084235 2.130897 3.384545 3.872695 3.402244 39 H 2.146554 1.083912 2.157728 3.408183 3.872197 40 H 3.872649 3.408345 2.157132 1.084037 2.147399 41 H 3.392900 3.871562 3.392106 2.144326 1.083297 42 H 8.614292 9.736234 9.781974 8.713692 7.445738 43 H 8.520883 9.748830 10.031300 9.147648 7.829828 31 32 33 34 35 31 C 0.000000 32 H 15.005204 0.000000 33 H 13.454943 4.167123 0.000000 34 H 10.010491 5.501604 6.078615 0.000000 35 H 9.872022 7.869098 6.988702 4.191421 0.000000 36 H 8.644425 6.864077 4.862233 3.962573 5.183385 37 H 6.622155 9.745021 9.769859 5.003910 7.564014 38 H 4.582537 11.781020 11.258086 6.901418 8.593410 39 H 2.675732 14.044730 13.147153 9.023185 9.926121 40 H 2.676287 13.174908 11.214985 8.456362 7.787158 41 H 4.595489 10.706066 8.909151 6.113882 5.974426 42 H 11.090267 5.195939 2.573509 4.785741 6.274896 43 H 11.395660 4.810335 3.531560 4.753153 7.328284 36 37 38 39 40 36 H 0.000000 37 H 5.552377 0.000000 38 H 6.594128 2.277110 0.000000 39 H 8.315445 4.704819 2.453461 0.000000 40 H 6.586566 6.322638 4.956698 4.303558 0.000000 41 H 4.189760 4.778008 4.296513 4.955463 2.475085 42 H 2.491997 7.491345 8.827254 10.691369 8.992287 43 H 3.229555 6.972687 8.524156 10.600470 9.604434 41 42 43 41 H 0.000000 42 H 6.652112 0.000000 43 H 7.230063 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258216 0.0643708 0.0619960 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2668385481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2326855908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2862 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2749 81. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464433 A.U. after 11 cycles NFock= 11 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 0.000023910 -0.000001244 -0.000016859 2 9 -0.000003385 -0.000002759 -0.000001957 3 9 0.000000768 0.000001568 -0.000001458 4 8 0.000007553 -0.000001683 -0.000004397 5 1 -0.000001357 0.000003104 0.000000948 6 7 -0.000000685 0.000002056 -0.000001068 7 7 -0.000005381 0.000006491 -0.000001471 8 7 0.000006599 -0.000003939 -0.000000931 9 7 -0.000004994 -0.000006825 -0.000002024 10 7 -0.008289988 0.011920723 0.026489202 11 6 0.000000426 0.000002237 -0.000000394 12 6 0.000003860 -0.000001193 0.000000773 13 6 -0.000000299 -0.000000518 0.000006910 14 6 -0.000014904 0.000000863 -0.000016402 15 6 -0.000002525 0.000018672 0.000013730 16 6 0.000004180 -0.000002120 -0.000004550 17 6 0.000003267 0.000001265 -0.000001554 18 6 -0.000003435 -0.000002278 -0.000001679 19 6 -0.000002104 0.000003550 -0.000001061 20 6 -0.000002434 -0.000006746 0.000000218 21 6 0.000011415 -0.000013662 0.000001453 22 6 -0.000003631 -0.000014365 -0.000022923 23 6 -0.000002193 0.000018776 0.000003762 24 6 -0.000003618 -0.000023411 -0.000006798 25 6 -0.000019747 0.000030297 0.000066141 26 6 0.000056560 -0.000000471 -0.000112173 27 6 0.000037852 0.000321895 0.000048070 28 6 0.000205667 -0.000292412 -0.000654222 29 6 -0.000128856 -0.000200440 0.000232980 30 6 0.000004686 -0.000086653 -0.000085925 31 6 0.008111455 -0.011669438 -0.025922295 32 1 0.000000975 0.000001391 -0.000000188 33 1 -0.000000784 0.000002372 0.000000062 34 1 -0.000000518 0.000000332 0.000006644 35 1 -0.000001634 -0.000001531 0.000002270 36 1 0.000008896 -0.000006212 -0.000000102 37 1 0.000000782 0.000002871 -0.000000379 38 1 0.000006436 -0.000010709 -0.000014562 39 1 -0.000003011 -0.000005082 0.000009429 40 1 -0.000001559 0.000008707 0.000004891 41 1 0.000003213 -0.000006832 -0.000011138 42 1 -0.000006877 0.000006020 -0.000003810 43 1 0.000005420 0.000007332 0.000002841 ------------------------------------------------------------------- Cartesian Forces: Max 0.026489202 RMS 0.003722192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208098 RMS 0.001967029 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98234 -0.00000 0.00000 -0.00000 -0.00000 2.98234 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77202 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R25 2.99871 0.00000 0.00000 0.00001 0.00001 2.99871 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53091 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09512 0.00000 0.00000 0.00001 0.00001 2.09512 A7 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90535 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A23 2.00842 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A25 2.11384 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A26 2.02324 0.00000 0.00000 0.00000 0.00000 2.02325 A27 2.16541 -0.00000 0.00000 -0.00001 -0.00001 2.16540 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A30 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02666 -0.00000 0.00000 -0.00001 -0.00001 2.02665 A46 2.12877 0.00000 0.00000 0.00000 0.00000 2.12877 A47 1.92574 -0.00000 0.00000 -0.00000 -0.00000 1.92574 A48 1.94702 -0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19521 0.00001 0.00000 0.00002 0.00002 2.19523 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12367 -0.00000 0.00000 -0.00000 -0.00000 3.12367 D5 -0.84839 -0.00000 0.00000 -0.00000 -0.00000 -0.84840 D6 1.67871 -0.00000 0.00000 -0.00000 -0.00000 1.67871 D7 2.90062 0.00000 0.00000 0.00000 0.00000 2.90062 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11750 -0.00000 0.00000 -0.00000 -0.00000 3.11750 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11921 0.00000 0.00000 0.00000 0.00000 -3.11920 D19 0.02074 0.00000 0.00000 0.00000 0.00000 0.02074 D20 -0.84274 0.00000 0.00000 0.00001 0.00001 -0.84273 D21 -2.99721 0.00001 0.00000 0.00001 0.00001 -2.99720 D22 1.21305 0.00001 0.00000 0.00001 0.00001 1.21306 D23 2.26995 0.00000 0.00000 0.00000 0.00000 2.26996 D24 0.11548 0.00000 0.00000 0.00001 0.00001 0.11549 D25 -1.95744 0.00000 0.00000 0.00001 0.00001 -1.95743 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17852 D31 -1.30537 -0.00000 0.00000 -0.00000 -0.00000 -1.30538 D32 -2.61138 -0.00000 0.00000 -0.00000 -0.00000 -2.61138 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 0.80635 -0.00000 0.00000 -0.00001 -0.00001 0.80634 D35 -0.49966 -0.00000 0.00000 -0.00000 -0.00000 -0.49966 D36 -0.89584 -0.00000 0.00000 -0.00000 -0.00000 -0.89585 D37 2.90345 -0.00000 0.00000 -0.00001 -0.00001 2.90344 D38 1.59745 -0.00000 0.00000 -0.00000 -0.00000 1.59744 D39 -0.03291 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58423 0.00000 0.00000 0.00001 0.00001 -2.58422 D41 2.44127 0.00000 0.00000 0.00001 0.00001 2.44127 D42 -0.11005 0.00001 0.00000 0.00001 0.00001 -0.11004 D43 0.08224 -0.00000 0.00000 -0.00000 -0.00000 0.08223 D44 2.67909 -0.00000 0.00000 -0.00000 -0.00000 2.67908 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87295 0.00000 0.00000 0.00001 0.00001 -2.87295 D48 0.28461 0.00000 0.00000 0.00001 0.00001 0.28462 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90589 0.00000 0.00000 0.00000 0.00000 2.90589 D51 2.31271 0.00000 0.00000 0.00000 0.00000 2.31272 D52 -0.81291 0.00000 0.00000 0.00000 0.00000 -0.81290 D53 0.01619 -0.00000 0.00000 -0.00000 -0.00000 0.01619 D54 3.06263 -0.00000 0.00000 -0.00000 -0.00000 3.06263 D55 -2.55524 0.00000 0.00000 0.00000 0.00000 -2.55524 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 -0.00000 0.00000 -0.00000 -0.00000 1.16961 D58 -2.06713 -0.00000 0.00000 -0.00000 -0.00000 -2.06713 D59 -0.23752 -0.00000 0.00000 -0.00001 -0.00001 -0.23752 D60 -2.57426 -0.00000 0.00000 -0.00000 -0.00000 -2.57426 D61 2.28061 -0.00000 0.00000 -0.00000 -0.00000 2.28061 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20731 -0.00000 0.00000 -0.00000 -0.00000 -0.20731 D65 -0.02925 -0.00000 0.00000 -0.00000 -0.00000 -0.02925 D66 2.91815 -0.00000 0.00000 -0.00000 -0.00000 2.91814 D67 -2.85070 -0.00000 0.00000 -0.00000 -0.00000 -2.85070 D68 0.45764 0.00000 0.00000 0.00000 0.00000 0.45765 D69 0.48156 0.00000 0.00000 0.00000 0.00000 0.48156 D70 -2.49329 0.00000 0.00000 0.00000 0.00000 -2.49329 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71505 -0.00000 0.00000 -0.00000 -0.00000 2.71505 D73 2.79703 -0.00000 0.00000 -0.00000 -0.00000 2.79703 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05489 0.00001 0.00000 0.00002 0.00002 -0.05487 D76 3.07014 0.00001 0.00000 0.00001 0.00001 3.07015 D77 1.28242 0.00001 0.00000 0.00002 0.00002 1.28244 D78 -1.87574 0.00001 0.00000 0.00002 0.00002 -1.87573 D79 -2.67257 0.00001 0.00000 0.00002 0.00002 -2.67255 D80 0.45246 0.00001 0.00000 0.00001 0.00001 0.45247 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D83 -3.12275 0.00000 0.00000 0.00000 0.00000 -3.12275 D84 0.00908 0.00000 0.00000 0.00000 0.00000 0.00908 D85 -2.95927 0.00001 0.00000 0.00002 0.00002 -2.95925 D86 0.18294 0.00001 0.00000 0.00002 0.00002 0.18296 D87 0.19250 0.00001 0.00000 0.00002 0.00002 0.19252 D88 -2.94848 0.00001 0.00000 0.00002 0.00002 -2.94846 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D92 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12523 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044161 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724202 5.242389 7.312920 2 9 0 -1.079846 8.009144 3.877335 3 9 0 3.941550 9.709771 4.071936 4 8 0 3.115606 5.632585 4.851099 5 1 0 3.284770 5.417805 3.912063 6 7 0 5.204342 7.490609 0.928866 7 7 0 4.351267 6.050385 2.435370 8 7 0 4.957364 7.086366 3.063362 9 7 0 2.066612 7.505018 8.474233 10 7 0 -0.538045 9.415719 15.390197 11 6 0 4.523365 6.341813 1.158555 12 6 0 5.454961 7.932269 2.150783 13 6 0 4.961157 7.155512 4.514636 14 6 0 3.563072 6.916702 5.055171 15 6 0 2.448770 8.029735 4.954394 16 6 0 1.092676 7.556276 4.614381 17 6 0 0.153273 8.430148 4.203864 18 6 0 0.393368 9.849103 4.342984 19 6 0 1.682494 10.263028 4.326628 20 6 0 2.690917 9.393657 4.471555 21 6 0 3.117858 7.538616 6.306880 22 6 0 2.336702 6.872380 7.369135 23 6 0 1.064669 5.466478 8.879152 24 6 0 1.345015 6.720770 9.346335 25 6 0 0.942802 7.282012 10.650850 26 6 0 0.401853 6.472033 11.657338 27 6 0 0.018332 7.014193 12.873338 28 6 0 0.178096 8.385944 13.101512 29 6 0 0.723879 9.204998 12.107176 30 6 0 1.101779 8.651614 10.893851 31 6 0 -0.215709 8.952306 14.360349 32 1 0 4.144779 5.702408 0.374485 33 1 0 5.979235 8.837877 2.416180 34 1 0 0.857384 6.504682 4.712411 35 1 0 -0.448048 10.486321 4.610409 36 1 0 3.762233 8.312284 6.711507 37 1 0 0.506622 4.674383 9.356408 38 1 0 0.285890 5.405284 11.501822 39 1 0 -0.398327 6.379717 13.647108 40 1 0 0.848271 10.266931 12.286006 41 1 0 1.524689 9.279895 10.119285 42 1 0 5.360721 8.121424 4.809304 43 1 0 5.604400 6.365413 4.909828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226936 0.000000 3 F 5.947951 5.305131 0.000000 4 O 2.854614 4.919153 4.232343 0.000000 5 H 3.745927 5.076033 4.344870 0.978026 0.000000 6 N 7.610652 6.960845 4.049470 4.816532 4.108618 7 N 5.598645 5.950881 4.029556 2.745389 1.928263 8 N 5.649100 6.161329 2.988537 2.949840 2.510371 9 N 2.566200 5.593371 5.268448 4.211115 5.162728 10 N 9.368930 11.611114 12.176053 11.778534 12.741459 11 C 6.849837 6.447304 4.491040 4.014931 3.157486 12 C 6.913876 6.759482 3.023368 4.248863 3.759571 13 C 4.687037 6.134211 2.785645 2.416314 2.488573 14 C 3.358898 4.912983 2.985169 1.375073 1.905476 15 C 3.722492 3.689391 2.414466 2.490315 2.933859 16 C 3.610404 2.338413 3.612184 2.801583 3.141908 17 C 4.721849 1.343297 4.000736 4.125614 4.354956 18 C 5.640342 2.402631 3.561247 5.044580 5.308701 19 C 5.841789 3.593380 2.339722 4.875437 5.120092 20 C 5.122590 4.060619 1.350447 3.803956 4.058706 21 C 2.868284 4.872863 3.222943 2.398386 3.203256 22 C 1.742179 5.015744 4.636577 2.912780 3.868587 23 C 1.714142 6.006851 7.027895 4.523179 5.440881 24 C 2.542474 6.119625 6.595105 4.952402 5.915377 25 C 3.989039 7.106358 7.626836 6.409275 7.373692 26 C 4.704742 8.067626 8.975006 7.375230 8.331380 27 C 6.080093 9.117235 10.006121 8.709665 9.670704 28 C 6.766106 9.317180 9.871645 9.180374 10.144321 29 C 6.299826 8.509628 8.670253 8.434047 9.384076 30 C 4.983301 7.375889 7.464752 7.048750 7.998020 31 C 8.197133 10.560770 11.122410 10.608678 11.572067 32 H 7.362927 6.699828 5.456318 4.593925 3.651722 33 H 7.416933 7.256197 2.766566 4.939949 4.603770 34 H 3.017848 2.591064 4.493872 2.424738 2.777420 35 H 6.286578 2.659506 4.490162 6.026302 6.333362 36 H 3.733567 5.618732 2.992067 3.325662 4.054981 37 H 2.445603 6.607401 8.067188 5.293653 6.157246 38 H 4.431949 8.171787 9.332506 7.231257 8.160752 39 H 6.776473 9.928139 11.027589 9.501353 10.452826 40 H 7.123543 8.917454 8.794871 9.049631 9.978651 41 H 4.921072 6.881885 6.526595 6.602096 7.519523 42 H 5.270788 6.508615 2.254020 3.352105 3.524794 43 H 4.700209 6.960390 3.827775 2.595107 2.697069 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354616 0.000000 9 N 8.171788 6.618419 6.148922 0.000000 10 N 15.678365 14.249856 13.695849 7.633189 0.000000 11 C 1.355072 1.320911 2.090695 7.804347 15.414487 12 C 1.323236 2.200141 1.340133 7.186757 14.608177 13 C 3.609594 2.432410 1.452925 4.917210 12.394660 14 C 4.477670 2.869689 2.437240 3.778292 11.396359 15 C 4.908025 3.725963 3.280090 3.579195 10.942943 16 C 5.522059 4.199311 4.190739 3.981160 11.055993 17 C 6.092754 5.139456 5.117206 4.769987 11.250924 18 C 6.353281 5.808117 5.486366 5.036040 11.094875 19 C 5.624457 5.333439 4.734111 4.995677 11.315974 20 C 4.742314 4.252092 3.527518 4.469691 11.386106 21 C 5.768774 4.327207 3.756158 2.409080 9.969743 22 C 7.076908 5.392234 5.045130 1.301700 8.892142 23 C 9.189181 7.257066 7.183351 2.307270 7.781960 24 C 9.291977 7.566268 7.256616 1.377066 6.880184 25 C 10.617025 8.979346 8.586324 2.459745 5.404352 26 C 11.798369 10.040934 9.746102 3.737732 4.845919 27 C 13.030429 11.342594 10.983391 4.877344 3.522990 28 C 13.199928 11.689174 11.193515 5.074864 2.609860 29 C 12.164222 10.800619 10.207917 4.229792 3.523504 30 C 10.838813 9.427166 8.867474 2.846073 4.846649 31 C 14.557412 13.095173 12.564407 6.476882 1.174410 32 H 2.151203 2.100232 3.131404 8.554186 16.161347 33 H 2.151207 3.228120 2.128580 7.333835 14.530449 34 H 5.846650 4.195059 4.457304 4.076053 11.155110 35 H 7.380892 6.887797 6.570505 5.490065 10.833195 36 H 6.016125 4.873243 4.029910 2.575657 9.748313 37 H 10.051028 8.035885 8.076460 3.350269 7.744560 38 H 11.845976 9.957108 9.790624 4.092206 5.646408 39 H 13.941939 12.180730 11.882696 5.839595 3.503597 40 H 12.476697 11.273211 10.585736 4.862318 3.504630 41 H 10.060079 8.801240 8.147446 2.479933 5.661787 42 H 3.934486 3.308136 2.069385 4.966167 12.183018 43 H 4.156221 2.791510 2.085153 5.149721 12.524860 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480955 2.536729 0.000000 14 C 4.054168 3.611937 1.517844 0.000000 15 C 4.643427 4.111802 2.696245 1.578184 0.000000 16 C 5.018693 5.023964 3.890463 2.589634 1.476064 17 C 5.721256 5.707095 4.983676 3.826483 2.448047 18 C 6.284788 5.839497 5.305619 4.376438 2.812224 19 C 5.786464 4.939459 4.521243 3.907076 2.443126 20 C 4.862879 3.893787 3.188282 2.690087 1.466987 21 C 5.469282 4.784366 2.599358 1.466891 1.586851 22 C 6.605626 6.170746 3.887942 2.619232 2.680113 23 C 8.505081 8.403912 6.089701 4.792494 4.887714 24 C 8.791204 8.374686 6.050686 4.834486 4.713896 25 C 10.188625 9.645391 7.335960 6.189579 5.939415 26 C 11.279551 10.864657 8.501329 7.333461 7.179538 27 C 12.569151 12.057072 9.711817 8.584779 8.345540 28 C 12.872221 12.164276 9.905862 8.852138 8.465128 29 C 11.937598 11.096519 8.933174 7.939023 7.451093 30 C 10.574423 9.793308 7.604440 6.569479 6.121950 31 C 14.267476 13.500758 11.267940 10.247400 9.819500 32 H 1.080246 3.137530 4.463052 4.870494 5.410034 33 H 3.151430 1.079548 2.875822 4.061161 4.422646 34 H 5.108409 5.453225 4.159765 2.758259 2.217398 35 H 7.335339 6.886107 6.353185 5.387864 3.813751 36 H 5.941158 4.879543 2.757133 2.175032 2.211892 37 H 9.280051 9.328500 7.031475 5.733282 5.865838 38 H 11.216793 10.979384 8.587327 7.388072 7.377981 39 H 13.423429 12.993725 10.617343 9.476414 9.294719 40 H 12.358521 11.375192 9.326895 8.418976 7.830657 41 H 9.895407 8.986666 6.909009 5.948524 5.393786 42 H 4.146824 2.666907 1.086033 2.177923 2.917004 43 H 3.904003 3.176429 1.092792 2.119449 3.567906 16 17 18 19 20 16 C 0.000000 17 C 1.347092 0.000000 18 C 2.412415 1.445833 0.000000 19 C 2.785174 2.390196 1.354049 0.000000 20 C 2.439415 2.727572 2.345782 1.339301 0.000000 21 C 2.639361 3.742495 4.076529 3.661160 2.644215 22 C 3.099029 4.148848 4.668513 4.602317 3.857237 23 C 4.749349 5.610018 6.343096 6.641842 6.123261 24 C 4.811770 5.548624 5.977091 6.152961 5.720075 25 C 6.044555 6.595847 6.832350 7.030603 6.760077 26 C 7.159334 7.710401 8.056330 8.351706 8.087718 27 C 8.346163 8.785381 8.996905 9.293579 9.132060 28 C 8.576492 8.897793 8.882511 9.098640 9.044663 29 C 7.680904 7.961678 7.797871 7.910455 7.887176 30 C 6.374291 6.760520 6.696990 6.786921 6.657467 31 C 9.932002 10.176590 10.075853 10.295470 10.316565 32 H 5.543364 6.167401 6.856906 6.517787 5.703071 33 H 5.509360 6.107691 5.994753 4.913538 3.917460 34 H 1.082045 2.112300 3.396607 3.867143 3.430165 35 H 3.310440 2.180530 1.088827 2.160926 3.326605 36 H 3.477934 4.396221 4.395563 3.717306 2.708223 37 H 5.579927 6.385870 7.205899 7.610145 7.134738 38 H 7.260476 7.901112 8.426626 8.776763 8.433026 39 H 9.230251 9.679018 9.961433 10.309280 10.139923 40 H 8.140100 8.317320 7.967002 8.002977 8.076113 41 H 5.784589 6.131480 5.913504 5.877612 5.768005 42 H 4.309709 5.251608 5.279860 4.283550 2.976660 43 H 4.675585 5.871652 6.293827 5.559934 4.225012 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612496 2.217149 1.367517 0.000000 25 C 4.864853 3.588929 2.539672 1.475984 0.000000 26 C 6.094398 4.721505 3.028000 2.508418 1.400611 27 C 7.280141 5.974212 4.409509 3.779674 2.421946 28 C 7.451657 6.309565 5.209378 4.270347 2.794492 29 C 6.492411 5.521897 4.951042 3.765560 2.422124 30 C 5.132605 4.136947 3.769015 2.486388 1.400047 31 C 8.830037 7.727740 6.620717 5.705782 4.229942 32 H 6.294405 7.318682 9.048321 9.453562 10.878947 33 H 5.001310 6.454687 8.791433 8.601464 9.777329 34 H 2.953150 3.062966 4.299135 4.664518 5.989708 35 H 4.927745 5.331601 6.760866 6.310582 6.977750 36 H 1.085129 2.130244 4.480418 3.913844 4.952684 37 H 4.931734 3.482763 1.080095 2.211494 2.943733 38 H 6.289560 4.841209 2.736538 2.738316 2.162821 39 H 8.221043 6.865570 5.070283 4.653193 3.404457 40 H 6.953034 6.157437 5.890487 4.632891 3.404763 41 H 4.483823 3.744172 4.036298 2.679338 2.147718 42 H 2.759136 4.154219 6.486020 6.218712 7.371993 43 H 3.083999 4.121050 6.096948 6.160457 7.451844 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788396 2.425784 1.399083 0.000000 30 C 2.413168 2.788077 2.407809 1.386074 0.000000 31 C 3.720135 2.454029 1.435450 2.454275 3.720592 32 H 11.912372 13.227611 13.598279 12.713251 11.340843 33 H 11.050041 12.174167 12.166914 11.030365 9.782391 34 H 6.959927 8.219753 8.624245 7.873505 6.548224 35 H 8.154511 8.974919 8.769406 7.695241 6.726794 36 H 6.256191 7.325981 7.326912 6.256339 4.968416 37 H 2.921780 4.252286 5.282937 5.304753 4.305381 38 H 1.084245 2.131017 3.384518 3.872482 3.402053 39 H 2.146624 1.083921 2.157518 3.407778 3.871984 40 H 3.872437 3.407941 2.156919 1.084046 2.147467 41 H 3.392707 3.871347 3.392071 2.144439 1.083302 42 H 8.614315 9.736310 9.782142 8.713976 7.445898 43 H 8.520959 9.748977 10.031501 9.147926 7.829996 31 32 33 34 35 31 C 0.000000 32 H 15.006002 0.000000 33 H 13.455616 4.167122 0.000000 34 H 10.011249 5.501656 6.078637 0.000000 35 H 9.872615 7.869113 6.988704 4.191420 0.000000 36 H 8.645139 6.864084 4.862220 3.962570 5.183389 37 H 6.622825 9.745151 9.769900 5.003972 7.564029 38 H 4.583028 11.781211 11.258142 6.901549 8.593438 39 H 2.675870 14.044967 13.147228 9.023372 9.926157 40 H 2.676414 13.175211 11.215278 8.456592 7.787385 41 H 4.595968 10.706279 8.909331 6.114032 5.974518 42 H 11.090960 5.195938 2.573501 4.785738 6.274878 43 H 11.396404 4.810344 3.531552 4.753160 7.328278 36 37 38 39 40 36 H 0.000000 37 H 5.552372 0.000000 38 H 6.594143 2.277221 0.000000 39 H 8.315506 4.705019 2.453554 0.000000 40 H 6.586871 6.322647 4.956494 4.303143 0.000000 41 H 4.189967 4.777990 4.296353 4.955256 2.475169 42 H 2.491980 7.491363 8.827294 10.691443 8.992579 43 H 3.229540 6.972732 8.524246 10.600613 9.604718 41 42 43 41 H 0.000000 42 H 6.652300 0.000000 43 H 7.230262 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257400 0.0643139 0.0619434 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3955258321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3613831092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2316 1643. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2250 2159. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452163 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003316 -0.000006967 0.000027819 2 9 0.000003706 -0.000000488 0.000000202 3 9 -0.000004114 -0.000000351 -0.000000599 4 8 0.000003029 -0.000000310 0.000004323 5 1 -0.000001123 0.000000504 -0.000002737 6 7 -0.000000110 0.000002441 0.000001003 7 7 -0.000007104 0.000005045 0.000000590 8 7 0.000004297 -0.000003750 0.000001167 9 7 -0.000005442 0.000012085 -0.000003126 10 7 0.009140320 -0.013148566 -0.029212691 11 6 -0.000000131 0.000001468 0.000000177 12 6 0.000004600 0.000000406 -0.000000415 13 6 0.000003459 -0.000001010 0.000006333 14 6 -0.000016229 0.000000561 -0.000024491 15 6 0.000001526 0.000009001 0.000024166 16 6 -0.000001952 -0.000003798 -0.000003767 17 6 -0.000001300 -0.000004694 -0.000004303 18 6 -0.000001457 0.000003486 -0.000001236 19 6 -0.000001884 -0.000007739 -0.000001580 20 6 0.000001058 0.000009937 -0.000001434 21 6 0.000009825 -0.000006249 0.000002742 22 6 -0.000008022 0.000024767 0.000021931 23 6 -0.000006174 -0.000018096 -0.000009711 24 6 0.000010724 0.000022127 0.000010087 25 6 0.000017489 -0.000033767 -0.000074925 26 6 -0.000043260 -0.000005566 0.000130715 27 6 -0.000044629 -0.000357320 -0.000054452 28 6 -0.000227203 0.000319314 0.000721646 29 6 0.000142434 0.000218572 -0.000255974 30 6 -0.000024894 0.000097389 0.000087676 31 6 -0.008946221 0.012863832 0.028588173 32 1 0.000000969 0.000001391 -0.000000026 33 1 -0.000000701 0.000002355 -0.000000125 34 1 -0.000001685 0.000000115 0.000004232 35 1 -0.000000845 -0.000002267 0.000003080 36 1 0.000007737 -0.000007859 0.000002690 37 1 -0.000000578 -0.000003822 -0.000001008 38 1 -0.000002502 0.000008825 0.000016271 39 1 0.000006040 0.000001779 -0.000009981 40 1 -0.000002001 -0.000011558 -0.000005307 41 1 -0.000003256 0.000006008 0.000013257 42 1 -0.000006382 0.000005243 -0.000003545 43 1 0.000005301 0.000007527 0.000003154 ------------------------------------------------------------------- Cartesian Forces: Max 0.029212691 RMS 0.004104827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313429 RMS 0.002169235 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329778 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98234 0.00000 0.00000 0.00000 0.00000 2.98234 R22 2.77202 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00001 0.00001 2.78936 R24 2.77220 0.00000 0.00000 0.00001 0.00001 2.77221 R25 2.99871 -0.00001 0.00000 -0.00001 -0.00001 2.99871 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53091 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A7 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92390 A16 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A17 1.90535 0.00000 0.00000 0.00000 0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96297 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11373 0.00000 0.00000 0.00001 0.00001 2.11374 A25 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A26 2.02325 -0.00000 0.00000 -0.00001 -0.00001 2.02324 A27 2.16540 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11426 0.00000 0.00000 0.00000 0.00000 2.11427 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02665 0.00000 0.00000 0.00001 0.00001 2.02666 A46 2.12877 -0.00001 0.00000 -0.00001 -0.00001 2.12876 A47 1.92574 0.00000 0.00000 0.00000 0.00000 1.92574 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19523 -0.00001 0.00000 -0.00002 -0.00002 2.19521 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12367 -0.00000 0.00000 -0.00000 -0.00000 3.12367 D5 -0.84840 -0.00000 0.00000 -0.00001 -0.00001 -0.84840 D6 1.67871 0.00000 0.00000 0.00000 0.00000 1.67871 D7 2.90062 -0.00000 0.00000 -0.00000 -0.00000 2.90062 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D13 3.11750 -0.00000 0.00000 -0.00000 -0.00000 3.11750 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11920 D19 0.02074 0.00000 0.00000 0.00000 0.00000 0.02075 D20 -0.84273 0.00001 0.00000 0.00001 0.00001 -0.84273 D21 -2.99720 0.00001 0.00000 0.00001 0.00001 -2.99720 D22 1.21306 0.00001 0.00000 0.00001 0.00001 1.21307 D23 2.26996 0.00000 0.00000 0.00001 0.00001 2.26996 D24 0.11549 0.00000 0.00000 0.00001 0.00001 0.11549 D25 -1.95743 0.00000 0.00000 0.00000 0.00000 -1.95742 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17852 -0.00000 0.00000 -0.00000 -0.00000 1.17851 D31 -1.30538 -0.00000 0.00000 -0.00001 -0.00001 -1.30538 D32 -2.61138 -0.00000 0.00000 -0.00000 -0.00000 -2.61138 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 0.80634 -0.00000 0.00000 -0.00001 -0.00001 0.80633 D35 -0.49966 -0.00000 0.00000 -0.00001 -0.00001 -0.49967 D36 -0.89585 -0.00000 0.00000 -0.00000 -0.00000 -0.89585 D37 2.90344 -0.00000 0.00000 -0.00001 -0.00001 2.90344 D38 1.59744 -0.00000 0.00000 -0.00000 -0.00000 1.59744 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03291 D40 -2.58422 -0.00000 0.00000 -0.00000 -0.00000 -2.58422 D41 2.44127 0.00000 0.00000 0.00000 0.00000 2.44128 D42 -0.11004 0.00000 0.00000 0.00001 0.00001 -0.11003 D43 0.08223 -0.00000 0.00000 -0.00000 -0.00000 0.08223 D44 2.67908 -0.00000 0.00000 -0.00000 -0.00000 2.67908 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39977 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87295 0.00000 0.00000 0.00000 0.00000 -2.87295 D48 0.28462 0.00000 0.00000 0.00000 0.00000 0.28462 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90589 0.00000 0.00000 0.00000 0.00000 2.90590 D51 2.31272 0.00000 0.00000 0.00000 0.00000 2.31272 D52 -0.81290 0.00000 0.00000 0.00001 0.00001 -0.81290 D53 0.01619 -0.00000 0.00000 -0.00000 -0.00000 0.01619 D54 3.06263 -0.00000 0.00000 -0.00000 -0.00000 3.06262 D55 -2.55524 0.00000 0.00000 0.00000 0.00000 -2.55524 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 0.00000 0.00000 0.00000 0.00000 1.16961 D58 -2.06713 -0.00000 0.00000 -0.00000 -0.00000 -2.06714 D59 -0.23752 0.00000 0.00000 0.00000 0.00000 -0.23752 D60 -2.57426 -0.00000 0.00000 -0.00000 -0.00000 -2.57426 D61 2.28061 0.00000 0.00000 0.00001 0.00001 2.28062 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20731 -0.00000 0.00000 -0.00000 -0.00000 -0.20731 D65 -0.02925 -0.00000 0.00000 -0.00000 -0.00000 -0.02925 D66 2.91814 -0.00000 0.00000 -0.00000 -0.00000 2.91814 D67 -2.85070 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45765 0.00000 0.00000 0.00000 0.00000 0.45765 D69 0.48156 0.00000 0.00000 0.00000 0.00000 0.48156 D70 -2.49329 0.00000 0.00000 0.00000 0.00000 -2.49328 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71505 -0.00000 0.00000 -0.00000 -0.00000 2.71504 D73 2.79703 -0.00000 0.00000 -0.00000 -0.00000 2.79703 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05487 0.00001 0.00000 0.00002 0.00002 -0.05485 D76 3.07015 0.00001 0.00000 0.00002 0.00002 3.07017 D77 1.28244 0.00001 0.00000 0.00001 0.00001 1.28245 D78 -1.87573 0.00001 0.00000 0.00001 0.00001 -1.87571 D79 -2.67255 0.00001 0.00000 0.00002 0.00002 -2.67254 D80 0.45247 0.00001 0.00000 0.00002 0.00002 0.45249 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D83 -3.12275 0.00000 0.00000 0.00000 0.00000 -3.12274 D84 0.00908 -0.00000 0.00000 -0.00000 -0.00000 0.00908 D85 -2.95925 0.00001 0.00000 0.00001 0.00001 -2.95924 D86 0.18296 0.00001 0.00000 0.00001 0.00001 0.18297 D87 0.19252 0.00001 0.00000 0.00001 0.00001 0.19253 D88 -2.94846 0.00001 0.00000 0.00001 0.00001 -2.94845 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D92 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044216 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724053 5.242702 7.313665 2 9 0 -1.080034 8.009264 3.877985 3 9 0 3.941371 9.709873 4.072391 4 8 0 3.115396 5.632740 4.851859 5 1 0 3.284541 5.417888 3.912834 6 7 0 5.204090 7.490431 0.929467 7 7 0 4.351012 6.050343 2.436099 8 7 0 4.957147 7.086358 3.063998 9 7 0 2.066452 7.505413 8.474835 10 7 0 -0.530798 9.405799 15.366799 11 6 0 4.523091 6.341668 1.159259 12 6 0 5.454745 7.932180 2.151344 13 6 0 4.960967 7.155614 4.515264 14 6 0 3.562884 6.916866 5.055831 15 6 0 2.448595 8.029907 4.954993 16 6 0 1.092491 7.556432 4.615032 17 6 0 0.153089 8.430282 4.204466 18 6 0 0.393197 9.849245 4.343484 19 6 0 1.682324 10.263158 4.327081 20 6 0 2.690744 9.393796 4.472054 21 6 0 3.117695 7.538874 6.307500 22 6 0 2.336542 6.872714 7.369795 23 6 0 1.064517 5.466860 8.879858 24 6 0 1.344864 6.721191 9.346950 25 6 0 0.942653 7.282488 10.651384 26 6 0 0.401692 6.472462 11.657939 27 6 0 0.018163 7.014577 12.873837 28 6 0 0.177954 8.386547 13.101884 29 6 0 0.723799 9.205708 12.107387 30 6 0 1.101650 8.652194 10.894223 31 6 0 -0.215707 8.952767 14.360185 32 1 0 4.144473 5.702212 0.375246 33 1 0 5.979045 8.837796 2.416659 34 1 0 0.857190 6.504847 4.713140 35 1 0 -0.448210 10.486488 4.610878 36 1 0 3.762083 8.312560 6.712071 37 1 0 0.506472 4.674788 9.357160 38 1 0 0.285762 5.405713 11.502461 39 1 0 -0.398483 6.380141 13.647635 40 1 0 0.848180 10.267649 12.286121 41 1 0 1.524554 9.280384 10.119586 42 1 0 5.360551 8.121542 4.809854 43 1 0 5.604203 6.365535 4.910507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226918 0.000000 3 F 5.947938 5.305126 0.000000 4 O 2.854550 4.919139 4.232353 0.000000 5 H 3.745859 5.076018 4.344885 0.978028 0.000000 6 N 7.610580 6.960830 4.049489 4.816515 4.108599 7 N 5.598557 5.950854 4.029568 2.745365 1.928239 8 N 5.649039 6.161321 2.988560 2.949830 2.510364 9 N 2.566206 5.593323 5.268441 4.211074 5.162689 10 N 9.341771 11.586406 12.151394 11.751368 12.714305 11 C 6.849749 6.447275 4.491052 4.014907 3.157460 12 C 6.913821 6.759480 3.023396 4.248854 3.759562 13 C 4.686992 6.134210 2.785669 2.416314 2.488578 14 C 3.358860 4.912977 2.985179 1.375074 1.905480 15 C 3.722473 3.689390 2.414467 2.490314 2.933862 16 C 3.610380 2.338409 3.612185 2.801575 3.141900 17 C 4.721833 1.343294 4.000734 4.125605 4.354946 18 C 5.640336 2.402629 3.561243 5.044574 5.308697 19 C 5.841781 3.593375 2.339718 4.875433 5.120092 20 C 5.122580 4.060617 1.350445 3.803961 4.058715 21 C 2.868277 4.872857 3.222947 2.398383 3.203255 22 C 1.742192 5.015723 4.636574 2.912757 3.868566 23 C 1.714116 6.006801 7.027886 4.523096 5.440793 24 C 2.542432 6.119546 6.595076 4.952308 5.915282 25 C 3.988945 7.106223 7.626772 6.409132 7.373550 26 C 4.704642 8.067525 8.975003 7.375096 8.331241 27 C 6.079894 9.117061 10.006080 8.709447 9.670482 28 C 6.765919 9.316931 9.871486 9.180138 10.144085 29 C 6.299658 8.509309 8.669954 8.433772 9.383798 30 C 4.983213 7.375683 7.464588 7.048576 7.997845 31 C 8.196383 10.560008 11.121744 10.607878 11.571268 32 H 7.362829 6.699787 5.456325 4.593897 3.651692 33 H 7.416894 7.256206 2.766602 4.939946 4.603767 34 H 3.017813 2.591060 4.493875 2.424728 2.777409 35 H 6.286579 2.659505 4.490158 6.026294 6.333356 36 H 3.733565 5.618730 2.992078 3.325662 4.054985 37 H 2.445588 6.607352 8.067180 5.293572 6.157154 38 H 4.431846 8.171689 9.332480 7.231104 8.160591 39 H 6.776290 9.927972 11.027545 9.501139 10.452605 40 H 7.123382 8.917122 8.794561 9.049359 9.978375 41 H 4.920962 6.881658 6.526410 6.601896 7.519322 42 H 5.270759 6.508618 2.254045 3.352106 3.524799 43 H 4.700158 6.960386 3.827799 2.595109 2.697077 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171755 6.618366 6.148893 0.000000 10 N 15.652288 14.223014 13.669537 7.606335 0.000000 11 C 1.355072 1.320910 2.090693 7.804296 15.387816 12 C 1.323236 2.200142 1.340133 7.186738 14.582405 13 C 3.609591 2.432405 1.452923 4.917192 12.368452 14 C 4.477657 2.869669 2.437231 3.778265 11.369656 15 C 4.908019 3.725948 3.280089 3.579163 10.916755 16 C 5.522046 4.199287 4.190733 3.981116 11.029765 17 C 6.092746 5.139434 5.117203 4.769946 11.225729 18 C 6.353284 5.808105 5.486372 5.036009 11.070857 19 C 5.624468 5.333434 4.734121 4.995655 11.291959 20 C 4.742323 4.252091 3.527531 4.469674 11.361071 21 C 5.768763 4.327186 3.756150 2.409060 9.943229 22 C 7.076880 5.392192 5.045107 1.301679 8.865112 23 C 9.189104 7.256964 7.183284 2.307297 7.755041 24 C 9.291898 7.566162 7.256543 1.377055 6.853015 25 C 10.616910 8.979198 8.586214 2.459673 5.377233 26 C 11.798279 10.040798 9.746017 3.737722 4.819714 27 C 13.030283 11.342385 10.983245 4.877257 3.497736 28 C 13.199728 11.688936 11.193317 5.074683 2.582836 29 C 12.163925 10.800315 10.207633 4.229557 3.498259 30 C 10.838637 9.426973 8.867306 2.845942 4.820451 31 C 14.556676 13.094380 12.563668 6.476143 1.147951 32 H 2.151204 2.100231 3.131403 8.554125 16.134478 33 H 2.151206 3.228121 2.128581 7.333834 14.505405 34 H 5.846631 4.195030 4.457294 4.076002 11.128453 35 H 7.380897 6.887784 6.570510 5.490035 10.810390 36 H 6.016127 4.873233 4.029912 2.575653 9.722567 37 H 10.050944 8.035777 8.076390 3.350295 7.718429 38 H 11.845851 9.956942 9.790508 4.092202 5.621438 39 H 13.941785 12.180517 11.882546 5.839521 3.482476 40 H 12.476397 11.272907 10.585452 4.862102 3.483524 41 H 10.059881 8.801023 8.147256 2.479795 5.636793 42 H 3.934487 3.308134 2.069385 4.966164 12.157565 43 H 4.156219 2.791510 2.085153 5.149702 12.498618 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480950 2.536728 0.000000 14 C 4.054149 3.611931 1.517844 0.000000 15 C 4.643413 4.111805 2.696250 1.578185 0.000000 16 C 5.018669 5.023964 3.890465 2.589632 1.476066 17 C 5.721233 5.707099 4.983679 3.826480 2.448048 18 C 6.284777 5.839512 5.305627 4.376438 2.812223 19 C 5.786461 4.939479 4.521254 3.907077 2.443124 20 C 4.862879 3.893805 3.188297 2.690094 1.466990 21 C 5.469262 4.784363 2.599356 1.466889 1.586846 22 C 6.605586 6.170729 3.887929 2.619217 2.680097 23 C 8.504979 8.403857 6.089655 4.792446 4.887683 24 C 8.791100 8.374626 6.050629 4.834418 4.713835 25 C 10.188480 9.645298 7.335866 6.189468 5.939307 26 C 11.279420 10.864597 8.501264 7.333379 7.179479 27 C 12.568951 12.056960 9.711692 8.584627 8.345417 28 C 12.871987 12.164100 9.905678 8.851932 8.464918 29 C 11.937288 11.096239 8.932906 7.938743 7.450782 30 C 10.574228 9.793150 7.604288 6.569311 6.121760 31 C 14.266692 13.500053 11.267217 10.246641 9.818747 32 H 1.080246 3.137530 4.463047 4.870473 5.410014 33 H 3.151431 1.079548 2.875823 4.061161 4.422658 34 H 5.108378 5.453219 4.159764 2.758256 2.217401 35 H 7.335328 6.886122 6.353193 5.387862 3.813750 36 H 5.941151 4.879552 2.757138 2.175034 2.211891 37 H 9.279941 9.328441 7.031429 5.733237 5.865811 38 H 11.216630 10.979290 8.587235 7.387973 7.377910 39 H 13.423223 12.993607 10.617216 9.476265 9.294601 40 H 12.358210 11.374910 9.326629 8.418697 7.830342 41 H 9.895188 8.986487 6.908836 5.948330 5.393567 42 H 4.146823 2.666910 1.086032 2.177924 2.917010 43 H 3.904003 3.176428 1.092792 2.119450 3.567909 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412414 1.445834 0.000000 19 C 2.785172 2.390194 1.354047 0.000000 20 C 2.439419 2.727573 2.345781 1.339298 0.000000 21 C 2.639358 3.742492 4.076526 3.661157 2.644217 22 C 3.099009 4.148830 4.668500 4.602306 3.857230 23 C 4.749299 5.609979 6.343080 6.641833 6.123249 24 C 4.811691 5.548554 5.977044 6.152925 5.720037 25 C 6.044423 6.595726 6.832258 7.030528 6.759998 26 C 7.159241 7.710325 8.056301 8.351698 8.087700 27 C 8.345997 8.785239 8.996828 9.293533 9.131996 28 C 8.576254 8.897560 8.882308 9.098460 9.044482 29 C 7.680588 7.961353 7.797539 7.910128 7.886860 30 C 6.374089 6.760314 6.696791 6.786732 6.657285 31 C 9.931220 10.175835 10.075154 10.294795 10.315866 32 H 5.543331 6.167369 6.856886 6.517776 5.703066 33 H 5.509369 6.107707 5.994780 4.913571 3.917487 34 H 1.082045 2.112299 3.396606 3.867142 3.430170 35 H 3.310438 2.180531 1.088826 2.160924 3.326602 36 H 3.477934 4.396223 4.395565 3.717311 2.708231 37 H 5.579881 6.385833 7.205885 7.610138 7.134728 38 H 7.260377 7.901034 8.426592 8.776743 8.432992 39 H 9.230092 9.678882 9.961359 10.309234 10.139859 40 H 8.139779 8.316983 7.966652 8.002633 8.075785 41 H 5.784359 6.131251 5.913284 5.877402 5.767797 42 H 4.309715 5.251616 5.279874 4.283566 2.976677 43 H 4.675584 5.871653 6.293833 5.559944 4.225026 21 22 23 24 25 21 C 0.000000 22 C 1.477308 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612449 2.217098 1.367521 0.000000 25 C 4.864758 3.588826 2.539618 1.475933 0.000000 26 C 6.094350 4.721442 3.027921 2.508408 1.400690 27 C 7.280026 5.974068 4.409326 3.779570 2.421932 28 C 7.451462 6.309361 5.209230 4.270202 2.794398 29 C 6.492131 5.521646 4.950961 3.765443 2.422110 30 C 5.132440 4.136797 3.769005 2.486359 1.400123 31 C 8.829292 7.726975 6.620008 5.705071 4.229282 32 H 6.294382 7.318635 9.048202 9.453444 10.878785 33 H 5.001316 6.454683 8.791401 8.601429 9.777266 34 H 2.953147 3.062944 4.299063 4.664421 5.989555 35 H 4.927741 5.331588 6.760858 6.310543 6.977666 36 H 1.085129 2.130241 4.480421 3.913821 4.952618 37 H 4.931724 3.482765 1.080097 2.211508 2.943700 38 H 6.289502 4.841147 2.736465 2.738321 2.162896 39 H 8.220934 6.865440 5.070123 4.653114 3.404467 40 H 6.952757 6.157196 5.890417 4.632795 3.404773 41 H 4.483632 3.744002 4.036276 2.679315 2.147791 42 H 2.759139 4.154215 6.485998 6.218678 7.371927 43 H 3.083996 4.121036 6.096894 6.160396 7.451746 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788618 2.426195 1.399285 0.000000 30 C 2.413387 2.788299 2.407811 1.385971 0.000000 31 C 3.719574 2.453672 1.434884 2.453925 3.720036 32 H 11.912214 13.227378 13.598024 12.712932 11.340637 33 H 11.050019 12.174104 12.166771 11.030103 9.782255 34 H 6.959795 8.219536 8.623989 7.873203 6.548025 35 H 8.154495 8.974863 8.769209 7.694910 6.726598 36 H 6.256181 7.325918 7.326744 6.256062 4.968264 37 H 2.921676 4.252067 5.282806 5.304735 4.305410 38 H 1.084235 2.130898 3.384545 3.872695 3.402244 39 H 2.146555 1.083912 2.157728 3.408183 3.872197 40 H 3.872649 3.408346 2.157132 1.084037 2.147400 41 H 3.392900 3.871562 3.392106 2.144326 1.083297 42 H 8.614290 9.736237 9.781989 8.713717 7.445761 43 H 8.520879 9.748832 10.031317 9.147677 7.829855 31 32 33 34 35 31 C 0.000000 32 H 15.005192 0.000000 33 H 13.454961 4.167123 0.000000 34 H 10.010439 5.501616 6.078640 0.000000 35 H 9.871947 7.869093 6.988733 4.191418 0.000000 36 H 8.644439 6.864073 4.862237 3.962569 5.183390 37 H 6.622152 9.745021 9.769864 5.003903 7.564024 38 H 4.582537 11.781022 11.258083 6.901413 8.593421 39 H 2.675732 14.044727 13.147158 9.023163 9.926104 40 H 2.676287 13.174890 11.215014 8.456287 7.787032 41 H 4.595489 10.706048 8.909178 6.113807 5.974307 42 H 11.090284 5.195936 2.573507 4.785740 6.274891 43 H 11.395680 4.810344 3.531551 4.753156 7.328283 36 37 38 39 40 36 H 0.000000 37 H 5.552377 0.000000 38 H 6.594118 2.277120 0.000000 39 H 8.315444 4.704822 2.453462 0.000000 40 H 6.586596 6.322632 4.956698 4.303558 0.000000 41 H 4.189795 4.778002 4.296512 4.955463 2.475085 42 H 2.491990 7.491341 8.827241 10.691367 8.992321 43 H 3.229542 6.972676 8.524137 10.600465 9.604474 41 42 43 41 H 0.000000 42 H 6.652146 0.000000 43 H 7.230103 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258224 0.0643710 0.0619960 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2673224797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2331695112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2012 734. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464433 A.U. after 11 cycles NFock= 11 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 0.000023847 -0.000001219 -0.000016886 2 9 -0.000003392 -0.000002761 -0.000001935 3 9 0.000000778 0.000001590 -0.000001420 4 8 0.000007389 -0.000001589 -0.000004551 5 1 -0.000001300 0.000003078 0.000000962 6 7 -0.000000682 0.000002053 -0.000001066 7 7 -0.000005234 0.000006403 -0.000001467 8 7 0.000006300 -0.000003728 -0.000000933 9 7 -0.000004933 -0.000006849 -0.000001995 10 7 -0.008290285 0.011920807 0.026489067 11 6 0.000000439 0.000002230 -0.000000395 12 6 0.000003843 -0.000001182 0.000000771 13 6 -0.000000322 -0.000000492 0.000006658 14 6 -0.000014525 0.000000697 -0.000015703 15 6 -0.000002598 0.000018494 0.000013304 16 6 0.000004142 -0.000002032 -0.000004416 17 6 0.000003202 0.000001289 -0.000001440 18 6 -0.000003394 -0.000002324 -0.000001591 19 6 -0.000002091 0.000003591 -0.000001080 20 6 -0.000002405 -0.000006799 0.000000205 21 6 0.000011364 -0.000013494 0.000001326 22 6 -0.000003565 -0.000014434 -0.000022911 23 6 -0.000002182 0.000018773 0.000003764 24 6 -0.000003664 -0.000023396 -0.000006816 25 6 -0.000019709 0.000030290 0.000066156 26 6 0.000056410 -0.000000444 -0.000112233 27 6 0.000037931 0.000321880 0.000048100 28 6 0.000205671 -0.000292413 -0.000654219 29 6 -0.000128910 -0.000200430 0.000232959 30 6 0.000004831 -0.000086681 -0.000085868 31 6 0.008111736 -0.011669520 -0.025922167 32 1 0.000000982 0.000001387 -0.000000188 33 1 -0.000000748 0.000002351 0.000000062 34 1 -0.000000477 0.000000311 0.000006511 35 1 -0.000001648 -0.000001512 0.000002180 36 1 0.000008745 -0.000006108 -0.000000064 37 1 0.000000802 0.000002862 -0.000000370 38 1 0.000006464 -0.000010714 -0.000014550 39 1 -0.000003032 -0.000005079 0.000009421 40 1 -0.000001549 0.000008705 0.000004895 41 1 0.000003174 -0.000006824 -0.000011154 42 1 -0.000006783 0.000005956 -0.000003730 43 1 0.000005378 0.000007279 0.000002807 ------------------------------------------------------------------- Cartesian Forces: Max 0.026489067 RMS 0.003722192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208094 RMS 0.001967029 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98234 -0.00000 0.00000 -0.00000 -0.00000 2.98234 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77202 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99871 0.00000 0.00000 0.00001 0.00001 2.99871 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53091 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61826 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09512 0.00000 0.00000 0.00001 0.00001 2.09513 A7 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92390 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A18 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A25 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A26 2.02324 0.00000 0.00000 0.00000 0.00000 2.02324 A27 2.16541 -0.00000 0.00000 -0.00001 -0.00001 2.16540 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A30 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A43 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02666 -0.00000 0.00000 -0.00001 -0.00001 2.02665 A46 2.12876 0.00000 0.00000 0.00000 0.00000 2.12877 A47 1.92574 -0.00000 0.00000 -0.00000 -0.00000 1.92574 A48 1.94702 -0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19521 0.00001 0.00000 0.00002 0.00002 2.19523 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24927 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20787 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12367 -0.00000 0.00000 -0.00000 -0.00000 3.12367 D5 -0.84840 -0.00000 0.00000 -0.00000 -0.00000 -0.84841 D6 1.67871 -0.00000 0.00000 -0.00000 -0.00000 1.67871 D7 2.90062 0.00000 0.00000 0.00000 0.00000 2.90062 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00697 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11750 -0.00000 0.00000 -0.00000 -0.00000 3.11750 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11920 D19 0.02075 0.00000 0.00000 0.00000 0.00000 0.02075 D20 -0.84273 0.00000 0.00000 0.00001 0.00001 -0.84272 D21 -2.99720 0.00001 0.00000 0.00001 0.00001 -2.99719 D22 1.21307 0.00001 0.00000 0.00001 0.00001 1.21308 D23 2.26996 0.00000 0.00000 0.00000 0.00000 2.26997 D24 0.11549 0.00000 0.00000 0.00001 0.00001 0.11550 D25 -1.95742 0.00000 0.00000 0.00001 0.00001 -1.95742 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17851 -0.00000 0.00000 -0.00000 -0.00000 1.17851 D31 -1.30538 -0.00000 0.00000 -0.00000 -0.00000 -1.30539 D32 -2.61138 -0.00000 0.00000 -0.00000 -0.00000 -2.61139 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99296 D34 0.80633 -0.00000 0.00000 -0.00000 -0.00000 0.80633 D35 -0.49967 -0.00000 0.00000 -0.00000 -0.00000 -0.49967 D36 -0.89585 -0.00000 0.00000 -0.00000 -0.00000 -0.89585 D37 2.90344 -0.00000 0.00000 -0.00001 -0.00001 2.90343 D38 1.59744 -0.00000 0.00000 -0.00000 -0.00000 1.59743 D39 -0.03291 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58422 0.00000 0.00000 0.00001 0.00001 -2.58421 D41 2.44128 0.00000 0.00000 0.00001 0.00001 2.44128 D42 -0.11003 0.00001 0.00000 0.00001 0.00001 -0.11003 D43 0.08223 -0.00000 0.00000 -0.00000 -0.00000 0.08223 D44 2.67908 -0.00000 0.00000 -0.00000 -0.00000 2.67908 D45 -2.39977 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87295 0.00000 0.00000 0.00001 0.00001 -2.87294 D48 0.28462 0.00000 0.00000 0.00001 0.00001 0.28463 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90590 0.00000 0.00000 0.00000 0.00000 2.90590 D51 2.31272 0.00000 0.00000 0.00000 0.00000 2.31272 D52 -0.81290 0.00000 0.00000 0.00000 0.00000 -0.81289 D53 0.01619 -0.00000 0.00000 -0.00000 -0.00000 0.01619 D54 3.06262 -0.00000 0.00000 -0.00000 -0.00000 3.06262 D55 -2.55524 0.00000 0.00000 0.00000 0.00000 -2.55523 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 -0.00000 0.00000 -0.00000 -0.00000 1.16961 D58 -2.06714 -0.00000 0.00000 -0.00000 -0.00000 -2.06714 D59 -0.23752 -0.00000 0.00000 -0.00001 -0.00001 -0.23753 D60 -2.57426 -0.00000 0.00000 -0.00000 -0.00000 -2.57427 D61 2.28062 -0.00000 0.00000 -0.00000 -0.00000 2.28061 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20731 -0.00000 0.00000 -0.00000 -0.00000 -0.20731 D65 -0.02925 -0.00000 0.00000 -0.00000 -0.00000 -0.02925 D66 2.91814 -0.00000 0.00000 -0.00000 -0.00000 2.91814 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45765 0.00000 0.00000 0.00000 0.00000 0.45765 D69 0.48156 0.00000 0.00000 0.00000 0.00000 0.48156 D70 -2.49328 0.00000 0.00000 0.00000 0.00000 -2.49328 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71504 -0.00000 0.00000 -0.00000 -0.00000 2.71504 D73 2.79703 -0.00000 0.00000 -0.00000 -0.00000 2.79703 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05485 0.00001 0.00000 0.00002 0.00002 -0.05484 D76 3.07017 0.00001 0.00000 0.00001 0.00001 3.07018 D77 1.28245 0.00001 0.00000 0.00002 0.00002 1.28247 D78 -1.87571 0.00001 0.00000 0.00002 0.00002 -1.87570 D79 -2.67254 0.00001 0.00000 0.00002 0.00002 -2.67252 D80 0.45249 0.00001 0.00000 0.00001 0.00001 0.45250 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D83 -3.12274 0.00000 0.00000 0.00000 0.00000 -3.12274 D84 0.00908 0.00000 0.00000 0.00000 0.00000 0.00909 D85 -2.95924 0.00001 0.00000 0.00002 0.00002 -2.95922 D86 0.18297 0.00001 0.00000 0.00002 0.00002 0.18299 D87 0.19253 0.00001 0.00000 0.00002 0.00002 0.19255 D88 -2.94845 0.00001 0.00000 0.00002 0.00002 -2.94843 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D92 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044160 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724242 5.242370 7.312934 2 9 0 -1.079845 8.009181 3.877384 3 9 0 3.941567 9.709761 4.071932 4 8 0 3.115596 5.632582 4.851089 5 1 0 3.284745 5.417808 3.912048 6 7 0 5.204335 7.490606 0.928854 7 7 0 4.351236 6.050391 2.435353 8 7 0 4.957359 7.086354 3.063349 9 7 0 2.066621 7.505013 8.474231 10 7 0 -0.538098 9.415732 15.390167 11 6 0 4.523334 6.341823 1.158539 12 6 0 5.454970 7.932252 2.150773 13 6 0 4.961158 7.155495 4.514623 14 6 0 3.563073 6.916694 5.055164 15 6 0 2.448782 8.029739 4.954409 16 6 0 1.092680 7.556293 4.614408 17 6 0 0.153281 8.430174 4.203901 18 6 0 0.393389 9.849126 4.343023 19 6 0 1.682519 10.263038 4.326655 20 6 0 2.690937 9.393660 4.471569 21 6 0 3.117879 7.538603 6.306883 22 6 0 2.336722 6.872369 7.369139 23 6 0 1.064700 5.466463 8.879162 24 6 0 1.345029 6.720763 9.346336 25 6 0 0.942803 7.282009 10.650845 26 6 0 0.401892 6.472024 11.657349 27 6 0 0.018356 7.014189 12.873342 28 6 0 0.178068 8.385949 13.101494 29 6 0 0.723814 9.205009 12.107142 30 6 0 1.101728 8.651621 10.893823 31 6 0 -0.215750 8.952316 14.360325 32 1 0 4.144729 5.702432 0.374467 33 1 0 5.979263 8.837847 2.416173 34 1 0 0.857378 6.504701 4.712443 35 1 0 -0.448018 10.486351 4.610462 36 1 0 3.762268 8.312260 6.711509 37 1 0 0.506658 4.674367 9.356421 38 1 0 0.285971 5.405268 11.501850 39 1 0 -0.398273 6.379708 13.647125 40 1 0 0.848165 10.266950 12.285955 41 1 0 1.524609 9.279907 10.119245 42 1 0 5.360729 8.121404 4.809292 43 1 0 5.604397 6.365391 4.909812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226964 0.000000 3 F 5.947958 5.305129 0.000000 4 O 2.854613 4.919151 4.232340 0.000000 5 H 3.745927 5.076028 4.344863 0.978026 0.000000 6 N 7.610656 6.960867 4.049466 4.816534 4.108620 7 N 5.598641 5.950878 4.029542 2.745386 1.928261 8 N 5.649097 6.161339 2.988535 2.949840 2.510373 9 N 2.566201 5.593338 5.268451 4.211117 5.162728 10 N 9.368929 11.611032 12.176054 11.778535 12.741457 11 C 6.849838 6.447310 4.491026 4.014931 3.157486 12 C 6.913878 6.759505 3.023372 4.248866 3.759574 13 C 4.687026 6.134213 2.785645 2.416314 2.488576 14 C 3.358896 4.912981 2.985168 1.375073 1.905476 15 C 3.722502 3.689392 2.414466 2.490316 2.933859 16 C 3.610423 2.338413 3.612183 2.801584 3.141907 17 C 4.721874 1.343297 4.000734 4.125614 4.354951 18 C 5.640367 2.402631 3.561247 5.044580 5.308697 19 C 5.841807 3.593379 2.339722 4.875435 5.120086 20 C 5.122603 4.060619 1.350447 3.803955 4.058702 21 C 2.868283 4.872863 3.222948 2.398387 3.203256 22 C 1.742179 5.015738 4.636582 2.912781 3.868587 23 C 1.714142 6.006852 7.027901 4.523178 5.440881 24 C 2.542473 6.119598 6.595109 4.952403 5.915376 25 C 3.989038 7.106311 7.626838 6.409276 7.373691 26 C 4.704742 8.067605 8.975009 7.375231 8.331380 27 C 6.080093 9.117199 10.006124 8.709666 9.670704 28 C 6.766105 9.317108 9.871646 9.180376 10.144319 29 C 6.299825 8.509531 8.670254 8.434048 9.384073 30 C 4.983300 7.375798 7.464753 7.048752 7.998017 31 C 8.197132 10.560692 11.122411 10.608679 11.572065 32 H 7.362930 6.699828 5.456300 4.593924 3.651721 33 H 7.416936 7.256227 2.766583 4.939953 4.603774 34 H 3.017862 2.591064 4.493872 2.424740 2.777423 35 H 6.286605 2.659507 4.490162 6.026302 6.333358 36 H 3.733562 5.618735 2.992077 3.325662 4.054980 37 H 2.445604 6.607407 8.067194 5.293653 6.157245 38 H 4.431949 8.171799 9.332509 7.231257 8.160753 39 H 6.776473 9.928120 11.027592 9.501354 10.452827 40 H 7.123542 8.917332 8.794872 9.049633 9.978648 41 H 4.921070 6.881769 6.526596 6.602097 7.519519 42 H 5.270778 6.508613 2.254018 3.352105 3.524795 43 H 4.700189 6.960391 3.827774 2.595108 2.697078 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354616 0.000000 9 N 8.171791 6.618416 6.148926 0.000000 10 N 15.678368 14.249853 13.695857 7.633190 0.000000 11 C 1.355072 1.320911 2.090695 7.804345 15.414482 12 C 1.323236 2.200141 1.340133 7.186763 14.608187 13 C 3.609594 2.432411 1.452925 4.917215 12.394674 14 C 4.477672 2.869685 2.437242 3.778294 11.396363 15 C 4.908037 3.725961 3.280098 3.579181 10.942919 16 C 5.522077 4.199310 4.190749 3.981133 11.055946 17 C 6.092772 5.139451 5.117215 4.769959 11.250861 18 C 6.353296 5.808110 5.486374 5.036015 11.094813 19 C 5.624466 5.333430 4.734115 4.995661 11.315934 20 C 4.742322 4.252084 3.527523 4.469682 11.386085 21 C 5.768778 4.327203 3.756159 2.409080 9.969746 22 C 7.076912 5.392231 5.045132 1.301700 8.892142 23 C 9.189185 7.257062 7.183350 2.307271 7.781959 24 C 9.291980 7.566264 7.256619 1.377066 6.880183 25 C 10.617027 8.979343 8.586329 2.459745 5.404352 26 C 11.798371 10.040931 9.746103 3.737730 4.845919 27 C 13.030431 11.342591 10.983393 4.877343 3.522990 28 C 13.199930 11.689171 11.193522 5.074864 2.609860 29 C 12.164225 10.800616 10.207928 4.229795 3.523504 30 C 10.838816 9.427163 8.867484 2.846077 4.846649 31 C 14.557414 13.095170 12.564415 6.476882 1.174410 32 H 2.151203 2.100232 3.131404 8.554181 16.161334 33 H 2.151207 3.228120 2.128580 7.333846 14.530467 34 H 5.846673 4.195065 4.457317 4.076021 11.155055 35 H 7.380908 6.887791 6.570513 5.490036 10.833115 36 H 6.016126 4.873238 4.029909 2.575666 9.748328 37 H 10.051032 8.035882 8.076459 3.350269 7.744556 38 H 11.845977 9.957104 9.790619 4.092202 5.646408 39 H 13.941941 12.180727 11.882696 5.839593 3.503597 40 H 12.476700 11.273208 10.585751 4.862322 3.504630 41 H 10.060082 8.801237 8.147460 2.479939 5.661787 42 H 3.934483 3.308135 2.069384 4.966173 12.183036 43 H 4.156221 2.791520 2.085154 5.149726 12.524882 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480955 2.536728 0.000000 14 C 4.054166 3.611941 1.517844 0.000000 15 C 4.643431 4.111817 2.696246 1.578184 0.000000 16 C 5.018700 5.023984 3.890465 2.589633 1.476064 17 C 5.721259 5.707116 4.983677 3.826481 2.448048 18 C 6.284788 5.839518 5.305620 4.376437 2.812224 19 C 5.786460 4.939475 4.521242 3.907075 2.443126 20 C 4.862875 3.893801 3.188281 2.690086 1.466988 21 C 5.469281 4.784371 2.599355 1.466891 1.586849 22 C 6.605626 6.170751 3.887941 2.619233 2.680109 23 C 8.505081 8.403916 6.089697 4.792493 4.887714 24 C 8.791202 8.374691 6.050688 4.834487 4.713885 25 C 10.188622 9.645398 7.335966 6.189581 5.939399 26 C 11.279549 10.864660 8.501327 7.333460 7.179529 27 C 12.569149 12.057077 9.711820 8.584779 8.345527 28 C 12.872216 12.164285 9.905873 8.852141 8.465107 29 C 11.937591 11.096532 8.933193 7.939028 7.451065 30 C 10.574417 9.793321 7.604458 6.569484 6.121922 31 C 14.267471 13.500768 11.267954 10.247403 9.819477 32 H 1.080246 3.137530 4.463053 4.870491 5.410033 33 H 3.151430 1.079548 2.875820 4.061168 4.422667 34 H 5.108423 5.453247 4.159769 2.758257 2.217398 35 H 7.335340 6.886127 6.353185 5.387862 3.813750 36 H 5.941155 4.879545 2.757127 2.175032 2.211892 37 H 9.280052 9.328503 7.031471 5.733282 5.865840 38 H 11.216793 10.979382 8.587316 7.388069 7.377979 39 H 13.423428 12.993727 10.617341 9.476413 9.294710 40 H 12.358514 11.375209 9.326921 8.418983 7.830623 41 H 9.895399 8.986682 6.909036 5.948531 5.393751 42 H 4.146822 2.666905 1.086033 2.177922 2.917001 43 H 3.904010 3.176425 1.092792 2.119449 3.567905 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412414 1.445833 0.000000 19 C 2.785172 2.390194 1.354048 0.000000 20 C 2.439415 2.727572 2.345783 1.339301 0.000000 21 C 2.639359 3.742495 4.076531 3.661162 2.644219 22 C 3.099022 4.148844 4.668512 4.602318 3.857238 23 C 4.749346 5.610020 6.343102 6.641848 6.123266 24 C 4.811749 5.548602 5.977074 6.152952 5.720070 25 C 6.044523 6.595810 6.832317 7.030583 6.760066 26 C 7.159318 7.710385 8.056317 8.351698 8.087713 27 C 8.346139 8.785353 8.996880 9.293563 9.132051 28 C 8.576449 8.897737 8.882458 9.098606 9.044645 29 C 7.680846 7.961601 7.797795 7.910406 7.887150 30 C 6.374235 6.760446 6.696920 6.786875 6.657443 31 C 9.931956 10.176529 10.075795 10.295433 10.316545 32 H 5.543366 6.167399 6.856899 6.517776 5.703063 33 H 5.509385 6.107720 5.994784 4.913566 3.917483 34 H 1.082045 2.112300 3.396606 3.867142 3.430166 35 H 3.310438 2.180530 1.088827 2.160926 3.326605 36 H 3.477934 4.396225 4.395569 3.717314 2.708230 37 H 5.579929 6.385877 7.205909 7.610154 7.134744 38 H 7.260478 7.901121 8.426637 8.776770 8.433029 39 H 9.230236 9.679003 9.961420 10.309273 10.139918 40 H 8.140029 8.317223 7.966904 8.002913 8.076080 41 H 5.784517 6.131384 5.913409 5.877549 5.767972 42 H 4.309707 5.251605 5.279857 4.283546 2.976656 43 H 4.675586 5.871653 6.293827 5.559933 4.225011 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612497 2.217149 1.367517 0.000000 25 C 4.864854 3.588929 2.539671 1.475983 0.000000 26 C 6.094395 4.721503 3.028001 2.508417 1.400610 27 C 7.280140 5.974210 4.409509 3.779674 2.421946 28 C 7.451659 6.309565 5.209377 4.270346 2.794492 29 C 6.492415 5.521898 4.951039 3.765560 2.422124 30 C 5.132610 4.136949 3.769013 2.486388 1.400047 31 C 8.830039 7.727740 6.620715 5.705781 4.229942 32 H 6.294403 7.318680 9.048320 9.453558 10.878940 33 H 5.001319 6.454695 8.791438 8.601473 9.777341 34 H 2.953144 3.062952 4.299124 4.664489 5.989669 35 H 4.927745 5.331598 6.760871 6.310560 6.977708 36 H 1.085129 2.130245 4.480418 3.913850 4.952693 37 H 4.931735 3.482763 1.080095 2.211494 2.943732 38 H 6.289554 4.841205 2.736541 2.738315 2.162821 39 H 8.221040 6.865568 5.070284 4.653193 3.404457 40 H 6.953041 6.157440 5.890484 4.632891 3.404763 41 H 4.483832 3.744175 4.036294 2.679338 2.147718 42 H 2.759133 4.154218 6.486017 6.218715 7.372001 43 H 3.083992 4.121045 6.096938 6.160459 7.451853 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788396 2.425784 1.399083 0.000000 30 C 2.413169 2.788077 2.407809 1.386074 0.000000 31 C 3.720135 2.454029 1.435450 2.454275 3.720592 32 H 11.912368 13.227605 13.598268 12.713236 11.340830 33 H 11.050046 12.174175 12.166930 11.030387 9.782412 34 H 6.959904 8.219721 8.624195 7.873442 6.548162 35 H 8.154494 8.974887 8.769338 7.695144 6.726705 36 H 6.256191 7.325984 7.326925 6.256361 4.968439 37 H 2.921783 4.252287 5.282934 5.304747 4.305376 38 H 1.084245 2.131018 3.384519 3.872482 3.402053 39 H 2.146624 1.083921 2.157518 3.407778 3.871984 40 H 3.872437 3.407941 2.156919 1.084046 2.147467 41 H 3.392707 3.871347 3.392071 2.144439 1.083302 42 H 8.614314 9.736313 9.782156 8.714000 7.445921 43 H 8.520955 9.748980 10.031519 9.147955 7.830023 31 32 33 34 35 31 C 0.000000 32 H 15.005990 0.000000 33 H 13.455633 4.167122 0.000000 34 H 10.011196 5.501668 6.078662 0.000000 35 H 9.872539 7.869108 6.988734 4.191418 0.000000 36 H 8.645153 6.864079 4.862225 3.962565 5.183394 37 H 6.622822 9.745152 9.769904 5.003965 7.564039 38 H 4.583028 11.781212 11.258140 6.901544 8.593449 39 H 2.675869 14.044964 13.147232 9.023349 9.926141 40 H 2.676414 13.175193 11.215307 8.456518 7.787260 41 H 4.595968 10.706262 8.909359 6.113957 5.974400 42 H 11.090977 5.195936 2.573498 4.785737 6.274874 43 H 11.396424 4.810353 3.531543 4.753162 7.328276 36 37 38 39 40 36 H 0.000000 37 H 5.552371 0.000000 38 H 6.594134 2.277231 0.000000 39 H 8.315505 4.705022 2.453554 0.000000 40 H 6.586900 6.322641 4.956494 4.303143 0.000000 41 H 4.190002 4.777983 4.296352 4.955256 2.475170 42 H 2.491974 7.491359 8.827281 10.691441 8.992613 43 H 3.229528 6.972722 8.524228 10.600608 9.604759 41 42 43 41 H 0.000000 42 H 6.652334 0.000000 43 H 7.230301 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257408 0.0643141 0.0619434 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3960106851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3618679510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3335 1226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3130 2947. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452164 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003380 -0.000006941 0.000027791 2 9 0.000003699 -0.000000490 0.000000224 3 9 -0.000004104 -0.000000330 -0.000000562 4 8 0.000002871 -0.000000220 0.000004178 5 1 -0.000001066 0.000000477 -0.000002723 6 7 -0.000000106 0.000002438 0.000001004 7 7 -0.000006961 0.000004959 0.000000595 8 7 0.000004004 -0.000003543 0.000001164 9 7 -0.000005383 0.000012061 -0.000003098 10 7 0.009140636 -0.013148659 -0.029212556 11 6 -0.000000117 0.000001460 0.000000176 12 6 0.000004584 0.000000417 -0.000000417 13 6 0.000003441 -0.000000985 0.000006091 14 6 -0.000015865 0.000000406 -0.000023818 15 6 0.000001458 0.000008825 0.000023747 16 6 -0.000001989 -0.000003713 -0.000003636 17 6 -0.000001363 -0.000004671 -0.000004192 18 6 -0.000001417 0.000003441 -0.000001151 19 6 -0.000001872 -0.000007699 -0.000001596 20 6 0.000001084 0.000009886 -0.000001444 21 6 0.000009774 -0.000006086 0.000002624 22 6 -0.000007958 0.000024701 0.000021942 23 6 -0.000006162 -0.000018099 -0.000009707 24 6 0.000010680 0.000022141 0.000010069 25 6 0.000017527 -0.000033775 -0.000074910 26 6 -0.000043404 -0.000005540 0.000130658 27 6 -0.000044528 -0.000357339 -0.000054412 28 6 -0.000227213 0.000319317 0.000721641 29 6 0.000142363 0.000218585 -0.000256002 30 6 -0.000024759 0.000097364 0.000087729 31 6 -0.008946540 0.012863923 0.028588038 32 1 0.000000975 0.000001387 -0.000000026 33 1 -0.000000667 0.000002335 -0.000000125 34 1 -0.000001645 0.000000094 0.000004102 35 1 -0.000000860 -0.000002248 0.000002993 36 1 0.000007592 -0.000007757 0.000002725 37 1 -0.000000558 -0.000003831 -0.000000999 38 1 -0.000002476 0.000008821 0.000016282 39 1 0.000006019 0.000001782 -0.000009989 40 1 -0.000001991 -0.000011560 -0.000005303 41 1 -0.000003294 0.000006015 0.000013242 42 1 -0.000006290 0.000005181 -0.000003467 43 1 0.000005259 0.000007474 0.000003118 ------------------------------------------------------------------- Cartesian Forces: Max 0.029212556 RMS 0.004104828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313434 RMS 0.002169236 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98234 0.00000 0.00000 0.00000 0.00000 2.98234 R22 2.77202 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00001 0.00001 2.78936 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77221 R25 2.99871 -0.00001 0.00000 -0.00001 -0.00001 2.99870 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61826 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A7 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92391 A16 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A17 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11374 0.00000 0.00000 0.00001 0.00001 2.11374 A25 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A26 2.02324 -0.00000 0.00000 -0.00001 -0.00001 2.02324 A27 2.16540 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.09287 0.00000 0.00000 0.00000 0.00000 2.09288 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11426 0.00000 0.00000 0.00000 0.00000 2.11427 A41 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10985 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02665 0.00000 0.00000 0.00001 0.00001 2.02666 A46 2.12877 -0.00001 0.00000 -0.00001 -0.00001 2.12876 A47 1.92574 0.00000 0.00000 0.00000 0.00000 1.92574 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94703 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19523 -0.00001 0.00000 -0.00002 -0.00002 2.19521 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24927 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20787 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12367 -0.00000 0.00000 -0.00000 -0.00000 3.12367 D5 -0.84841 -0.00000 0.00000 -0.00001 -0.00001 -0.84841 D6 1.67871 0.00000 0.00000 0.00000 0.00000 1.67871 D7 2.90062 -0.00000 0.00000 -0.00000 -0.00000 2.90062 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11750 -0.00000 0.00000 -0.00000 -0.00000 3.11750 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11920 D19 0.02075 0.00000 0.00000 0.00000 0.00000 0.02075 D20 -0.84272 0.00001 0.00000 0.00001 0.00001 -0.84271 D21 -2.99719 0.00001 0.00000 0.00001 0.00001 -2.99718 D22 1.21308 0.00001 0.00000 0.00001 0.00001 1.21309 D23 2.26997 0.00000 0.00000 0.00001 0.00001 2.26997 D24 0.11550 0.00000 0.00000 0.00001 0.00001 0.11551 D25 -1.95742 0.00000 0.00000 0.00000 0.00000 -1.95741 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17851 -0.00000 0.00000 -0.00000 -0.00000 1.17851 D31 -1.30539 -0.00000 0.00000 -0.00001 -0.00001 -1.30539 D32 -2.61139 -0.00000 0.00000 -0.00000 -0.00000 -2.61139 D33 -2.99296 -0.00000 0.00000 -0.00000 -0.00000 -2.99296 D34 0.80633 -0.00000 0.00000 -0.00001 -0.00001 0.80632 D35 -0.49967 -0.00000 0.00000 -0.00001 -0.00001 -0.49967 D36 -0.89585 -0.00000 0.00000 -0.00000 -0.00000 -0.89585 D37 2.90343 -0.00000 0.00000 -0.00001 -0.00001 2.90343 D38 1.59743 -0.00000 0.00000 -0.00000 -0.00000 1.59743 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03291 D40 -2.58421 -0.00000 0.00000 -0.00000 -0.00000 -2.58421 D41 2.44128 0.00000 0.00000 0.00000 0.00000 2.44128 D42 -0.11003 0.00000 0.00000 0.00001 0.00001 -0.11002 D43 0.08223 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D44 2.67908 -0.00000 0.00000 -0.00000 -0.00000 2.67908 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87294 0.00000 0.00000 0.00000 0.00000 -2.87294 D48 0.28463 0.00000 0.00000 0.00000 0.00000 0.28463 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90590 0.00000 0.00000 0.00000 0.00000 2.90590 D51 2.31272 0.00000 0.00000 0.00000 0.00000 2.31273 D52 -0.81289 0.00000 0.00000 0.00001 0.00001 -0.81289 D53 0.01619 -0.00000 0.00000 -0.00000 -0.00000 0.01619 D54 3.06262 -0.00000 0.00000 -0.00000 -0.00000 3.06262 D55 -2.55523 0.00000 0.00000 0.00000 0.00000 -2.55523 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 0.00000 0.00000 0.00000 0.00000 1.16962 D58 -2.06714 -0.00000 0.00000 -0.00000 -0.00000 -2.06714 D59 -0.23753 0.00000 0.00000 0.00000 0.00000 -0.23752 D60 -2.57427 -0.00000 0.00000 -0.00000 -0.00000 -2.57427 D61 2.28061 0.00000 0.00000 0.00001 0.00001 2.28062 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20731 -0.00000 0.00000 -0.00000 -0.00000 -0.20731 D65 -0.02925 -0.00000 0.00000 -0.00000 -0.00000 -0.02925 D66 2.91814 -0.00000 0.00000 -0.00000 -0.00000 2.91814 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45765 0.00000 0.00000 0.00000 0.00000 0.45765 D69 0.48156 0.00000 0.00000 0.00000 0.00000 0.48156 D70 -2.49328 0.00000 0.00000 0.00000 0.00000 -2.49328 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71504 -0.00000 0.00000 -0.00000 -0.00000 2.71504 D73 2.79703 -0.00000 0.00000 -0.00000 -0.00000 2.79703 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05484 0.00001 0.00000 0.00002 0.00002 -0.05482 D76 3.07018 0.00001 0.00000 0.00002 0.00002 3.07020 D77 1.28247 0.00001 0.00000 0.00001 0.00001 1.28248 D78 -1.87570 0.00001 0.00000 0.00001 0.00001 -1.87568 D79 -2.67252 0.00001 0.00000 0.00002 0.00002 -2.67250 D80 0.45250 0.00001 0.00000 0.00002 0.00002 0.45252 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D83 -3.12274 0.00000 0.00000 0.00000 0.00000 -3.12274 D84 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D85 -2.95922 0.00001 0.00000 0.00001 0.00001 -2.95921 D86 0.18299 0.00001 0.00000 0.00001 0.00001 0.18300 D87 0.19255 0.00001 0.00000 0.00001 0.00001 0.19256 D88 -2.94843 0.00001 0.00000 0.00001 0.00001 -2.94841 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D92 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044216 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724093 5.242684 7.313679 2 9 0 -1.080033 8.009302 3.878033 3 9 0 3.941388 9.709863 4.072388 4 8 0 3.115386 5.632737 4.851848 5 1 0 3.284516 5.417891 3.912820 6 7 0 5.204083 7.490427 0.929455 7 7 0 4.350980 6.050348 2.436083 8 7 0 4.957142 7.086346 3.063985 9 7 0 2.066461 7.505408 8.474833 10 7 0 -0.530850 9.405812 15.366769 11 6 0 4.523059 6.341678 1.159243 12 6 0 5.454754 7.932163 2.151334 13 6 0 4.960968 7.155598 4.515251 14 6 0 3.562886 6.916858 5.055825 15 6 0 2.448607 8.029910 4.955008 16 6 0 1.092494 7.556449 4.615059 17 6 0 0.153097 8.430308 4.204503 18 6 0 0.393219 9.849269 4.343523 19 6 0 1.682350 10.263168 4.327108 20 6 0 2.690764 9.393798 4.472068 21 6 0 3.117716 7.538861 6.307503 22 6 0 2.336563 6.872703 7.369800 23 6 0 1.064548 5.466845 8.879868 24 6 0 1.344878 6.721183 9.346951 25 6 0 0.942653 7.282485 10.651379 26 6 0 0.401731 6.472454 11.657949 27 6 0 0.018187 7.014573 12.873842 28 6 0 0.177926 8.386552 13.101866 29 6 0 0.723733 9.205720 12.107352 30 6 0 1.101599 8.652201 10.894195 31 6 0 -0.215749 8.952777 14.360160 32 1 0 4.144423 5.702235 0.375228 33 1 0 5.979074 8.837766 2.416652 34 1 0 0.857184 6.504867 4.713172 35 1 0 -0.448179 10.486518 4.610931 36 1 0 3.762118 8.312537 6.712073 37 1 0 0.506507 4.674772 9.357173 38 1 0 0.285844 5.405698 11.502489 39 1 0 -0.398428 6.380132 13.647653 40 1 0 0.848074 10.267669 12.286069 41 1 0 1.524475 9.280395 10.119546 42 1 0 5.360559 8.121522 4.809842 43 1 0 5.604200 6.365514 4.910491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226946 0.000000 3 F 5.947946 5.305124 0.000000 4 O 2.854549 4.919137 4.232351 0.000000 5 H 3.745860 5.076013 4.344878 0.978028 0.000000 6 N 7.610584 6.960852 4.049484 4.816517 4.108601 7 N 5.598554 5.950850 4.029554 2.745362 1.928237 8 N 5.649035 6.161331 2.988557 2.949831 2.510366 9 N 2.566206 5.593290 5.268444 4.211076 5.162688 10 N 9.341770 11.586324 12.151395 11.751370 12.714303 11 C 6.849750 6.447281 4.491038 4.014906 3.157460 12 C 6.913822 6.759503 3.023400 4.248856 3.759564 13 C 4.686982 6.134211 2.785668 2.416314 2.488581 14 C 3.358858 4.912975 2.985178 1.375074 1.905479 15 C 3.722483 3.689390 2.414468 2.490316 2.933862 16 C 3.610398 2.338409 3.612185 2.801575 3.141899 17 C 4.721858 1.343294 4.000733 4.125604 4.354942 18 C 5.640361 2.402629 3.561243 5.044574 5.308692 19 C 5.841799 3.593374 2.339718 4.875432 5.120086 20 C 5.122593 4.060618 1.350445 3.803961 4.058711 21 C 2.868276 4.872856 3.222953 2.398384 3.203255 22 C 1.742192 5.015717 4.636579 2.912758 3.868566 23 C 1.714116 6.006802 7.027892 4.523096 5.440793 24 C 2.542431 6.119518 6.595080 4.952308 5.915281 25 C 3.988945 7.106176 7.626775 6.409134 7.373549 26 C 4.704642 8.067504 8.975006 7.375097 8.331242 27 C 6.079894 9.117025 10.006082 8.709448 9.670482 28 C 6.765918 9.316860 9.871488 9.180140 10.144083 29 C 6.299657 8.509211 8.669955 8.433774 9.383795 30 C 4.983212 7.375592 7.464589 7.048578 7.997843 31 C 8.196382 10.559930 11.121745 10.607880 11.571266 32 H 7.362831 6.699787 5.456308 4.593895 3.651690 33 H 7.416897 7.256237 2.766619 4.939949 4.603770 34 H 3.017826 2.591060 4.493876 2.424730 2.777412 35 H 6.286605 2.659507 4.490158 6.026294 6.333352 36 H 3.733560 5.618732 2.992089 3.325661 4.054984 37 H 2.445589 6.607358 8.067186 5.293571 6.157154 38 H 4.431846 8.171701 9.332483 7.231104 8.160592 39 H 6.776290 9.927952 11.027547 9.501140 10.452605 40 H 7.123380 8.917000 8.794561 9.049361 9.978372 41 H 4.920961 6.881542 6.526411 6.601897 7.519318 42 H 5.270749 6.508616 2.254044 3.352106 3.524801 43 H 4.700138 6.960387 3.827798 2.595111 2.697086 6 7 8 9 10 6 N 0.000000 7 N 2.252008 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171758 6.618363 6.148897 0.000000 10 N 15.652290 14.223011 13.669546 7.606336 0.000000 11 C 1.355072 1.320910 2.090694 7.804294 15.387811 12 C 1.323236 2.200142 1.340133 7.186744 14.582415 13 C 3.609591 2.432407 1.452923 4.917197 12.368467 14 C 4.477659 2.869665 2.437232 3.778267 11.369659 15 C 4.908031 3.725946 3.280096 3.579149 10.916732 16 C 5.522064 4.199286 4.190743 3.981089 11.029717 17 C 6.092764 5.139430 5.117212 4.769918 11.225666 18 C 6.353299 5.808098 5.486379 5.035985 11.070795 19 C 5.624477 5.333424 4.734125 4.995639 11.291919 20 C 4.742330 4.252083 3.527535 4.469665 11.361050 21 C 5.768767 4.327182 3.756151 2.409061 9.943231 22 C 7.076884 5.392189 5.045109 1.301679 8.865113 23 C 9.189107 7.256960 7.183284 2.307297 7.755040 24 C 9.291901 7.566159 7.256546 1.377055 6.853014 25 C 10.616912 8.979195 8.586218 2.459673 5.377233 26 C 11.798281 10.040795 9.746017 3.737720 4.819714 27 C 13.030285 11.342382 10.983247 4.877255 3.497736 28 C 13.199730 11.688933 11.193324 5.074684 2.582836 29 C 12.163928 10.800312 10.207644 4.229559 3.498259 30 C 10.838640 9.426970 8.867316 2.845945 4.820451 31 C 14.556678 13.094377 12.563675 6.476143 1.147951 32 H 2.151204 2.100231 3.131403 8.554119 16.134465 33 H 2.151206 3.228121 2.128581 7.333845 14.505424 34 H 5.846654 4.195036 4.457307 4.075970 11.128399 35 H 7.380914 6.887778 6.570518 5.490006 10.810310 36 H 6.016128 4.873227 4.029910 2.575662 9.722582 37 H 10.050948 8.035774 8.076389 3.350295 7.718426 38 H 11.845852 9.956938 9.790503 4.092197 5.621438 39 H 13.941787 12.180514 11.882546 5.839519 3.482476 40 H 12.476401 11.272904 10.585466 4.862106 3.483524 41 H 10.059885 8.801020 8.147270 2.479801 5.636793 42 H 3.934484 3.308133 2.069384 4.966170 12.157583 43 H 4.156220 2.791520 2.085154 5.149708 12.498641 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480951 2.536727 0.000000 14 C 4.054147 3.611935 1.517844 0.000000 15 C 4.643416 4.111820 2.696250 1.578184 0.000000 16 C 5.018676 5.023984 3.890467 2.589631 1.476067 17 C 5.721237 5.707120 4.983681 3.826478 2.448049 18 C 6.284777 5.839532 5.305628 4.376437 2.812224 19 C 5.786457 4.939495 4.521253 3.907075 2.443123 20 C 4.862875 3.893819 3.188296 2.690093 1.466991 21 C 5.469261 4.784368 2.599353 1.466889 1.586845 22 C 6.605586 6.170734 3.887927 2.619217 2.680093 23 C 8.504979 8.403860 6.089651 4.792446 4.887683 24 C 8.791099 8.374632 6.050631 4.834419 4.713825 25 C 10.188477 9.645305 7.335872 6.189470 5.939291 26 C 11.279418 10.864600 8.501262 7.333379 7.179470 27 C 12.568949 12.056965 9.711694 8.584627 8.345404 28 C 12.871983 12.164109 9.905690 8.851934 8.464897 29 C 11.937282 11.096252 8.932925 7.938748 7.450754 30 C 10.574223 9.793162 7.604306 6.569316 6.121733 31 C 14.266687 13.500063 11.267230 10.246644 9.818725 32 H 1.080246 3.137530 4.463048 4.870470 5.410014 33 H 3.151431 1.079548 2.875822 4.061168 4.422678 34 H 5.108393 5.453241 4.159767 2.758255 2.217402 35 H 7.335329 6.886143 6.353192 5.387861 3.813749 36 H 5.941148 4.879554 2.757132 2.175033 2.211891 37 H 9.279942 9.328444 7.031424 5.733236 5.865813 38 H 11.216629 10.979288 8.587224 7.387969 7.377909 39 H 13.423222 12.993609 10.617213 9.476265 9.294592 40 H 12.358203 11.374927 9.326655 8.418704 7.830308 41 H 9.895181 8.986503 6.908862 5.948336 5.393532 42 H 4.146821 2.666907 1.086032 2.177924 2.917007 43 H 3.904010 3.176424 1.092792 2.119450 3.567908 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412414 1.445834 0.000000 19 C 2.785171 2.390193 1.354046 0.000000 20 C 2.439419 2.727574 2.345782 1.339297 0.000000 21 C 2.639355 3.742492 4.076528 3.661160 2.644221 22 C 3.099002 4.148826 4.668499 4.602307 3.857231 23 C 4.749297 5.609981 6.343086 6.641839 6.123254 24 C 4.811670 5.548533 5.977028 6.152916 5.720032 25 C 6.044392 6.595688 6.832225 7.030507 6.759987 26 C 7.159225 7.710309 8.056288 8.351691 8.087696 27 C 8.345972 8.785211 8.996804 9.293518 9.131987 28 C 8.576211 8.897505 8.882255 9.098427 9.044464 29 C 7.680530 7.961276 7.797463 7.910079 7.886834 30 C 6.374033 6.760241 6.696721 6.786687 6.657261 31 C 9.931174 10.175774 10.075095 10.294758 10.315846 32 H 5.543333 6.167367 6.856879 6.517766 5.703057 33 H 5.509394 6.107736 5.994810 4.913598 3.917510 34 H 1.082045 2.112299 3.396606 3.867140 3.430171 35 H 3.310437 2.180531 1.088826 2.160924 3.326602 36 H 3.477934 4.396226 4.395572 3.717319 2.708237 37 H 5.579882 6.385840 7.205896 7.610147 7.134735 38 H 7.260379 7.901043 8.426603 8.776750 8.432995 39 H 9.230077 9.678867 9.961347 10.309227 10.139854 40 H 8.139708 8.316886 7.966554 8.002569 8.075753 41 H 5.784287 6.131155 5.913188 5.877339 5.767764 42 H 4.309713 5.251613 5.279871 4.283562 2.976674 43 H 4.675585 5.871654 6.293833 5.559942 4.225025 21 22 23 24 25 21 C 0.000000 22 C 1.477309 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612450 2.217098 1.367521 0.000000 25 C 4.864759 3.588825 2.539618 1.475933 0.000000 26 C 6.094347 4.721440 3.027922 2.508407 1.400689 27 C 7.280025 5.974066 4.409326 3.779570 2.421932 28 C 7.451464 6.309361 5.209228 4.270202 2.794398 29 C 6.492135 5.521647 4.950958 3.765443 2.422109 30 C 5.132445 4.136799 3.769002 2.486359 1.400123 31 C 8.829294 7.726975 6.620006 5.705071 4.229282 32 H 6.294379 7.318633 9.048201 9.453439 10.878777 33 H 5.001324 6.454691 8.791407 8.601438 9.777278 34 H 2.953141 3.062930 4.299052 4.664391 5.989516 35 H 4.927742 5.331585 6.760863 6.310521 6.977625 36 H 1.085129 2.130242 4.480421 3.913826 4.952627 37 H 4.931724 3.482765 1.080097 2.211508 2.943698 38 H 6.289496 4.841143 2.736468 2.738320 2.162896 39 H 8.220931 6.865438 5.070124 4.653114 3.404467 40 H 6.952763 6.157199 5.890414 4.632795 3.404773 41 H 4.483640 3.744005 4.036273 2.679315 2.147791 42 H 2.759136 4.154213 6.485995 6.218682 7.371936 43 H 3.083990 4.121031 6.096885 6.160398 7.451755 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788618 2.426196 1.399285 0.000000 30 C 2.413387 2.788299 2.407811 1.385971 0.000000 31 C 3.719574 2.453671 1.434884 2.453925 3.720036 32 H 11.912211 13.227373 13.598014 12.712917 11.340623 33 H 11.050024 12.174113 12.166787 11.030125 9.782276 34 H 6.959772 8.219504 8.623939 7.873139 6.547964 35 H 8.154479 8.974831 8.769141 7.694813 6.726509 36 H 6.256181 7.325921 7.326757 6.256085 4.968287 37 H 2.921679 4.252068 5.282803 5.304730 4.305405 38 H 1.084235 2.130898 3.384546 3.872696 3.402244 39 H 2.146555 1.083912 2.157728 3.408183 3.872197 40 H 3.872649 3.408346 2.157132 1.084037 2.147400 41 H 3.392900 3.871563 3.392106 2.144326 1.083297 42 H 8.614289 9.736240 9.782004 8.713742 7.445785 43 H 8.520875 9.748835 10.031335 9.147707 7.829883 31 32 33 34 35 31 C 0.000000 32 H 15.005181 0.000000 33 H 13.454978 4.167123 0.000000 34 H 10.010386 5.501628 6.078666 0.000000 35 H 9.871871 7.869087 6.988764 4.191416 0.000000 36 H 8.644453 6.864068 4.862242 3.962564 5.183395 37 H 6.622149 9.745022 9.769869 5.003895 7.564035 38 H 4.582538 11.781023 11.258081 6.901408 8.593433 39 H 2.675731 14.044725 13.147162 9.023141 9.926087 40 H 2.676287 13.174872 11.215042 8.456213 7.786907 41 H 4.595489 10.706031 8.909206 6.113732 5.974189 42 H 11.090301 5.195934 2.573504 4.785740 6.274887 43 H 11.395700 4.810353 3.531543 4.753159 7.328281 36 37 38 39 40 36 H 0.000000 37 H 5.552376 0.000000 38 H 6.594109 2.277130 0.000000 39 H 8.315443 4.704825 2.453463 0.000000 40 H 6.586625 6.322625 4.956699 4.303558 0.000000 41 H 4.189829 4.777995 4.296512 4.955463 2.475086 42 H 2.491984 7.491337 8.827228 10.691364 8.992355 43 H 3.229530 6.972665 8.524119 10.600460 9.604515 41 42 43 41 H 0.000000 42 H 6.652180 0.000000 43 H 7.230142 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258233 0.0643712 0.0619959 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2678085956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2336556160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464434 A.U. after 11 cycles NFock= 11 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 0.000023783 -0.000001193 -0.000016913 2 9 -0.000003399 -0.000002763 -0.000001912 3 9 0.000000787 0.000001611 -0.000001383 4 8 0.000007236 -0.000001503 -0.000004687 5 1 -0.000001244 0.000003052 0.000000976 6 7 -0.000000677 0.000002050 -0.000001064 7 7 -0.000005095 0.000006319 -0.000001462 8 7 0.000006012 -0.000003523 -0.000000936 9 7 -0.000004874 -0.000006873 -0.000001967 10 7 -0.008290583 0.011920890 0.026488932 11 6 0.000000453 0.000002221 -0.000000396 12 6 0.000003827 -0.000001172 0.000000769 13 6 -0.000000337 -0.000000468 0.000006424 14 6 -0.000014173 0.000000550 -0.000015052 15 6 -0.000002661 0.000018319 0.000012891 16 6 0.000004107 -0.000001949 -0.000004289 17 6 0.000003141 0.000001311 -0.000001333 18 6 -0.000003355 -0.000002369 -0.000001508 19 6 -0.000002079 0.000003630 -0.000001095 20 6 -0.000002382 -0.000006847 0.000000196 21 6 0.000011313 -0.000013335 0.000001216 22 6 -0.000003504 -0.000014498 -0.000022900 23 6 -0.000002171 0.000018769 0.000003768 24 6 -0.000003706 -0.000023382 -0.000006833 25 6 -0.000019673 0.000030282 0.000066170 26 6 0.000056269 -0.000000419 -0.000112288 27 6 0.000038003 0.000321867 0.000048128 28 6 0.000205675 -0.000292415 -0.000654216 29 6 -0.000128960 -0.000200421 0.000232939 30 6 0.000004966 -0.000086707 -0.000085815 31 6 0.008112018 -0.011669601 -0.025922038 32 1 0.000000988 0.000001384 -0.000000188 33 1 -0.000000716 0.000002332 0.000000062 34 1 -0.000000438 0.000000290 0.000006382 35 1 -0.000001662 -0.000001493 0.000002095 36 1 0.000008605 -0.000006009 -0.000000032 37 1 0.000000822 0.000002853 -0.000000361 38 1 0.000006491 -0.000010718 -0.000014539 39 1 -0.000003051 -0.000005075 0.000009413 40 1 -0.000001539 0.000008703 0.000004899 41 1 0.000003138 -0.000006818 -0.000011168 42 1 -0.000006693 0.000005894 -0.000003654 43 1 0.000005336 0.000007224 0.000002771 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488932 RMS 0.003722191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208091 RMS 0.001967029 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98234 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77202 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99870 0.00000 0.00000 0.00001 0.00001 2.99871 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09512 0.00000 0.00000 0.00001 0.00001 2.09513 A7 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92391 0.00001 0.00000 0.00001 0.00001 1.92391 A16 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A25 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A26 2.02324 0.00000 0.00000 0.00000 0.00000 2.02324 A27 2.16541 -0.00000 0.00000 -0.00001 -0.00001 2.16540 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A30 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11163 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02666 -0.00000 0.00000 -0.00001 -0.00001 2.02665 A46 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A47 1.92574 -0.00000 0.00000 -0.00000 -0.00000 1.92574 A48 1.94703 -0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19521 0.00001 0.00000 0.00002 0.00002 2.19522 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12367 -0.00000 0.00000 -0.00000 -0.00000 3.12367 D5 -0.84841 -0.00000 0.00000 -0.00000 -0.00000 -0.84842 D6 1.67871 -0.00000 0.00000 -0.00000 -0.00000 1.67870 D7 2.90062 0.00000 0.00000 0.00000 0.00000 2.90062 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11750 -0.00000 0.00000 -0.00000 -0.00000 3.11749 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11920 D19 0.02075 0.00000 0.00000 0.00000 0.00000 0.02075 D20 -0.84271 0.00000 0.00000 0.00001 0.00001 -0.84270 D21 -2.99718 0.00001 0.00000 0.00001 0.00001 -2.99717 D22 1.21309 0.00001 0.00000 0.00001 0.00001 1.21310 D23 2.26997 0.00000 0.00000 0.00000 0.00000 2.26998 D24 0.11551 0.00000 0.00000 0.00001 0.00001 0.11551 D25 -1.95741 0.00000 0.00000 0.00001 0.00001 -1.95740 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13046 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17851 -0.00000 0.00000 -0.00000 -0.00000 1.17851 D31 -1.30539 -0.00000 0.00000 -0.00000 -0.00000 -1.30540 D32 -2.61139 -0.00000 0.00000 -0.00000 -0.00000 -2.61139 D33 -2.99296 -0.00000 0.00000 -0.00000 -0.00000 -2.99296 D34 0.80632 -0.00000 0.00000 -0.00000 -0.00000 0.80632 D35 -0.49967 -0.00000 0.00000 -0.00000 -0.00000 -0.49968 D36 -0.89585 -0.00000 0.00000 -0.00000 -0.00000 -0.89586 D37 2.90343 -0.00000 0.00000 -0.00001 -0.00001 2.90342 D38 1.59743 -0.00000 0.00000 -0.00000 -0.00000 1.59743 D39 -0.03291 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58421 0.00000 0.00000 0.00001 0.00001 -2.58420 D41 2.44128 0.00000 0.00000 0.00001 0.00001 2.44129 D42 -0.11002 0.00001 0.00000 0.00001 0.00001 -0.11001 D43 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D44 2.67908 -0.00000 0.00000 -0.00000 -0.00000 2.67907 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87294 0.00000 0.00000 0.00001 0.00001 -2.87294 D48 0.28463 0.00000 0.00000 0.00001 0.00001 0.28464 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90590 0.00000 0.00000 0.00000 0.00000 2.90590 D51 2.31273 0.00000 0.00000 0.00000 0.00000 2.31273 D52 -0.81289 0.00000 0.00000 0.00000 0.00000 -0.81288 D53 0.01619 -0.00000 0.00000 -0.00000 -0.00000 0.01619 D54 3.06262 -0.00000 0.00000 -0.00000 -0.00000 3.06262 D55 -2.55523 0.00000 0.00000 0.00000 0.00000 -2.55523 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16962 -0.00000 0.00000 -0.00000 -0.00000 1.16961 D58 -2.06714 -0.00000 0.00000 -0.00000 -0.00000 -2.06714 D59 -0.23752 -0.00000 0.00000 -0.00001 -0.00001 -0.23753 D60 -2.57427 -0.00000 0.00000 -0.00000 -0.00000 -2.57427 D61 2.28062 -0.00000 0.00000 -0.00000 -0.00000 2.28061 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05613 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20731 -0.00000 0.00000 -0.00000 -0.00000 -0.20731 D65 -0.02925 -0.00000 0.00000 -0.00000 -0.00000 -0.02926 D66 2.91814 -0.00000 0.00000 -0.00000 -0.00000 2.91813 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45765 0.00000 0.00000 0.00000 0.00000 0.45765 D69 0.48156 0.00000 0.00000 0.00000 0.00000 0.48156 D70 -2.49328 0.00000 0.00000 0.00000 0.00000 -2.49328 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71504 -0.00000 0.00000 -0.00000 -0.00000 2.71504 D73 2.79703 -0.00000 0.00000 -0.00000 -0.00000 2.79702 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05482 0.00001 0.00000 0.00002 0.00002 -0.05480 D76 3.07020 0.00001 0.00000 0.00001 0.00001 3.07021 D77 1.28248 0.00001 0.00000 0.00002 0.00002 1.28250 D78 -1.87568 0.00001 0.00000 0.00002 0.00002 -1.87567 D79 -2.67250 0.00001 0.00000 0.00002 0.00002 -2.67249 D80 0.45252 0.00001 0.00000 0.00001 0.00001 0.45253 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D83 -3.12274 0.00000 0.00000 0.00000 0.00000 -3.12274 D84 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D85 -2.95921 0.00001 0.00000 0.00002 0.00002 -2.95919 D86 0.18300 0.00001 0.00000 0.00002 0.00002 0.18302 D87 0.19256 0.00001 0.00000 0.00002 0.00002 0.19258 D88 -2.94841 0.00001 0.00000 0.00002 0.00002 -2.94840 D89 -3.13224 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02123 D91 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D92 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D97 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044160 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724282 5.242352 7.312948 2 9 0 -1.079844 8.009219 3.877433 3 9 0 3.941584 9.709752 4.071929 4 8 0 3.115586 5.632579 4.851078 5 1 0 3.284721 5.417812 3.912034 6 7 0 5.204327 7.490602 0.928843 7 7 0 4.351204 6.050397 2.435337 8 7 0 4.957354 7.086342 3.063336 9 7 0 2.066629 7.505007 8.474229 10 7 0 -0.538151 9.415745 15.390138 11 6 0 4.523302 6.341833 1.158524 12 6 0 5.454978 7.932236 2.150763 13 6 0 4.961159 7.155479 4.514611 14 6 0 3.563075 6.916686 5.055158 15 6 0 2.448794 8.029742 4.954424 16 6 0 1.092683 7.556310 4.614436 17 6 0 0.153288 8.430200 4.203939 18 6 0 0.393411 9.849150 4.343063 19 6 0 1.682544 10.263049 4.326681 20 6 0 2.690956 9.393662 4.471583 21 6 0 3.117899 7.538591 6.306886 22 6 0 2.336743 6.872358 7.369143 23 6 0 1.064731 5.466449 8.879171 24 6 0 1.345044 6.720755 9.346337 25 6 0 0.942803 7.282007 10.650840 26 6 0 0.401931 6.472016 11.657360 27 6 0 0.018380 7.014185 12.873346 28 6 0 0.178040 8.385955 13.101476 29 6 0 0.723749 9.205021 12.107108 30 6 0 1.101677 8.651628 10.893795 31 6 0 -0.215792 8.952326 14.360300 32 1 0 4.144680 5.702455 0.374450 33 1 0 5.979292 8.837818 2.416165 34 1 0 0.857372 6.504721 4.712474 35 1 0 -0.447987 10.486380 4.610515 36 1 0 3.762303 8.312237 6.711512 37 1 0 0.506693 4.674351 9.356434 38 1 0 0.286053 5.405253 11.501878 39 1 0 -0.398218 6.379700 13.647142 40 1 0 0.848059 10.266969 12.285903 41 1 0 1.524530 9.279918 10.119205 42 1 0 5.360737 8.121385 4.809279 43 1 0 5.604394 6.365370 4.909795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226992 0.000000 3 F 5.947966 5.305128 0.000000 4 O 2.854612 4.919150 4.232338 0.000000 5 H 3.745928 5.076023 4.344856 0.978026 0.000000 6 N 7.610660 6.960888 4.049461 4.816536 4.108622 7 N 5.598638 5.950875 4.029528 2.745383 1.928259 8 N 5.649094 6.161349 2.988532 2.949841 2.510375 9 N 2.566201 5.593305 5.268454 4.211119 5.162728 10 N 9.368928 11.610949 12.176055 11.778536 12.741455 11 C 6.849840 6.447316 4.491013 4.014930 3.157485 12 C 6.913879 6.759528 3.023376 4.248868 3.759577 13 C 4.687016 6.134214 2.785644 2.416314 2.488579 14 C 3.358895 4.912979 2.985167 1.375073 1.905475 15 C 3.722513 3.689393 2.414467 2.490318 2.933859 16 C 3.610441 2.338413 3.612182 2.801584 3.141905 17 C 4.721899 1.343297 4.000733 4.125613 4.354946 18 C 5.640392 2.402632 3.561247 5.044580 5.308692 19 C 5.841826 3.593378 2.339722 4.875434 5.120080 20 C 5.122616 4.060620 1.350447 3.803955 4.058698 21 C 2.868282 4.872862 3.222954 2.398388 3.203256 22 C 1.742179 5.015732 4.636587 2.912782 3.868588 23 C 1.714142 6.006852 7.027908 4.523178 5.440880 24 C 2.542473 6.119570 6.595113 4.952404 5.915375 25 C 3.989038 7.106264 7.626841 6.409277 7.373690 26 C 4.704742 8.067584 8.975012 7.375232 8.331380 27 C 6.080092 9.117163 10.006126 8.709667 9.670704 28 C 6.766104 9.317037 9.871648 9.180377 10.144318 29 C 6.299824 8.509433 8.670255 8.434050 9.384070 30 C 4.983299 7.375708 7.464755 7.048753 7.998014 31 C 8.197131 10.560613 11.122412 10.608680 11.572063 32 H 7.362933 6.699828 5.456283 4.593922 3.651719 33 H 7.416938 7.256258 2.766600 4.939957 4.603778 34 H 3.017876 2.591064 4.493872 2.424742 2.777427 35 H 6.286631 2.659508 4.490162 6.026302 6.333353 36 H 3.733557 5.618737 2.992088 3.325661 4.054979 37 H 2.445604 6.607413 8.067201 5.293652 6.157245 38 H 4.431949 8.171810 9.332511 7.231257 8.160754 39 H 6.776473 9.928100 11.027595 9.501355 10.452827 40 H 7.123541 8.917210 8.794872 9.049634 9.978644 41 H 4.921069 6.881654 6.526596 6.602098 7.519515 42 H 5.270768 6.508610 2.254017 3.352105 3.524797 43 H 4.700169 6.960392 3.827773 2.595110 2.697087 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354616 0.000000 9 N 8.171794 6.618413 6.148930 0.000000 10 N 15.678370 14.249850 13.695866 7.633190 0.000000 11 C 1.355072 1.320911 2.090695 7.804342 15.414476 12 C 1.323236 2.200140 1.340133 7.186770 14.608198 13 C 3.609594 2.432412 1.452925 4.917220 12.394689 14 C 4.477674 2.869681 2.437243 3.778296 11.396366 15 C 4.908048 3.725959 3.280105 3.579166 10.942896 16 C 5.522095 4.199310 4.190759 3.981107 11.055898 17 C 6.092790 5.139447 5.117224 4.769931 11.250797 18 C 6.353311 5.808104 5.486382 5.035991 11.094752 19 C 5.624476 5.333420 4.734120 4.995645 11.315895 20 C 4.742329 4.252075 3.527527 4.469673 11.386064 21 C 5.768781 4.327200 3.756161 2.409081 9.969748 22 C 7.076916 5.392228 5.045133 1.301699 8.892142 23 C 9.189188 7.257059 7.183350 2.307271 7.781957 24 C 9.291983 7.566261 7.256621 1.377066 6.880183 25 C 10.617030 8.979340 8.586333 2.459745 5.404351 26 C 11.798373 10.040927 9.746103 3.737728 4.845919 27 C 13.030433 11.342587 10.983395 4.877342 3.522990 28 C 13.199933 11.689168 11.193529 5.074864 2.609860 29 C 12.164228 10.800613 10.207939 4.229797 3.523504 30 C 10.838819 9.427160 8.867494 2.846080 4.846649 31 C 14.557417 13.095167 12.564423 6.476882 1.174410 32 H 2.151203 2.100232 3.131404 8.554176 16.161322 33 H 2.151206 3.228120 2.128580 7.333857 14.530486 34 H 5.846696 4.195072 4.457330 4.075988 11.155001 35 H 7.380925 6.887785 6.570520 5.490006 10.833035 36 H 6.016127 4.873232 4.029907 2.575675 9.748343 37 H 10.051036 8.035879 8.076458 3.350269 7.744553 38 H 11.845977 9.957099 9.790613 4.092197 5.646409 39 H 13.941942 12.180723 11.882695 5.839590 3.503596 40 H 12.476703 11.273206 10.585766 4.862325 3.504630 41 H 10.060085 8.801234 8.147475 2.479944 5.661787 42 H 3.934481 3.308134 2.069383 4.966179 12.183055 43 H 4.156222 2.791530 2.085155 5.149733 12.524905 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480956 2.536727 0.000000 14 C 4.054164 3.611945 1.517844 0.000000 15 C 4.643434 4.111832 2.696247 1.578183 0.000000 16 C 5.018707 5.024004 3.890467 2.589631 1.476065 17 C 5.721263 5.707137 4.983678 3.826479 2.448049 18 C 6.284788 5.839538 5.305621 4.376436 2.812225 19 C 5.786455 4.939491 4.521241 3.907073 2.443125 20 C 4.862871 3.893815 3.188281 2.690086 1.466989 21 C 5.469280 4.784376 2.599352 1.466892 1.586848 22 C 6.605626 6.170756 3.887939 2.619233 2.680105 23 C 8.505081 8.403919 6.089693 4.792493 4.887714 24 C 8.791200 8.374697 6.050691 4.834488 4.713875 25 C 10.188619 9.645405 7.335973 6.189583 5.939383 26 C 11.279548 10.864663 8.501326 7.333459 7.179520 27 C 12.569147 12.057081 9.711822 8.584779 8.345514 28 C 12.872212 12.164294 9.905885 8.852143 8.465085 29 C 11.937585 11.096546 8.933212 7.939033 7.451037 30 C 10.574411 9.793333 7.604476 6.569489 6.121895 31 C 14.267466 13.500779 11.267967 10.247406 9.819455 32 H 1.080246 3.137530 4.463054 4.870488 5.410033 33 H 3.151430 1.079548 2.875819 4.061174 4.422687 34 H 5.108438 5.453269 4.159772 2.758256 2.217398 35 H 7.335341 6.886148 6.353185 5.387860 3.813749 36 H 5.941152 4.879547 2.757122 2.175031 2.211892 37 H 9.280052 9.328507 7.031466 5.733281 5.865842 38 H 11.216793 10.979380 8.587305 7.388065 7.377978 39 H 13.423427 12.993730 10.617339 9.476412 9.294701 40 H 12.358506 11.375226 9.326948 8.418990 7.830590 41 H 9.895392 8.986698 6.909062 5.948538 5.393716 42 H 4.146820 2.666902 1.086033 2.177922 2.916998 43 H 3.904017 3.176421 1.092792 2.119449 3.567904 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412414 1.445833 0.000000 19 C 2.785171 2.390193 1.354048 0.000000 20 C 2.439415 2.727572 2.345784 1.339300 0.000000 21 C 2.639357 3.742496 4.076533 3.661165 2.644222 22 C 3.099014 4.148839 4.668511 4.602319 3.857240 23 C 4.749344 5.610022 6.343108 6.641855 6.123271 24 C 4.811729 5.548581 5.977058 6.152942 5.720065 25 C 6.044492 6.595772 6.832284 7.030562 6.760055 26 C 7.159302 7.710369 8.056305 8.351691 8.087709 27 C 8.346115 8.785325 8.996856 9.293548 9.132042 28 C 8.576406 8.897682 8.882406 9.098573 9.044627 29 C 7.680788 7.961524 7.797719 7.910357 7.887124 30 C 6.374179 6.760373 6.696850 6.786830 6.657419 31 C 9.931910 10.176469 10.075737 10.295396 10.316525 32 H 5.543369 6.167397 6.856893 6.517765 5.703054 33 H 5.509410 6.107749 5.994814 4.913593 3.917506 34 H 1.082045 2.112300 3.396606 3.867140 3.430166 35 H 3.310437 2.180531 1.088827 2.160926 3.326604 36 H 3.477933 4.396228 4.395576 3.717322 2.708236 37 H 5.579930 6.385883 7.205919 7.610163 7.134751 38 H 7.260479 7.901130 8.426647 8.776777 8.433031 39 H 9.230221 9.678988 9.961408 10.309266 10.139914 40 H 8.139959 8.317126 7.966806 8.002849 8.076047 41 H 5.784445 6.131289 5.913314 5.877486 5.767939 42 H 4.309705 5.251603 5.279854 4.283542 2.976653 43 H 4.675587 5.871653 6.293827 5.559931 4.225010 21 22 23 24 25 21 C 0.000000 22 C 1.477316 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612497 2.217149 1.367517 0.000000 25 C 4.864854 3.588929 2.539670 1.475983 0.000000 26 C 6.094393 4.721501 3.028002 2.508417 1.400610 27 C 7.280138 5.974209 4.409509 3.779673 2.421946 28 C 7.451660 6.309565 5.209375 4.270346 2.794491 29 C 6.492420 5.521900 4.951037 3.765559 2.422124 30 C 5.132615 4.136951 3.769010 2.486387 1.400047 31 C 8.830041 7.727740 6.620714 5.705781 4.229941 32 H 6.294401 7.318678 9.048319 9.453553 10.878933 33 H 5.001327 6.454703 8.791444 8.601482 9.777353 34 H 2.953138 3.062938 4.299113 4.664460 5.989629 35 H 4.927746 5.331596 6.760877 6.310539 6.977667 36 H 1.085129 2.130247 4.480419 3.913855 4.952702 37 H 4.931735 3.482763 1.080095 2.211493 2.943730 38 H 6.289549 4.841201 2.736544 2.738314 2.162821 39 H 8.221038 6.865566 5.070285 4.653193 3.404456 40 H 6.953047 6.157442 5.890481 4.632891 3.404763 41 H 4.483840 3.744179 4.036291 2.679338 2.147718 42 H 2.759130 4.154216 6.486014 6.218718 7.372010 43 H 3.083986 4.121040 6.096929 6.160461 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788397 2.425784 1.399083 0.000000 30 C 2.413169 2.788077 2.407809 1.386074 0.000000 31 C 3.720135 2.454029 1.435450 2.454275 3.720591 32 H 11.912365 13.227600 13.598257 12.713222 11.340816 33 H 11.050052 12.174183 12.166946 11.030410 9.782433 34 H 6.959880 8.219690 8.624146 7.873378 6.548101 35 H 8.154478 8.974855 8.769271 7.695047 6.726617 36 H 6.256190 7.325988 7.326938 6.256383 4.968462 37 H 2.921786 4.252287 5.282931 5.304742 4.305371 38 H 1.084245 2.131018 3.384519 3.872483 3.402052 39 H 2.146624 1.083921 2.157518 3.407778 3.871984 40 H 3.872437 3.407941 2.156919 1.084046 2.147467 41 H 3.392707 3.871347 3.392071 2.144439 1.083302 42 H 8.614313 9.736316 9.782171 8.714025 7.445945 43 H 8.520952 9.748983 10.031536 9.147985 7.830051 31 32 33 34 35 31 C 0.000000 32 H 15.005978 0.000000 33 H 13.455651 4.167122 0.000000 34 H 10.011144 5.501680 6.078687 0.000000 35 H 9.872464 7.869103 6.988765 4.191416 0.000000 36 H 8.645167 6.864075 4.862230 3.962561 5.183399 37 H 6.622819 9.745152 9.769909 5.003958 7.564050 38 H 4.583029 11.781213 11.258137 6.901539 8.593460 39 H 2.675869 14.044962 13.147236 9.023327 9.926124 40 H 2.676414 13.175175 11.215336 8.456443 7.787135 41 H 4.595968 10.706245 8.909387 6.113882 5.974282 42 H 11.090994 5.195934 2.573496 4.785737 6.274869 43 H 11.396445 4.810362 3.531535 4.753165 7.328275 36 37 38 39 40 36 H 0.000000 37 H 5.552371 0.000000 38 H 6.594125 2.277241 0.000000 39 H 8.315504 4.705025 2.453555 0.000000 40 H 6.586929 6.322634 4.956495 4.303143 0.000000 41 H 4.190037 4.777976 4.296352 4.955256 2.475170 42 H 2.491968 7.491355 8.827269 10.691438 8.992647 43 H 3.229516 6.972711 8.524209 10.600603 9.604800 41 42 43 41 H 0.000000 42 H 6.652368 0.000000 43 H 7.230341 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257417 0.0643143 0.0619434 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3964975148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3623547696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000086 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2843. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2862 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2931 1786. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452164 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003444 -0.000006916 0.000027763 2 9 0.000003692 -0.000000491 0.000000248 3 9 -0.000004094 -0.000000310 -0.000000525 4 8 0.000002723 -0.000000138 0.000004050 5 1 -0.000001011 0.000000452 -0.000002709 6 7 -0.000000101 0.000002434 0.000001006 7 7 -0.000006825 0.000004877 0.000000600 8 7 0.000003722 -0.000003342 0.000001161 9 7 -0.000005327 0.000012038 -0.000003071 10 7 0.009140956 -0.013148752 -0.029212420 11 6 -0.000000102 0.000001451 0.000000175 12 6 0.000004568 0.000000426 -0.000000419 13 6 0.000003428 -0.000000963 0.000005866 14 6 -0.000015526 0.000000268 -0.000023190 15 6 0.000001400 0.000008652 0.000023340 16 6 -0.000002023 -0.000003634 -0.000003513 17 6 -0.000001422 -0.000004648 -0.000004089 18 6 -0.000001378 0.000003397 -0.000001071 19 6 -0.000001860 -0.000007660 -0.000001609 20 6 0.000001104 0.000009840 -0.000001451 21 6 0.000009723 -0.000005933 0.000002521 22 6 -0.000007899 0.000024640 0.000021953 23 6 -0.000006150 -0.000018103 -0.000009703 24 6 0.000010639 0.000022154 0.000010051 25 6 0.000017563 -0.000033783 -0.000074895 26 6 -0.000043538 -0.000005515 0.000130604 27 6 -0.000044434 -0.000357356 -0.000054374 28 6 -0.000227223 0.000319320 0.000721636 29 6 0.000142297 0.000218596 -0.000256027 30 6 -0.000024634 0.000097340 0.000087778 31 6 -0.008946863 0.012864015 0.028587901 32 1 0.000000980 0.000001384 -0.000000026 33 1 -0.000000638 0.000002318 -0.000000124 34 1 -0.000001606 0.000000074 0.000003976 35 1 -0.000000873 -0.000002230 0.000002909 36 1 0.000007457 -0.000007661 0.000002755 37 1 -0.000000538 -0.000003839 -0.000000991 38 1 -0.000002451 0.000008817 0.000016292 39 1 0.000006000 0.000001785 -0.000009997 40 1 -0.000001981 -0.000011563 -0.000005299 41 1 -0.000003329 0.000006022 0.000013228 42 1 -0.000006201 0.000005120 -0.000003392 43 1 0.000005217 0.000007418 0.000003082 ------------------------------------------------------------------- Cartesian Forces: Max 0.029212420 RMS 0.004104828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313439 RMS 0.002169236 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29226 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98234 R22 2.77202 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00001 0.00001 2.78936 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77221 R25 2.99871 -0.00001 0.00000 -0.00001 -0.00001 2.99870 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A7 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92391 -0.00001 0.00000 -0.00001 -0.00001 1.92391 A16 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A17 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11374 0.00000 0.00000 0.00001 0.00001 2.11374 A25 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A26 2.02324 -0.00000 0.00000 -0.00001 -0.00001 2.02324 A27 2.16540 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A30 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02665 0.00000 0.00000 0.00001 0.00001 2.02666 A46 2.12876 -0.00001 0.00000 -0.00001 -0.00001 2.12876 A47 1.92574 0.00000 0.00000 0.00000 0.00000 1.92574 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94703 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19522 -0.00001 0.00000 -0.00002 -0.00002 2.19521 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08824 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12367 -0.00000 0.00000 -0.00000 -0.00000 3.12367 D5 -0.84842 -0.00000 0.00000 -0.00001 -0.00001 -0.84842 D6 1.67870 0.00000 0.00000 0.00000 0.00000 1.67871 D7 2.90062 -0.00000 0.00000 -0.00000 -0.00000 2.90062 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11749 -0.00000 0.00000 -0.00000 -0.00000 3.11749 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11919 D19 0.02075 0.00000 0.00000 0.00000 0.00000 0.02075 D20 -0.84270 0.00001 0.00000 0.00001 0.00001 -0.84269 D21 -2.99717 0.00001 0.00000 0.00001 0.00001 -2.99716 D22 1.21310 0.00001 0.00000 0.00001 0.00001 1.21311 D23 2.26998 0.00000 0.00000 0.00001 0.00001 2.26998 D24 0.11551 0.00000 0.00000 0.00001 0.00001 0.11552 D25 -1.95740 0.00000 0.00000 0.00000 0.00000 -1.95740 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13046 0.00000 0.00000 0.00000 0.00000 -3.13045 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17851 -0.00000 0.00000 -0.00000 -0.00000 1.17851 D31 -1.30540 -0.00000 0.00000 -0.00001 -0.00001 -1.30540 D32 -2.61139 -0.00000 0.00000 -0.00000 -0.00000 -2.61140 D33 -2.99296 -0.00000 0.00000 -0.00000 -0.00000 -2.99296 D34 0.80632 -0.00000 0.00000 -0.00001 -0.00001 0.80631 D35 -0.49968 -0.00000 0.00000 -0.00001 -0.00001 -0.49968 D36 -0.89586 -0.00000 0.00000 -0.00000 -0.00000 -0.89586 D37 2.90342 -0.00000 0.00000 -0.00001 -0.00001 2.90342 D38 1.59743 -0.00000 0.00000 -0.00000 -0.00000 1.59742 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03291 D40 -2.58420 -0.00000 0.00000 -0.00000 -0.00000 -2.58420 D41 2.44129 0.00000 0.00000 0.00000 0.00000 2.44129 D42 -0.11001 0.00000 0.00000 0.00000 0.00000 -0.11001 D43 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D44 2.67907 -0.00000 0.00000 -0.00000 -0.00000 2.67907 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87294 0.00000 0.00000 0.00000 0.00000 -2.87293 D48 0.28464 0.00000 0.00000 0.00000 0.00000 0.28464 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90590 0.00000 0.00000 0.00000 0.00000 2.90590 D51 2.31273 0.00000 0.00000 0.00000 0.00000 2.31273 D52 -0.81288 0.00000 0.00000 0.00001 0.00001 -0.81288 D53 0.01619 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D54 3.06262 -0.00000 0.00000 -0.00000 -0.00000 3.06261 D55 -2.55523 0.00000 0.00000 0.00000 0.00000 -2.55523 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16961 0.00000 0.00000 0.00000 0.00000 1.16962 D58 -2.06714 -0.00000 0.00000 -0.00000 -0.00000 -2.06714 D59 -0.23753 0.00000 0.00000 0.00000 0.00000 -0.23752 D60 -2.57427 -0.00000 0.00000 -0.00000 -0.00000 -2.57427 D61 2.28061 0.00000 0.00000 0.00001 0.00001 2.28062 D62 -0.05613 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20731 -0.00000 0.00000 -0.00000 -0.00000 -0.20731 D65 -0.02926 -0.00000 0.00000 -0.00000 -0.00000 -0.02926 D66 2.91813 -0.00000 0.00000 -0.00000 -0.00000 2.91813 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45765 0.00000 0.00000 0.00000 0.00000 0.45765 D69 0.48156 0.00000 0.00000 0.00000 0.00000 0.48156 D70 -2.49328 0.00000 0.00000 0.00000 0.00000 -2.49327 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71504 -0.00000 0.00000 -0.00000 -0.00000 2.71504 D73 2.79702 -0.00000 0.00000 -0.00000 -0.00000 2.79702 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05480 0.00001 0.00000 0.00002 0.00002 -0.05479 D76 3.07021 0.00001 0.00000 0.00002 0.00002 3.07023 D77 1.28250 0.00001 0.00000 0.00001 0.00001 1.28251 D78 -1.87567 0.00001 0.00000 0.00001 0.00001 -1.87566 D79 -2.67249 0.00001 0.00000 0.00002 0.00002 -2.67247 D80 0.45253 0.00001 0.00000 0.00002 0.00002 0.45255 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D83 -3.12274 0.00000 0.00000 0.00000 0.00000 -3.12274 D84 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D85 -2.95919 0.00001 0.00000 0.00001 0.00001 -2.95918 D86 0.18302 0.00001 0.00000 0.00001 0.00001 0.18303 D87 0.19258 0.00001 0.00000 0.00001 0.00001 0.19259 D88 -2.94840 0.00001 0.00000 0.00001 0.00001 -2.94838 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02123 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00874 0.00000 0.00000 0.00000 0.00000 0.00875 D92 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044216 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724132 5.242665 7.313693 2 9 0 -1.080032 8.009340 3.878082 3 9 0 3.941405 9.709853 4.072384 4 8 0 3.115375 5.632734 4.851838 5 1 0 3.284492 5.417895 3.912805 6 7 0 5.204075 7.490423 0.929444 7 7 0 4.350948 6.050354 2.436067 8 7 0 4.957137 7.086334 3.063972 9 7 0 2.066469 7.505402 8.474831 10 7 0 -0.530903 9.405825 15.366740 11 6 0 4.523027 6.341688 1.159228 12 6 0 5.454762 7.932146 2.151323 13 6 0 4.960969 7.155581 4.515239 14 6 0 3.562888 6.916850 5.055818 15 6 0 2.448619 8.029914 4.955023 16 6 0 1.092498 7.556466 4.615086 17 6 0 0.153105 8.430333 4.204541 18 6 0 0.393240 9.849292 4.343563 19 6 0 1.682375 10.263179 4.327134 20 6 0 2.690783 9.393801 4.472082 21 6 0 3.117736 7.538849 6.307506 22 6 0 2.336584 6.872692 7.369804 23 6 0 1.064579 5.466831 8.879878 24 6 0 1.344893 6.721175 9.346952 25 6 0 0.942654 7.282482 10.651374 26 6 0 0.401770 6.472445 11.657960 27 6 0 0.018211 7.014569 12.873846 28 6 0 0.177898 8.386558 13.101848 29 6 0 0.723668 9.205731 12.107318 30 6 0 1.101548 8.652208 10.894167 31 6 0 -0.215791 8.952787 14.360136 32 1 0 4.144374 5.702258 0.375211 33 1 0 5.979102 8.837737 2.416645 34 1 0 0.857178 6.504886 4.713203 35 1 0 -0.448148 10.486547 4.610984 36 1 0 3.762152 8.312514 6.712075 37 1 0 0.506543 4.674756 9.357186 38 1 0 0.285925 5.405682 11.502517 39 1 0 -0.398373 6.380124 13.647670 40 1 0 0.847969 10.267688 12.286018 41 1 0 1.524396 9.280407 10.119507 42 1 0 5.360568 8.121502 4.809829 43 1 0 5.604198 6.365492 4.910474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226973 0.000000 3 F 5.947953 5.305123 0.000000 4 O 2.854548 4.919136 4.232348 0.000000 5 H 3.745860 5.076008 4.344871 0.978028 0.000000 6 N 7.610589 6.960873 4.049480 4.816519 4.108603 7 N 5.598550 5.950847 4.029541 2.745359 1.928235 8 N 5.649032 6.161341 2.988555 2.949831 2.510368 9 N 2.566207 5.593257 5.268446 4.211077 5.162688 10 N 9.341769 11.586241 12.151396 11.751371 12.714301 11 C 6.849752 6.447287 4.491025 4.014906 3.157459 12 C 6.913824 6.759526 3.023404 4.248859 3.759567 13 C 4.686972 6.134213 2.785667 2.416314 2.488584 14 C 3.358856 4.912973 2.985177 1.375074 1.905479 15 C 3.722493 3.689391 2.414468 2.490317 2.933861 16 C 3.610417 2.338409 3.612184 2.801576 3.141898 17 C 4.721883 1.343294 4.000731 4.125603 4.354937 18 C 5.640387 2.402630 3.561243 5.044574 5.308688 19 C 5.841818 3.593373 2.339718 4.875430 5.120080 20 C 5.122606 4.060618 1.350444 3.803960 4.058707 21 C 2.868275 4.872856 3.222958 2.398385 3.203256 22 C 1.742192 5.015711 4.636584 2.912759 3.868567 23 C 1.714116 6.006802 7.027898 4.523096 5.440792 24 C 2.542431 6.119491 6.595084 4.952309 5.915280 25 C 3.988944 7.106129 7.626778 6.409135 7.373547 26 C 4.704642 8.067483 8.975009 7.375098 8.331242 27 C 6.079894 9.116988 10.006085 8.709449 9.670481 28 C 6.765918 9.316788 9.871489 9.180141 10.144082 29 C 6.299656 8.509114 8.669955 8.433775 9.383793 30 C 4.983211 7.375501 7.464591 7.048579 7.997840 31 C 8.196381 10.559851 11.121747 10.607881 11.571264 32 H 7.362834 6.699787 5.456291 4.593894 3.651689 33 H 7.416899 7.256267 2.766636 4.939953 4.603774 34 H 3.017840 2.591060 4.493876 2.424732 2.777416 35 H 6.286632 2.659508 4.490157 6.026293 6.333347 36 H 3.733555 5.618735 2.992099 3.325661 4.054983 37 H 2.445590 6.607363 8.067193 5.293571 6.157154 38 H 4.431846 8.171712 9.332485 7.231104 8.160593 39 H 6.776290 9.927933 11.027550 9.501141 10.452606 40 H 7.123379 8.916878 8.794561 9.049363 9.978368 41 H 4.920959 6.881427 6.526411 6.601898 7.519313 42 H 5.270740 6.508614 2.254043 3.352106 3.524802 43 H 4.700118 6.960388 3.827797 2.595112 2.697094 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171761 6.618360 6.148901 0.000000 10 N 15.652293 14.223008 13.669555 7.606336 0.000000 11 C 1.355072 1.320910 2.090694 7.804291 15.387805 12 C 1.323236 2.200142 1.340133 7.186751 14.582426 13 C 3.609591 2.432408 1.452923 4.917202 12.368481 14 C 4.477661 2.869661 2.437234 3.778268 11.369662 15 C 4.908042 3.725944 3.280103 3.579134 10.916709 16 C 5.522082 4.199285 4.190753 3.981063 11.029670 17 C 6.092782 5.139425 5.117221 4.769889 11.225602 18 C 6.353314 5.808091 5.486387 5.035961 11.070733 19 C 5.624486 5.333415 4.734130 4.995624 11.291880 20 C 4.742338 4.252075 3.527539 4.469656 11.361029 21 C 5.768771 4.327179 3.756152 2.409062 9.943233 22 C 7.076888 5.392186 5.045110 1.301679 8.865113 23 C 9.189111 7.256957 7.183283 2.307297 7.755038 24 C 9.291904 7.566156 7.256548 1.377055 6.853014 25 C 10.616915 8.979192 8.586223 2.459673 5.377233 26 C 11.798283 10.040791 9.746018 3.737717 4.819714 27 C 13.030287 11.342379 10.983249 4.877254 3.497736 28 C 13.199733 11.688930 11.193331 5.074684 2.582836 29 C 12.163931 10.800309 10.207655 4.229562 3.498259 30 C 10.838643 9.426967 8.867327 2.845948 4.820451 31 C 14.556680 13.094374 12.563683 6.476144 1.147951 32 H 2.151204 2.100231 3.131403 8.554114 16.134453 33 H 2.151206 3.228121 2.128581 7.333856 14.505442 34 H 5.846677 4.195042 4.457321 4.075937 11.128345 35 H 7.380930 6.887772 6.570525 5.489977 10.810231 36 H 6.016129 4.873222 4.029909 2.575670 9.722596 37 H 10.050952 8.035771 8.076388 3.350295 7.718422 38 H 11.845853 9.956934 9.790498 4.092193 5.621439 39 H 13.941789 12.180511 11.882545 5.839517 3.482475 40 H 12.476404 11.272902 10.585481 4.862110 3.483524 41 H 10.059888 8.801016 8.147284 2.479806 5.636793 42 H 3.934481 3.308132 2.069383 4.966176 12.157601 43 H 4.156221 2.791530 2.085155 5.149714 12.498663 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480952 2.536727 0.000000 14 C 4.054146 3.611939 1.517844 0.000000 15 C 4.643419 4.111835 2.696251 1.578184 0.000000 16 C 5.018683 5.024003 3.890469 2.589629 1.476067 17 C 5.721240 5.707141 4.983682 3.826477 2.448049 18 C 6.284777 5.839552 5.305629 4.376436 2.812224 19 C 5.786452 4.939511 4.521253 3.907074 2.443123 20 C 4.862871 3.893832 3.188296 2.690093 1.466992 21 C 5.469261 4.784373 2.599351 1.466890 1.586844 22 C 6.605586 6.170739 3.887926 2.619218 2.680090 23 C 8.504979 8.403864 6.089647 4.792445 4.887683 24 C 8.791097 8.374637 6.050634 4.834420 4.713814 25 C 10.188474 9.645312 7.335878 6.189471 5.939276 26 C 11.279417 10.864603 8.501261 7.333378 7.179461 27 C 12.568946 12.056970 9.711696 8.584628 8.345391 28 C 12.871978 12.164118 9.905702 8.851937 8.464876 29 C 11.937276 11.096265 8.932945 7.938753 7.450727 30 C 10.574217 9.793175 7.604324 6.569321 6.121706 31 C 14.266682 13.500073 11.267244 10.246647 9.818702 32 H 1.080246 3.137530 4.463049 4.870467 5.410014 33 H 3.151430 1.079548 2.875820 4.061174 4.422698 34 H 5.108407 5.453263 4.159771 2.758254 2.217402 35 H 7.335330 6.886163 6.353192 5.387859 3.813748 36 H 5.941145 4.879556 2.757126 2.175033 2.211891 37 H 9.279942 9.328447 7.031419 5.733236 5.865814 38 H 11.216629 10.979286 8.587213 7.387965 7.377907 39 H 13.423220 12.993612 10.617211 9.476264 9.294583 40 H 12.358196 11.374944 9.326682 8.418711 7.830275 41 H 9.895173 8.986519 6.908888 5.948343 5.393497 42 H 4.146819 2.666905 1.086032 2.177923 2.917004 43 H 3.904017 3.176421 1.092792 2.119450 3.567907 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412414 1.445834 0.000000 19 C 2.785169 2.390192 1.354046 0.000000 20 C 2.439419 2.727574 2.345782 1.339297 0.000000 21 C 2.639353 3.742492 4.076531 3.661162 2.644224 22 C 3.098995 4.148822 4.668498 4.602308 3.857233 23 C 4.749295 5.609983 6.343093 6.641845 6.123259 24 C 4.811649 5.548511 5.977011 6.152907 5.720027 25 C 6.044360 6.595651 6.832192 7.030487 6.759976 26 C 7.159209 7.710293 8.056276 8.351684 8.087691 27 C 8.345948 8.785183 8.996779 9.293503 9.131978 28 C 8.576169 8.897450 8.882203 9.098394 9.044446 29 C 7.680472 7.961198 7.797388 7.910031 7.886809 30 C 6.373977 6.760168 6.696650 6.786642 6.657237 31 C 9.931129 10.175714 10.075037 10.294721 10.315827 32 H 5.543336 6.167365 6.856873 6.517755 5.703049 33 H 5.509419 6.107765 5.994840 4.913626 3.917533 34 H 1.082045 2.112298 3.396605 3.867139 3.430172 35 H 3.310436 2.180531 1.088826 2.160924 3.326602 36 H 3.477934 4.396229 4.395578 3.717326 2.708244 37 H 5.579884 6.385846 7.205906 7.610156 7.134741 38 H 7.260381 7.901051 8.426613 8.776757 8.432998 39 H 9.230062 9.678852 9.961335 10.309220 10.139850 40 H 8.139638 8.316789 7.966457 8.002506 8.075720 41 H 5.784215 6.131059 5.913093 5.877277 5.767732 42 H 4.309711 5.251611 5.279868 4.283558 2.976670 43 H 4.675586 5.871654 6.293833 5.559941 4.225024 21 22 23 24 25 21 C 0.000000 22 C 1.477309 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612450 2.217098 1.367521 0.000000 25 C 4.864760 3.588825 2.539617 1.475933 0.000000 26 C 6.094345 4.721438 3.027923 2.508407 1.400689 27 C 7.280023 5.974065 4.409326 3.779569 2.421932 28 C 7.451465 6.309361 5.209227 4.270201 2.794397 29 C 6.492140 5.521649 4.950956 3.765443 2.422109 30 C 5.132450 4.136801 3.769000 2.486359 1.400123 31 C 8.829296 7.726975 6.620005 5.705071 4.229282 32 H 6.294377 7.318631 9.048200 9.453435 10.878770 33 H 5.001333 6.454699 8.791412 8.601447 9.777290 34 H 2.953135 3.062916 4.299041 4.664362 5.989477 35 H 4.927742 5.331583 6.760869 6.310500 6.977583 36 H 1.085129 2.130244 4.480421 3.913831 4.952636 37 H 4.931724 3.482765 1.080097 2.211507 2.943697 38 H 6.289490 4.841139 2.736472 2.738319 2.162895 39 H 8.220929 6.865436 5.070126 4.653113 3.404467 40 H 6.952770 6.157201 5.890411 4.632795 3.404773 41 H 4.483648 3.744009 4.036269 2.679315 2.147791 42 H 2.759133 4.154212 6.485992 6.218685 7.371944 43 H 3.083984 4.121026 6.096876 6.160400 7.451764 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788618 2.426196 1.399285 0.000000 30 C 2.413387 2.788299 2.407811 1.385971 0.000000 31 C 3.719574 2.453671 1.434885 2.453925 3.720036 32 H 11.912208 13.227367 13.598003 12.712903 11.340610 33 H 11.050029 12.174121 12.166803 11.030148 9.782297 34 H 6.959748 8.219473 8.623890 7.873076 6.547902 35 H 8.154462 8.974799 8.769074 7.694717 6.726421 36 H 6.256180 7.325925 7.326770 6.256106 4.968309 37 H 2.921682 4.252068 5.282800 5.304724 4.305400 38 H 1.084235 2.130899 3.384546 3.872696 3.402244 39 H 2.146555 1.083912 2.157728 3.408183 3.872197 40 H 3.872649 3.408346 2.157133 1.084037 2.147400 41 H 3.392900 3.871563 3.392106 2.144327 1.083297 42 H 8.614288 9.736243 9.782019 8.713767 7.445808 43 H 8.520872 9.748837 10.031353 9.147737 7.829911 31 32 33 34 35 31 C 0.000000 32 H 15.005169 0.000000 33 H 13.454996 4.167123 0.000000 34 H 10.010334 5.501640 6.078691 0.000000 35 H 9.871796 7.869082 6.988794 4.191414 0.000000 36 H 8.644467 6.864064 4.862247 3.962560 5.183400 37 H 6.622146 9.745022 9.769873 5.003888 7.564046 38 H 4.582538 11.781024 11.258079 6.901403 8.593444 39 H 2.675731 14.044722 13.147166 9.023118 9.926071 40 H 2.676287 13.174854 11.215071 8.456139 7.786782 41 H 4.595489 10.706014 8.909234 6.113658 5.974071 42 H 11.090318 5.195932 2.573501 4.785739 6.274883 43 H 11.395721 4.810362 3.531534 4.753161 7.328279 36 37 38 39 40 36 H 0.000000 37 H 5.552376 0.000000 38 H 6.594100 2.277140 0.000000 39 H 8.315442 4.704828 2.453463 0.000000 40 H 6.586654 6.322619 4.956699 4.303558 0.000000 41 H 4.189864 4.777988 4.296512 4.955463 2.475086 42 H 2.491979 7.491333 8.827216 10.691362 8.992389 43 H 3.229519 6.972655 8.524100 10.600455 9.604556 41 42 43 41 H 0.000000 42 H 6.652214 0.000000 43 H 7.230182 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258241 0.0643714 0.0619959 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2682965118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2341435212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1191 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2430 2002. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464434 A.U. after 11 cycles NFock= 11 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 0.000023719 -0.000001168 -0.000016941 2 9 -0.000003406 -0.000002764 -0.000001888 3 9 0.000000797 0.000001630 -0.000001347 4 8 0.000007092 -0.000001424 -0.000004808 5 1 -0.000001189 0.000003026 0.000000990 6 7 -0.000000671 0.000002046 -0.000001063 7 7 -0.000004961 0.000006238 -0.000001457 8 7 0.000005735 -0.000003325 -0.000000939 9 7 -0.000004817 -0.000006895 -0.000001941 10 7 -0.008290882 0.011920973 0.026488797 11 6 0.000000469 0.000002211 -0.000000396 12 6 0.000003812 -0.000001163 0.000000767 13 6 -0.000000346 -0.000000447 0.000006206 14 6 -0.000013845 0.000000420 -0.000014444 15 6 -0.000002715 0.000018148 0.000012490 16 6 0.000004073 -0.000001872 -0.000004168 17 6 0.000003084 0.000001333 -0.000001232 18 6 -0.000003317 -0.000002412 -0.000001431 19 6 -0.000002067 0.000003669 -0.000001106 20 6 -0.000002364 -0.000006892 0.000000191 21 6 0.000011261 -0.000013186 0.000001119 22 6 -0.000003446 -0.000014556 -0.000022890 23 6 -0.000002160 0.000018766 0.000003771 24 6 -0.000003746 -0.000023369 -0.000006849 25 6 -0.000019639 0.000030275 0.000066183 26 6 0.000056137 -0.000000395 -0.000112340 27 6 0.000038068 0.000321854 0.000048153 28 6 0.000205681 -0.000292416 -0.000654213 29 6 -0.000129004 -0.000200412 0.000232922 30 6 0.000005093 -0.000086732 -0.000085764 31 6 0.008112301 -0.011669681 -0.025921910 32 1 0.000000992 0.000001382 -0.000000188 33 1 -0.000000689 0.000002316 0.000000062 34 1 -0.000000400 0.000000270 0.000006258 35 1 -0.000001676 -0.000001476 0.000002012 36 1 0.000008474 -0.000005915 -0.000000005 37 1 0.000000841 0.000002844 -0.000000353 38 1 0.000006515 -0.000010722 -0.000014528 39 1 -0.000003069 -0.000005073 0.000009406 40 1 -0.000001530 0.000008701 0.000004902 41 1 0.000003104 -0.000006812 -0.000011181 42 1 -0.000006605 0.000005834 -0.000003579 43 1 0.000005293 0.000007169 0.000002733 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488797 RMS 0.003722191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208087 RMS 0.001967028 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98234 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77202 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99870 0.00000 0.00000 0.00001 0.00001 2.99871 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86637 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09512 0.00000 0.00000 0.00001 0.00001 2.09513 A7 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92391 0.00001 0.00000 0.00001 0.00001 1.92392 A16 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00355 0.00000 0.00000 0.00000 0.00000 2.00356 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A25 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A26 2.02324 0.00000 0.00000 0.00000 0.00000 2.02324 A27 2.16541 -0.00000 0.00000 -0.00001 -0.00001 2.16540 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A30 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16492 A40 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02666 -0.00000 0.00000 -0.00001 -0.00001 2.02665 A46 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A47 1.92574 -0.00000 0.00000 -0.00000 -0.00000 1.92574 A48 1.94703 -0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19521 0.00001 0.00000 0.00002 0.00002 2.19522 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08824 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00655 D2 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12367 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D5 -0.84842 -0.00000 0.00000 -0.00000 -0.00000 -0.84842 D6 1.67871 -0.00000 0.00000 -0.00000 -0.00000 1.67870 D7 2.90062 0.00000 0.00000 0.00000 0.00000 2.90062 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11749 -0.00000 0.00000 -0.00000 -0.00000 3.11749 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D19 0.02075 0.00000 0.00000 0.00000 0.00000 0.02075 D20 -0.84269 0.00000 0.00000 0.00001 0.00001 -0.84268 D21 -2.99716 0.00001 0.00000 0.00001 0.00001 -2.99715 D22 1.21311 0.00001 0.00000 0.00001 0.00001 1.21312 D23 2.26998 0.00000 0.00000 0.00000 0.00000 2.26999 D24 0.11552 0.00000 0.00000 0.00001 0.00001 0.11552 D25 -1.95740 0.00000 0.00000 0.00001 0.00001 -1.95739 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13045 0.00000 0.00000 0.00000 0.00000 -3.13045 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17851 -0.00000 0.00000 -0.00000 -0.00000 1.17851 D31 -1.30540 -0.00000 0.00000 -0.00000 -0.00000 -1.30541 D32 -2.61140 -0.00000 0.00000 -0.00000 -0.00000 -2.61140 D33 -2.99296 -0.00000 0.00000 -0.00000 -0.00000 -2.99296 D34 0.80631 -0.00000 0.00000 -0.00000 -0.00000 0.80631 D35 -0.49968 -0.00000 0.00000 -0.00000 -0.00000 -0.49969 D36 -0.89586 -0.00000 0.00000 -0.00000 -0.00000 -0.89586 D37 2.90342 -0.00000 0.00000 -0.00001 -0.00001 2.90341 D38 1.59742 -0.00000 0.00000 -0.00000 -0.00000 1.59742 D39 -0.03291 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58420 0.00000 0.00000 0.00001 0.00001 -2.58420 D41 2.44129 0.00000 0.00000 0.00001 0.00001 2.44130 D42 -0.11001 0.00001 0.00000 0.00001 0.00001 -0.11000 D43 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08221 D44 2.67907 -0.00000 0.00000 -0.00000 -0.00000 2.67907 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87293 0.00000 0.00000 0.00001 0.00001 -2.87293 D48 0.28464 0.00000 0.00000 0.00001 0.00001 0.28465 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90590 0.00000 0.00000 0.00000 0.00000 2.90591 D51 2.31273 0.00000 0.00000 0.00000 0.00000 2.31274 D52 -0.81288 0.00000 0.00000 0.00000 0.00000 -0.81287 D53 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D54 3.06261 -0.00000 0.00000 -0.00000 -0.00000 3.06261 D55 -2.55523 0.00000 0.00000 0.00000 0.00000 -2.55522 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16962 -0.00000 0.00000 -0.00000 -0.00000 1.16962 D58 -2.06714 -0.00000 0.00000 -0.00000 -0.00000 -2.06714 D59 -0.23752 -0.00000 0.00000 -0.00001 -0.00001 -0.23753 D60 -2.57427 -0.00000 0.00000 -0.00000 -0.00000 -2.57427 D61 2.28062 -0.00000 0.00000 -0.00000 -0.00000 2.28062 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20731 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02926 -0.00000 0.00000 -0.00000 -0.00000 -0.02926 D66 2.91813 -0.00000 0.00000 -0.00000 -0.00000 2.91813 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45765 0.00000 0.00000 0.00000 0.00000 0.45766 D69 0.48156 0.00000 0.00000 0.00000 0.00000 0.48156 D70 -2.49327 0.00000 0.00000 0.00000 0.00000 -2.49327 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71504 -0.00000 0.00000 -0.00000 -0.00000 2.71503 D73 2.79702 -0.00000 0.00000 -0.00000 -0.00000 2.79702 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05479 0.00001 0.00000 0.00002 0.00002 -0.05477 D76 3.07023 0.00001 0.00000 0.00001 0.00001 3.07024 D77 1.28251 0.00001 0.00000 0.00002 0.00002 1.28253 D78 -1.87566 0.00001 0.00000 0.00002 0.00002 -1.87564 D79 -2.67247 0.00001 0.00000 0.00002 0.00002 -2.67245 D80 0.45255 0.00001 0.00000 0.00001 0.00001 0.45256 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D83 -3.12274 0.00000 0.00000 0.00000 0.00000 -3.12274 D84 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D85 -2.95918 0.00001 0.00000 0.00002 0.00002 -2.95916 D86 0.18303 0.00001 0.00000 0.00002 0.00002 0.18305 D87 0.19259 0.00001 0.00000 0.00002 0.00002 0.19261 D88 -2.94838 0.00001 0.00000 0.00002 0.00002 -2.94837 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13224 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 -0.00000 0.00000 -0.00000 -0.00000 0.00875 D92 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044160 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724321 5.242333 7.312962 2 9 0 -1.079843 8.009257 3.877481 3 9 0 3.941601 9.709742 4.071925 4 8 0 3.115576 5.632576 4.851068 5 1 0 3.284697 5.417816 3.912019 6 7 0 5.204320 7.490598 0.928831 7 7 0 4.351173 6.050402 2.435321 8 7 0 4.957349 7.086330 3.063323 9 7 0 2.066638 7.505002 8.474228 10 7 0 -0.538204 9.415758 15.390108 11 6 0 4.523271 6.341843 1.158509 12 6 0 5.454986 7.932219 2.150752 13 6 0 4.961160 7.155462 4.514598 14 6 0 3.563077 6.916678 5.055152 15 6 0 2.448806 8.029746 4.954439 16 6 0 1.092687 7.556326 4.614463 17 6 0 0.153296 8.430226 4.203976 18 6 0 0.393433 9.849173 4.343101 19 6 0 1.682570 10.263059 4.326708 20 6 0 2.690976 9.393664 4.471597 21 6 0 3.117920 7.538579 6.306890 22 6 0 2.336764 6.872347 7.369148 23 6 0 1.064762 5.466434 8.879181 24 6 0 1.345058 6.720747 9.346339 25 6 0 0.942804 7.282004 10.650834 26 6 0 0.401970 6.472008 11.657370 27 6 0 0.018405 7.014181 12.873351 28 6 0 0.178012 8.385960 13.101458 29 6 0 0.723684 9.205032 12.107074 30 6 0 1.101626 8.651635 10.893767 31 6 0 -0.215834 8.952335 14.360276 32 1 0 4.144630 5.702477 0.374432 33 1 0 5.979320 8.837789 2.416158 34 1 0 0.857366 6.504740 4.712505 35 1 0 -0.447955 10.486410 4.610568 36 1 0 3.762337 8.312213 6.711514 37 1 0 0.506729 4.674335 9.356447 38 1 0 0.286134 5.405237 11.501906 39 1 0 -0.398164 6.379692 13.647159 40 1 0 0.847954 10.266988 12.285852 41 1 0 1.524451 9.279929 10.119165 42 1 0 5.360746 8.121365 4.809267 43 1 0 5.604392 6.365348 4.909779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227019 0.000000 3 F 5.947973 5.305126 0.000000 4 O 2.854610 4.919149 4.232335 0.000000 5 H 3.745928 5.076019 4.344850 0.978026 0.000000 6 N 7.610664 6.960909 4.049456 4.816538 4.108624 7 N 5.598634 5.950871 4.029515 2.745380 1.928257 8 N 5.649090 6.161358 2.988530 2.949841 2.510376 9 N 2.566201 5.593272 5.268457 4.211121 5.162727 10 N 9.368927 11.610865 12.176056 11.778538 12.741453 11 C 6.849842 6.447323 4.491000 4.014929 3.157485 12 C 6.913881 6.759551 3.023380 4.248871 3.759579 13 C 4.687006 6.134216 2.785643 2.416314 2.488582 14 C 3.358893 4.912977 2.985166 1.375073 1.905475 15 C 3.722523 3.689393 2.414468 2.490319 2.933858 16 C 3.610460 2.338413 3.612182 2.801585 3.141904 17 C 4.721924 1.343297 4.000731 4.125612 4.354942 18 C 5.640418 2.402632 3.561246 5.044580 5.308688 19 C 5.841844 3.593377 2.339722 4.875432 5.120074 20 C 5.122629 4.060620 1.350447 3.803955 4.058694 21 C 2.868282 4.872861 3.222959 2.398389 3.203256 22 C 1.742179 5.015726 4.636593 2.912784 3.868588 23 C 1.714142 6.006853 7.027914 4.523178 5.440880 24 C 2.542473 6.119543 6.595117 4.952405 5.915374 25 C 3.989037 7.106216 7.626844 6.409278 7.373689 26 C 4.704742 8.067563 8.975015 7.375233 8.331380 27 C 6.080092 9.117126 10.006129 8.709669 9.670703 28 C 6.766103 9.316966 9.871649 9.180378 10.144316 29 C 6.299823 8.509335 8.670256 8.434051 9.384067 30 C 4.983298 7.375617 7.464756 7.048754 7.998011 31 C 8.197131 10.560534 11.122414 10.608682 11.572061 32 H 7.362935 6.699829 5.456266 4.593920 3.651717 33 H 7.416940 7.256288 2.766616 4.939960 4.603782 34 H 3.017889 2.591064 4.493872 2.424744 2.777430 35 H 6.286658 2.659509 4.490162 6.026301 6.333349 36 H 3.733552 5.618740 2.992098 3.325661 4.054978 37 H 2.445605 6.607419 8.067208 5.293652 6.157245 38 H 4.431949 8.171821 9.332514 7.231257 8.160755 39 H 6.776473 9.928080 11.027597 9.501356 10.452828 40 H 7.123540 8.917088 8.794872 9.049636 9.978640 41 H 4.921067 6.881539 6.526597 6.602099 7.519510 42 H 5.270759 6.508608 2.254016 3.352105 3.524799 43 H 4.700149 6.960393 3.827772 2.595112 2.697095 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354616 0.000000 9 N 8.171797 6.618410 6.148934 0.000000 10 N 15.678372 14.249847 13.695874 7.633191 0.000000 11 C 1.355072 1.320911 2.090695 7.804340 15.414471 12 C 1.323236 2.200140 1.340133 7.186777 14.608209 13 C 3.609594 2.432414 1.452926 4.917225 12.394703 14 C 4.477676 2.869677 2.437244 3.778298 11.396369 15 C 4.908060 3.725956 3.280112 3.579151 10.942873 16 C 5.522112 4.199309 4.190769 3.981080 11.055850 17 C 6.092808 5.139442 5.117232 4.769902 11.250733 18 C 6.353326 5.808097 5.486389 5.035967 11.094690 19 C 5.624485 5.333410 4.734124 4.995630 11.315856 20 C 4.742336 4.252067 3.527531 4.469664 11.386043 21 C 5.768785 4.327196 3.756162 2.409082 9.969750 22 C 7.076920 5.392225 5.045135 1.301699 8.892142 23 C 9.189192 7.257055 7.183349 2.307271 7.781956 24 C 9.291986 7.566258 7.256623 1.377066 6.880183 25 C 10.617033 8.979337 8.586337 2.459746 5.404351 26 C 11.798375 10.040924 9.746103 3.737725 4.845919 27 C 13.030435 11.342584 10.983397 4.877340 3.522990 28 C 13.199935 11.689165 11.193536 5.074865 2.609860 29 C 12.164230 10.800610 10.207950 4.229799 3.523504 30 C 10.838822 9.427157 8.867505 2.846083 4.846649 31 C 14.557419 13.095164 12.564431 6.476883 1.174410 32 H 2.151203 2.100231 3.131404 8.554170 16.161309 33 H 2.151206 3.228119 2.128580 7.333868 14.530505 34 H 5.846718 4.195078 4.457344 4.075956 11.154947 35 H 7.380941 6.887779 6.570527 5.489977 10.832956 36 H 6.016127 4.873227 4.029906 2.575684 9.748357 37 H 10.051040 8.035875 8.076456 3.350269 7.744550 38 H 11.845978 9.957095 9.790608 4.092193 5.646409 39 H 13.941944 12.180720 11.882695 5.839588 3.503596 40 H 12.476706 11.273203 10.585781 4.862329 3.504630 41 H 10.060088 8.801231 8.147489 2.479950 5.661787 42 H 3.934478 3.308133 2.069383 4.966185 12.183073 43 H 4.156223 2.791539 2.085156 5.149739 12.524927 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480957 2.536727 0.000000 14 C 4.054163 3.611949 1.517844 0.000000 15 C 4.643437 4.111847 2.696248 1.578183 0.000000 16 C 5.018714 5.024024 3.890469 2.589630 1.476065 17 C 5.721267 5.707158 4.983679 3.826477 2.448049 18 C 6.284788 5.839558 5.305622 4.376435 2.812225 19 C 5.786450 4.939507 4.521241 3.907071 2.443124 20 C 4.862867 3.893828 3.188281 2.690085 1.466989 21 C 5.469279 4.784382 2.599350 1.466892 1.586847 22 C 6.605625 6.170761 3.887938 2.619234 2.680102 23 C 8.505081 8.403923 6.089689 4.792493 4.887714 24 C 8.791198 8.374702 6.050693 4.834489 4.713865 25 C 10.188616 9.645412 7.335979 6.189585 5.939368 26 C 11.279546 10.864666 8.501324 7.333459 7.179511 27 C 12.569144 12.057086 9.711824 8.584780 8.345501 28 C 12.872207 12.164304 9.905896 8.852146 8.465064 29 C 11.937579 11.096559 8.933232 7.939038 7.451009 30 C 10.574406 9.793346 7.604494 6.569494 6.121868 31 C 14.267461 13.500789 11.267980 10.247409 9.819432 32 H 1.080246 3.137530 4.463055 4.870485 5.410033 33 H 3.151430 1.079548 2.875817 4.061180 4.422706 34 H 5.108453 5.453291 4.159775 2.758255 2.217398 35 H 7.335342 6.886168 6.353185 5.387859 3.813749 36 H 5.941149 4.879550 2.757116 2.175031 2.211892 37 H 9.280053 9.328509 7.031461 5.733281 5.865844 38 H 11.216792 10.979378 8.587294 7.388061 7.377976 39 H 13.423425 12.993732 10.617337 9.476411 9.294692 40 H 12.358499 11.375243 9.326974 8.418996 7.830556 41 H 9.895385 8.986714 6.909088 5.948544 5.393681 42 H 4.146818 2.666900 1.086033 2.177921 2.916995 43 H 3.904024 3.176418 1.092792 2.119449 3.567903 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412414 1.445834 0.000000 19 C 2.785169 2.390192 1.354047 0.000000 20 C 2.439416 2.727573 2.345784 1.339300 0.000000 21 C 2.639354 3.742496 4.076536 3.661167 2.644225 22 C 3.099007 4.148835 4.668511 4.602319 3.857241 23 C 4.749342 5.610025 6.343115 6.641861 6.123276 24 C 4.811708 5.548559 5.977041 6.152933 5.720060 25 C 6.044460 6.595735 6.832252 7.030542 6.760044 26 C 7.159286 7.710353 8.056293 8.351684 8.087705 27 C 8.346091 8.785297 8.996832 9.293533 9.132034 28 C 8.576363 8.897626 8.882353 9.098540 9.044609 29 C 7.680730 7.961446 7.797644 7.910309 7.887099 30 C 6.374123 6.760300 6.696780 6.786785 6.657395 31 C 9.931865 10.176408 10.075679 10.295359 10.316505 32 H 5.543372 6.167395 6.856887 6.517755 5.703046 33 H 5.509435 6.107778 5.994843 4.913620 3.917529 34 H 1.082045 2.112300 3.396605 3.867139 3.430167 35 H 3.310436 2.180531 1.088826 2.160926 3.326604 36 H 3.477933 4.396231 4.395582 3.717329 2.708243 37 H 5.579932 6.385890 7.205930 7.610172 7.134758 38 H 7.260481 7.901138 8.426658 8.776784 8.433034 39 H 9.230206 9.678972 9.961396 10.309259 10.139909 40 H 8.139889 8.317029 7.966709 8.002786 8.076015 41 H 5.784373 6.131193 5.913219 5.877424 5.767906 42 H 4.309703 5.251600 5.279851 4.283538 2.976649 43 H 4.675588 5.871654 6.293827 5.559929 4.225008 21 22 23 24 25 21 C 0.000000 22 C 1.477316 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612497 2.217148 1.367517 0.000000 25 C 4.864855 3.588929 2.539670 1.475983 0.000000 26 C 6.094391 4.721499 3.028004 2.508416 1.400610 27 C 7.280137 5.974207 4.409509 3.779673 2.421946 28 C 7.451662 6.309565 5.209374 4.270345 2.794491 29 C 6.492424 5.521901 4.951034 3.765559 2.422124 30 C 5.132620 4.136952 3.769008 2.486387 1.400047 31 C 8.830042 7.727741 6.620712 5.705781 4.229941 32 H 6.294398 7.318676 9.048318 9.453549 10.878926 33 H 5.001335 6.454711 8.791449 8.601492 9.777365 34 H 2.953132 3.062924 4.299102 4.664431 5.989590 35 H 4.927747 5.331593 6.760883 6.310518 6.977626 36 H 1.085129 2.130248 4.480419 3.913860 4.952711 37 H 4.931735 3.482764 1.080095 2.211493 2.943729 38 H 6.289543 4.841196 2.736547 2.738313 2.162820 39 H 8.221035 6.865564 5.070286 4.653192 3.404456 40 H 6.953054 6.157445 5.890478 4.632891 3.404763 41 H 4.483848 3.744182 4.036288 2.679338 2.147718 42 H 2.759127 4.154215 6.486011 6.218722 7.372018 43 H 3.083980 4.121036 6.096920 6.160462 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788397 2.425784 1.399084 0.000000 30 C 2.413169 2.788077 2.407808 1.386074 0.000000 31 C 3.720135 2.454028 1.435450 2.454275 3.720591 32 H 11.912362 13.227595 13.598247 12.713207 11.340803 33 H 11.050057 12.174192 12.166962 11.030432 9.782455 34 H 6.959857 8.219658 8.624096 7.873315 6.548039 35 H 8.154461 8.974823 8.769204 7.694951 6.726530 36 H 6.256190 7.325991 7.326950 6.256405 4.968484 37 H 2.921789 4.252288 5.282928 5.304737 4.305366 38 H 1.084245 2.131019 3.384519 3.872483 3.402052 39 H 2.146624 1.083921 2.157518 3.407778 3.871984 40 H 3.872437 3.407941 2.156919 1.084046 2.147467 41 H 3.392707 3.871347 3.392071 2.144439 1.083302 42 H 8.614311 9.736319 9.782186 8.714050 7.445968 43 H 8.520948 9.748985 10.031554 9.148015 7.830079 31 32 33 34 35 31 C 0.000000 32 H 15.005967 0.000000 33 H 13.455668 4.167122 0.000000 34 H 10.011091 5.501692 6.078712 0.000000 35 H 9.872390 7.869098 6.988795 4.191414 0.000000 36 H 8.645181 6.864071 4.862235 3.962556 5.183403 37 H 6.622816 9.745152 9.769914 5.003951 7.564061 38 H 4.583029 11.781214 11.258135 6.901534 8.593472 39 H 2.675869 14.044959 13.147240 9.023305 9.926107 40 H 2.676414 13.175157 11.215364 8.456369 7.787010 41 H 4.595969 10.706228 8.909414 6.113808 5.974164 42 H 11.091011 5.195932 2.573493 4.785736 6.274865 43 H 11.396465 4.810371 3.531526 4.753168 7.328273 36 37 38 39 40 36 H 0.000000 37 H 5.552370 0.000000 38 H 6.594115 2.277251 0.000000 39 H 8.315502 4.705028 2.453556 0.000000 40 H 6.586958 6.322628 4.956495 4.303143 0.000000 41 H 4.190071 4.777970 4.296352 4.955256 2.475170 42 H 2.491963 7.491351 8.827256 10.691436 8.992682 43 H 3.229505 6.972700 8.524190 10.600599 9.604840 41 42 43 41 H 0.000000 42 H 6.652402 0.000000 43 H 7.230381 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257425 0.0643145 0.0619434 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3969859658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3628432097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1762 1282. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3425 2686. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452164 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003508 -0.000006890 0.000027735 2 9 0.000003685 -0.000000493 0.000000272 3 9 -0.000004084 -0.000000292 -0.000000490 4 8 0.000002584 -0.000000061 0.000003937 5 1 -0.000000956 0.000000427 -0.000002695 6 7 -0.000000094 0.000002430 0.000001007 7 7 -0.000006695 0.000004798 0.000000605 8 7 0.000003450 -0.000003147 0.000001158 9 7 -0.000005272 0.000012015 -0.000003045 10 7 0.009141279 -0.013148846 -0.029212283 11 6 -0.000000086 0.000001441 0.000000174 12 6 0.000004555 0.000000435 -0.000000420 13 6 0.000003422 -0.000000943 0.000005656 14 6 -0.000015209 0.000000147 -0.000022604 15 6 0.000001350 0.000008483 0.000022946 16 6 -0.000002055 -0.000003559 -0.000003395 17 6 -0.000001479 -0.000004627 -0.000003991 18 6 -0.000001341 0.000003355 -0.000000996 19 6 -0.000001848 -0.000007622 -0.000001619 20 6 0.000001120 0.000009797 -0.000001455 21 6 0.000009671 -0.000005788 0.000002431 22 6 -0.000007843 0.000024584 0.000021963 23 6 -0.000006137 -0.000018107 -0.000009699 24 6 0.000010602 0.000022166 0.000010035 25 6 0.000017597 -0.000033790 -0.000074881 26 6 -0.000043665 -0.000005492 0.000130553 27 6 -0.000044347 -0.000357372 -0.000054339 28 6 -0.000227232 0.000319322 0.000721632 29 6 0.000142236 0.000218607 -0.000256051 30 6 -0.000024516 0.000097318 0.000087823 31 6 -0.008947189 0.012864107 0.028587763 32 1 0.000000983 0.000001382 -0.000000026 33 1 -0.000000613 0.000002303 -0.000000124 34 1 -0.000001569 0.000000054 0.000003854 35 1 -0.000000887 -0.000002213 0.000002827 36 1 0.000007331 -0.000007569 0.000002779 37 1 -0.000000519 -0.000003848 -0.000000982 38 1 -0.000002428 0.000008813 0.000016302 39 1 0.000005982 0.000001788 -0.000010004 40 1 -0.000001971 -0.000011565 -0.000005295 41 1 -0.000003362 0.000006028 0.000013216 42 1 -0.000006115 0.000005061 -0.000003319 43 1 0.000005173 0.000007362 0.000003043 ------------------------------------------------------------------- Cartesian Forces: Max 0.029212283 RMS 0.004104829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313444 RMS 0.002169236 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77202 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00001 0.00001 2.78936 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77221 R25 2.99871 -0.00001 0.00000 -0.00001 -0.00001 2.99870 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55878 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86637 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A7 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94934 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92392 -0.00001 0.00000 -0.00001 -0.00001 1.92391 A16 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A17 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00356 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11374 0.00000 0.00000 0.00001 0.00001 2.11374 A25 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A26 2.02324 -0.00000 0.00000 -0.00001 -0.00001 2.02323 A27 2.16540 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A30 2.09288 0.00000 0.00000 0.00000 0.00000 2.09289 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16492 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02665 0.00000 0.00000 0.00001 0.00001 2.02666 A46 2.12876 -0.00001 0.00000 -0.00001 -0.00001 2.12875 A47 1.92574 0.00000 0.00000 0.00000 0.00000 1.92575 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94703 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19522 -0.00001 0.00000 -0.00002 -0.00002 2.19520 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D5 -0.84842 -0.00000 0.00000 -0.00001 -0.00001 -0.84843 D6 1.67870 0.00000 0.00000 0.00000 0.00000 1.67870 D7 2.90062 -0.00000 0.00000 -0.00000 -0.00000 2.90061 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11749 -0.00000 0.00000 -0.00000 -0.00000 3.11749 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D19 0.02075 0.00000 0.00000 0.00000 0.00000 0.02076 D20 -0.84268 0.00001 0.00000 0.00001 0.00001 -0.84268 D21 -2.99715 0.00001 0.00000 0.00001 0.00001 -2.99714 D22 1.21312 0.00001 0.00000 0.00001 0.00001 1.21313 D23 2.26999 0.00000 0.00000 0.00001 0.00001 2.27000 D24 0.11552 0.00000 0.00000 0.00001 0.00001 0.11553 D25 -1.95739 0.00000 0.00000 0.00000 0.00000 -1.95739 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13045 0.00000 0.00000 0.00000 0.00000 -3.13045 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17851 -0.00000 0.00000 -0.00000 -0.00000 1.17851 D31 -1.30541 -0.00000 0.00000 -0.00001 -0.00001 -1.30541 D32 -2.61140 -0.00000 0.00000 -0.00000 -0.00000 -2.61140 D33 -2.99296 -0.00000 0.00000 -0.00000 -0.00000 -2.99296 D34 0.80631 -0.00000 0.00000 -0.00001 -0.00001 0.80630 D35 -0.49969 -0.00000 0.00000 -0.00001 -0.00001 -0.49969 D36 -0.89586 -0.00000 0.00000 -0.00000 -0.00000 -0.89586 D37 2.90341 -0.00000 0.00000 -0.00001 -0.00001 2.90341 D38 1.59742 -0.00000 0.00000 -0.00000 -0.00000 1.59741 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03291 D40 -2.58420 -0.00000 0.00000 -0.00000 -0.00000 -2.58420 D41 2.44130 0.00000 0.00000 0.00000 0.00000 2.44130 D42 -0.11000 0.00000 0.00000 0.00000 0.00000 -0.10999 D43 0.08221 -0.00000 0.00000 -0.00000 -0.00000 0.08221 D44 2.67907 -0.00000 0.00000 -0.00000 -0.00000 2.67907 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87293 0.00000 0.00000 0.00000 0.00000 -2.87293 D48 0.28465 0.00000 0.00000 0.00000 0.00000 0.28465 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90591 0.00000 0.00000 0.00000 0.00000 2.90591 D51 2.31274 0.00000 0.00000 0.00000 0.00000 2.31274 D52 -0.81287 0.00000 0.00000 0.00000 0.00000 -0.81287 D53 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D54 3.06261 -0.00000 0.00000 -0.00000 -0.00000 3.06261 D55 -2.55522 0.00000 0.00000 0.00000 0.00000 -2.55522 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16962 0.00000 0.00000 0.00000 0.00000 1.16962 D58 -2.06714 -0.00000 0.00000 -0.00000 -0.00000 -2.06714 D59 -0.23753 0.00000 0.00000 0.00000 0.00000 -0.23753 D60 -2.57427 -0.00000 0.00000 -0.00000 -0.00000 -2.57427 D61 2.28062 0.00000 0.00000 0.00001 0.00001 2.28062 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02926 -0.00000 0.00000 -0.00000 -0.00000 -0.02926 D66 2.91813 -0.00000 0.00000 -0.00000 -0.00000 2.91812 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45766 0.00000 0.00000 0.00000 0.00000 0.45766 D69 0.48156 0.00000 0.00000 0.00000 0.00000 0.48157 D70 -2.49327 0.00000 0.00000 0.00000 0.00000 -2.49327 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71503 -0.00000 0.00000 -0.00000 -0.00000 2.71503 D73 2.79702 -0.00000 0.00000 -0.00000 -0.00000 2.79702 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05477 0.00001 0.00000 0.00002 0.00002 -0.05475 D76 3.07024 0.00001 0.00000 0.00002 0.00002 3.07026 D77 1.28253 0.00001 0.00000 0.00001 0.00001 1.28255 D78 -1.87564 0.00001 0.00000 0.00001 0.00001 -1.87563 D79 -2.67245 0.00001 0.00000 0.00002 0.00002 -2.67244 D80 0.45256 0.00001 0.00000 0.00002 0.00002 0.45258 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D83 -3.12274 0.00000 0.00000 0.00000 0.00000 -3.12273 D84 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D85 -2.95916 0.00001 0.00000 0.00001 0.00001 -2.95915 D86 0.18305 0.00001 0.00000 0.00001 0.00001 0.18306 D87 0.19261 0.00001 0.00000 0.00001 0.00001 0.19262 D88 -2.94837 0.00001 0.00000 0.00001 0.00001 -2.94835 D89 -3.13224 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 0.00000 0.00000 0.00000 0.00000 0.00875 D92 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044216 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724172 5.242647 7.313707 2 9 0 -1.080031 8.009377 3.878131 3 9 0 3.941422 9.709844 4.072381 4 8 0 3.115365 5.632731 4.851828 5 1 0 3.284468 5.417899 3.912791 6 7 0 5.204067 7.490419 0.929432 7 7 0 4.350917 6.050360 2.436050 8 7 0 4.957132 7.086323 3.063959 9 7 0 2.066478 7.505397 8.474830 10 7 0 -0.530957 9.405838 15.366710 11 6 0 4.522996 6.341697 1.159212 12 6 0 5.454770 7.932129 2.151313 13 6 0 4.960970 7.155564 4.515226 14 6 0 3.562890 6.916843 5.055812 15 6 0 2.448631 8.029917 4.955038 16 6 0 1.092502 7.556483 4.615114 17 6 0 0.153113 8.430359 4.204578 18 6 0 0.393262 9.849316 4.343601 19 6 0 1.682400 10.263189 4.327160 20 6 0 2.690803 9.393803 4.472095 21 6 0 3.117757 7.538837 6.307509 22 6 0 2.336604 6.872681 7.369809 23 6 0 1.064611 5.466816 8.879888 24 6 0 1.344907 6.721168 9.346953 25 6 0 0.942654 7.282480 10.651369 26 6 0 0.401809 6.472437 11.657971 27 6 0 0.018235 7.014565 12.873850 28 6 0 0.177871 8.386564 13.101830 29 6 0 0.723603 9.205742 12.107284 30 6 0 1.101497 8.652216 10.894139 31 6 0 -0.215833 8.952796 14.360111 32 1 0 4.144324 5.702280 0.375194 33 1 0 5.979130 8.837708 2.416637 34 1 0 0.857172 6.504905 4.713235 35 1 0 -0.448117 10.486577 4.611037 36 1 0 3.762186 8.312490 6.712078 37 1 0 0.506579 4.674740 9.357199 38 1 0 0.286006 5.405667 11.502545 39 1 0 -0.398319 6.380116 13.647687 40 1 0 0.847864 10.267706 12.285967 41 1 0 1.524317 9.280418 10.119467 42 1 0 5.360576 8.121483 4.809817 43 1 0 5.604195 6.365471 4.910458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227001 0.000000 3 F 5.947961 5.305121 0.000000 4 O 2.854546 4.919135 4.232346 0.000000 5 H 3.745860 5.076004 4.344864 0.978028 0.000000 6 N 7.610593 6.960894 4.049475 4.816521 4.108605 7 N 5.598546 5.950844 4.029527 2.745356 1.928233 8 N 5.649029 6.161351 2.988552 2.949831 2.510369 9 N 2.566207 5.593224 5.268449 4.211079 5.162688 10 N 9.341768 11.586158 12.151397 11.751373 12.714299 11 C 6.849754 6.447293 4.491012 4.014905 3.157459 12 C 6.913826 6.759548 3.023408 4.248861 3.759570 13 C 4.686961 6.134214 2.785666 2.416315 2.488587 14 C 3.358854 4.912971 2.985176 1.375074 1.905478 15 C 3.722504 3.689392 2.414469 2.490319 2.933861 16 C 3.610436 2.338409 3.612183 2.801576 3.141896 17 C 4.721908 1.343294 4.000730 4.125602 4.354933 18 C 5.640412 2.402630 3.561243 5.044574 5.308684 19 C 5.841836 3.593372 2.339718 4.875429 5.120074 20 C 5.122619 4.060618 1.350444 3.803960 4.058703 21 C 2.868275 4.872855 3.222963 2.398386 3.203256 22 C 1.742192 5.015705 4.636589 2.912760 3.868567 23 C 1.714117 6.006803 7.027905 4.523095 5.440792 24 C 2.542431 6.119463 6.595088 4.952310 5.915279 25 C 3.988944 7.106081 7.626780 6.409136 7.373546 26 C 4.704642 8.067462 8.975011 7.375099 8.331242 27 C 6.079893 9.116952 10.006087 8.709450 9.670481 28 C 6.765917 9.316717 9.871491 9.180142 10.144080 29 C 6.299655 8.509016 8.669956 8.433777 9.383790 30 C 4.983210 7.375411 7.464592 7.048580 7.997837 31 C 8.196380 10.559772 11.121748 10.607882 11.571262 32 H 7.362837 6.699788 5.456274 4.593892 3.651687 33 H 7.416901 7.256298 2.766652 4.939957 4.603778 34 H 3.017854 2.591060 4.493876 2.424733 2.777419 35 H 6.286658 2.659509 4.490157 6.026293 6.333343 36 H 3.733551 5.618737 2.992109 3.325660 4.054982 37 H 2.445590 6.607369 8.067200 5.293570 6.157153 38 H 4.431846 8.171723 9.332488 7.231104 8.160594 39 H 6.776290 9.927913 11.027553 9.501142 10.452606 40 H 7.123378 8.916756 8.794561 9.049364 9.978364 41 H 4.920958 6.881312 6.526412 6.601899 7.519309 42 H 5.270730 6.508612 2.254041 3.352106 3.524804 43 H 4.700098 6.960389 3.827796 2.595114 2.697103 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186430 1.354616 0.000000 9 N 8.171764 6.618357 6.148904 0.000000 10 N 15.652295 14.223006 13.669563 7.606337 0.000000 11 C 1.355072 1.320910 2.090694 7.804289 15.387800 12 C 1.323236 2.200142 1.340133 7.186758 14.582437 13 C 3.609591 2.432409 1.452923 4.917207 12.368496 14 C 4.477663 2.869657 2.437235 3.778270 11.369666 15 C 4.908054 3.725941 3.280111 3.579120 10.916685 16 C 5.522100 4.199285 4.190763 3.981036 11.029622 17 C 6.092800 5.139421 5.117230 4.769861 11.225538 18 C 6.353329 5.808085 5.486394 5.035936 11.070672 19 C 5.624495 5.333405 4.734134 4.995608 11.291841 20 C 4.742345 4.252067 3.527543 4.469647 11.361009 21 C 5.768774 4.327175 3.756153 2.409063 9.943235 22 C 7.076892 5.392183 5.045111 1.301679 8.865113 23 C 9.189114 7.256953 7.183283 2.307297 7.755037 24 C 9.291907 7.566152 7.256550 1.377055 6.853014 25 C 10.616917 8.979189 8.586227 2.459673 5.377232 26 C 11.798285 10.040788 9.746018 3.737715 4.819714 27 C 13.030289 11.342376 10.983251 4.877253 3.497735 28 C 13.199735 11.688927 11.193338 5.074684 2.582836 29 C 12.163934 10.800306 10.207666 4.229564 3.498259 30 C 10.838646 9.426964 8.867337 2.845951 4.820451 31 C 14.556683 13.094372 12.563691 6.476144 1.147951 32 H 2.151204 2.100231 3.131403 8.554109 16.134440 33 H 2.151206 3.228121 2.128581 7.333866 14.505461 34 H 5.846700 4.195049 4.457334 4.075905 11.128291 35 H 7.380946 6.887766 6.570532 5.489947 10.810152 36 H 6.016130 4.873217 4.029907 2.575679 9.722610 37 H 10.050956 8.035768 8.076386 3.350295 7.718419 38 H 11.845853 9.956930 9.790493 4.092188 5.621439 39 H 13.941790 12.180508 11.882545 5.839515 3.482475 40 H 12.476407 11.272899 10.585496 4.862113 3.483524 41 H 10.059891 8.801013 8.147298 2.479812 5.636794 42 H 3.934479 3.308131 2.069382 4.966182 12.157620 43 H 4.156222 2.791540 2.085156 5.149721 12.498685 11 12 13 14 15 11 C 0.000000 12 C 2.093309 0.000000 13 C 3.480953 2.536726 0.000000 14 C 4.054144 3.611943 1.517844 0.000000 15 C 4.643422 4.111850 2.696252 1.578183 0.000000 16 C 5.018690 5.024023 3.890470 2.589628 1.476068 17 C 5.721244 5.707162 4.983683 3.826475 2.448050 18 C 6.284777 5.839571 5.305630 4.376435 2.812225 19 C 5.786448 4.939526 4.521252 3.907072 2.443122 20 C 4.862867 3.893845 3.188296 2.690092 1.466992 21 C 5.469260 4.784379 2.599348 1.466890 1.586842 22 C 6.605585 6.170744 3.887925 2.619219 2.680087 23 C 8.504979 8.403867 6.089643 4.792445 4.887683 24 C 8.791095 8.374643 6.050636 4.834421 4.713804 25 C 10.188471 9.645319 7.335885 6.189473 5.939260 26 C 11.279415 10.864606 8.501259 7.333377 7.179452 27 C 12.568944 12.056974 9.711699 8.584628 8.345379 28 C 12.871974 12.164127 9.905713 8.851940 8.464855 29 C 11.937270 11.096278 8.932964 7.938757 7.450699 30 C 10.574212 9.793187 7.604342 6.569325 6.121679 31 C 14.266677 13.500083 11.267257 10.246650 9.818680 32 H 1.080246 3.137530 4.463050 4.870464 5.410013 33 H 3.151430 1.079548 2.875819 4.061180 4.422717 34 H 5.108422 5.453285 4.159774 2.758253 2.217402 35 H 7.335331 6.886183 6.353192 5.387857 3.813747 36 H 5.941142 4.879558 2.757121 2.175033 2.211891 37 H 9.279943 9.328449 7.031414 5.733235 5.865816 38 H 11.216629 10.979283 8.587202 7.387962 7.377905 39 H 13.423219 12.993614 10.617209 9.476263 9.294574 40 H 12.358188 11.374960 9.326708 8.418717 7.830241 41 H 9.895166 8.986535 6.908914 5.948350 5.393462 42 H 4.146817 2.666903 1.086033 2.177923 2.917001 43 H 3.904023 3.176417 1.092792 2.119450 3.567906 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412414 1.445835 0.000000 19 C 2.785168 2.390191 1.354045 0.000000 20 C 2.439420 2.727574 2.345783 1.339296 0.000000 21 C 2.639351 3.742492 4.076533 3.661165 2.644227 22 C 3.098987 4.148817 4.668497 4.602308 3.857234 23 C 4.749293 5.609985 6.343099 6.641851 6.123264 24 C 4.811628 5.548489 5.976995 6.152897 5.720022 25 C 6.044328 6.595613 6.832160 7.030467 6.759965 26 C 7.159193 7.710277 8.056264 8.351677 8.087687 27 C 8.345924 8.785155 8.996755 9.293488 9.131970 28 C 8.576126 8.897394 8.882151 9.098360 9.044428 29 C 7.680414 7.961121 7.797313 7.909982 7.886783 30 C 6.373921 6.760095 6.696581 6.786597 6.657214 31 C 9.931083 10.175653 10.074979 10.294684 10.315807 32 H 5.543339 6.167363 6.856868 6.517745 5.703040 33 H 5.509444 6.107793 5.994870 4.913652 3.917556 34 H 1.082045 2.112298 3.396605 3.867138 3.430172 35 H 3.310435 2.180532 1.088826 2.160924 3.326602 36 H 3.477934 4.396232 4.395584 3.717333 2.708250 37 H 5.579885 6.385853 7.205917 7.610165 7.134748 38 H 7.260382 7.901060 8.426624 8.776764 8.433001 39 H 9.230047 9.678837 9.961323 10.309213 10.139845 40 H 8.139569 8.316693 7.966360 8.002442 8.075687 41 H 5.784144 6.130963 5.912999 5.877214 5.767699 42 H 4.309709 5.251608 5.279865 4.283555 2.976666 43 H 4.675587 5.871655 6.293833 5.559939 4.225022 21 22 23 24 25 21 C 0.000000 22 C 1.477309 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612450 2.217097 1.367521 0.000000 25 C 4.864761 3.588825 2.539616 1.475933 0.000000 26 C 6.094343 4.721436 3.027924 2.508406 1.400689 27 C 7.280022 5.974064 4.409327 3.779569 2.421932 28 C 7.451467 6.309361 5.209225 4.270201 2.794397 29 C 6.492144 5.521650 4.950954 3.765443 2.422109 30 C 5.132454 4.136803 3.768997 2.486359 1.400123 31 C 8.829297 7.726975 6.620003 5.705070 4.229281 32 H 6.294375 7.318629 9.048199 9.453430 10.878763 33 H 5.001341 6.454706 8.791417 8.601456 9.777301 34 H 2.953129 3.062902 4.299030 4.664333 5.989438 35 H 4.927743 5.331580 6.760875 6.310480 6.977542 36 H 1.085129 2.130245 4.480422 3.913837 4.952645 37 H 4.931724 3.482766 1.080097 2.211507 2.943695 38 H 6.289485 4.841135 2.736475 2.738318 2.162895 39 H 8.220926 6.865434 5.070127 4.653113 3.404467 40 H 6.952777 6.157204 5.890408 4.632795 3.404773 41 H 4.483656 3.744012 4.036266 2.679315 2.147791 42 H 2.759130 4.154211 6.485989 6.218689 7.371953 43 H 3.083978 4.121022 6.096867 6.160402 7.451773 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788618 2.426196 1.399285 0.000000 30 C 2.413387 2.788299 2.407811 1.385971 0.000000 31 C 3.719573 2.453671 1.434885 2.453925 3.720036 32 H 11.912205 13.227362 13.597992 12.712888 11.340597 33 H 11.050034 12.174129 12.166819 11.030170 9.782318 34 H 6.959725 8.219441 8.623840 7.873013 6.547841 35 H 8.154445 8.974767 8.769007 7.694621 6.726334 36 H 6.256180 7.325928 7.326782 6.256128 4.968332 37 H 2.921685 4.252069 5.282797 5.304719 4.305395 38 H 1.084235 2.130899 3.384546 3.872696 3.402244 39 H 2.146555 1.083912 2.157727 3.408184 3.872197 40 H 3.872650 3.408346 2.157133 1.084037 2.147400 41 H 3.392901 3.871563 3.392106 2.144327 1.083297 42 H 8.614287 9.736247 9.782034 8.713792 7.445832 43 H 8.520868 9.748840 10.031370 9.147767 7.829938 31 32 33 34 35 31 C 0.000000 32 H 15.005157 0.000000 33 H 13.455013 4.167123 0.000000 34 H 10.010282 5.501652 6.078715 0.000000 35 H 9.871722 7.869077 6.988824 4.191412 0.000000 36 H 8.644480 6.864060 4.862253 3.962555 5.183404 37 H 6.622143 9.745022 9.769878 5.003881 7.564057 38 H 4.582538 11.781024 11.258076 6.901398 8.593455 39 H 2.675731 14.044719 13.147170 9.023096 9.926054 40 H 2.676287 13.174836 11.215100 8.456065 7.786657 41 H 4.595489 10.705997 8.909261 6.113583 5.973953 42 H 11.090335 5.195930 2.573499 4.785739 6.274878 43 H 11.395742 4.810371 3.531526 4.753164 7.328278 36 37 38 39 40 36 H 0.000000 37 H 5.552375 0.000000 38 H 6.594090 2.277150 0.000000 39 H 8.315441 4.704831 2.453464 0.000000 40 H 6.586683 6.322613 4.956699 4.303558 0.000000 41 H 4.189898 4.777982 4.296512 4.955463 2.475086 42 H 2.491973 7.491329 8.827203 10.691360 8.992423 43 H 3.229507 6.972644 8.524082 10.600451 9.604597 41 42 43 41 H 0.000000 42 H 6.652248 0.000000 43 H 7.230221 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258249 0.0643716 0.0619959 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2687858926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2346328911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2828. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2828. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2527 1761. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464435 A.U. after 11 cycles NFock= 11 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 0.000023656 -0.000001142 -0.000016968 2 9 -0.000003413 -0.000002765 -0.000001863 3 9 0.000000806 0.000001649 -0.000001312 4 8 0.000006957 -0.000001351 -0.000004916 5 1 -0.000001134 0.000003001 0.000001004 6 7 -0.000000664 0.000002041 -0.000001062 7 7 -0.000004834 0.000006161 -0.000001452 8 7 0.000005468 -0.000003133 -0.000000942 9 7 -0.000004762 -0.000006918 -0.000001914 10 7 -0.008291182 0.011921056 0.026488661 11 6 0.000000485 0.000002201 -0.000000397 12 6 0.000003800 -0.000001154 0.000000766 13 6 -0.000000350 -0.000000428 0.000006003 14 6 -0.000013539 0.000000305 -0.000013876 15 6 -0.000002762 0.000017980 0.000012102 16 6 0.000004042 -0.000001800 -0.000004053 17 6 0.000003029 0.000001354 -0.000001137 18 6 -0.000003280 -0.000002453 -0.000001358 19 6 -0.000002056 0.000003706 -0.000001114 20 6 -0.000002350 -0.000006933 0.000000188 21 6 0.000011209 -0.000013045 0.000001035 22 6 -0.000003391 -0.000014610 -0.000022880 23 6 -0.000002148 0.000018762 0.000003775 24 6 -0.000003782 -0.000023356 -0.000006864 25 6 -0.000019606 0.000030268 0.000066195 26 6 0.000056013 -0.000000372 -0.000112390 27 6 0.000038127 0.000321843 0.000048175 28 6 0.000205687 -0.000292418 -0.000654209 29 6 -0.000129044 -0.000200405 0.000232906 30 6 0.000005212 -0.000086755 -0.000085717 31 6 0.008112585 -0.011669762 -0.025921781 32 1 0.000000996 0.000001380 -0.000000188 33 1 -0.000000665 0.000002302 0.000000063 34 1 -0.000000363 0.000000251 0.000006138 35 1 -0.000001689 -0.000001459 0.000001932 36 1 0.000008352 -0.000005825 0.000000017 37 1 0.000000860 0.000002836 -0.000000345 38 1 0.000006538 -0.000010726 -0.000014519 39 1 -0.000003086 -0.000005070 0.000009399 40 1 -0.000001521 0.000008699 0.000004906 41 1 0.000003073 -0.000006806 -0.000011193 42 1 -0.000006520 0.000005777 -0.000003508 43 1 0.000005249 0.000007112 0.000002694 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488661 RMS 0.003722190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208083 RMS 0.001967028 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77202 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99870 0.00000 0.00000 0.00001 0.00001 2.99870 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55878 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64514 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09513 0.00000 0.00000 0.00001 0.00001 2.09513 A7 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94934 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92391 0.00001 0.00000 0.00001 0.00001 1.92392 A16 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00355 0.00000 0.00000 0.00000 0.00000 2.00356 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A25 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A26 2.02323 0.00000 0.00000 0.00000 0.00000 2.02324 A27 2.16541 -0.00000 0.00000 -0.00001 -0.00001 2.16540 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A30 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02666 -0.00000 0.00000 -0.00001 -0.00001 2.02665 A46 2.12875 0.00000 0.00000 0.00000 0.00000 2.12876 A47 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92574 A48 1.94703 -0.00000 0.00000 -0.00000 -0.00000 1.94703 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19520 0.00001 0.00000 0.00002 0.00002 2.19522 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D5 -0.84843 -0.00000 0.00000 -0.00000 -0.00000 -0.84843 D6 1.67870 -0.00000 0.00000 -0.00000 -0.00000 1.67870 D7 2.90061 0.00000 0.00000 0.00000 0.00000 2.90061 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11749 -0.00000 0.00000 -0.00000 -0.00000 3.11749 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D18 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D19 0.02076 0.00000 0.00000 0.00000 0.00000 0.02076 D20 -0.84268 0.00000 0.00000 0.00001 0.00001 -0.84267 D21 -2.99714 0.00001 0.00000 0.00001 0.00001 -2.99713 D22 1.21313 0.00001 0.00000 0.00001 0.00001 1.21314 D23 2.27000 0.00000 0.00000 0.00000 0.00000 2.27000 D24 0.11553 0.00000 0.00000 0.00001 0.00001 0.11554 D25 -1.95739 0.00000 0.00000 0.00001 0.00001 -1.95738 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13045 0.00000 0.00000 0.00000 0.00000 -3.13045 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17851 -0.00000 0.00000 -0.00000 -0.00000 1.17851 D31 -1.30541 -0.00000 0.00000 -0.00000 -0.00000 -1.30541 D32 -2.61140 -0.00000 0.00000 -0.00000 -0.00000 -2.61141 D33 -2.99296 -0.00000 0.00000 -0.00000 -0.00000 -2.99297 D34 0.80630 -0.00000 0.00000 -0.00000 -0.00000 0.80630 D35 -0.49969 -0.00000 0.00000 -0.00000 -0.00000 -0.49969 D36 -0.89586 -0.00000 0.00000 -0.00000 -0.00000 -0.89586 D37 2.90341 -0.00000 0.00000 -0.00001 -0.00001 2.90340 D38 1.59741 -0.00000 0.00000 -0.00000 -0.00000 1.59741 D39 -0.03291 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58420 0.00000 0.00000 0.00001 0.00001 -2.58419 D41 2.44130 0.00000 0.00000 0.00001 0.00001 2.44130 D42 -0.10999 0.00001 0.00000 0.00001 0.00001 -0.10999 D43 0.08221 -0.00000 0.00000 -0.00000 -0.00000 0.08221 D44 2.67907 -0.00000 0.00000 -0.00000 -0.00000 2.67906 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87293 0.00000 0.00000 0.00001 0.00001 -2.87292 D48 0.28465 0.00000 0.00000 0.00001 0.00001 0.28465 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90591 0.00000 0.00000 0.00000 0.00000 2.90591 D51 2.31274 0.00000 0.00000 0.00000 0.00000 2.31274 D52 -0.81287 0.00000 0.00000 0.00000 0.00000 -0.81287 D53 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D54 3.06261 -0.00000 0.00000 -0.00000 -0.00000 3.06260 D55 -2.55522 0.00000 0.00000 0.00000 0.00000 -2.55522 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16962 -0.00000 0.00000 -0.00000 -0.00000 1.16962 D58 -2.06714 -0.00000 0.00000 -0.00000 -0.00000 -2.06714 D59 -0.23753 -0.00000 0.00000 -0.00001 -0.00001 -0.23753 D60 -2.57427 -0.00000 0.00000 -0.00000 -0.00000 -2.57427 D61 2.28062 -0.00000 0.00000 -0.00000 -0.00000 2.28062 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02926 -0.00000 0.00000 -0.00000 -0.00000 -0.02926 D66 2.91812 -0.00000 0.00000 -0.00000 -0.00000 2.91812 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45766 0.00000 0.00000 0.00000 0.00000 0.45766 D69 0.48157 0.00000 0.00000 0.00000 0.00000 0.48157 D70 -2.49327 0.00000 0.00000 0.00000 0.00000 -2.49327 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71503 -0.00000 0.00000 -0.00000 -0.00000 2.71503 D73 2.79702 -0.00000 0.00000 -0.00000 -0.00000 2.79701 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05475 0.00001 0.00000 0.00002 0.00002 -0.05474 D76 3.07026 0.00001 0.00000 0.00001 0.00001 3.07027 D77 1.28255 0.00001 0.00000 0.00002 0.00002 1.28257 D78 -1.87563 0.00001 0.00000 0.00002 0.00002 -1.87561 D79 -2.67244 0.00001 0.00000 0.00002 0.00002 -2.67242 D80 0.45258 0.00001 0.00000 0.00001 0.00001 0.45259 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D83 -3.12273 0.00000 0.00000 0.00000 0.00000 -3.12273 D84 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D85 -2.95915 0.00001 0.00000 0.00002 0.00002 -2.95913 D86 0.18306 0.00001 0.00000 0.00002 0.00002 0.18308 D87 0.19262 0.00001 0.00000 0.00002 0.00002 0.19264 D88 -2.94835 0.00001 0.00000 0.00002 0.00002 -2.94833 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 -0.00000 0.00000 -0.00000 -0.00000 0.00875 D92 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044160 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724361 5.242315 7.312976 2 9 0 -1.079843 8.009294 3.877530 3 9 0 3.941618 9.709732 4.071922 4 8 0 3.115566 5.632573 4.851058 5 1 0 3.284673 5.417820 3.912005 6 7 0 5.204312 7.490595 0.928819 7 7 0 4.351141 6.050408 2.435305 8 7 0 4.957344 7.086319 3.063310 9 7 0 2.066647 7.504996 8.474226 10 7 0 -0.538258 9.415771 15.390079 11 6 0 4.523239 6.341852 1.158493 12 6 0 5.454994 7.932202 2.150742 13 6 0 4.961161 7.155445 4.514586 14 6 0 3.563079 6.916671 5.055146 15 6 0 2.448818 8.029749 4.954453 16 6 0 1.092691 7.556343 4.614490 17 6 0 0.153304 8.430251 4.204013 18 6 0 0.393455 9.849197 4.343140 19 6 0 1.682595 10.263070 4.326734 20 6 0 2.690995 9.393667 4.471611 21 6 0 3.117941 7.538566 6.306893 22 6 0 2.336785 6.872336 7.369152 23 6 0 1.064793 5.466420 8.879191 24 6 0 1.345072 6.720740 9.346340 25 6 0 0.942805 7.282001 10.650829 26 6 0 0.402009 6.471999 11.657381 27 6 0 0.018429 7.014177 12.873355 28 6 0 0.177985 8.385966 13.101440 29 6 0 0.723619 9.205044 12.107040 30 6 0 1.101575 8.651642 10.893740 31 6 0 -0.215876 8.952345 14.360251 32 1 0 4.144581 5.702500 0.374415 33 1 0 5.979348 8.837760 2.416150 34 1 0 0.857360 6.504759 4.712537 35 1 0 -0.447924 10.486440 4.610620 36 1 0 3.762371 8.312190 6.711516 37 1 0 0.506765 4.674319 9.356460 38 1 0 0.286215 5.405221 11.501934 39 1 0 -0.398110 6.379683 13.647176 40 1 0 0.847849 10.267007 12.285801 41 1 0 1.524373 9.279940 10.119126 42 1 0 5.360754 8.121345 4.809254 43 1 0 5.604389 6.365327 4.909762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227047 0.000000 3 F 5.947981 5.305124 0.000000 4 O 2.854609 4.919148 4.232333 0.000000 5 H 3.745928 5.076014 4.344843 0.978026 0.000000 6 N 7.610668 6.960930 4.049452 4.816540 4.108626 7 N 5.598631 5.950868 4.029501 2.745377 1.928255 8 N 5.649087 6.161368 2.988527 2.949841 2.510378 9 N 2.566201 5.593239 5.268459 4.211122 5.162727 10 N 9.368926 11.610782 12.176057 11.778539 12.741451 11 C 6.849843 6.447329 4.490987 4.014929 3.157485 12 C 6.913883 6.759573 3.023384 4.248873 3.759582 13 C 4.686996 6.134217 2.785642 2.416314 2.488585 14 C 3.358891 4.912975 2.985165 1.375074 1.905474 15 C 3.722533 3.689394 2.414468 2.490321 2.933858 16 C 3.610479 2.338413 3.612181 2.801585 3.141903 17 C 4.721949 1.343297 4.000730 4.125611 4.354938 18 C 5.640443 2.402632 3.561246 5.044580 5.308684 19 C 5.841863 3.593376 2.339722 4.875431 5.120068 20 C 5.122642 4.060620 1.350446 3.803954 4.058690 21 C 2.868281 4.872861 3.222965 2.398390 3.203256 22 C 1.742179 5.015720 4.636598 2.912785 3.868588 23 C 1.714142 6.006853 7.027920 4.523178 5.440879 24 C 2.542473 6.119515 6.595120 4.952405 5.915374 25 C 3.989037 7.106169 7.626846 6.409279 7.373688 26 C 4.704742 8.067542 8.975017 7.375233 8.331380 27 C 6.080092 9.117090 10.006131 8.709670 9.670703 28 C 6.766102 9.316894 9.871650 9.180379 10.144314 29 C 6.299822 8.509238 8.670257 8.434052 9.384064 30 C 4.983297 7.375526 7.464757 7.048755 7.998009 31 C 8.197130 10.560456 11.122415 10.608683 11.572059 32 H 7.362938 6.699829 5.456250 4.593919 3.651716 33 H 7.416943 7.256318 2.766633 4.939964 4.603785 34 H 3.017903 2.591064 4.493872 2.424746 2.777434 35 H 6.286684 2.659510 4.490162 6.026301 6.333345 36 H 3.733547 5.618742 2.992108 3.325660 4.054977 37 H 2.445606 6.607424 8.067214 5.293651 6.157244 38 H 4.431949 8.171832 9.332516 7.231257 8.160755 39 H 6.776473 9.928060 11.027600 9.501357 10.452828 40 H 7.123539 8.916966 8.794872 9.049637 9.978637 41 H 4.921066 6.881424 6.526597 6.602100 7.519506 42 H 5.270749 6.508606 2.254014 3.352105 3.524800 43 H 4.700129 6.960394 3.827771 2.595114 2.697104 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354616 0.000000 9 N 8.171800 6.618407 6.148937 0.000000 10 N 15.678375 14.249844 13.695883 7.633191 0.000000 11 C 1.355072 1.320911 2.090695 7.804338 15.414466 12 C 1.323236 2.200140 1.340133 7.186783 14.608220 13 C 3.609594 2.432415 1.452926 4.917230 12.394718 14 C 4.477678 2.869673 2.437245 3.778300 11.396373 15 C 4.908071 3.725954 3.280119 3.579137 10.942850 16 C 5.522130 4.199308 4.190779 3.981054 11.055803 17 C 6.092826 5.139438 5.117241 4.769874 11.250670 18 C 6.353341 5.808091 5.486397 5.035943 11.094629 19 C 5.624494 5.333401 4.734128 4.995614 11.315816 20 C 4.742343 4.252059 3.527535 4.469655 11.386022 21 C 5.768789 4.327193 3.756163 2.409083 9.969752 22 C 7.076924 5.392222 5.045136 1.301699 8.892142 23 C 9.189195 7.257052 7.183348 2.307271 7.781954 24 C 9.291989 7.566254 7.256626 1.377066 6.880182 25 C 10.617035 8.979333 8.586342 2.459746 5.404351 26 C 11.798376 10.040920 9.746103 3.737723 4.845919 27 C 13.030437 11.342581 10.983399 4.877339 3.522989 28 C 13.199937 11.689162 11.193543 5.074865 2.609860 29 C 12.164233 10.800607 10.207961 4.229802 3.523504 30 C 10.838825 9.427154 8.867515 2.846086 4.846649 31 C 14.557421 13.095161 12.564439 6.476883 1.174410 32 H 2.151203 2.100231 3.131405 8.554165 16.161297 33 H 2.151206 3.228119 2.128580 7.333878 14.530523 34 H 5.846741 4.195084 4.457357 4.075924 11.154893 35 H 7.380957 6.887773 6.570534 5.489948 10.832877 36 H 6.016128 4.873223 4.029904 2.575692 9.748371 37 H 10.051044 8.035872 8.076455 3.350269 7.744547 38 H 11.845979 9.957091 9.790603 4.092188 5.646409 39 H 13.941946 12.180717 11.882695 5.839586 3.503595 40 H 12.476710 11.273201 10.585796 4.862333 3.504630 41 H 10.060092 8.801228 8.147503 2.479956 5.661788 42 H 3.934475 3.308132 2.069382 4.966191 12.183092 43 H 4.156224 2.791549 2.085157 5.149745 12.524950 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480958 2.536726 0.000000 14 C 4.054161 3.611953 1.517844 0.000000 15 C 4.643440 4.111861 2.696248 1.578182 0.000000 16 C 5.018721 5.024043 3.890470 2.589628 1.476066 17 C 5.721271 5.707179 4.983681 3.826476 2.448050 18 C 6.284789 5.839577 5.305623 4.376435 2.812226 19 C 5.786446 4.939522 4.521240 3.907069 2.443123 20 C 4.862863 3.893841 3.188280 2.690084 1.466990 21 C 5.469279 4.784387 2.599347 1.466892 1.586845 22 C 6.605625 6.170766 3.887937 2.619235 2.680099 23 C 8.505081 8.403926 6.089685 4.792492 4.887714 24 C 8.791196 8.374707 6.050695 4.834490 4.713855 25 C 10.188613 9.645418 7.335986 6.189586 5.939352 26 C 11.279544 10.864669 8.501323 7.333458 7.179502 27 C 12.569142 12.057091 9.711827 8.584780 8.345489 28 C 12.872203 12.164313 9.905908 8.852149 8.465043 29 C 11.937573 11.096572 8.933251 7.939043 7.450982 30 C 10.574400 9.793358 7.604513 6.569498 6.121841 31 C 14.267456 13.500799 11.267994 10.247412 9.819410 32 H 1.080246 3.137529 4.463056 4.870482 5.410032 33 H 3.151429 1.079548 2.875816 4.061186 4.422726 34 H 5.108467 5.453313 4.159779 2.758254 2.217399 35 H 7.335343 6.886187 6.353184 5.387857 3.813748 36 H 5.941146 4.879552 2.757111 2.175030 2.211892 37 H 9.280053 9.328512 7.031456 5.733280 5.865846 38 H 11.216792 10.979376 8.587283 7.388058 7.377974 39 H 13.423424 12.993734 10.617335 9.476411 9.294684 40 H 12.358492 11.375259 9.327001 8.419003 7.830523 41 H 9.895377 8.986730 6.909114 5.948551 5.393646 42 H 4.146816 2.666898 1.086033 2.177921 2.916992 43 H 3.904030 3.176414 1.092792 2.119449 3.567902 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412414 1.445834 0.000000 19 C 2.785168 2.390191 1.354047 0.000000 20 C 2.439416 2.727573 2.345785 1.339299 0.000000 21 C 2.639352 3.742496 4.076538 3.661170 2.644228 22 C 3.099000 4.148831 4.668510 4.602320 3.857243 23 C 4.749340 5.610027 6.343121 6.641867 6.123281 24 C 4.811687 5.548537 5.977025 6.152924 5.720055 25 C 6.044429 6.595698 6.832219 7.030522 6.760033 26 C 7.159270 7.710337 8.056280 8.351677 8.087700 27 C 8.346067 8.785269 8.996807 9.293519 9.132026 28 C 8.576320 8.897571 8.882301 9.098507 9.044591 29 C 7.680673 7.961369 7.797569 7.910261 7.887074 30 C 6.374067 6.760227 6.696710 6.786741 6.657372 31 C 9.931819 10.176347 10.075621 10.295322 10.316486 32 H 5.543375 6.167393 6.856882 6.517745 5.703037 33 H 5.509459 6.107807 5.994873 4.913647 3.917552 34 H 1.082045 2.112300 3.396605 3.867138 3.430168 35 H 3.310435 2.180532 1.088826 2.160925 3.326604 36 H 3.477933 4.396234 4.395588 3.717336 2.708249 37 H 5.579933 6.385896 7.205940 7.610181 7.134764 38 H 7.260483 7.901147 8.426669 8.776791 8.433037 39 H 9.230191 9.678957 9.961384 10.309252 10.139905 40 H 8.139820 8.316933 7.966612 8.002723 8.075982 41 H 5.784302 6.131097 5.913124 5.877362 5.767874 42 H 4.309701 5.251598 5.279848 4.283534 2.976645 43 H 4.675589 5.871654 6.293827 5.559927 4.225007 21 22 23 24 25 21 C 0.000000 22 C 1.477316 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612498 2.217148 1.367517 0.000000 25 C 4.864856 3.588929 2.539669 1.475983 0.000000 26 C 6.094389 4.721497 3.028005 2.508416 1.400610 27 C 7.280136 5.974206 4.409510 3.779672 2.421946 28 C 7.451664 6.309565 5.209373 4.270345 2.794491 29 C 6.492429 5.521903 4.951032 3.765559 2.422124 30 C 5.132624 4.136954 3.769005 2.486387 1.400047 31 C 8.830044 7.727741 6.620711 5.705780 4.229941 32 H 6.294396 7.318674 9.048317 9.453544 10.878919 33 H 5.001343 6.454718 8.791455 8.601501 9.777377 34 H 2.953126 3.062910 4.299091 4.664402 5.989551 35 H 4.927747 5.331590 6.760889 6.310498 6.977585 36 H 1.085129 2.130250 4.480419 3.913866 4.952720 37 H 4.931735 3.482764 1.080095 2.211493 2.943727 38 H 6.289537 4.841192 2.736551 2.738312 2.162820 39 H 8.221033 6.865562 5.070288 4.653192 3.404456 40 H 6.953061 6.157447 5.890475 4.632891 3.404763 41 H 4.483855 3.744185 4.036284 2.679338 2.147718 42 H 2.759124 4.154214 6.486008 6.218725 7.372027 43 H 3.083974 4.121031 6.096912 6.160464 7.451880 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788397 2.425784 1.399084 0.000000 30 C 2.413169 2.788077 2.407808 1.386074 0.000000 31 C 3.720135 2.454028 1.435450 2.454275 3.720591 32 H 11.912359 13.227589 13.598236 12.713193 11.340790 33 H 11.050062 12.174200 12.166977 11.030455 9.782476 34 H 6.959833 8.219627 8.624047 7.873252 6.547978 35 H 8.154444 8.974792 8.769137 7.694856 6.726442 36 H 6.256190 7.325995 7.326963 6.256427 4.968506 37 H 2.921792 4.252289 5.282925 5.304732 4.305361 38 H 1.084245 2.131019 3.384519 3.872483 3.402052 39 H 2.146625 1.083921 2.157518 3.407779 3.871984 40 H 3.872438 3.407941 2.156919 1.084046 2.147468 41 H 3.392707 3.871347 3.392071 2.144439 1.083302 42 H 8.614310 9.736323 9.782201 8.714075 7.445991 43 H 8.520945 9.748988 10.031572 9.148045 7.830106 31 32 33 34 35 31 C 0.000000 32 H 15.005955 0.000000 33 H 13.455686 4.167122 0.000000 34 H 10.011039 5.501703 6.078737 0.000000 35 H 9.872315 7.869093 6.988825 4.191412 0.000000 36 H 8.645195 6.864067 4.862240 3.962552 5.183408 37 H 6.622812 9.745152 9.769918 5.003944 7.564072 38 H 4.583029 11.781215 11.258132 6.901529 8.593483 39 H 2.675869 14.044956 13.147245 9.023283 9.926091 40 H 2.676414 13.175139 11.215393 8.456296 7.786886 41 H 4.595969 10.706211 8.909442 6.113734 5.974047 42 H 11.091028 5.195930 2.573491 4.785736 6.274861 43 H 11.396486 4.810379 3.531518 4.753170 7.328272 36 37 38 39 40 36 H 0.000000 37 H 5.552370 0.000000 38 H 6.594106 2.277261 0.000000 39 H 8.315501 4.705031 2.453557 0.000000 40 H 6.586987 6.322622 4.956495 4.303143 0.000000 41 H 4.190105 4.777963 4.296352 4.955257 2.475171 42 H 2.491957 7.491347 8.827244 10.691434 8.992716 43 H 3.229493 6.972690 8.524172 10.600595 9.604881 41 42 43 41 H 0.000000 42 H 6.652436 0.000000 43 H 7.230420 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257433 0.0643147 0.0619433 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3974757267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3633329597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3303 2695. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452165 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003571 -0.000006865 0.000027706 2 9 0.000003677 -0.000000494 0.000000298 3 9 -0.000004075 -0.000000274 -0.000000455 4 8 0.000002454 0.000000009 0.000003836 5 1 -0.000000902 0.000000402 -0.000002682 6 7 -0.000000087 0.000002425 0.000001009 7 7 -0.000006570 0.000004723 0.000000610 8 7 0.000003188 -0.000002958 0.000001155 9 7 -0.000005219 0.000011994 -0.000003020 10 7 0.009141604 -0.013148939 -0.029212144 11 6 -0.000000069 0.000001431 0.000000174 12 6 0.000004543 0.000000443 -0.000000422 13 6 0.000003420 -0.000000924 0.000005459 14 6 -0.000014914 0.000000039 -0.000022055 15 6 0.000001306 0.000008316 0.000022564 16 6 -0.000002086 -0.000003490 -0.000003283 17 6 -0.000001532 -0.000004607 -0.000003899 18 6 -0.000001305 0.000003315 -0.000000926 19 6 -0.000001837 -0.000007585 -0.000001626 20 6 0.000001132 0.000009758 -0.000001456 21 6 0.000009619 -0.000005652 0.000002353 22 6 -0.000007791 0.000024532 0.000021972 23 6 -0.000006124 -0.000018111 -0.000009694 24 6 0.000010567 0.000022177 0.000010020 25 6 0.000017630 -0.000033797 -0.000074867 26 6 -0.000043784 -0.000005470 0.000130505 27 6 -0.000044265 -0.000357387 -0.000054306 28 6 -0.000227240 0.000319325 0.000721628 29 6 0.000142179 0.000218616 -0.000256073 30 6 -0.000024406 0.000097297 0.000087866 31 6 -0.008947516 0.012864200 0.028587625 32 1 0.000000986 0.000001381 -0.000000026 33 1 -0.000000592 0.000002290 -0.000000124 34 1 -0.000001533 0.000000035 0.000003736 35 1 -0.000000900 -0.000002196 0.000002749 36 1 0.000007212 -0.000007481 0.000002798 37 1 -0.000000500 -0.000003856 -0.000000974 38 1 -0.000002407 0.000008809 0.000016311 39 1 0.000005966 0.000001790 -0.000010010 40 1 -0.000001962 -0.000011567 -0.000005291 41 1 -0.000003392 0.000006034 0.000013204 42 1 -0.000006031 0.000005004 -0.000003249 43 1 0.000005129 0.000007306 0.000003004 ------------------------------------------------------------------- Cartesian Forces: Max 0.029212144 RMS 0.004104830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313449 RMS 0.002169237 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77202 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00001 0.00001 2.78936 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77221 R25 2.99870 -0.00001 0.00000 -0.00001 -0.00001 2.99869 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64514 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27730 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92392 -0.00001 0.00000 -0.00001 -0.00001 1.92391 A16 1.89051 0.00000 0.00000 0.00000 0.00000 1.89052 A17 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00356 -0.00000 0.00000 -0.00000 -0.00000 2.00356 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11374 0.00000 0.00000 0.00001 0.00001 2.11375 A25 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A26 2.02324 -0.00000 0.00000 -0.00001 -0.00001 2.02323 A27 2.16540 0.00000 0.00000 0.00001 0.00001 2.16541 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A30 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11427 0.00000 0.00000 0.00000 0.00000 2.11428 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02665 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12876 -0.00001 0.00000 -0.00001 -0.00001 2.12875 A47 1.92574 0.00000 0.00000 0.00000 0.00000 1.92575 A48 1.94703 0.00000 0.00000 0.00000 0.00000 1.94703 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19522 -0.00001 0.00000 -0.00002 -0.00002 2.19520 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D5 -0.84843 -0.00000 0.00000 -0.00000 -0.00000 -0.84844 D6 1.67870 0.00000 0.00000 0.00000 0.00000 1.67870 D7 2.90061 -0.00000 0.00000 -0.00000 -0.00000 2.90061 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11749 -0.00000 0.00000 -0.00000 -0.00000 3.11749 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D19 0.02076 0.00000 0.00000 0.00000 0.00000 0.02076 D20 -0.84267 0.00001 0.00000 0.00001 0.00001 -0.84266 D21 -2.99713 0.00001 0.00000 0.00001 0.00001 -2.99712 D22 1.21314 0.00001 0.00000 0.00001 0.00001 1.21314 D23 2.27000 0.00000 0.00000 0.00001 0.00001 2.27001 D24 0.11554 0.00000 0.00000 0.00001 0.00001 0.11554 D25 -1.95738 0.00000 0.00000 0.00000 0.00000 -1.95737 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13045 0.00000 0.00000 0.00000 0.00000 -3.13045 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17851 -0.00000 0.00000 -0.00000 -0.00000 1.17851 D31 -1.30541 -0.00000 0.00000 -0.00001 -0.00001 -1.30542 D32 -2.61141 -0.00000 0.00000 -0.00000 -0.00000 -2.61141 D33 -2.99297 -0.00000 0.00000 -0.00000 -0.00000 -2.99297 D34 0.80630 -0.00000 0.00000 -0.00001 -0.00001 0.80629 D35 -0.49969 -0.00000 0.00000 -0.00000 -0.00000 -0.49970 D36 -0.89586 -0.00000 0.00000 -0.00000 -0.00000 -0.89586 D37 2.90340 -0.00000 0.00000 -0.00000 -0.00000 2.90339 D38 1.59741 -0.00000 0.00000 -0.00000 -0.00000 1.59740 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03290 D40 -2.58419 -0.00000 0.00000 -0.00000 -0.00000 -2.58419 D41 2.44130 0.00000 0.00000 0.00000 0.00000 2.44130 D42 -0.10999 0.00000 0.00000 0.00000 0.00000 -0.10998 D43 0.08221 -0.00000 0.00000 -0.00000 -0.00000 0.08221 D44 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87292 0.00000 0.00000 0.00000 0.00000 -2.87292 D48 0.28465 0.00000 0.00000 0.00000 0.00000 0.28466 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90591 0.00000 0.00000 0.00000 0.00000 2.90591 D51 2.31274 0.00000 0.00000 0.00000 0.00000 2.31275 D52 -0.81287 0.00000 0.00000 0.00000 0.00000 -0.81286 D53 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D54 3.06260 -0.00000 0.00000 -0.00000 -0.00000 3.06260 D55 -2.55522 0.00000 0.00000 0.00000 0.00000 -2.55522 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16962 0.00000 0.00000 0.00000 0.00000 1.16962 D58 -2.06714 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.23753 0.00000 0.00000 0.00000 0.00000 -0.23753 D60 -2.57427 -0.00000 0.00000 -0.00000 -0.00000 -2.57427 D61 2.28062 0.00000 0.00000 0.00001 0.00001 2.28063 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02926 -0.00000 0.00000 -0.00000 -0.00000 -0.02926 D66 2.91812 -0.00000 0.00000 -0.00000 -0.00000 2.91812 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45766 0.00000 0.00000 0.00000 0.00000 0.45766 D69 0.48157 0.00000 0.00000 0.00000 0.00000 0.48157 D70 -2.49327 0.00000 0.00000 0.00000 0.00000 -2.49326 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71503 -0.00000 0.00000 -0.00000 -0.00000 2.71503 D73 2.79701 -0.00000 0.00000 -0.00000 -0.00000 2.79701 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05474 0.00001 0.00000 0.00002 0.00002 -0.05472 D76 3.07027 0.00001 0.00000 0.00002 0.00002 3.07029 D77 1.28257 0.00001 0.00000 0.00001 0.00001 1.28258 D78 -1.87561 0.00001 0.00000 0.00001 0.00001 -1.87560 D79 -2.67242 0.00001 0.00000 0.00002 0.00002 -2.67240 D80 0.45259 0.00001 0.00000 0.00002 0.00002 0.45261 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D83 -3.12273 0.00000 0.00000 0.00000 0.00000 -3.12273 D84 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D85 -2.95913 0.00001 0.00000 0.00001 0.00001 -2.95912 D86 0.18308 0.00001 0.00000 0.00001 0.00001 0.18309 D87 0.19264 0.00001 0.00000 0.00001 0.00001 0.19266 D88 -2.94833 0.00001 0.00000 0.00001 0.00001 -2.94832 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 0.00000 0.00000 0.00000 0.00000 0.00875 D92 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12096 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D103 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00133 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044215 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.228285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724211 5.242629 7.313721 2 9 0 -1.080031 8.009415 3.878179 3 9 0 3.941439 9.709834 4.072378 4 8 0 3.115355 5.632728 4.851817 5 1 0 3.284444 5.417903 3.912776 6 7 0 5.204059 7.490416 0.929420 7 7 0 4.350886 6.050365 2.436034 8 7 0 4.957126 7.086311 3.063946 9 7 0 2.066487 7.505391 8.474828 10 7 0 -0.531010 9.405851 15.366681 11 6 0 4.522964 6.341706 1.159197 12 6 0 5.454777 7.932113 2.151303 13 6 0 4.960971 7.155548 4.515214 14 6 0 3.562892 6.916835 5.055806 15 6 0 2.448643 8.029921 4.955053 16 6 0 1.092505 7.556499 4.615141 17 6 0 0.153121 8.430385 4.204615 18 6 0 0.393284 9.849339 4.343640 19 6 0 1.682426 10.263200 4.327186 20 6 0 2.690823 9.393805 4.472109 21 6 0 3.117777 7.538825 6.307513 22 6 0 2.336625 6.872670 7.369813 23 6 0 1.064642 5.466802 8.879897 24 6 0 1.344921 6.721160 9.346955 25 6 0 0.942655 7.282477 10.651363 26 6 0 0.401848 6.472429 11.657981 27 6 0 0.018259 7.014560 12.873854 28 6 0 0.177843 8.386569 13.101812 29 6 0 0.723538 9.205754 12.107250 30 6 0 1.101446 8.652223 10.894112 31 6 0 -0.215875 8.952806 14.360087 32 1 0 4.144275 5.702302 0.375177 33 1 0 5.979158 8.837679 2.416629 34 1 0 0.857166 6.504925 4.713266 35 1 0 -0.448086 10.486607 4.611089 36 1 0 3.762220 8.312468 6.712080 37 1 0 0.506615 4.674724 9.357212 38 1 0 0.286087 5.405651 11.502573 39 1 0 -0.398265 6.380107 13.647704 40 1 0 0.847759 10.267725 12.285916 41 1 0 1.524238 9.280429 10.119427 42 1 0 5.360584 8.121463 4.809804 43 1 0 5.604193 6.365449 4.910441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227028 0.000000 3 F 5.947968 5.305119 0.000000 4 O 2.854545 4.919133 4.232343 0.000000 5 H 3.745860 5.075999 4.344857 0.978028 0.000000 6 N 7.610597 6.960914 4.049471 4.816522 4.108606 7 N 5.598543 5.950841 4.029514 2.745353 1.928231 8 N 5.649025 6.161360 2.988550 2.949831 2.510371 9 N 2.566207 5.593191 5.268452 4.211081 5.162688 10 N 9.341767 11.586074 12.151398 11.751374 12.714297 11 C 6.849755 6.447299 4.491000 4.014904 3.157458 12 C 6.913827 6.759571 3.023412 4.248864 3.759573 13 C 4.686951 6.134216 2.785665 2.416315 2.488590 14 C 3.358852 4.912969 2.985176 1.375074 1.905478 15 C 3.722514 3.689392 2.414469 2.490320 2.933861 16 C 3.610455 2.338409 3.612183 2.801577 3.141895 17 C 4.721933 1.343294 4.000729 4.125601 4.354929 18 C 5.640437 2.402630 3.561242 5.044574 5.308680 19 C 5.841855 3.593371 2.339718 4.875427 5.120068 20 C 5.122632 4.060619 1.350444 3.803959 4.058699 21 C 2.868274 4.872854 3.222969 2.398387 3.203256 22 C 1.742192 5.015699 4.636594 2.912762 3.868567 23 C 1.714117 6.006803 7.027911 4.523095 5.440791 24 C 2.542431 6.119436 6.595092 4.952310 5.915278 25 C 3.988944 7.106034 7.626783 6.409137 7.373545 26 C 4.704642 8.067441 8.975014 7.375099 8.331242 27 C 6.079893 9.116915 10.006089 8.709451 9.670481 28 C 6.765916 9.316645 9.871492 9.180143 10.144078 29 C 6.299653 8.508919 8.669957 8.433778 9.383787 30 C 4.983209 7.375320 7.464593 7.048581 7.997834 31 C 8.196379 10.559694 11.121749 10.607884 11.571260 32 H 7.362839 6.699789 5.456258 4.593890 3.651685 33 H 7.416903 7.256327 2.766669 4.939961 4.603781 34 H 3.017867 2.591060 4.493876 2.424735 2.777423 35 H 6.286685 2.659510 4.490157 6.026293 6.333339 36 H 3.733546 5.618739 2.992120 3.325660 4.054981 37 H 2.445591 6.607375 8.067206 5.293570 6.157153 38 H 4.431846 8.171734 9.332491 7.231104 8.160594 39 H 6.776290 9.927892 11.027555 9.501143 10.452607 40 H 7.123377 8.916635 8.794562 9.049366 9.978361 41 H 4.920956 6.881197 6.526412 6.601900 7.519305 42 H 5.270720 6.508610 2.254040 3.352106 3.524805 43 H 4.700078 6.960390 3.827795 2.595116 2.697112 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171767 6.618354 6.148908 0.000000 10 N 15.652297 14.223003 13.669572 7.606337 0.000000 11 C 1.355072 1.320910 2.090694 7.804287 15.387795 12 C 1.323236 2.200141 1.340133 7.186764 14.582448 13 C 3.609591 2.432410 1.452924 4.917212 12.368510 14 C 4.477666 2.869653 2.437236 3.778272 11.369669 15 C 4.908065 3.725939 3.280118 3.579105 10.916662 16 C 5.522118 4.199284 4.190773 3.981010 11.029575 17 C 6.092818 5.139417 5.117238 4.769833 11.225475 18 C 6.353344 5.808079 5.486401 5.035912 11.070611 19 C 5.624504 5.333396 4.734138 4.995593 11.291802 20 C 4.742351 4.252059 3.527547 4.469638 11.360988 21 C 5.768778 4.327172 3.756155 2.409063 9.943237 22 C 7.076896 5.392180 5.045113 1.301679 8.865113 23 C 9.189118 7.256950 7.183282 2.307298 7.755035 24 C 9.291910 7.566149 7.256553 1.377055 6.853013 25 C 10.616920 8.979185 8.586231 2.459674 5.377232 26 C 11.798287 10.040784 9.746018 3.737713 4.819714 27 C 13.030291 11.342372 10.983253 4.877251 3.497735 28 C 13.199737 11.688924 11.193345 5.074685 2.582836 29 C 12.163936 10.800303 10.207676 4.229567 3.498259 30 C 10.838649 9.426961 8.867347 2.845955 4.820451 31 C 14.556685 13.094369 12.563699 6.476145 1.147951 32 H 2.151204 2.100231 3.131404 8.554104 16.134428 33 H 2.151206 3.228121 2.128581 7.333877 14.505479 34 H 5.846722 4.195055 4.457346 4.075873 11.128237 35 H 7.380962 6.887760 6.570539 5.489918 10.810073 36 H 6.016131 4.873213 4.029906 2.575687 9.722625 37 H 10.050959 8.035764 8.076385 3.350295 7.718416 38 H 11.845854 9.956925 9.790487 4.092184 5.621439 39 H 13.941792 12.180505 11.882545 5.839512 3.482474 40 H 12.476410 11.272897 10.585511 4.862117 3.483524 41 H 10.059894 8.801010 8.147312 2.479818 5.636794 42 H 3.934476 3.308130 2.069382 4.966188 12.157639 43 H 4.156223 2.791549 2.085157 5.149727 12.498708 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480953 2.536725 0.000000 14 C 4.054143 3.611947 1.517844 0.000000 15 C 4.643425 4.111864 2.696252 1.578183 0.000000 16 C 5.018697 5.024042 3.890472 2.589626 1.476068 17 C 5.721248 5.707182 4.983684 3.826473 2.448051 18 C 6.284777 5.839591 5.305631 4.376434 2.812225 19 C 5.786443 4.939542 4.521251 3.907070 2.443121 20 C 4.862863 3.893859 3.188296 2.690091 1.466993 21 C 5.469259 4.784384 2.599346 1.466890 1.586841 22 C 6.605585 6.170749 3.887923 2.619219 2.680083 23 C 8.504979 8.403871 6.089639 4.792445 4.887683 24 C 8.791093 8.374648 6.050638 4.834422 4.713794 25 C 10.188468 9.645326 7.335891 6.189475 5.939245 26 C 11.279413 10.864609 8.501258 7.333377 7.179443 27 C 12.568941 12.056979 9.711701 8.584628 8.345366 28 C 12.871969 12.164137 9.905725 8.851942 8.464834 29 C 11.937264 11.096291 8.932984 7.938762 7.450671 30 C 10.574206 9.793200 7.604361 6.569330 6.121652 31 C 14.266672 13.500093 11.267270 10.246653 9.818657 32 H 1.080246 3.137530 4.463051 4.870461 5.410013 33 H 3.151430 1.079548 2.875817 4.061187 4.422737 34 H 5.108436 5.453306 4.159777 2.758252 2.217402 35 H 7.335332 6.886203 6.353192 5.387856 3.813746 36 H 5.941140 4.879560 2.757116 2.175032 2.211891 37 H 9.279943 9.328452 7.031409 5.733235 5.865818 38 H 11.216628 10.979281 8.587191 7.387958 7.377903 39 H 13.423218 12.993616 10.617207 9.476262 9.294566 40 H 12.358181 11.374977 9.326735 8.418724 7.830208 41 H 9.895159 8.986551 6.908940 5.948356 5.393427 42 H 4.146815 2.666900 1.086033 2.177922 2.916998 43 H 3.904030 3.176414 1.092792 2.119450 3.567905 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412414 1.445835 0.000000 19 C 2.785166 2.390190 1.354045 0.000000 20 C 2.439420 2.727575 2.345783 1.339296 0.000000 21 C 2.639349 3.742492 4.076535 3.661168 2.644230 22 C 3.098980 4.148813 4.668496 4.602309 3.857236 23 C 4.749291 5.609988 6.343105 6.641858 6.123269 24 C 4.811607 5.548468 5.976979 6.152888 5.720018 25 C 6.044297 6.595576 6.832127 7.030447 6.759954 26 C 7.159177 7.710261 8.056251 8.351670 8.087683 27 C 8.345900 8.785127 8.996731 9.293473 9.131962 28 C 8.576083 8.897339 8.882099 9.098328 9.044410 29 C 7.680357 7.961044 7.797238 7.909934 7.886758 30 C 6.373866 6.760022 6.696511 6.786553 6.657190 31 C 9.931037 10.175593 10.074922 10.294648 10.315787 32 H 5.543342 6.167361 6.856862 6.517735 5.703032 33 H 5.509469 6.107822 5.994899 4.913679 3.917578 34 H 1.082046 2.112298 3.396604 3.867136 3.430173 35 H 3.310434 2.180532 1.088826 2.160924 3.326602 36 H 3.477933 4.396235 4.395590 3.717341 2.708257 37 H 5.579887 6.385859 7.205927 7.610174 7.134755 38 H 7.260384 7.901068 8.426634 8.776771 8.433003 39 H 9.230032 9.678822 9.961311 10.309206 10.139841 40 H 8.139499 8.316596 7.966263 8.002380 8.075655 41 H 5.784073 6.130868 5.912904 5.877153 5.767667 42 H 4.309707 5.251606 5.279862 4.283551 2.976663 43 H 4.675588 5.871655 6.293832 5.559937 4.225021 21 22 23 24 25 21 C 0.000000 22 C 1.477310 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612451 2.217097 1.367521 0.000000 25 C 4.864762 3.588825 2.539616 1.475933 0.000000 26 C 6.094341 4.721434 3.027925 2.508406 1.400689 27 C 7.280021 5.974062 4.409327 3.779568 2.421931 28 C 7.451469 6.309361 5.209224 4.270200 2.794397 29 C 6.492148 5.521652 4.950951 3.765442 2.422109 30 C 5.132459 4.136805 3.768995 2.486359 1.400123 31 C 8.829299 7.726975 6.620002 5.705070 4.229281 32 H 6.294372 7.318627 9.048198 9.453425 10.878756 33 H 5.001349 6.454714 8.791423 8.601465 9.777313 34 H 2.953123 3.062888 4.299019 4.664304 5.989399 35 H 4.927744 5.331577 6.760882 6.310459 6.977502 36 H 1.085129 2.130247 4.480422 3.913842 4.952654 37 H 4.931725 3.482766 1.080097 2.211507 2.943694 38 H 6.289479 4.841131 2.736478 2.738317 2.162895 39 H 8.220924 6.865431 5.070128 4.653113 3.404467 40 H 6.952783 6.157207 5.890405 4.632795 3.404773 41 H 4.483664 3.744015 4.036263 2.679315 2.147791 42 H 2.759127 4.154210 6.485986 6.218692 7.371961 43 H 3.083972 4.121017 6.096858 6.160404 7.451783 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788619 2.426196 1.399285 0.000000 30 C 2.413387 2.788299 2.407811 1.385971 0.000000 31 C 3.719573 2.453671 1.434885 2.453925 3.720036 32 H 11.912201 13.227357 13.597982 12.712874 11.340583 33 H 11.050040 12.174137 12.166835 11.030193 9.782340 34 H 6.959702 8.219410 8.623791 7.872950 6.547780 35 H 8.154429 8.974736 8.768941 7.694526 6.726246 36 H 6.256180 7.325931 7.326795 6.256150 4.968354 37 H 2.921687 4.252070 5.282794 5.304714 4.305390 38 H 1.084235 2.130900 3.384546 3.872696 3.402244 39 H 2.146555 1.083912 2.157727 3.408184 3.872197 40 H 3.872650 3.408346 2.157133 1.084037 2.147400 41 H 3.392901 3.871563 3.392106 2.144327 1.083297 42 H 8.614285 9.736250 9.782049 8.713817 7.445855 43 H 8.520865 9.748843 10.031388 9.147797 7.829966 31 32 33 34 35 31 C 0.000000 32 H 15.005145 0.000000 33 H 13.455031 4.167123 0.000000 34 H 10.010229 5.501664 6.078740 0.000000 35 H 9.871648 7.869073 6.988854 4.191410 0.000000 36 H 8.644494 6.864057 4.862258 3.962551 5.183409 37 H 6.622139 9.745022 9.769882 5.003874 7.564068 38 H 4.582539 11.781025 11.258074 6.901393 8.593467 39 H 2.675731 14.044717 13.147175 9.023074 9.926038 40 H 2.676287 13.174818 11.215129 8.455992 7.786533 41 H 4.595489 10.705980 8.909289 6.113509 5.973836 42 H 11.090352 5.195928 2.573496 4.785738 6.274874 43 H 11.395762 4.810379 3.531517 4.753167 7.328276 36 37 38 39 40 36 H 0.000000 37 H 5.552375 0.000000 38 H 6.594081 2.277160 0.000000 39 H 8.315439 4.704833 2.453465 0.000000 40 H 6.586712 6.322606 4.956699 4.303558 0.000000 41 H 4.189932 4.777975 4.296511 4.955463 2.475087 42 H 2.491968 7.491325 8.827191 10.691358 8.992457 43 H 3.229496 6.972634 8.524063 10.600447 9.604637 41 42 43 41 H 0.000000 42 H 6.652282 0.000000 43 H 7.230261 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258257 0.0643718 0.0619959 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2692764479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2351234356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2333. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2333. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464435 A.U. after 11 cycles NFock= 11 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 0.000023593 -0.000001117 -0.000016996 2 9 -0.000003421 -0.000002766 -0.000001837 3 9 0.000000816 0.000001666 -0.000001278 4 8 0.000006831 -0.000001283 -0.000005011 5 1 -0.000001081 0.000002977 0.000001017 6 7 -0.000000657 0.000002037 -0.000001060 7 7 -0.000004711 0.000006087 -0.000001446 8 7 0.000005210 -0.000002946 -0.000000946 9 7 -0.000004708 -0.000006939 -0.000001889 10 7 -0.008291483 0.011921139 0.026488526 11 6 0.000000502 0.000002191 -0.000000397 12 6 0.000003788 -0.000001147 0.000000764 13 6 -0.000000350 -0.000000410 0.000005812 14 6 -0.000013253 0.000000204 -0.000013344 15 6 -0.000002802 0.000017816 0.000011726 16 6 0.000004012 -0.000001733 -0.000003944 17 6 0.000002977 0.000001373 -0.000001048 18 6 -0.000003245 -0.000002493 -0.000001289 19 6 -0.000002044 0.000003743 -0.000001120 20 6 -0.000002340 -0.000006970 0.000000188 21 6 0.000011156 -0.000012912 0.000000961 22 6 -0.000003340 -0.000014659 -0.000022870 23 6 -0.000002136 0.000018757 0.000003778 24 6 -0.000003816 -0.000023345 -0.000006877 25 6 -0.000019575 0.000030262 0.000066207 26 6 0.000055895 -0.000000351 -0.000112436 27 6 0.000038179 0.000321833 0.000048195 28 6 0.000205694 -0.000292420 -0.000654205 29 6 -0.000129080 -0.000200398 0.000232891 30 6 0.000005324 -0.000086776 -0.000085673 31 6 0.008112869 -0.011669842 -0.025921653 32 1 0.000000998 0.000001379 -0.000000188 33 1 -0.000000645 0.000002290 0.000000063 34 1 -0.000000328 0.000000232 0.000006022 35 1 -0.000001702 -0.000001442 0.000001855 36 1 0.000008237 -0.000005739 0.000000035 37 1 0.000000877 0.000002828 -0.000000337 38 1 0.000006559 -0.000010730 -0.000014510 39 1 -0.000003101 -0.000005068 0.000009393 40 1 -0.000001513 0.000008697 0.000004909 41 1 0.000003044 -0.000006801 -0.000011205 42 1 -0.000006438 0.000005720 -0.000003439 43 1 0.000005205 0.000007055 0.000002654 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488526 RMS 0.003722190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208080 RMS 0.001967028 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78936 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99869 0.00000 0.00000 0.00001 0.00001 2.99870 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09513 0.00000 0.00000 0.00001 0.00001 2.09513 A7 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92391 0.00001 0.00000 0.00001 0.00001 1.92392 A16 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00356 0.00000 0.00000 0.00000 0.00000 2.00356 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A25 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11381 A26 2.02323 0.00000 0.00000 0.00000 0.00000 2.02324 A27 2.16541 -0.00000 0.00000 -0.00001 -0.00001 2.16540 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A30 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02665 A46 2.12875 0.00000 0.00000 0.00000 0.00000 2.12875 A47 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92574 A48 1.94703 -0.00000 0.00000 -0.00000 -0.00000 1.94703 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19520 0.00001 0.00000 0.00002 0.00002 2.19522 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07827 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D5 -0.84844 -0.00000 0.00000 -0.00000 -0.00000 -0.84844 D6 1.67870 -0.00000 0.00000 -0.00000 -0.00000 1.67870 D7 2.90061 0.00000 0.00000 0.00000 0.00000 2.90061 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11749 -0.00000 0.00000 -0.00000 -0.00000 3.11748 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D19 0.02076 0.00000 0.00000 0.00000 0.00000 0.02076 D20 -0.84266 0.00000 0.00000 0.00001 0.00001 -0.84265 D21 -2.99712 0.00000 0.00000 0.00001 0.00001 -2.99712 D22 1.21314 0.00001 0.00000 0.00001 0.00001 1.21315 D23 2.27001 0.00000 0.00000 0.00000 0.00000 2.27001 D24 0.11554 0.00000 0.00000 0.00001 0.00001 0.11555 D25 -1.95737 0.00000 0.00000 0.00001 0.00001 -1.95737 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13045 0.00000 0.00000 0.00000 0.00000 -3.13045 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17851 -0.00000 0.00000 -0.00000 -0.00000 1.17851 D31 -1.30542 -0.00000 0.00000 -0.00000 -0.00000 -1.30542 D32 -2.61141 -0.00000 0.00000 -0.00000 -0.00000 -2.61141 D33 -2.99297 -0.00000 0.00000 -0.00000 -0.00000 -2.99297 D34 0.80629 -0.00000 0.00000 -0.00000 -0.00000 0.80629 D35 -0.49970 -0.00000 0.00000 -0.00000 -0.00000 -0.49970 D36 -0.89586 -0.00000 0.00000 -0.00000 -0.00000 -0.89587 D37 2.90339 -0.00000 0.00000 -0.00001 -0.00001 2.90339 D38 1.59740 -0.00000 0.00000 -0.00000 -0.00000 1.59740 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58419 0.00000 0.00000 0.00001 0.00001 -2.58418 D41 2.44130 0.00000 0.00000 0.00001 0.00001 2.44131 D42 -0.10998 0.00000 0.00000 0.00001 0.00001 -0.10997 D43 0.08221 -0.00000 0.00000 -0.00000 -0.00000 0.08220 D44 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87292 0.00000 0.00000 0.00001 0.00001 -2.87292 D48 0.28466 0.00000 0.00000 0.00001 0.00001 0.28466 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90591 0.00000 0.00000 0.00000 0.00000 2.90591 D51 2.31275 0.00000 0.00000 0.00000 0.00000 2.31275 D52 -0.81286 0.00000 0.00000 0.00000 0.00000 -0.81286 D53 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D54 3.06260 -0.00000 0.00000 -0.00000 -0.00000 3.06260 D55 -2.55522 0.00000 0.00000 0.00000 0.00000 -2.55522 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16962 -0.00000 0.00000 -0.00000 -0.00000 1.16962 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.23753 -0.00000 0.00000 -0.00001 -0.00001 -0.23753 D60 -2.57427 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28063 -0.00000 0.00000 -0.00000 -0.00000 2.28062 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02926 -0.00000 0.00000 -0.00000 -0.00000 -0.02927 D66 2.91812 -0.00000 0.00000 -0.00000 -0.00000 2.91812 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45766 0.00000 0.00000 0.00000 0.00000 0.45766 D69 0.48157 0.00000 0.00000 0.00000 0.00000 0.48157 D70 -2.49326 0.00000 0.00000 0.00000 0.00000 -2.49326 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71503 -0.00000 0.00000 -0.00000 -0.00000 2.71503 D73 2.79701 -0.00000 0.00000 -0.00000 -0.00000 2.79701 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05472 0.00001 0.00000 0.00002 0.00002 -0.05470 D76 3.07029 0.00001 0.00000 0.00001 0.00001 3.07030 D77 1.28258 0.00001 0.00000 0.00002 0.00002 1.28260 D78 -1.87560 0.00001 0.00000 0.00002 0.00002 -1.87558 D79 -2.67240 0.00001 0.00000 0.00002 0.00002 -2.67239 D80 0.45261 0.00001 0.00000 0.00001 0.00001 0.45262 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D83 -3.12273 0.00000 0.00000 0.00000 0.00000 -3.12273 D84 0.00909 0.00000 0.00000 0.00000 0.00000 0.00910 D85 -2.95912 0.00001 0.00000 0.00002 0.00002 -2.95910 D86 0.18309 0.00001 0.00000 0.00002 0.00002 0.18311 D87 0.19266 0.00001 0.00000 0.00002 0.00002 0.19267 D88 -2.94832 0.00001 0.00000 0.00002 0.00002 -2.94830 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 -0.00000 0.00000 -0.00000 -0.00000 0.00875 D92 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12096 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12521 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044160 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.909208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724400 5.242297 7.312989 2 9 0 -1.079842 8.009332 3.877579 3 9 0 3.941635 9.709722 4.071919 4 8 0 3.115556 5.632570 4.851047 5 1 0 3.284649 5.417824 3.911991 6 7 0 5.204304 7.490591 0.928807 7 7 0 4.351110 6.050413 2.435288 8 7 0 4.957338 7.086307 3.063297 9 7 0 2.066655 7.504991 8.474225 10 7 0 -0.538311 9.415784 15.390049 11 6 0 4.523208 6.341861 1.158478 12 6 0 5.455001 7.932185 2.150732 13 6 0 4.961162 7.155429 4.514573 14 6 0 3.563081 6.916663 5.055140 15 6 0 2.448830 8.029752 4.954468 16 6 0 1.092695 7.556360 4.614517 17 6 0 0.153312 8.430277 4.204050 18 6 0 0.393476 9.849220 4.343179 19 6 0 1.682620 10.263080 4.326760 20 6 0 2.691015 9.393669 4.471624 21 6 0 3.117961 7.538554 6.306896 22 6 0 2.336805 6.872325 7.369157 23 6 0 1.064824 5.466405 8.879201 24 6 0 1.345087 6.720732 9.346341 25 6 0 0.942805 7.281998 10.650824 26 6 0 0.402047 6.471991 11.657391 27 6 0 0.018453 7.014173 12.873359 28 6 0 0.177957 8.385972 13.101421 29 6 0 0.723554 9.205055 12.107006 30 6 0 1.101524 8.651649 10.893712 31 6 0 -0.215917 8.952355 14.360227 32 1 0 4.144532 5.702522 0.374398 33 1 0 5.979375 8.837731 2.416142 34 1 0 0.857354 6.504779 4.712568 35 1 0 -0.447893 10.486470 4.610672 36 1 0 3.762405 8.312168 6.711519 37 1 0 0.506801 4.674303 9.356473 38 1 0 0.286296 5.405206 11.501962 39 1 0 -0.398056 6.379675 13.647193 40 1 0 0.847745 10.267026 12.285751 41 1 0 1.524294 9.279951 10.119086 42 1 0 5.360763 8.121326 4.809242 43 1 0 5.604387 6.365305 4.909745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227074 0.000000 3 F 5.947988 5.305123 0.000000 4 O 2.854608 4.919146 4.232330 0.000000 5 H 3.745928 5.076010 4.344836 0.978026 0.000000 6 N 7.610672 6.960950 4.049448 4.816542 4.108627 7 N 5.598627 5.950866 4.029488 2.745374 1.928252 8 N 5.649084 6.161378 2.988525 2.949841 2.510379 9 N 2.566201 5.593206 5.268462 4.211124 5.162727 10 N 9.368925 11.610699 12.176058 11.778540 12.741449 11 C 6.849845 6.447335 4.490974 4.014928 3.157484 12 C 6.913884 6.759595 3.023388 4.248875 3.759584 13 C 4.686985 6.134218 2.785641 2.416314 2.488588 14 C 3.358889 4.912973 2.985165 1.375074 1.905474 15 C 3.722544 3.689395 2.414469 2.490322 2.933858 16 C 3.610497 2.338413 3.612180 2.801586 3.141901 17 C 4.721974 1.343297 4.000729 4.125610 4.354934 18 C 5.640468 2.402632 3.561246 5.044580 5.308679 19 C 5.841882 3.593375 2.339722 4.875429 5.120062 20 C 5.122655 4.060621 1.350446 3.803954 4.058686 21 C 2.868281 4.872860 3.222970 2.398391 3.203256 22 C 1.742179 5.015713 4.636603 2.912786 3.868589 23 C 1.714142 6.006854 7.027926 4.523177 5.440878 24 C 2.542473 6.119488 6.595124 4.952406 5.915373 25 C 3.989037 7.106122 7.626849 6.409280 7.373686 26 C 4.704742 8.067521 8.975020 7.375234 8.331380 27 C 6.080091 9.117053 10.006133 8.709670 9.670703 28 C 6.766101 9.316823 9.871652 9.180380 10.144312 29 C 6.299821 8.509140 8.670258 8.434054 9.384061 30 C 4.983296 7.375436 7.464758 7.048756 7.998006 31 C 8.197129 10.560377 11.122416 10.608684 11.572057 32 H 7.362941 6.699830 5.456233 4.593917 3.651714 33 H 7.416945 7.256348 2.766649 4.939967 4.603789 34 H 3.017917 2.591064 4.493872 2.424748 2.777437 35 H 6.286711 2.659511 4.490162 6.026301 6.333341 36 H 3.733542 5.618744 2.992118 3.325660 4.054976 37 H 2.445606 6.607430 8.067221 5.293651 6.157244 38 H 4.431949 8.171843 9.332519 7.231256 8.160756 39 H 6.776473 9.928040 11.027602 9.501358 10.452829 40 H 7.123537 8.916845 8.794873 9.049639 9.978633 41 H 4.921064 6.881309 6.526598 6.602101 7.519502 42 H 5.270739 6.508604 2.254013 3.352105 3.524802 43 H 4.700109 6.960395 3.827770 2.595116 2.697113 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354616 0.000000 9 N 8.171803 6.618405 6.148941 0.000000 10 N 15.678377 14.249842 13.695891 7.633192 0.000000 11 C 1.355072 1.320911 2.090695 7.804336 15.414461 12 C 1.323236 2.200140 1.340133 7.186790 14.608230 13 C 3.609594 2.432416 1.452926 4.917235 12.394732 14 C 4.477681 2.869669 2.437246 3.778301 11.396376 15 C 4.908082 3.725952 3.280126 3.579123 10.942826 16 C 5.522147 4.199308 4.190788 3.981027 11.055755 17 C 6.092844 5.139434 5.117250 4.769846 11.250606 18 C 6.353356 5.808085 5.486404 5.035919 11.094568 19 C 5.624503 5.333392 4.734132 4.995599 11.315777 20 C 4.742350 4.252051 3.527538 4.469647 11.386002 21 C 5.768792 4.327189 3.756164 2.409083 9.969754 22 C 7.076927 5.392219 5.045137 1.301699 8.892142 23 C 9.189199 7.257048 7.183347 2.307272 7.781952 24 C 9.291992 7.566251 7.256628 1.377066 6.880182 25 C 10.617038 8.979330 8.586346 2.459746 5.404350 26 C 11.798378 10.040917 9.746103 3.737721 4.845919 27 C 13.030439 11.342578 10.983401 4.877337 3.522989 28 C 13.199939 11.689159 11.193549 5.074865 2.609860 29 C 12.164236 10.800604 10.207972 4.229804 3.523504 30 C 10.838828 9.427151 8.867525 2.846089 4.846649 31 C 14.557424 13.095158 12.564447 6.476884 1.174410 32 H 2.151203 2.100231 3.131405 8.554160 16.161284 33 H 2.151206 3.228119 2.128580 7.333889 14.530542 34 H 5.846763 4.195090 4.457369 4.075892 11.154839 35 H 7.380972 6.887767 6.570541 5.489919 10.832798 36 H 6.016129 4.873218 4.029903 2.575701 9.748385 37 H 10.051047 8.035869 8.076454 3.350269 7.744543 38 H 11.845979 9.957087 9.790597 4.092184 5.646409 39 H 13.941948 12.180714 11.882694 5.839584 3.503595 40 H 12.476713 11.273198 10.585810 4.862336 3.504630 41 H 10.060095 8.801224 8.147516 2.479962 5.661788 42 H 3.934473 3.308131 2.069381 4.966197 12.183111 43 H 4.156225 2.791558 2.085158 5.149751 12.524972 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480958 2.536725 0.000000 14 C 4.054160 3.611957 1.517844 0.000000 15 C 4.643443 4.111876 2.696249 1.578182 0.000000 16 C 5.018729 5.024063 3.890472 2.589627 1.476066 17 C 5.721275 5.707199 4.983682 3.826474 2.448050 18 C 6.284789 5.839596 5.305623 4.376434 2.812226 19 C 5.786441 4.939537 4.521239 3.907068 2.443123 20 C 4.862859 3.893854 3.188280 2.690083 1.466990 21 C 5.469278 4.784392 2.599345 1.466893 1.586844 22 C 6.605625 6.170771 3.887935 2.619235 2.680095 23 C 8.505081 8.403929 6.089681 4.792492 4.887714 24 C 8.791194 8.374713 6.050698 4.834490 4.713845 25 C 10.188610 9.645425 7.335992 6.189588 5.939337 26 C 11.279543 10.864672 8.501321 7.333457 7.179493 27 C 12.569139 12.057095 9.711829 8.584780 8.345476 28 C 12.872198 12.164322 9.905920 8.852151 8.465023 29 C 11.937567 11.096585 8.933271 7.939047 7.450954 30 C 10.574395 9.793370 7.604531 6.569503 6.121814 31 C 14.267451 13.500809 11.268007 10.247415 9.819388 32 H 1.080246 3.137529 4.463056 4.870479 5.410032 33 H 3.151429 1.079548 2.875815 4.061193 4.422745 34 H 5.108481 5.453334 4.159782 2.758253 2.217399 35 H 7.335344 6.886207 6.353184 5.387856 3.813747 36 H 5.941144 4.879554 2.757106 2.175030 2.211892 37 H 9.280054 9.328515 7.031451 5.733279 5.865848 38 H 11.216791 10.979374 8.587273 7.388054 7.377972 39 H 13.423422 12.993737 10.617332 9.476410 9.294675 40 H 12.358485 11.375276 9.327027 8.419009 7.830490 41 H 9.895370 8.986746 6.909140 5.948558 5.393611 42 H 4.146814 2.666895 1.086033 2.177921 2.916989 43 H 3.904037 3.176411 1.092792 2.119449 3.567902 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412414 1.445834 0.000000 19 C 2.785166 2.390190 1.354046 0.000000 20 C 2.439416 2.727573 2.345785 1.339299 0.000000 21 C 2.639350 3.742496 4.076540 3.661173 2.644231 22 C 3.098993 4.148826 4.668509 4.602321 3.857244 23 C 4.749338 5.610029 6.343128 6.641874 6.123286 24 C 4.811666 5.548516 5.977009 6.152915 5.720051 25 C 6.044397 6.595660 6.832187 7.030503 6.760022 26 C 7.159255 7.710321 8.056268 8.351670 8.087696 27 C 8.346043 8.785241 8.996783 9.293504 9.132017 28 C 8.576278 8.897516 8.882249 9.098474 9.044574 29 C 7.680615 7.961292 7.797494 7.910213 7.887049 30 C 6.374012 6.760154 6.696640 6.786696 6.657348 31 C 9.931773 10.176287 10.075563 10.295286 10.316466 32 H 5.543378 6.167392 6.856876 6.517735 5.703029 33 H 5.509484 6.107835 5.994902 4.913673 3.917574 34 H 1.082045 2.112300 3.396604 3.867136 3.430168 35 H 3.310434 2.180532 1.088826 2.160925 3.326604 36 H 3.477933 4.396237 4.395594 3.717343 2.708256 37 H 5.579934 6.385903 7.205951 7.610190 7.134771 38 H 7.260484 7.901155 8.426679 8.776798 8.433040 39 H 9.230176 9.678942 9.961373 10.309245 10.139900 40 H 8.139750 8.316836 7.966515 8.002660 8.075950 41 H 5.784231 6.131002 5.913030 5.877300 5.767841 42 H 4.309699 5.251595 5.279845 4.283530 2.976642 43 H 4.675590 5.871655 6.293826 5.559926 4.225006 21 22 23 24 25 21 C 0.000000 22 C 1.477316 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612498 2.217148 1.367517 0.000000 25 C 4.864857 3.588929 2.539668 1.475983 0.000000 26 C 6.094386 4.721495 3.028006 2.508416 1.400610 27 C 7.280135 5.974205 4.409510 3.779672 2.421945 28 C 7.451665 6.309565 5.209371 4.270345 2.794490 29 C 6.492433 5.521904 4.951030 3.765559 2.422124 30 C 5.132629 4.136956 3.769003 2.486387 1.400047 31 C 8.830046 7.727741 6.620709 5.705780 4.229941 32 H 6.294394 7.318672 9.048316 9.453539 10.878912 33 H 5.001351 6.454726 8.791460 8.601510 9.777388 34 H 2.953120 3.062896 4.299081 4.664373 5.989512 35 H 4.927748 5.331588 6.760895 6.310477 6.977544 36 H 1.085129 2.130251 4.480419 3.913871 4.952728 37 H 4.931735 3.482764 1.080095 2.211492 2.943726 38 H 6.289532 4.841188 2.736554 2.738311 2.162820 39 H 8.221030 6.865559 5.070289 4.653192 3.404456 40 H 6.953067 6.157450 5.890473 4.632891 3.404763 41 H 4.483863 3.744189 4.036281 2.679338 2.147717 42 H 2.759121 4.154213 6.486005 6.218729 7.372035 43 H 3.083968 4.121027 6.096903 6.160467 7.451889 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788397 2.425784 1.399084 0.000000 30 C 2.413169 2.788077 2.407808 1.386074 0.000000 31 C 3.720135 2.454028 1.435450 2.454275 3.720591 32 H 11.912355 13.227584 13.598226 12.713179 11.340777 33 H 11.050068 12.174208 12.166993 11.030477 9.782497 34 H 6.959810 8.219595 8.623997 7.873190 6.547917 35 H 8.154428 8.974760 8.769071 7.694761 6.726355 36 H 6.256190 7.325998 7.326975 6.256448 4.968529 37 H 2.921794 4.252289 5.282922 5.304727 4.305356 38 H 1.084245 2.131020 3.384520 3.872483 3.402052 39 H 2.146625 1.083921 2.157518 3.407779 3.871985 40 H 3.872438 3.407941 2.156919 1.084046 2.147468 41 H 3.392707 3.871347 3.392071 2.144439 1.083302 42 H 8.614309 9.736327 9.782216 8.714100 7.446015 43 H 8.520942 9.748991 10.031590 9.148075 7.830134 31 32 33 34 35 31 C 0.000000 32 H 15.005943 0.000000 33 H 13.455703 4.167122 0.000000 34 H 10.010987 5.501715 6.078761 0.000000 35 H 9.872241 7.869088 6.988854 4.191410 0.000000 36 H 8.645208 6.864064 4.862246 3.962547 5.183412 37 H 6.622809 9.745152 9.769923 5.003937 7.564083 38 H 4.583030 11.781216 11.258130 6.901524 8.593495 39 H 2.675868 14.044954 13.147249 9.023261 9.926075 40 H 2.676414 13.175121 11.215422 8.456222 7.786762 41 H 4.595969 10.706194 8.909470 6.113659 5.973930 42 H 11.091045 5.195928 2.573488 4.785735 6.274857 43 H 11.396507 4.810388 3.531509 4.753173 7.328270 36 37 38 39 40 36 H 0.000000 37 H 5.552369 0.000000 38 H 6.594096 2.277271 0.000000 39 H 8.315500 4.705033 2.453558 0.000000 40 H 6.587016 6.322615 4.956495 4.303143 0.000000 41 H 4.190138 4.777957 4.296352 4.955257 2.475171 42 H 2.491952 7.491343 8.827232 10.691432 8.992750 43 H 3.229483 6.972679 8.524154 10.600590 9.604922 41 42 43 41 H 0.000000 42 H 6.652470 0.000000 43 H 7.230460 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257441 0.0643149 0.0619433 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3979665018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3638237240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1226. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1226. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2527 1761. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452165 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003635 -0.000006839 0.000027678 2 9 0.000003670 -0.000000495 0.000000323 3 9 -0.000004066 -0.000000257 -0.000000422 4 8 0.000002331 0.000000074 0.000003747 5 1 -0.000000850 0.000000379 -0.000002668 6 7 -0.000000079 0.000002420 0.000001010 7 7 -0.000006450 0.000004650 0.000000616 8 7 0.000002935 -0.000002774 0.000001151 9 7 -0.000005168 0.000011972 -0.000002995 10 7 0.009141931 -0.013149033 -0.029212006 11 6 -0.000000052 0.000001421 0.000000173 12 6 0.000004532 0.000000449 -0.000000424 13 6 0.000003423 -0.000000908 0.000005276 14 6 -0.000014637 -0.000000056 -0.000021541 15 6 0.000001270 0.000008154 0.000022193 16 6 -0.000002115 -0.000003424 -0.000003176 17 6 -0.000001583 -0.000004588 -0.000003812 18 6 -0.000001271 0.000003276 -0.000000859 19 6 -0.000001826 -0.000007548 -0.000001630 20 6 0.000001141 0.000009721 -0.000001455 21 6 0.000009566 -0.000005522 0.000002285 22 6 -0.000007741 0.000024485 0.000021981 23 6 -0.000006111 -0.000018115 -0.000009690 24 6 0.000010534 0.000022188 0.000010006 25 6 0.000017661 -0.000033803 -0.000074854 26 6 -0.000043896 -0.000005449 0.000130460 27 6 -0.000044190 -0.000357401 -0.000054275 28 6 -0.000227248 0.000319327 0.000721624 29 6 0.000142125 0.000218626 -0.000256094 30 6 -0.000024304 0.000097277 0.000087906 31 6 -0.008947846 0.012864293 0.028587486 32 1 0.000000989 0.000001380 -0.000000026 33 1 -0.000000574 0.000002280 -0.000000123 34 1 -0.000001499 0.000000017 0.000003623 35 1 -0.000000912 -0.000002180 0.000002674 36 1 0.000007101 -0.000007397 0.000002814 37 1 -0.000000483 -0.000003864 -0.000000967 38 1 -0.000002388 0.000008806 0.000016320 39 1 0.000005951 0.000001792 -0.000010016 40 1 -0.000001953 -0.000011569 -0.000005288 41 1 -0.000003420 0.000006039 0.000013194 42 1 -0.000005950 0.000004949 -0.000003180 43 1 0.000005085 0.000007248 0.000002964 ------------------------------------------------------------------- Cartesian Forces: Max 0.029212006 RMS 0.004104830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313454 RMS 0.002169237 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 -- RFO/linear search Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00001 0.00001 2.78937 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99870 -0.00001 0.00000 -0.00001 -0.00001 2.99869 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92392 -0.00001 0.00000 -0.00001 -0.00001 1.92391 A16 1.89051 0.00000 0.00000 0.00000 0.00000 1.89052 A17 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00356 -0.00000 0.00000 -0.00000 -0.00000 2.00356 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11374 0.00000 0.00000 0.00001 0.00001 2.11375 A25 2.11381 0.00000 0.00000 0.00000 0.00000 2.11381 A26 2.02324 -0.00000 0.00000 -0.00001 -0.00001 2.02323 A27 2.16540 0.00000 0.00000 0.00001 0.00001 2.16540 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A30 2.09289 0.00000 0.00000 0.00000 0.00000 2.09290 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11427 0.00000 0.00000 0.00000 0.00000 2.11428 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02665 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12875 -0.00001 0.00000 -0.00001 -0.00001 2.12875 A47 1.92574 0.00000 0.00000 0.00000 0.00000 1.92575 A48 1.94703 0.00000 0.00000 0.00000 0.00000 1.94703 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19522 -0.00001 0.00000 -0.00002 -0.00002 2.19520 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09553 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10211 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07827 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20785 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13240 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12366 D5 -0.84844 -0.00000 0.00000 -0.00000 -0.00000 -0.84845 D6 1.67870 0.00000 0.00000 0.00000 0.00000 1.67870 D7 2.90061 -0.00000 0.00000 -0.00000 -0.00000 2.90061 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11748 -0.00000 0.00000 -0.00000 -0.00000 3.11748 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D19 0.02076 0.00000 0.00000 0.00000 0.00000 0.02076 D20 -0.84265 0.00001 0.00000 0.00001 0.00001 -0.84264 D21 -2.99712 0.00001 0.00000 0.00001 0.00001 -2.99711 D22 1.21315 0.00000 0.00000 0.00001 0.00001 1.21316 D23 2.27001 0.00000 0.00000 0.00001 0.00001 2.27002 D24 0.11555 0.00000 0.00000 0.00001 0.00001 0.11555 D25 -1.95737 0.00000 0.00000 0.00000 0.00000 -1.95736 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13045 0.00000 0.00000 0.00000 0.00000 -3.13044 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13506 D30 1.17851 -0.00000 0.00000 -0.00000 -0.00000 1.17850 D31 -1.30542 -0.00000 0.00000 -0.00001 -0.00001 -1.30543 D32 -2.61141 -0.00000 0.00000 -0.00000 -0.00000 -2.61142 D33 -2.99297 -0.00000 0.00000 -0.00000 -0.00000 -2.99297 D34 0.80629 -0.00000 0.00000 -0.00001 -0.00001 0.80628 D35 -0.49970 -0.00000 0.00000 -0.00000 -0.00000 -0.49971 D36 -0.89587 -0.00000 0.00000 -0.00000 -0.00000 -0.89587 D37 2.90339 -0.00000 0.00000 -0.00000 -0.00000 2.90338 D38 1.59740 -0.00000 0.00000 -0.00000 -0.00000 1.59740 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03290 D40 -2.58418 -0.00000 0.00000 -0.00000 -0.00000 -2.58418 D41 2.44131 0.00000 0.00000 0.00000 0.00000 2.44131 D42 -0.10997 0.00000 0.00000 0.00000 0.00000 -0.10997 D43 0.08220 -0.00000 0.00000 -0.00000 -0.00000 0.08220 D44 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87292 0.00000 0.00000 0.00000 0.00000 -2.87292 D48 0.28466 0.00000 0.00000 0.00000 0.00000 0.28467 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90591 0.00000 0.00000 0.00000 0.00000 2.90591 D51 2.31275 0.00000 0.00000 0.00000 0.00000 2.31275 D52 -0.81286 0.00000 0.00000 0.00000 0.00000 -0.81285 D53 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D54 3.06260 -0.00000 0.00000 -0.00000 -0.00000 3.06259 D55 -2.55522 0.00000 0.00000 0.00000 0.00000 -2.55521 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16962 0.00000 0.00000 0.00000 0.00000 1.16962 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.23753 0.00000 0.00000 0.00000 0.00000 -0.23753 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28062 0.00000 0.00000 0.00001 0.00001 2.28063 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02927 D66 2.91812 -0.00000 0.00000 -0.00000 -0.00000 2.91811 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45766 0.00000 0.00000 0.00000 0.00000 0.45766 D69 0.48157 0.00000 0.00000 0.00000 0.00000 0.48157 D70 -2.49326 0.00000 0.00000 0.00000 0.00000 -2.49326 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71503 -0.00000 0.00000 -0.00000 -0.00000 2.71502 D73 2.79701 -0.00000 0.00000 -0.00000 -0.00000 2.79701 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05470 0.00001 0.00000 0.00002 0.00002 -0.05469 D76 3.07030 0.00001 0.00000 0.00002 0.00002 3.07032 D77 1.28260 0.00001 0.00000 0.00001 0.00001 1.28261 D78 -1.87558 0.00001 0.00000 0.00001 0.00001 -1.87557 D79 -2.67239 0.00001 0.00000 0.00002 0.00002 -2.67237 D80 0.45262 0.00001 0.00000 0.00002 0.00002 0.45263 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D83 -3.12273 0.00000 0.00000 0.00000 0.00000 -3.12273 D84 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D85 -2.95910 0.00001 0.00000 0.00001 0.00001 -2.95909 D86 0.18311 0.00001 0.00000 0.00001 0.00001 0.18312 D87 0.19267 0.00001 0.00000 0.00001 0.00001 0.19269 D88 -2.94830 0.00001 0.00000 0.00001 0.00001 -2.94829 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 0.00000 0.00000 0.00000 0.00000 0.00875 D92 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12096 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12521 0.00000 0.00000 0.00000 0.00000 3.12521 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044215 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724251 5.242611 7.313734 2 9 0 -1.080030 8.009453 3.878228 3 9 0 3.941456 9.709824 4.072375 4 8 0 3.115345 5.632726 4.851807 5 1 0 3.284420 5.417907 3.912762 6 7 0 5.204051 7.490412 0.929408 7 7 0 4.350855 6.050371 2.436018 8 7 0 4.957121 7.086299 3.063933 9 7 0 2.066495 7.505386 8.474827 10 7 0 -0.531063 9.405864 15.366652 11 6 0 4.522933 6.341716 1.159182 12 6 0 5.454785 7.932096 2.151292 13 6 0 4.960972 7.155531 4.515201 14 6 0 3.562894 6.916827 5.055800 15 6 0 2.448655 8.029924 4.955067 16 6 0 1.092509 7.556516 4.615168 17 6 0 0.153128 8.430411 4.204652 18 6 0 0.393306 9.849363 4.343679 19 6 0 1.682451 10.263210 4.327212 20 6 0 2.690842 9.393808 4.472123 21 6 0 3.117798 7.538813 6.307516 22 6 0 2.336646 6.872659 7.369818 23 6 0 1.064673 5.466787 8.879907 24 6 0 1.344936 6.721152 9.346956 25 6 0 0.942656 7.282474 10.651358 26 6 0 0.401886 6.472420 11.657992 27 6 0 0.018283 7.014556 12.873858 28 6 0 0.177815 8.386575 13.101794 29 6 0 0.723474 9.205765 12.107217 30 6 0 1.101396 8.652230 10.894084 31 6 0 -0.215916 8.952816 14.360062 32 1 0 4.144226 5.702324 0.375159 33 1 0 5.979185 8.837650 2.416622 34 1 0 0.857160 6.504944 4.713297 35 1 0 -0.448055 10.486637 4.611141 36 1 0 3.762254 8.312445 6.712082 37 1 0 0.506651 4.674708 9.357225 38 1 0 0.286168 5.405636 11.502600 39 1 0 -0.398211 6.380099 13.647720 40 1 0 0.847654 10.267744 12.285866 41 1 0 1.524160 9.280440 10.119388 42 1 0 5.360593 8.121443 4.809792 43 1 0 5.604190 6.365428 4.910424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227055 0.000000 3 F 5.947975 5.305118 0.000000 4 O 2.854544 4.919132 4.232341 0.000000 5 H 3.745860 5.075995 4.344850 0.978028 0.000000 6 N 7.610601 6.960935 4.049466 4.816524 4.108608 7 N 5.598539 5.950839 4.029500 2.745350 1.928228 8 N 5.649022 6.161370 2.988547 2.949832 2.510372 9 N 2.566207 5.593158 5.268454 4.211082 5.162687 10 N 9.341766 11.585991 12.151399 11.751375 12.714295 11 C 6.849757 6.447306 4.490987 4.014904 3.157458 12 C 6.913829 6.759593 3.023415 4.248866 3.759575 13 C 4.686941 6.134217 2.785664 2.416315 2.488593 14 C 3.358850 4.912967 2.985175 1.375074 1.905477 15 C 3.722524 3.689393 2.414470 2.490321 2.933860 16 C 3.610473 2.338409 3.612182 2.801577 3.141894 17 C 4.721958 1.343294 4.000728 4.125601 4.354924 18 C 5.640462 2.402630 3.561242 5.044574 5.308675 19 C 5.841873 3.593371 2.339718 4.875426 5.120062 20 C 5.122645 4.060619 1.350444 3.803959 4.058695 21 C 2.868274 4.872853 3.222974 2.398387 3.203256 22 C 1.742192 5.015692 4.636599 2.912763 3.868567 23 C 1.714117 6.006804 7.027917 4.523095 5.440790 24 C 2.542431 6.119408 6.595095 4.952311 5.915278 25 C 3.988943 7.105987 7.626786 6.409138 7.373544 26 C 4.704642 8.067420 8.975017 7.375100 8.331242 27 C 6.079893 9.116878 10.006092 8.709452 9.670480 28 C 6.765915 9.316574 9.871494 9.180144 10.144076 29 C 6.299652 8.508821 8.669958 8.433779 9.383784 30 C 4.983207 7.375230 7.464594 7.048582 7.997831 31 C 8.196378 10.559615 11.121750 10.607885 11.571258 32 H 7.362842 6.699790 5.456242 4.593889 3.651683 33 H 7.416905 7.256357 2.766685 4.939964 4.603785 34 H 3.017881 2.591060 4.493876 2.424737 2.777426 35 H 6.286711 2.659511 4.490157 6.026293 6.333335 36 H 3.733541 5.618741 2.992130 3.325659 4.054981 37 H 2.445591 6.607381 8.067213 5.293569 6.157152 38 H 4.431846 8.171745 9.332493 7.231104 8.160595 39 H 6.776290 9.927872 11.027558 9.501144 10.452608 40 H 7.123375 8.916514 8.794562 9.049367 9.978357 41 H 4.920955 6.881082 6.526413 6.601901 7.519301 42 H 5.270711 6.508608 2.254038 3.352107 3.524807 43 H 4.700059 6.960391 3.827793 2.595118 2.697120 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171770 6.618351 6.148912 0.000000 10 N 15.652300 14.223000 13.669580 7.606338 0.000000 11 C 1.355072 1.320910 2.090694 7.804286 15.387790 12 C 1.323236 2.200141 1.340133 7.186771 14.582458 13 C 3.609591 2.432412 1.452924 4.917217 12.368525 14 C 4.477668 2.869649 2.437237 3.778274 11.369672 15 C 4.908077 3.725937 3.280125 3.579091 10.916639 16 C 5.522135 4.199284 4.190782 3.980983 11.029527 17 C 6.092835 5.139413 5.117247 4.769804 11.225411 18 C 6.353359 5.808073 5.486408 5.035888 11.070550 19 C 5.624513 5.333386 4.734142 4.995577 11.291763 20 C 4.742358 4.252051 3.527550 4.469629 11.360967 21 C 5.768782 4.327168 3.756156 2.409064 9.943239 22 C 7.076900 5.392177 5.045114 1.301679 8.865113 23 C 9.189121 7.256946 7.183281 2.307298 7.755034 24 C 9.291913 7.566145 7.256555 1.377055 6.853013 25 C 10.616923 8.979182 8.586235 2.459674 5.377232 26 C 11.798288 10.040781 9.746017 3.737711 4.819714 27 C 13.030292 11.342369 10.983255 4.877250 3.497735 28 C 13.199740 11.688921 11.193352 5.074685 2.582836 29 C 12.163939 10.800300 10.207687 4.229569 3.498259 30 C 10.838652 9.426958 8.867357 2.845958 4.820451 31 C 14.556687 13.094366 12.563707 6.476145 1.147951 32 H 2.151204 2.100231 3.131404 8.554099 16.134416 33 H 2.151206 3.228121 2.128581 7.333888 14.505498 34 H 5.846745 4.195061 4.457359 4.075841 11.128183 35 H 7.380977 6.887754 6.570546 5.489890 10.809994 36 H 6.016132 4.873208 4.029905 2.575696 9.722639 37 H 10.050963 8.035761 8.076384 3.350295 7.718412 38 H 11.845854 9.956921 9.790482 4.092179 5.621439 39 H 13.941794 12.180502 11.882544 5.839510 3.482474 40 H 12.476414 11.272894 10.585525 4.862120 3.483524 41 H 10.059897 8.801007 8.147326 2.479824 5.636794 42 H 3.934474 3.308129 2.069381 4.966194 12.157657 43 H 4.156223 2.791558 2.085158 5.149733 12.498731 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480954 2.536725 0.000000 14 C 4.054141 3.611951 1.517844 0.000000 15 C 4.643428 4.111878 2.696253 1.578183 0.000000 16 C 5.018704 5.024062 3.890474 2.589625 1.476069 17 C 5.721252 5.707203 4.983685 3.826472 2.448051 18 C 6.284778 5.839610 5.305631 4.376434 2.812226 19 C 5.786439 4.939557 4.521251 3.907069 2.443120 20 C 4.862859 3.893871 3.188295 2.690090 1.466993 21 C 5.469259 4.784389 2.599343 1.466891 1.586840 22 C 6.605585 6.170754 3.887922 2.619220 2.680080 23 C 8.504979 8.403874 6.089636 4.792444 4.887683 24 C 8.791091 8.374653 6.050641 4.834423 4.713784 25 C 10.188465 9.645333 7.335898 6.189476 5.939229 26 C 11.279411 10.864611 8.501256 7.333376 7.179434 27 C 12.568939 12.056984 9.711704 8.584629 8.345354 28 C 12.871964 12.164146 9.905737 8.851945 8.464813 29 C 11.937258 11.096304 8.933003 7.938767 7.450644 30 C 10.574201 9.793212 7.604379 6.569335 6.121625 31 C 14.266667 13.500103 11.267284 10.246656 9.818635 32 H 1.080246 3.137530 4.463052 4.870458 5.410013 33 H 3.151430 1.079548 2.875816 4.061193 4.422756 34 H 5.108450 5.453328 4.159781 2.758251 2.217402 35 H 7.335334 6.886222 6.353191 5.387854 3.813745 36 H 5.941137 4.879563 2.757111 2.175032 2.211891 37 H 9.279943 9.328455 7.031405 5.733234 5.865820 38 H 11.216627 10.979279 8.587181 7.387954 7.377901 39 H 13.423216 12.993619 10.617205 9.476261 9.294557 40 H 12.358174 11.374994 9.326761 8.418730 7.830175 41 H 9.895152 8.986567 6.908967 5.948363 5.393393 42 H 4.146813 2.666898 1.086033 2.177922 2.916996 43 H 3.904036 3.176410 1.092792 2.119450 3.567905 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412413 1.445835 0.000000 19 C 2.785165 2.390189 1.354045 0.000000 20 C 2.439420 2.727575 2.345784 1.339295 0.000000 21 C 2.639346 3.742492 4.076537 3.661170 2.644233 22 C 3.098973 4.148808 4.668496 4.602310 3.857238 23 C 4.749289 5.609990 6.343112 6.641864 6.123274 24 C 4.811587 5.548446 5.976962 6.152879 5.720013 25 C 6.044266 6.595539 6.832095 7.030428 6.759944 26 C 7.159161 7.710245 8.056239 8.351663 8.087678 27 C 8.345876 8.785099 8.996707 9.293459 9.131953 28 C 8.576041 8.897284 8.882047 9.098295 9.044393 29 C 7.680300 7.960967 7.797163 7.909886 7.886733 30 C 6.373810 6.759949 6.696441 6.786508 6.657167 31 C 9.930992 10.175532 10.074864 10.294611 10.315768 32 H 5.543345 6.167360 6.856857 6.517725 5.703024 33 H 5.509493 6.107850 5.994928 4.913705 3.917601 34 H 1.082046 2.112298 3.396604 3.867135 3.430173 35 H 3.310433 2.180533 1.088826 2.160924 3.326601 36 H 3.477933 4.396238 4.395596 3.717348 2.708263 37 H 5.579888 6.385866 7.205938 7.610183 7.134761 38 H 7.260385 7.901077 8.426645 8.776778 8.433006 39 H 9.230017 9.678806 9.961299 10.309199 10.139837 40 H 8.139430 8.316500 7.966166 8.002317 8.075623 41 H 5.784002 6.130773 5.912810 5.877091 5.767634 42 H 4.309705 5.251604 5.279859 4.283547 2.976659 43 H 4.675589 5.871656 6.293832 5.559936 4.225020 21 22 23 24 25 21 C 0.000000 22 C 1.477310 0.000000 23 C 3.889191 2.423791 0.000000 24 C 3.612451 2.217097 1.367521 0.000000 25 C 4.864763 3.588825 2.539615 1.475933 0.000000 26 C 6.094339 4.721432 3.027926 2.508405 1.400689 27 C 7.280020 5.974061 4.409327 3.779568 2.421931 28 C 7.451470 6.309361 5.209222 4.270200 2.794397 29 C 6.492153 5.521653 4.950949 3.765442 2.422109 30 C 5.132464 4.136806 3.768992 2.486359 1.400123 31 C 8.829301 7.726975 6.620000 5.705069 4.229281 32 H 6.294370 7.318625 9.048197 9.453421 10.878749 33 H 5.001357 6.454722 8.791428 8.601474 9.777325 34 H 2.953117 3.062874 4.299008 4.664276 5.989360 35 H 4.927744 5.331575 6.760888 6.310439 6.977461 36 H 1.085129 2.130248 4.480422 3.913847 4.952663 37 H 4.931725 3.482766 1.080097 2.211506 2.943692 38 H 6.289473 4.841127 2.736481 2.738316 2.162894 39 H 8.220921 6.865429 5.070129 4.653112 3.404466 40 H 6.952790 6.157209 5.890402 4.632795 3.404773 41 H 4.483672 3.744019 4.036259 2.679314 2.147791 42 H 2.759124 4.154209 6.485983 6.218696 7.371970 43 H 3.083966 4.121013 6.096849 6.160406 7.451792 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788619 2.426196 1.399285 0.000000 30 C 2.413387 2.788299 2.407811 1.385971 0.000000 31 C 3.719573 2.453671 1.434885 2.453925 3.720036 32 H 11.912198 13.227352 13.597972 12.712860 11.340570 33 H 11.050045 12.174146 12.166851 11.030215 9.782361 34 H 6.959678 8.219379 8.623742 7.872888 6.547719 35 H 8.154413 8.974704 8.768874 7.694431 6.726160 36 H 6.256180 7.325934 7.326807 6.256171 4.968376 37 H 2.921690 4.252070 5.282791 5.304709 4.305385 38 H 1.084235 2.130900 3.384547 3.872697 3.402244 39 H 2.146555 1.083912 2.157727 3.408184 3.872197 40 H 3.872650 3.408346 2.157133 1.084037 2.147400 41 H 3.392901 3.871563 3.392106 2.144327 1.083297 42 H 8.614284 9.736254 9.782064 8.713842 7.445879 43 H 8.520862 9.748846 10.031406 9.147826 7.829994 31 32 33 34 35 31 C 0.000000 32 H 15.005134 0.000000 33 H 13.455048 4.167123 0.000000 34 H 10.010178 5.501676 6.078764 0.000000 35 H 9.871573 7.869068 6.988883 4.191409 0.000000 36 H 8.644508 6.864053 4.862263 3.962546 5.183413 37 H 6.622136 9.745022 9.769887 5.003867 7.564079 38 H 4.582539 11.781026 11.258072 6.901388 8.593479 39 H 2.675730 14.044714 13.147179 9.023052 9.926022 40 H 2.676287 13.174800 11.215157 8.455918 7.786410 41 H 4.595489 10.705963 8.909316 6.113435 5.973720 42 H 11.090370 5.195926 2.573494 4.785738 6.274870 43 H 11.395783 4.810388 3.531509 4.753169 7.328275 36 37 38 39 40 36 H 0.000000 37 H 5.552374 0.000000 38 H 6.594071 2.277170 0.000000 39 H 8.315438 4.704836 2.453466 0.000000 40 H 6.586740 6.322600 4.956700 4.303558 0.000000 41 H 4.189965 4.777968 4.296511 4.955463 2.475087 42 H 2.491963 7.491321 8.827179 10.691356 8.992491 43 H 3.229485 6.972624 8.524045 10.600443 9.604678 41 42 43 41 H 0.000000 42 H 6.652315 0.000000 43 H 7.230300 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258266 0.0643720 0.0619959 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2697679062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2356148831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3011. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464435 A.U. after 11 cycles NFock= 11 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 0.000023531 -0.000001093 -0.000017024 2 9 -0.000003428 -0.000002767 -0.000001811 3 9 0.000000824 0.000001683 -0.000001245 4 8 0.000006711 -0.000001220 -0.000005095 5 1 -0.000001029 0.000002954 0.000001031 6 7 -0.000000649 0.000002031 -0.000001059 7 7 -0.000004594 0.000006016 -0.000001441 8 7 0.000004962 -0.000002765 -0.000000949 9 7 -0.000004656 -0.000006960 -0.000001864 10 7 -0.008291784 0.011921222 0.026488390 11 6 0.000000519 0.000002181 -0.000000398 12 6 0.000003778 -0.000001141 0.000000762 13 6 -0.000000346 -0.000000394 0.000005634 14 6 -0.000012984 0.000000114 -0.000012846 15 6 -0.000002836 0.000017654 0.000011361 16 6 0.000003984 -0.000001669 -0.000003839 17 6 0.000002927 0.000001392 -0.000000964 18 6 -0.000003211 -0.000002531 -0.000001224 19 6 -0.000002034 0.000003779 -0.000001123 20 6 -0.000002333 -0.000007005 0.000000190 21 6 0.000011103 -0.000012785 0.000000897 22 6 -0.000003291 -0.000014705 -0.000022861 23 6 -0.000002124 0.000018753 0.000003783 24 6 -0.000003847 -0.000023334 -0.000006890 25 6 -0.000019546 0.000030255 0.000066219 26 6 0.000055785 -0.000000331 -0.000112480 27 6 0.000038227 0.000321824 0.000048213 28 6 0.000205702 -0.000292422 -0.000654201 29 6 -0.000129113 -0.000200392 0.000232878 30 6 0.000005429 -0.000086796 -0.000085632 31 6 0.008113155 -0.011669922 -0.025921524 32 1 0.000001000 0.000001378 -0.000000188 33 1 -0.000000629 0.000002280 0.000000063 34 1 -0.000000294 0.000000214 0.000005910 35 1 -0.000001714 -0.000001427 0.000001781 36 1 0.000008128 -0.000005656 0.000000048 37 1 0.000000895 0.000002820 -0.000000330 38 1 0.000006578 -0.000010733 -0.000014501 39 1 -0.000003115 -0.000005065 0.000009387 40 1 -0.000001505 0.000008695 0.000004912 41 1 0.000003018 -0.000006796 -0.000011215 42 1 -0.000006357 0.000005666 -0.000003371 43 1 0.000005161 0.000006997 0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488390 RMS 0.003722189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208076 RMS 0.001967028 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 -- RFO/linear search Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99869 0.00000 0.00000 0.00001 0.00001 2.99870 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64388 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09513 0.00000 0.00000 0.00001 0.00001 2.09513 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92391 0.00001 0.00000 0.00001 0.00001 1.92392 A16 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00356 0.00000 0.00000 0.00000 0.00000 2.00356 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A25 2.11381 -0.00000 0.00000 -0.00000 -0.00000 2.11381 A26 2.02323 0.00000 0.00000 0.00000 0.00000 2.02324 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16540 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A30 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02665 A46 2.12875 0.00000 0.00000 0.00000 0.00000 2.12875 A47 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A48 1.94703 -0.00000 0.00000 -0.00000 -0.00000 1.94703 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19520 0.00001 0.00000 0.00002 0.00002 2.19522 A51 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10211 -0.00001 0.00000 -0.00001 -0.00001 2.10210 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20785 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09529 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13240 -0.00000 0.00000 -0.00000 -0.00000 3.13240 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12366 -0.00000 0.00000 -0.00000 -0.00000 3.12365 D5 -0.84845 -0.00000 0.00000 -0.00000 -0.00000 -0.84845 D6 1.67870 -0.00000 0.00000 -0.00000 -0.00000 1.67869 D7 2.90061 0.00000 0.00000 0.00000 0.00000 2.90061 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11748 -0.00000 0.00000 -0.00000 -0.00000 3.11748 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D19 0.02076 0.00000 0.00000 0.00000 0.00000 0.02076 D20 -0.84264 0.00000 0.00000 0.00001 0.00001 -0.84264 D21 -2.99711 0.00000 0.00000 0.00001 0.00001 -2.99710 D22 1.21316 0.00001 0.00000 0.00001 0.00001 1.21317 D23 2.27002 0.00000 0.00000 0.00000 0.00000 2.27002 D24 0.11555 0.00000 0.00000 0.00001 0.00001 0.11556 D25 -1.95736 0.00000 0.00000 0.00001 0.00001 -1.95736 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17850 -0.00000 0.00000 -0.00000 -0.00000 1.17850 D31 -1.30543 -0.00000 0.00000 -0.00000 -0.00000 -1.30543 D32 -2.61142 -0.00000 0.00000 -0.00000 -0.00000 -2.61142 D33 -2.99297 -0.00000 0.00000 -0.00000 -0.00000 -2.99297 D34 0.80628 -0.00000 0.00000 -0.00000 -0.00000 0.80628 D35 -0.49971 -0.00000 0.00000 -0.00000 -0.00000 -0.49971 D36 -0.89587 -0.00000 0.00000 -0.00000 -0.00000 -0.89587 D37 2.90338 -0.00000 0.00000 -0.00001 -0.00001 2.90338 D38 1.59740 -0.00000 0.00000 -0.00000 -0.00000 1.59739 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58418 0.00000 0.00000 0.00001 0.00001 -2.58417 D41 2.44131 0.00000 0.00000 0.00001 0.00001 2.44132 D42 -0.10997 0.00000 0.00000 0.00001 0.00001 -0.10996 D43 0.08220 -0.00000 0.00000 -0.00000 -0.00000 0.08220 D44 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87292 0.00000 0.00000 0.00001 0.00001 -2.87291 D48 0.28467 0.00000 0.00000 0.00001 0.00001 0.28467 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90591 0.00000 0.00000 0.00000 0.00000 2.90592 D51 2.31275 0.00000 0.00000 0.00000 0.00000 2.31275 D52 -0.81285 0.00000 0.00000 0.00000 0.00000 -0.81285 D53 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D54 3.06259 -0.00000 0.00000 -0.00000 -0.00000 3.06259 D55 -2.55521 0.00000 0.00000 0.00000 0.00000 -2.55521 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16962 -0.00000 0.00000 -0.00000 -0.00000 1.16962 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.23753 -0.00000 0.00000 -0.00001 -0.00001 -0.23753 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28063 -0.00000 0.00000 -0.00000 -0.00000 2.28063 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02927 D66 2.91811 -0.00000 0.00000 -0.00000 -0.00000 2.91811 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45766 0.00000 0.00000 0.00000 0.00000 0.45767 D69 0.48157 0.00000 0.00000 0.00000 0.00000 0.48157 D70 -2.49326 0.00000 0.00000 0.00000 0.00000 -2.49326 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71502 -0.00000 0.00000 -0.00000 -0.00000 2.71502 D73 2.79701 -0.00000 0.00000 -0.00000 -0.00000 2.79701 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05469 0.00001 0.00000 0.00002 0.00002 -0.05467 D76 3.07032 0.00001 0.00000 0.00001 0.00001 3.07033 D77 1.28261 0.00001 0.00000 0.00002 0.00002 1.28263 D78 -1.87557 0.00001 0.00000 0.00002 0.00002 -1.87555 D79 -2.67237 0.00001 0.00000 0.00002 0.00002 -2.67236 D80 0.45263 0.00001 0.00000 0.00001 0.00001 0.45265 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D83 -3.12273 0.00000 0.00000 0.00000 0.00000 -3.12272 D84 0.00909 0.00000 0.00000 0.00000 0.00000 0.00910 D85 -2.95909 0.00001 0.00000 0.00002 0.00002 -2.95907 D86 0.18312 0.00001 0.00000 0.00002 0.00002 0.18314 D87 0.19269 0.00001 0.00000 0.00002 0.00002 0.19270 D88 -2.94829 0.00001 0.00000 0.00002 0.00002 -2.94827 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 -0.00000 0.00000 -0.00000 -0.00000 0.00875 D92 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12096 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12521 -0.00000 0.00000 -0.00000 -0.00000 3.12521 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044159 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.908385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724439 5.242279 7.313003 2 9 0 -1.079841 8.009369 3.877628 3 9 0 3.941652 9.709713 4.071915 4 8 0 3.115546 5.632567 4.851037 5 1 0 3.284626 5.417828 3.911977 6 7 0 5.204295 7.490587 0.928795 7 7 0 4.351079 6.050419 2.435272 8 7 0 4.957333 7.086295 3.063284 9 7 0 2.066664 7.504985 8.474223 10 7 0 -0.538365 9.415797 15.390020 11 6 0 4.523177 6.341871 1.158463 12 6 0 5.455009 7.932169 2.150721 13 6 0 4.961163 7.155412 4.514561 14 6 0 3.563083 6.916655 5.055134 15 6 0 2.448842 8.029756 4.954483 16 6 0 1.092698 7.556377 4.614544 17 6 0 0.153320 8.430303 4.204088 18 6 0 0.393498 9.849244 4.343218 19 6 0 1.682646 10.263091 4.326786 20 6 0 2.691035 9.393671 4.471638 21 6 0 3.117982 7.538542 6.306899 22 6 0 2.336826 6.872314 7.369161 23 6 0 1.064855 5.466391 8.879211 24 6 0 1.345101 6.720724 9.346342 25 6 0 0.942806 7.281995 10.650819 26 6 0 0.402086 6.471982 11.657402 27 6 0 0.018477 7.014168 12.873363 28 6 0 0.177930 8.385977 13.101403 29 6 0 0.723490 9.205066 12.106973 30 6 0 1.101474 8.651656 10.893685 31 6 0 -0.215959 8.952364 14.360202 32 1 0 4.144483 5.702544 0.374381 33 1 0 5.979402 8.837702 2.416135 34 1 0 0.857348 6.504798 4.712599 35 1 0 -0.447862 10.486500 4.610724 36 1 0 3.762439 8.312145 6.711521 37 1 0 0.506837 4.674287 9.356486 38 1 0 0.286376 5.405190 11.501989 39 1 0 -0.398002 6.379667 13.647210 40 1 0 0.847640 10.267045 12.285700 41 1 0 1.524216 9.279962 10.119047 42 1 0 5.360771 8.121306 4.809229 43 1 0 5.604385 6.365284 4.909729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227101 0.000000 3 F 5.947996 5.305121 0.000000 4 O 2.854607 4.919145 4.232328 0.000000 5 H 3.745928 5.076006 4.344829 0.978026 0.000000 6 N 7.610676 6.960971 4.049443 4.816544 4.108629 7 N 5.598623 5.950863 4.029475 2.745371 1.928250 8 N 5.649080 6.161387 2.988522 2.949842 2.510381 9 N 2.566202 5.593173 5.268464 4.211126 5.162727 10 N 9.368924 11.610616 12.176059 11.778542 12.741447 11 C 6.849847 6.447342 4.490962 4.014927 3.157483 12 C 6.913885 6.759617 3.023392 4.248878 3.759587 13 C 4.686975 6.134220 2.785640 2.416314 2.488590 14 C 3.358887 4.912972 2.985164 1.375074 1.905473 15 C 3.722554 3.689395 2.414469 2.490323 2.933858 16 C 3.610516 2.338413 3.612180 2.801586 3.141900 17 C 4.721999 1.343297 4.000728 4.125610 4.354929 18 C 5.640493 2.402632 3.561246 5.044580 5.308675 19 C 5.841900 3.593374 2.339721 4.875427 5.120056 20 C 5.122668 4.060621 1.350446 3.803953 4.058682 21 C 2.868280 4.872859 3.222975 2.398391 3.203257 22 C 1.742179 5.015707 4.636607 2.912787 3.868589 23 C 1.714142 6.006854 7.027932 4.523177 5.440878 24 C 2.542473 6.119460 6.595128 4.952407 5.915372 25 C 3.989036 7.106075 7.626851 6.409281 7.373685 26 C 4.704741 8.067500 8.975023 7.375235 8.331380 27 C 6.080091 9.117016 10.006136 8.709671 9.670702 28 C 6.766100 9.316752 9.871653 9.180381 10.144310 29 C 6.299820 8.509043 8.670259 8.434055 9.384058 30 C 4.983295 7.375346 7.464760 7.048757 7.998003 31 C 8.197128 10.560299 11.122417 10.608685 11.572055 32 H 7.362943 6.699832 5.456217 4.593915 3.651712 33 H 7.416947 7.256378 2.766666 4.939971 4.603792 34 H 3.017930 2.591064 4.493872 2.424749 2.777441 35 H 6.286737 2.659512 4.490162 6.026300 6.333337 36 H 3.733538 5.618746 2.992128 3.325659 4.054975 37 H 2.445607 6.607436 8.067227 5.293650 6.157243 38 H 4.431949 8.171853 9.332521 7.231256 8.160757 39 H 6.776473 9.928020 11.027605 9.501359 10.452830 40 H 7.123536 8.916724 8.794873 9.049640 9.978629 41 H 4.921063 6.881194 6.526598 6.602102 7.519497 42 H 5.270730 6.508602 2.254011 3.352105 3.524803 43 H 4.700090 6.960397 3.827769 2.595118 2.697121 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354616 0.000000 9 N 8.171806 6.618402 6.148945 0.000000 10 N 15.678380 14.249839 13.695900 7.633192 0.000000 11 C 1.355072 1.320911 2.090695 7.804335 15.414455 12 C 1.323236 2.200140 1.340132 7.186796 14.608241 13 C 3.609594 2.432417 1.452926 4.917240 12.394747 14 C 4.477683 2.869665 2.437247 3.778303 11.396379 15 C 4.908094 3.725950 3.280133 3.579108 10.942804 16 C 5.522165 4.199307 4.190798 3.981001 11.055708 17 C 6.092861 5.139430 5.117258 4.769817 11.250542 18 C 6.353370 5.808079 5.486411 5.035895 11.094506 19 C 5.624512 5.333382 4.734136 4.995583 11.315739 20 C 4.742356 4.252043 3.527542 4.469638 11.385981 21 C 5.768796 4.327186 3.756165 2.409084 9.969756 22 C 7.076931 5.392216 5.045138 1.301699 8.892142 23 C 9.189202 7.257044 7.183347 2.307272 7.781951 24 C 9.291995 7.566248 7.256630 1.377066 6.880181 25 C 10.617040 8.979327 8.586350 2.459746 5.404350 26 C 11.798380 10.040913 9.746102 3.737719 4.845919 27 C 13.030441 11.342575 10.983403 4.877336 3.522989 28 C 13.199942 11.689156 11.193556 5.074866 2.609860 29 C 12.164239 10.800601 10.207983 4.229806 3.523504 30 C 10.838831 9.427148 8.867535 2.846093 4.846649 31 C 14.557426 13.095155 12.564455 6.476884 1.174410 32 H 2.151203 2.100231 3.131405 8.554155 16.161272 33 H 2.151206 3.228119 2.128580 7.333900 14.530560 34 H 5.846785 4.195096 4.457382 4.075860 11.154786 35 H 7.380988 6.887761 6.570548 5.489891 10.832719 36 H 6.016131 4.873213 4.029902 2.575709 9.748400 37 H 10.051051 8.035865 8.076452 3.350269 7.744540 38 H 11.845980 9.957082 9.790592 4.092179 5.646410 39 H 13.941949 12.180711 11.882694 5.839582 3.503595 40 H 12.476716 11.273196 10.585825 4.862340 3.504630 41 H 10.060098 8.801221 8.147530 2.479968 5.661788 42 H 3.934471 3.308130 2.069380 4.966203 12.183129 43 H 4.156225 2.791567 2.085159 5.149758 12.524995 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480959 2.536725 0.000000 14 C 4.054159 3.611961 1.517844 0.000000 15 C 4.643446 4.111890 2.696250 1.578181 0.000000 16 C 5.018736 5.024082 3.890474 2.589626 1.476066 17 C 5.721279 5.707220 4.983683 3.826473 2.448051 18 C 6.284789 5.839615 5.305624 4.376433 2.812227 19 C 5.786437 4.939552 4.521239 3.907066 2.443122 20 C 4.862855 3.893867 3.188280 2.690083 1.466990 21 C 5.469277 4.784397 2.599343 1.466893 1.586843 22 C 6.605625 6.170776 3.887934 2.619236 2.680092 23 C 8.505081 8.403932 6.089678 4.792491 4.887714 24 C 8.791193 8.374718 6.050700 4.834491 4.713835 25 C 10.188607 9.645432 7.335999 6.189590 5.939321 26 C 11.279541 10.864675 8.501320 7.333456 7.179485 27 C 12.569137 12.057100 9.711832 8.584780 8.345464 28 C 12.872194 12.164331 9.905931 8.852154 8.465002 29 C 11.937562 11.096598 8.933290 7.939052 7.450927 30 C 10.574389 9.793383 7.604549 6.569507 6.121788 31 C 14.267446 13.500819 11.268021 10.247418 9.819366 32 H 1.080246 3.137529 4.463057 4.870476 5.410032 33 H 3.151429 1.079548 2.875813 4.061199 4.422764 34 H 5.108496 5.453356 4.159785 2.758253 2.217399 35 H 7.335345 6.886226 6.353184 5.387855 3.813746 36 H 5.941142 4.879557 2.757101 2.175030 2.211892 37 H 9.280054 9.328518 7.031447 5.733279 5.865849 38 H 11.216791 10.979372 8.587262 7.388050 7.377971 39 H 13.423421 12.993739 10.617330 9.476409 9.294666 40 H 12.358478 11.375293 9.327054 8.419016 7.830457 41 H 9.895363 8.986762 6.909166 5.948564 5.393577 42 H 4.146812 2.666893 1.086033 2.177920 2.916987 43 H 3.904043 3.176407 1.092792 2.119449 3.567901 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412414 1.445834 0.000000 19 C 2.785165 2.390189 1.354046 0.000000 20 C 2.439416 2.727574 2.345786 1.339298 0.000000 21 C 2.639347 3.742496 4.076542 3.661175 2.644234 22 C 3.098985 4.148822 4.668508 4.602322 3.857246 23 C 4.749336 5.610031 6.343134 6.641880 6.123291 24 C 4.811646 5.548494 5.976992 6.152906 5.720046 25 C 6.044366 6.595623 6.832154 7.030483 6.760012 26 C 7.159239 7.710305 8.056256 8.351663 8.087692 27 C 8.346019 8.785213 8.996759 9.293489 9.132009 28 C 8.576235 8.897460 8.882197 9.098442 9.044556 29 C 7.680558 7.961215 7.797419 7.910165 7.887024 30 C 6.373956 6.760082 6.696571 6.786652 6.657325 31 C 9.931728 10.176227 10.075506 10.295249 10.316447 32 H 5.543381 6.167391 6.856871 6.517725 5.703021 33 H 5.509508 6.107863 5.994931 4.913699 3.917596 34 H 1.082045 2.112300 3.396604 3.867135 3.430169 35 H 3.310433 2.180532 1.088826 2.160925 3.326604 36 H 3.477932 4.396240 4.395599 3.717350 2.708262 37 H 5.579936 6.385909 7.205961 7.610200 7.134777 38 H 7.260486 7.901163 8.426690 8.776805 8.433042 39 H 9.230161 9.678927 9.961361 10.309238 10.139896 40 H 8.139681 8.316740 7.966419 8.002598 8.075918 41 H 5.784160 6.130907 5.912936 5.877239 5.767809 42 H 4.309698 5.251593 5.279842 4.283527 2.976638 43 H 4.675591 5.871656 6.293826 5.559924 4.225004 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612499 2.217147 1.367517 0.000000 25 C 4.864858 3.588928 2.539668 1.475983 0.000000 26 C 6.094384 4.721493 3.028007 2.508415 1.400610 27 C 7.280134 5.974203 4.409510 3.779672 2.421945 28 C 7.451667 6.309565 5.209370 4.270344 2.794490 29 C 6.492437 5.521905 4.951027 3.765559 2.422124 30 C 5.132634 4.136958 3.769001 2.486387 1.400047 31 C 8.830048 7.727741 6.620708 5.705779 4.229940 32 H 6.294392 7.318671 9.048315 9.453535 10.878905 33 H 5.001359 6.454734 8.791465 8.601519 9.777400 34 H 2.953114 3.062882 4.299070 4.664344 5.989474 35 H 4.927749 5.331586 6.760902 6.310457 6.977503 36 H 1.085129 2.130252 4.480419 3.913876 4.952737 37 H 4.931735 3.482764 1.080095 2.211492 2.943724 38 H 6.289526 4.841184 2.736557 2.738310 2.162820 39 H 8.221027 6.865557 5.070290 4.653191 3.404456 40 H 6.953074 6.157453 5.890470 4.632891 3.404763 41 H 4.483871 3.744192 4.036277 2.679338 2.147717 42 H 2.759118 4.154212 6.486002 6.218732 7.372044 43 H 3.083962 4.121023 6.096894 6.160469 7.451899 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788397 2.425785 1.399084 0.000000 30 C 2.413169 2.788078 2.407808 1.386074 0.000000 31 C 3.720135 2.454028 1.435450 2.454275 3.720591 32 H 11.912352 13.227579 13.598215 12.713165 11.340764 33 H 11.050073 12.174216 12.167009 11.030499 9.782518 34 H 6.959787 8.219564 8.623948 7.873127 6.547856 35 H 8.154412 8.974729 8.769005 7.694666 6.726269 36 H 6.256190 7.326001 7.326988 6.256470 4.968551 37 H 2.921797 4.252290 5.282919 5.304722 4.305351 38 H 1.084245 2.131020 3.384520 3.872483 3.402052 39 H 2.146625 1.083921 2.157518 3.407779 3.871985 40 H 3.872438 3.407942 2.156919 1.084046 2.147468 41 H 3.392707 3.871347 3.392071 2.144440 1.083302 42 H 8.614308 9.736330 9.782231 8.714125 7.446038 43 H 8.520939 9.748995 10.031608 9.148105 7.830162 31 32 33 34 35 31 C 0.000000 32 H 15.005932 0.000000 33 H 13.455720 4.167122 0.000000 34 H 10.010935 5.501727 6.078785 0.000000 35 H 9.872167 7.869084 6.988884 4.191409 0.000000 36 H 8.645222 6.864060 4.862251 3.962543 5.183416 37 H 6.622806 9.745152 9.769927 5.003930 7.564095 38 H 4.583030 11.781217 11.258128 6.901519 8.593506 39 H 2.675868 14.044951 13.147254 9.023239 9.926059 40 H 2.676414 13.175104 11.215450 8.456149 7.786639 41 H 4.595969 10.706177 8.909497 6.113586 5.973814 42 H 11.091063 5.195926 2.573486 4.785735 6.274852 43 H 11.396528 4.810396 3.531501 4.753176 7.328269 36 37 38 39 40 36 H 0.000000 37 H 5.552368 0.000000 38 H 6.594087 2.277281 0.000000 39 H 8.315499 4.705036 2.453558 0.000000 40 H 6.587044 6.322609 4.956496 4.303143 0.000000 41 H 4.190172 4.777950 4.296351 4.955257 2.475171 42 H 2.491947 7.491339 8.827220 10.691430 8.992784 43 H 3.229472 6.972669 8.524136 10.600586 9.604963 41 42 43 41 H 0.000000 42 H 6.652503 0.000000 43 H 7.230499 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257450 0.0643150 0.0619433 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3984580792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3643152908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2850 1357. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452165 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003697 -0.000006814 0.000027650 2 9 0.000003662 -0.000000496 0.000000349 3 9 -0.000004057 -0.000000241 -0.000000389 4 8 0.000002215 0.000000134 0.000003669 5 1 -0.000000798 0.000000355 -0.000002655 6 7 -0.000000071 0.000002415 0.000001011 7 7 -0.000006335 0.000004580 0.000000621 8 7 0.000002691 -0.000002596 0.000001147 9 7 -0.000005118 0.000011951 -0.000002971 10 7 0.009142259 -0.013149127 -0.029211866 11 6 -0.000000035 0.000001410 0.000000173 12 6 0.000004523 0.000000455 -0.000000425 13 6 0.000003429 -0.000000892 0.000005103 14 6 -0.000014376 -0.000000139 -0.000021058 15 6 0.000001238 0.000007994 0.000021834 16 6 -0.000002142 -0.000003362 -0.000003075 17 6 -0.000001631 -0.000004569 -0.000003730 18 6 -0.000001237 0.000003238 -0.000000796 19 6 -0.000001816 -0.000007512 -0.000001632 20 6 0.000001146 0.000009688 -0.000001452 21 6 0.000009513 -0.000005398 0.000002225 22 6 -0.000007694 0.000024441 0.000021990 23 6 -0.000006098 -0.000018119 -0.000009685 24 6 0.000010504 0.000022198 0.000009992 25 6 0.000017691 -0.000033809 -0.000074842 26 6 -0.000044002 -0.000005430 0.000130417 27 6 -0.000044120 -0.000357414 -0.000054247 28 6 -0.000227256 0.000319329 0.000721620 29 6 0.000142075 0.000218634 -0.000256113 30 6 -0.000024207 0.000097259 0.000087944 31 6 -0.008948176 0.012864386 0.028587347 32 1 0.000000990 0.000001380 -0.000000026 33 1 -0.000000559 0.000002271 -0.000000123 34 1 -0.000001465 -0.000000001 0.000003513 35 1 -0.000000925 -0.000002165 0.000002601 36 1 0.000006995 -0.000007317 0.000002826 37 1 -0.000000465 -0.000003872 -0.000000959 38 1 -0.000002370 0.000008803 0.000016327 39 1 0.000005937 0.000001794 -0.000010022 40 1 -0.000001944 -0.000011570 -0.000005284 41 1 -0.000003446 0.000006044 0.000013184 42 1 -0.000005870 0.000004896 -0.000003114 43 1 0.000005041 0.000007190 0.000002923 ------------------------------------------------------------------- Cartesian Forces: Max 0.029211866 RMS 0.004104831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313459 RMS 0.002169237 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 -- RFO/linear search Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00001 0.00001 2.78937 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99870 -0.00001 0.00000 -0.00001 -0.00001 2.99869 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64388 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86637 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92392 -0.00001 0.00000 -0.00001 -0.00001 1.92391 A16 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A17 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00356 -0.00000 0.00000 -0.00000 -0.00000 2.00356 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11374 0.00000 0.00000 0.00001 0.00001 2.11375 A25 2.11381 0.00000 0.00000 0.00000 0.00000 2.11381 A26 2.02324 -0.00000 0.00000 -0.00001 -0.00001 2.02323 A27 2.16540 0.00000 0.00000 0.00001 0.00001 2.16540 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A30 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11427 0.00000 0.00000 0.00000 0.00000 2.11428 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02665 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12875 -0.00001 0.00000 -0.00001 -0.00001 2.12874 A47 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A48 1.94703 0.00000 0.00000 0.00000 0.00000 1.94703 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19522 -0.00001 0.00000 -0.00002 -0.00002 2.19520 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10210 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10276 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09529 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13240 -0.00000 0.00000 -0.00000 -0.00000 3.13240 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D4 3.12365 -0.00000 0.00000 -0.00000 -0.00000 3.12365 D5 -0.84845 -0.00000 0.00000 -0.00000 -0.00000 -0.84845 D6 1.67869 0.00000 0.00000 0.00000 0.00000 1.67870 D7 2.90061 -0.00000 0.00000 -0.00000 -0.00000 2.90060 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11748 -0.00000 0.00000 -0.00000 -0.00000 3.11748 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D19 0.02076 0.00000 0.00000 0.00000 0.00000 0.02077 D20 -0.84264 0.00001 0.00000 0.00001 0.00001 -0.84263 D21 -2.99710 0.00001 0.00000 0.00001 0.00001 -2.99709 D22 1.21317 0.00000 0.00000 0.00001 0.00001 1.21318 D23 2.27002 0.00000 0.00000 0.00001 0.00001 2.27003 D24 0.11556 0.00000 0.00000 0.00001 0.00001 0.11557 D25 -1.95736 0.00000 0.00000 0.00000 0.00000 -1.95735 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13506 D30 1.17850 -0.00000 0.00000 -0.00000 -0.00000 1.17850 D31 -1.30543 -0.00000 0.00000 -0.00001 -0.00001 -1.30544 D32 -2.61142 -0.00000 0.00000 -0.00000 -0.00000 -2.61142 D33 -2.99297 -0.00000 0.00000 -0.00000 -0.00000 -2.99298 D34 0.80628 -0.00000 0.00000 -0.00001 -0.00001 0.80627 D35 -0.49971 -0.00000 0.00000 -0.00000 -0.00000 -0.49972 D36 -0.89587 -0.00000 0.00000 -0.00000 -0.00000 -0.89587 D37 2.90338 -0.00000 0.00000 -0.00000 -0.00000 2.90337 D38 1.59739 -0.00000 0.00000 -0.00000 -0.00000 1.59739 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03290 D40 -2.58417 -0.00000 0.00000 -0.00000 -0.00000 -2.58418 D41 2.44132 0.00000 0.00000 0.00000 0.00000 2.44132 D42 -0.10996 0.00000 0.00000 0.00000 0.00000 -0.10996 D43 0.08220 -0.00000 0.00000 -0.00000 -0.00000 0.08219 D44 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39978 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87291 0.00000 0.00000 0.00000 0.00000 -2.87291 D48 0.28467 0.00000 0.00000 0.00000 0.00000 0.28467 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90592 0.00000 0.00000 0.00000 0.00000 2.90592 D51 2.31275 0.00000 0.00000 0.00000 0.00000 2.31276 D52 -0.81285 0.00000 0.00000 0.00000 0.00000 -0.81284 D53 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D54 3.06259 -0.00000 0.00000 -0.00000 -0.00000 3.06259 D55 -2.55521 0.00000 0.00000 0.00000 0.00000 -2.55521 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16962 0.00000 0.00000 0.00000 0.00000 1.16962 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.23753 0.00000 0.00000 0.00000 0.00000 -0.23753 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28063 0.00000 0.00000 0.00001 0.00001 2.28063 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02927 D66 2.91811 -0.00000 0.00000 -0.00000 -0.00000 2.91811 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45767 0.00000 0.00000 0.00000 0.00000 0.45767 D69 0.48157 0.00000 0.00000 0.00000 0.00000 0.48157 D70 -2.49326 0.00000 0.00000 0.00000 0.00000 -2.49325 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71502 -0.00000 0.00000 -0.00000 -0.00000 2.71502 D73 2.79701 -0.00000 0.00000 -0.00000 -0.00000 2.79700 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05467 0.00001 0.00000 0.00002 0.00002 -0.05465 D76 3.07033 0.00001 0.00000 0.00002 0.00002 3.07035 D77 1.28263 0.00001 0.00000 0.00001 0.00001 1.28264 D78 -1.87555 0.00001 0.00000 0.00001 0.00001 -1.87554 D79 -2.67236 0.00001 0.00000 0.00002 0.00002 -2.67234 D80 0.45265 0.00001 0.00000 0.00002 0.00002 0.45266 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D83 -3.12272 0.00000 0.00000 0.00000 0.00000 -3.12272 D84 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D85 -2.95907 0.00001 0.00000 0.00001 0.00001 -2.95906 D86 0.18314 0.00001 0.00000 0.00001 0.00001 0.18315 D87 0.19270 0.00001 0.00000 0.00001 0.00001 0.19272 D88 -2.94827 0.00001 0.00000 0.00001 0.00001 -2.94826 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 0.00000 0.00000 0.00000 0.00000 0.00875 D92 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12096 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12521 0.00000 0.00000 0.00000 0.00000 3.12521 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044215 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724290 5.242592 7.313748 2 9 0 -1.080029 8.009490 3.878277 3 9 0 3.941473 9.709815 4.072372 4 8 0 3.115336 5.632723 4.851797 5 1 0 3.284397 5.417911 3.912748 6 7 0 5.204043 7.490408 0.929396 7 7 0 4.350824 6.050376 2.436002 8 7 0 4.957115 7.086288 3.063920 9 7 0 2.066504 7.505380 8.474825 10 7 0 -0.531116 9.405876 15.366622 11 6 0 4.522902 6.341725 1.159167 12 6 0 5.454792 7.932080 2.151282 13 6 0 4.960973 7.155515 4.515189 14 6 0 3.562896 6.916819 5.055794 15 6 0 2.448667 8.029928 4.955082 16 6 0 1.092513 7.556533 4.615195 17 6 0 0.153136 8.430436 4.204689 18 6 0 0.393328 9.849386 4.343718 19 6 0 1.682477 10.263221 4.327238 20 6 0 2.690862 9.393810 4.472136 21 6 0 3.117818 7.538801 6.307519 22 6 0 2.336666 6.872648 7.369822 23 6 0 1.064704 5.466773 8.879917 24 6 0 1.344950 6.721145 9.346957 25 6 0 0.942657 7.282471 10.651353 26 6 0 0.401925 6.472412 11.658002 27 6 0 0.018307 7.014552 12.873862 28 6 0 0.177788 8.386580 13.101775 29 6 0 0.723409 9.205776 12.107183 30 6 0 1.101346 8.652237 10.894057 31 6 0 -0.215958 8.952825 14.360038 32 1 0 4.144177 5.702346 0.375142 33 1 0 5.979212 8.837621 2.416614 34 1 0 0.857154 6.504963 4.713328 35 1 0 -0.448024 10.486667 4.611193 36 1 0 3.762288 8.312422 6.712085 37 1 0 0.506686 4.674692 9.357238 38 1 0 0.286248 5.405620 11.502628 39 1 0 -0.398158 6.380091 13.647737 40 1 0 0.847550 10.267763 12.285815 41 1 0 1.524082 9.280451 10.119349 42 1 0 5.360601 8.121424 4.809779 43 1 0 5.604188 6.365406 4.910408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227082 0.000000 3 F 5.947983 5.305117 0.000000 4 O 2.854542 4.919131 4.232338 0.000000 5 H 3.745861 5.075991 4.344844 0.978028 0.000000 6 N 7.610605 6.960956 4.049462 4.816526 4.108609 7 N 5.598535 5.950836 4.029487 2.745347 1.928226 8 N 5.649018 6.161379 2.988544 2.949832 2.510374 9 N 2.566207 5.593125 5.268457 4.211084 5.162687 10 N 9.341765 11.585909 12.151400 11.751376 12.714293 11 C 6.849759 6.447313 4.490975 4.014903 3.157457 12 C 6.913830 6.759615 3.023419 4.248868 3.759577 13 C 4.686931 6.134219 2.785663 2.416315 2.488596 14 C 3.358848 4.912966 2.985174 1.375074 1.905477 15 C 3.722535 3.689393 2.414471 2.490323 2.933860 16 C 3.610492 2.338409 3.612181 2.801578 3.141893 17 C 4.721982 1.343294 4.000726 4.125600 4.354920 18 C 5.640487 2.402630 3.561242 5.044574 5.308671 19 C 5.841892 3.593370 2.339718 4.875424 5.120056 20 C 5.122658 4.060619 1.350444 3.803958 4.058691 21 C 2.868273 4.872852 3.222979 2.398388 3.203256 22 C 1.742192 5.015686 4.636604 2.912764 3.868568 23 C 1.714117 6.006804 7.027923 4.523094 5.440790 24 C 2.542431 6.119381 6.595099 4.952312 5.915277 25 C 3.988943 7.105939 7.626788 6.409138 7.373543 26 C 4.704642 8.067399 8.975020 7.375101 8.331241 27 C 6.079892 9.116842 10.006094 8.709453 9.670480 28 C 6.765914 9.316503 9.871495 9.180145 10.144074 29 C 6.299651 8.508724 8.669959 8.433780 9.383781 30 C 4.983206 7.375140 7.464596 7.048583 7.997828 31 C 8.196377 10.559537 11.121751 10.607886 11.571256 32 H 7.362844 6.699791 5.456226 4.593887 3.651682 33 H 7.416908 7.256387 2.766701 4.939968 4.603788 34 H 3.017895 2.591060 4.493876 2.424739 2.777430 35 H 6.286738 2.659512 4.490157 6.026292 6.333331 36 H 3.733536 5.618743 2.992140 3.325659 4.054980 37 H 2.445592 6.607386 8.067219 5.293569 6.157152 38 H 4.431846 8.171755 9.332495 7.231104 8.160596 39 H 6.776290 9.927852 11.027560 9.501145 10.452608 40 H 7.123374 8.916392 8.794562 9.049369 9.978353 41 H 4.920953 6.880968 6.526413 6.601902 7.519296 42 H 5.270701 6.508606 2.254037 3.352107 3.524808 43 H 4.700039 6.960393 3.827792 2.595120 2.697129 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171773 6.618349 6.148916 0.000000 10 N 15.652302 14.222997 13.669589 7.606338 0.000000 11 C 1.355072 1.320910 2.090694 7.804284 15.387785 12 C 1.323236 2.200141 1.340133 7.186777 14.582469 13 C 3.609591 2.432413 1.452924 4.917222 12.368540 14 C 4.477670 2.869646 2.437238 3.778275 11.369675 15 C 4.908088 3.725935 3.280131 3.579077 10.916616 16 C 5.522152 4.199283 4.190792 3.980957 11.029480 17 C 6.092853 5.139409 5.117255 4.769776 11.225348 18 C 6.353373 5.808066 5.486415 5.035864 11.070489 19 C 5.624522 5.333377 4.734145 4.995562 11.291724 20 C 4.742365 4.252043 3.527554 4.469620 11.360947 21 C 5.768785 4.327165 3.756157 2.409065 9.943241 22 C 7.076904 5.392174 5.045115 1.301679 8.865113 23 C 9.189125 7.256943 7.183280 2.307298 7.755032 24 C 9.291916 7.566142 7.256557 1.377055 6.853012 25 C 10.616925 8.979179 8.586239 2.459674 5.377231 26 C 11.798290 10.040777 9.746017 3.737709 4.819714 27 C 13.030294 11.342366 10.983257 4.877249 3.497735 28 C 13.199742 11.688918 11.193358 5.074685 2.582836 29 C 12.163942 10.800298 10.207698 4.229571 3.498259 30 C 10.838655 9.426955 8.867367 2.845961 4.820451 31 C 14.556690 13.094363 12.563715 6.476146 1.147951 32 H 2.151204 2.100231 3.131404 8.554094 16.134403 33 H 2.151206 3.228120 2.128581 7.333899 14.505516 34 H 5.846767 4.195067 4.457372 4.075809 11.128130 35 H 7.380993 6.887748 6.570553 5.489861 10.809916 36 H 6.016133 4.873204 4.029904 2.575704 9.722653 37 H 10.050966 8.035757 8.076383 3.350295 7.718409 38 H 11.845855 9.956917 9.790477 4.092175 5.621440 39 H 13.941795 12.180498 11.882544 5.839508 3.482474 40 H 12.476417 11.272892 10.585540 4.862124 3.483524 41 H 10.059900 8.801004 8.147340 2.479830 5.636794 42 H 3.934472 3.308128 2.069380 4.966200 12.157676 43 H 4.156224 2.791567 2.085159 5.149740 12.498754 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480955 2.536724 0.000000 14 C 4.054140 3.611955 1.517844 0.000000 15 C 4.643431 4.111892 2.696254 1.578182 0.000000 16 C 5.018711 5.024081 3.890476 2.589624 1.476069 17 C 5.721256 5.707223 4.983686 3.826471 2.448052 18 C 6.284778 5.839629 5.305632 4.376433 2.812226 19 C 5.786434 4.939572 4.521250 3.907067 2.443120 20 C 4.862855 3.893884 3.188295 2.690090 1.466993 21 C 5.469258 4.784394 2.599341 1.466891 1.586838 22 C 6.605585 6.170759 3.887921 2.619220 2.680077 23 C 8.504979 8.403877 6.089632 4.792443 4.887683 24 C 8.791089 8.374659 6.050643 4.834423 4.713775 25 C 10.188462 9.645340 7.335905 6.189478 5.939214 26 C 11.279410 10.864614 8.501255 7.333375 7.179426 27 C 12.568937 12.056988 9.711706 8.584629 8.345341 28 C 12.871960 12.164155 9.905748 8.851947 8.464792 29 C 11.937252 11.096317 8.933022 7.938771 7.450616 30 C 10.574195 9.793224 7.604397 6.569339 6.121598 31 C 14.266662 13.500113 11.267297 10.246658 9.818613 32 H 1.080246 3.137530 4.463053 4.870455 5.410013 33 H 3.151430 1.079548 2.875815 4.061199 4.422775 34 H 5.108465 5.453349 4.159784 2.758250 2.217403 35 H 7.335335 6.886241 6.353191 5.387853 3.813744 36 H 5.941135 4.879565 2.757106 2.175032 2.211891 37 H 9.279944 9.328458 7.031400 5.733233 5.865822 38 H 11.216627 10.979277 8.587170 7.387950 7.377900 39 H 13.423215 12.993621 10.617203 9.476260 9.294548 40 H 12.358167 11.375011 9.326788 8.418737 7.830142 41 H 9.895145 8.986583 6.908993 5.948369 5.393359 42 H 4.146811 2.666896 1.086033 2.177921 2.916993 43 H 3.904043 3.176407 1.092792 2.119450 3.567904 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412413 1.445835 0.000000 19 C 2.785164 2.390188 1.354044 0.000000 20 C 2.439421 2.727575 2.345784 1.339295 0.000000 21 C 2.639344 3.742492 4.076539 3.661173 2.644236 22 C 3.098965 4.148804 4.668495 4.602311 3.857239 23 C 4.749287 5.609992 6.343118 6.641871 6.123279 24 C 4.811566 5.548425 5.976946 6.152870 5.720008 25 C 6.044234 6.595501 6.832063 7.030408 6.759933 26 C 7.159145 7.710229 8.056227 8.351656 8.087674 27 C 8.345852 8.785071 8.996683 9.293444 9.131945 28 C 8.575998 8.897228 8.881995 9.098262 9.044375 29 C 7.680242 7.960890 7.797088 7.909839 7.886708 30 C 6.373755 6.759877 6.696372 6.786464 6.657143 31 C 9.930946 10.175472 10.074806 10.294575 10.315749 32 H 5.543348 6.167359 6.856851 6.517715 5.703016 33 H 5.509517 6.107878 5.994956 4.913731 3.917622 34 H 1.082046 2.112298 3.396603 3.867134 3.430174 35 H 3.310432 2.180533 1.088826 2.160924 3.326601 36 H 3.477932 4.396241 4.395602 3.717354 2.708269 37 H 5.579889 6.385872 7.205948 7.610193 7.134768 38 H 7.260387 7.901085 8.426655 8.776785 8.433009 39 H 9.230002 9.678791 9.961287 10.309192 10.139832 40 H 8.139360 8.316404 7.966070 8.002254 8.075591 41 H 5.783931 6.130678 5.912716 5.877030 5.767602 42 H 4.309704 5.251601 5.279856 4.283543 2.976656 43 H 4.675590 5.871657 6.293832 5.559934 4.225018 21 22 23 24 25 21 C 0.000000 22 C 1.477310 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612452 2.217096 1.367521 0.000000 25 C 4.864764 3.588825 2.539615 1.475933 0.000000 26 C 6.094336 4.721430 3.027927 2.508405 1.400689 27 C 7.280019 5.974059 4.409327 3.779568 2.421931 28 C 7.451472 6.309361 5.209221 4.270200 2.794396 29 C 6.492157 5.521655 4.950947 3.765442 2.422109 30 C 5.132468 4.136808 3.768990 2.486358 1.400123 31 C 8.829303 7.726975 6.619999 5.705069 4.229280 32 H 6.294368 7.318623 9.048196 9.453416 10.878742 33 H 5.001365 6.454729 8.791433 8.601483 9.777337 34 H 2.953112 3.062860 4.298998 4.664247 5.989322 35 H 4.927745 5.331573 6.760894 6.310418 6.977421 36 H 1.085129 2.130250 4.480422 3.913852 4.952671 37 H 4.931725 3.482766 1.080097 2.211506 2.943691 38 H 6.289468 4.841123 2.736484 2.738316 2.162894 39 H 8.220918 6.865427 5.070130 4.653112 3.404466 40 H 6.952796 6.157212 5.890399 4.632796 3.404773 41 H 4.483680 3.744022 4.036256 2.679314 2.147791 42 H 2.759121 4.154208 6.485980 6.218699 7.371978 43 H 3.083960 4.121009 6.096841 6.160408 7.451801 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788619 2.426196 1.399285 0.000000 30 C 2.413387 2.788299 2.407811 1.385971 0.000000 31 C 3.719573 2.453671 1.434885 2.453926 3.720036 32 H 11.912195 13.227346 13.597961 12.712846 11.340557 33 H 11.050050 12.174154 12.166867 11.030237 9.782382 34 H 6.959655 8.219347 8.623693 7.872825 6.547658 35 H 8.154397 8.974673 8.768808 7.694336 6.726073 36 H 6.256179 7.325938 7.326820 6.256193 4.968398 37 H 2.921693 4.252071 5.282788 5.304704 4.305380 38 H 1.084235 2.130901 3.384547 3.872697 3.402244 39 H 2.146555 1.083912 2.157727 3.408184 3.872197 40 H 3.872650 3.408346 2.157133 1.084037 2.147400 41 H 3.392901 3.871563 3.392106 2.144327 1.083297 42 H 8.614283 9.736257 9.782079 8.713867 7.445902 43 H 8.520859 9.748850 10.031424 9.147857 7.830022 31 32 33 34 35 31 C 0.000000 32 H 15.005122 0.000000 33 H 13.455065 4.167122 0.000000 34 H 10.010126 5.501687 6.078788 0.000000 35 H 9.871500 7.869064 6.988912 4.191407 0.000000 36 H 8.644521 6.864050 4.862269 3.962542 5.183417 37 H 6.622133 9.745022 9.769891 5.003860 7.564091 38 H 4.582539 11.781027 11.258069 6.901383 8.593490 39 H 2.675730 14.044711 13.147184 9.023030 9.926006 40 H 2.676287 13.174783 11.215186 8.455845 7.786287 41 H 4.595489 10.705947 8.909344 6.113362 5.973604 42 H 11.090387 5.195924 2.573492 4.785737 6.274866 43 H 11.395804 4.810396 3.531501 4.753172 7.328273 36 37 38 39 40 36 H 0.000000 37 H 5.552374 0.000000 38 H 6.594062 2.277180 0.000000 39 H 8.315437 4.704839 2.453466 0.000000 40 H 6.586769 6.322594 4.956700 4.303558 0.000000 41 H 4.189999 4.777962 4.296511 4.955464 2.475087 42 H 2.491958 7.491317 8.827167 10.691354 8.992525 43 H 3.229475 6.972613 8.524028 10.600439 9.604719 41 42 43 41 H 0.000000 42 H 6.652349 0.000000 43 H 7.230340 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258274 0.0643722 0.0619958 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2702600582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2361070245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2450 2226. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464436 A.U. after 11 cycles NFock= 11 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 0.000023468 -0.000001068 -0.000017051 2 9 -0.000003436 -0.000002768 -0.000001785 3 9 0.000000833 0.000001699 -0.000001212 4 8 0.000006599 -0.000001162 -0.000005169 5 1 -0.000000978 0.000002931 0.000001044 6 7 -0.000000640 0.000002026 -0.000001058 7 7 -0.000004481 0.000005947 -0.000001436 8 7 0.000004721 -0.000002589 -0.000000953 9 7 -0.000004605 -0.000006981 -0.000001840 10 7 -0.008292085 0.011921304 0.026488254 11 6 0.000000536 0.000002171 -0.000000398 12 6 0.000003770 -0.000001135 0.000000760 13 6 -0.000000338 -0.000000380 0.000005467 14 6 -0.000012731 0.000000036 -0.000012377 15 6 -0.000002865 0.000017496 0.000011008 16 6 0.000003957 -0.000001609 -0.000003740 17 6 0.000002880 0.000001410 -0.000000884 18 6 -0.000003178 -0.000002568 -0.000001163 19 6 -0.000002023 0.000003815 -0.000001123 20 6 -0.000002329 -0.000007037 0.000000193 21 6 0.000011050 -0.000012664 0.000000841 22 6 -0.000003245 -0.000014747 -0.000022852 23 6 -0.000002111 0.000018749 0.000003787 24 6 -0.000003876 -0.000023324 -0.000006902 25 6 -0.000019517 0.000030249 0.000066230 26 6 0.000055681 -0.000000312 -0.000112521 27 6 0.000038269 0.000321816 0.000048229 28 6 0.000205709 -0.000292425 -0.000654196 29 6 -0.000129143 -0.000200387 0.000232867 30 6 0.000005528 -0.000086816 -0.000085593 31 6 0.008113441 -0.011670002 -0.025921394 32 1 0.000001001 0.000001378 -0.000000188 33 1 -0.000000615 0.000002272 0.000000063 34 1 -0.000000261 0.000000197 0.000005802 35 1 -0.000001726 -0.000001412 0.000001709 36 1 0.000008026 -0.000005577 0.000000059 37 1 0.000000911 0.000002813 -0.000000322 38 1 0.000006596 -0.000010736 -0.000014493 39 1 -0.000003127 -0.000005063 0.000009382 40 1 -0.000001497 0.000008693 0.000004915 41 1 0.000002993 -0.000006791 -0.000011225 42 1 -0.000006279 0.000005613 -0.000003306 43 1 0.000005117 0.000006939 0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488254 RMS 0.003722189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208073 RMS 0.001967027 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 -- RFO/linear search Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45986 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99869 0.00000 0.00000 0.00001 0.00001 2.99870 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55878 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86637 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09513 0.00000 0.00000 0.00001 0.00001 2.09514 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92391 0.00001 0.00000 0.00001 0.00001 1.92392 A16 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00356 0.00000 0.00000 0.00000 0.00000 2.00357 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A25 2.11381 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A26 2.02323 0.00000 0.00000 0.00000 0.00000 2.02323 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16540 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A30 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 -0.00000 0.00000 -0.00000 -0.00000 2.11428 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12874 0.00000 0.00000 0.00000 0.00000 2.12875 A47 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A48 1.94703 -0.00000 0.00000 -0.00000 -0.00000 1.94703 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19520 0.00001 0.00000 0.00002 0.00002 2.19522 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10276 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13240 -0.00000 0.00000 -0.00000 -0.00000 3.13240 D3 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12365 -0.00000 0.00000 -0.00000 -0.00000 3.12365 D5 -0.84845 -0.00000 0.00000 -0.00000 -0.00000 -0.84846 D6 1.67870 -0.00000 0.00000 -0.00000 -0.00000 1.67869 D7 2.90060 0.00000 0.00000 0.00000 0.00000 2.90060 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11748 -0.00000 0.00000 -0.00000 -0.00000 3.11748 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D19 0.02077 0.00000 0.00000 0.00000 0.00000 0.02077 D20 -0.84263 0.00000 0.00000 0.00001 0.00001 -0.84262 D21 -2.99709 0.00000 0.00000 0.00001 0.00001 -2.99708 D22 1.21318 0.00001 0.00000 0.00001 0.00001 1.21319 D23 2.27003 0.00000 0.00000 0.00000 0.00000 2.27003 D24 0.11557 0.00000 0.00000 0.00001 0.00001 0.11557 D25 -1.95735 0.00000 0.00000 0.00001 0.00001 -1.95734 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17850 -0.00000 0.00000 -0.00000 -0.00000 1.17850 D31 -1.30544 -0.00000 0.00000 -0.00000 -0.00000 -1.30544 D32 -2.61142 -0.00000 0.00000 -0.00000 -0.00000 -2.61142 D33 -2.99298 -0.00000 0.00000 -0.00000 -0.00000 -2.99298 D34 0.80627 -0.00000 0.00000 -0.00000 -0.00000 0.80627 D35 -0.49972 -0.00000 0.00000 -0.00000 -0.00000 -0.49972 D36 -0.89587 -0.00000 0.00000 -0.00000 -0.00000 -0.89588 D37 2.90337 -0.00000 0.00000 -0.00001 -0.00001 2.90337 D38 1.59739 -0.00000 0.00000 -0.00000 -0.00000 1.59738 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58418 0.00000 0.00000 0.00001 0.00001 -2.58417 D41 2.44132 0.00000 0.00000 0.00000 0.00000 2.44132 D42 -0.10996 0.00000 0.00000 0.00001 0.00001 -0.10995 D43 0.08219 -0.00000 0.00000 -0.00000 -0.00000 0.08219 D44 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67905 D45 -2.39978 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87291 0.00000 0.00000 0.00001 0.00001 -2.87291 D48 0.28467 0.00000 0.00000 0.00001 0.00001 0.28468 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90592 0.00000 0.00000 0.00000 0.00000 2.90592 D51 2.31276 0.00000 0.00000 0.00000 0.00000 2.31276 D52 -0.81284 0.00000 0.00000 0.00000 0.00000 -0.81284 D53 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D54 3.06259 -0.00000 0.00000 -0.00000 -0.00000 3.06259 D55 -2.55521 0.00000 0.00000 0.00000 0.00000 -2.55521 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16962 -0.00000 0.00000 -0.00000 -0.00000 1.16962 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.23753 -0.00000 0.00000 -0.00001 -0.00001 -0.23753 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28063 -0.00000 0.00000 -0.00000 -0.00000 2.28063 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02927 D66 2.91811 -0.00000 0.00000 -0.00000 -0.00000 2.91811 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45767 0.00000 0.00000 0.00000 0.00000 0.45767 D69 0.48157 0.00000 0.00000 0.00000 0.00000 0.48157 D70 -2.49325 0.00000 0.00000 0.00000 0.00000 -2.49325 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71502 -0.00000 0.00000 -0.00000 -0.00000 2.71502 D73 2.79700 -0.00000 0.00000 -0.00000 -0.00000 2.79700 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05465 0.00001 0.00000 0.00002 0.00002 -0.05464 D76 3.07035 0.00001 0.00000 0.00001 0.00001 3.07036 D77 1.28264 0.00001 0.00000 0.00002 0.00002 1.28266 D78 -1.87554 0.00001 0.00000 0.00002 0.00002 -1.87552 D79 -2.67234 0.00001 0.00000 0.00002 0.00002 -2.67233 D80 0.45266 0.00001 0.00000 0.00001 0.00001 0.45268 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D83 -3.12272 0.00000 0.00000 0.00000 0.00000 -3.12272 D84 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D85 -2.95906 0.00001 0.00000 0.00002 0.00002 -2.95904 D86 0.18315 0.00001 0.00000 0.00002 0.00002 0.18317 D87 0.19272 0.00001 0.00000 0.00002 0.00002 0.19274 D88 -2.94826 0.00001 0.00000 0.00002 0.00002 -2.94824 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 -0.00000 0.00000 -0.00000 -0.00000 0.00875 D92 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12096 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12521 -0.00000 0.00000 -0.00000 -0.00000 3.12521 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044159 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.908185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724479 5.242261 7.313017 2 9 0 -1.079840 8.009407 3.877676 3 9 0 3.941669 9.709703 4.071912 4 8 0 3.115536 5.632564 4.851027 5 1 0 3.284602 5.417832 3.911963 6 7 0 5.204287 7.490583 0.928783 7 7 0 4.351048 6.050424 2.435256 8 7 0 4.957327 7.086284 3.063271 9 7 0 2.066673 7.504980 8.474221 10 7 0 -0.538418 9.415810 15.389990 11 6 0 4.523145 6.341879 1.158448 12 6 0 5.455016 7.932152 2.150711 13 6 0 4.961164 7.155396 4.514548 14 6 0 3.563085 6.916647 5.055128 15 6 0 2.448854 8.029759 4.954497 16 6 0 1.092702 7.556393 4.614572 17 6 0 0.153327 8.430328 4.204125 18 6 0 0.393520 9.849267 4.343257 19 6 0 1.682671 10.263101 4.326811 20 6 0 2.691054 9.393674 4.471652 21 6 0 3.118002 7.538530 6.306902 22 6 0 2.336847 6.872304 7.369166 23 6 0 1.064886 5.466376 8.879220 24 6 0 1.345116 6.720717 9.346344 25 6 0 0.942807 7.281993 10.650814 26 6 0 0.402124 6.471974 11.657413 27 6 0 0.018500 7.014164 12.873367 28 6 0 0.177902 8.385982 13.101385 29 6 0 0.723425 9.205077 12.106939 30 6 0 1.101424 8.651663 10.893658 31 6 0 -0.216001 8.952374 14.360178 32 1 0 4.144435 5.702565 0.374364 33 1 0 5.979429 8.837673 2.416127 34 1 0 0.857342 6.504817 4.712630 35 1 0 -0.447831 10.486530 4.610776 36 1 0 3.762472 8.312123 6.711524 37 1 0 0.506872 4.674271 9.356498 38 1 0 0.286456 5.405175 11.502017 39 1 0 -0.397948 6.379658 13.647227 40 1 0 0.847536 10.267063 12.285650 41 1 0 1.524139 9.279973 10.119008 42 1 0 5.360780 8.121287 4.809217 43 1 0 5.604382 6.365263 4.909712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227128 0.000000 3 F 5.948003 5.305120 0.000000 4 O 2.854605 4.919144 4.232325 0.000000 5 H 3.745929 5.076002 4.344822 0.978026 0.000000 6 N 7.610680 6.960992 4.049439 4.816545 4.108630 7 N 5.598620 5.950861 4.029462 2.745368 1.928248 8 N 5.649077 6.161396 2.988519 2.949842 2.510382 9 N 2.566202 5.593140 5.268467 4.211127 5.162726 10 N 9.368923 11.610533 12.176060 11.778543 12.741445 11 C 6.849848 6.447349 4.490950 4.014927 3.157483 12 C 6.913887 6.759639 3.023396 4.248880 3.759589 13 C 4.686965 6.134221 2.785638 2.416315 2.488593 14 C 3.358885 4.912970 2.985163 1.375073 1.905473 15 C 3.722564 3.689396 2.414470 2.490324 2.933857 16 C 3.610534 2.338413 3.612179 2.801587 3.141899 17 C 4.722023 1.343297 4.000727 4.125609 4.354926 18 C 5.640518 2.402632 3.561246 5.044580 5.308671 19 C 5.841919 3.593373 2.339721 4.875426 5.120051 20 C 5.122680 4.060621 1.350446 3.803952 4.058678 21 C 2.868280 4.872858 3.222980 2.398392 3.203257 22 C 1.742179 5.015701 4.636612 2.912788 3.868589 23 C 1.714142 6.006854 7.027938 4.523176 5.440877 24 C 2.542473 6.119433 6.595131 4.952407 5.915371 25 C 3.989036 7.106027 7.626854 6.409282 7.373684 26 C 4.704741 8.067479 8.975026 7.375235 8.331380 27 C 6.080091 9.116980 10.006138 8.709672 9.670702 28 C 6.766099 9.316680 9.871655 9.180382 10.144308 29 C 6.299819 8.508946 8.670259 8.434056 9.384055 30 C 4.983294 7.375256 7.464761 7.048758 7.998000 31 C 8.197127 10.560220 11.122418 10.608686 11.572053 32 H 7.362945 6.699833 5.456201 4.593914 3.651710 33 H 7.416949 7.256407 2.766682 4.939975 4.603795 34 H 3.017944 2.591064 4.493872 2.424751 2.777444 35 H 6.286764 2.659513 4.490162 6.026300 6.333333 36 H 3.733533 5.618747 2.992138 3.325659 4.054975 37 H 2.445607 6.607441 8.067234 5.293649 6.157243 38 H 4.431949 8.171864 9.332524 7.231256 8.160758 39 H 6.776473 9.927999 11.027607 9.501360 10.452830 40 H 7.123535 8.916603 8.794873 9.049642 9.978626 41 H 4.921061 6.881080 6.526599 6.602103 7.519493 42 H 5.270720 6.508600 2.254010 3.352105 3.524804 43 H 4.700070 6.960398 3.827768 2.595120 2.697129 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354616 0.000000 9 N 8.171809 6.618399 6.148949 0.000000 10 N 15.678382 14.249836 13.695908 7.633193 0.000000 11 C 1.355072 1.320911 2.090695 7.804333 15.414450 12 C 1.323236 2.200140 1.340132 7.186803 14.608252 13 C 3.609594 2.432418 1.452927 4.917245 12.394761 14 C 4.477685 2.869661 2.437248 3.778305 11.396382 15 C 4.908105 3.725948 3.280140 3.579094 10.942781 16 C 5.522182 4.199307 4.190807 3.980975 11.055661 17 C 6.092879 5.139426 5.117267 4.769789 11.250479 18 C 6.353385 5.808072 5.486417 5.035871 11.094446 19 C 5.624521 5.333373 4.734139 4.995568 11.315700 20 C 4.742363 4.252035 3.527545 4.469629 11.385961 21 C 5.768800 4.327182 3.756166 2.409085 9.969758 22 C 7.076935 5.392213 5.045140 1.301699 8.892142 23 C 9.189205 7.257041 7.183346 2.307272 7.781949 24 C 9.291998 7.566244 7.256632 1.377066 6.880181 25 C 10.617043 8.979324 8.586354 2.459746 5.404350 26 C 11.798382 10.040910 9.746102 3.737717 4.845918 27 C 13.030443 11.342571 10.983405 4.877335 3.522989 28 C 13.199944 11.689153 11.193563 5.074866 2.609860 29 C 12.164242 10.800599 10.207994 4.229809 3.523504 30 C 10.838834 9.427145 8.867545 2.846096 4.846649 31 C 14.557428 13.095152 12.564463 6.476885 1.174410 32 H 2.151203 2.100231 3.131405 8.554150 16.161260 33 H 2.151206 3.228119 2.128580 7.333911 14.530579 34 H 5.846807 4.195102 4.457394 4.075828 11.154732 35 H 7.381003 6.887755 6.570554 5.489862 10.832641 36 H 6.016132 4.873209 4.029901 2.575717 9.748413 37 H 10.051055 8.035862 8.076451 3.350269 7.744537 38 H 11.845980 9.957078 9.790587 4.092175 5.646410 39 H 13.941951 12.180708 11.882693 5.839579 3.503594 40 H 12.476720 11.273193 10.585840 4.862344 3.504630 41 H 10.060101 8.801218 8.147544 2.479973 5.661788 42 H 3.934468 3.308129 2.069379 4.966209 12.183148 43 H 4.156226 2.791576 2.085160 5.149764 12.525018 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480960 2.536724 0.000000 14 C 4.054157 3.611965 1.517844 0.000000 15 C 4.643449 4.111904 2.696250 1.578181 0.000000 16 C 5.018743 5.024101 3.890475 2.589625 1.476067 17 C 5.721283 5.707240 4.983684 3.826472 2.448052 18 C 6.284790 5.839634 5.305625 4.376433 2.812227 19 C 5.786433 4.939567 4.521238 3.907065 2.443121 20 C 4.862852 3.893879 3.188279 2.690082 1.466991 21 C 5.469277 4.784402 2.599340 1.466894 1.586841 22 C 6.605624 6.170781 3.887933 2.619236 2.680089 23 C 8.505080 8.403936 6.089674 4.792491 4.887714 24 C 8.791191 8.374724 6.050702 4.834492 4.713825 25 C 10.188604 9.645439 7.336005 6.189591 5.939306 26 C 11.279539 10.864678 8.501319 7.333456 7.179476 27 C 12.569134 12.057105 9.711834 8.584781 8.345451 28 C 12.872189 12.164340 9.905943 8.852156 8.464981 29 C 11.937556 11.096611 8.933309 7.939057 7.450899 30 C 10.574384 9.793395 7.604567 6.569512 6.121761 31 C 14.267441 13.500829 11.268034 10.247421 9.819343 32 H 1.080246 3.137529 4.463058 4.870474 5.410032 33 H 3.151429 1.079548 2.875812 4.061205 4.422783 34 H 5.108510 5.453377 4.159788 2.758252 2.217399 35 H 7.335347 6.886245 6.353184 5.387853 3.813745 36 H 5.941139 4.879559 2.757096 2.175030 2.211892 37 H 9.280054 9.328521 7.031442 5.733278 5.865851 38 H 11.216790 10.979370 8.587251 7.388046 7.377969 39 H 13.423420 12.993741 10.617329 9.476408 9.294658 40 H 12.358471 11.375310 9.327080 8.419022 7.830424 41 H 9.895356 8.986778 6.909192 5.948571 5.393543 42 H 4.146810 2.666891 1.086033 2.177920 2.916984 43 H 3.904049 3.176404 1.092792 2.119449 3.567900 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412413 1.445835 0.000000 19 C 2.785164 2.390188 1.354046 0.000000 20 C 2.439417 2.727574 2.345786 1.339298 0.000000 21 C 2.639345 3.742496 4.076544 3.661178 2.644237 22 C 3.098978 4.148817 4.668507 4.602323 3.857248 23 C 4.749334 5.610033 6.343141 6.641886 6.123296 24 C 4.811625 5.548473 5.976976 6.152897 5.720041 25 C 6.044335 6.595586 6.832122 7.030463 6.760001 26 C 7.159223 7.710289 8.056244 8.351656 8.087687 27 C 8.345995 8.785185 8.996735 9.293475 9.132001 28 C 8.576193 8.897405 8.882146 9.098409 9.044539 29 C 7.680501 7.961138 7.797345 7.910117 7.886999 30 C 6.373901 6.760009 6.696502 6.786608 6.657302 31 C 9.931682 10.176166 10.075448 10.295213 10.316427 32 H 5.543384 6.167390 6.856866 6.517715 5.703013 33 H 5.509532 6.107891 5.994959 4.913725 3.917618 34 H 1.082045 2.112299 3.396604 3.867134 3.430169 35 H 3.310432 2.180533 1.088826 2.160925 3.326604 36 H 3.477932 4.396243 4.395605 3.717357 2.708268 37 H 5.579937 6.385916 7.205972 7.610209 7.134784 38 H 7.260487 7.901171 8.426700 8.776813 8.433045 39 H 9.230146 9.678911 9.961349 10.309231 10.139892 40 H 8.139612 8.316644 7.966322 8.002535 8.075886 41 H 5.784089 6.130813 5.912842 5.877177 5.767777 42 H 4.309696 5.251591 5.279840 4.283523 2.976635 43 H 4.675592 5.871656 6.293826 5.559922 4.225003 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612499 2.217147 1.367517 0.000000 25 C 4.864859 3.588928 2.539667 1.475983 0.000000 26 C 6.094382 4.721491 3.028008 2.508415 1.400610 27 C 7.280133 5.974202 4.409510 3.779671 2.421945 28 C 7.451668 6.309565 5.209368 4.270344 2.794490 29 C 6.492442 5.521907 4.951025 3.765559 2.422124 30 C 5.132638 4.136959 3.768998 2.486387 1.400047 31 C 8.830050 7.727741 6.620706 5.705779 4.229940 32 H 6.294390 7.318669 9.048314 9.453530 10.878898 33 H 5.001367 6.454741 8.791471 8.601528 9.777412 34 H 2.953109 3.062869 4.299059 4.664316 5.989435 35 H 4.927750 5.331583 6.760908 6.310437 6.977463 36 H 1.085129 2.130254 4.480419 3.913881 4.952746 37 H 4.931736 3.482764 1.080095 2.211492 2.943723 38 H 6.289521 4.841180 2.736560 2.738309 2.162819 39 H 8.221025 6.865555 5.070291 4.653191 3.404456 40 H 6.953080 6.157455 5.890467 4.632891 3.404763 41 H 4.483879 3.744195 4.036274 2.679338 2.147717 42 H 2.759116 4.154211 6.485999 6.218736 7.372052 43 H 3.083956 4.121019 6.096886 6.160471 7.451908 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788398 2.425785 1.399084 0.000000 30 C 2.413169 2.788078 2.407808 1.386074 0.000000 31 C 3.720135 2.454028 1.435450 2.454275 3.720591 32 H 11.912349 13.227574 13.598205 12.713151 11.340751 33 H 11.050078 12.174225 12.167025 11.030522 9.782539 34 H 6.959764 8.219533 8.623899 7.873065 6.547796 35 H 8.154396 8.974698 8.768939 7.694571 6.726182 36 H 6.256189 7.326004 7.327000 6.256491 4.968572 37 H 2.921800 4.252291 5.282916 5.304717 4.305346 38 H 1.084245 2.131021 3.384520 3.872484 3.402052 39 H 2.146625 1.083921 2.157518 3.407779 3.871985 40 H 3.872438 3.407942 2.156919 1.084046 2.147468 41 H 3.392707 3.871348 3.392071 2.144440 1.083302 42 H 8.614307 9.736334 9.782246 8.714150 7.446062 43 H 8.520936 9.748998 10.031626 9.148135 7.830190 31 32 33 34 35 31 C 0.000000 32 H 15.005920 0.000000 33 H 13.455738 4.167122 0.000000 34 H 10.010884 5.501739 6.078809 0.000000 35 H 9.872093 7.869080 6.988912 4.191407 0.000000 36 H 8.645235 6.864057 4.862256 3.962539 5.183420 37 H 6.622803 9.745152 9.769931 5.003923 7.564106 38 H 4.583030 11.781218 11.258126 6.901514 8.593518 39 H 2.675868 14.044948 13.147258 9.023217 9.926043 40 H 2.676414 13.175086 11.215479 8.456076 7.786516 41 H 4.595969 10.706161 8.909524 6.113512 5.973698 42 H 11.091080 5.195924 2.573484 4.785734 6.274848 43 H 11.396549 4.810405 3.531493 4.753178 7.328267 36 37 38 39 40 36 H 0.000000 37 H 5.552368 0.000000 38 H 6.594078 2.277291 0.000000 39 H 8.315497 4.705039 2.453559 0.000000 40 H 6.587073 6.322603 4.956496 4.303143 0.000000 41 H 4.190205 4.777944 4.296351 4.955257 2.475172 42 H 2.491942 7.491335 8.827208 10.691428 8.992818 43 H 3.229462 6.972659 8.524118 10.600582 9.605004 41 42 43 41 H 0.000000 42 H 6.652537 0.000000 43 H 7.230539 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257458 0.0643152 0.0619433 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3989502406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3648074416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2026 753. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3335 1226. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452166 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003760 -0.000006789 0.000027621 2 9 0.000003655 -0.000000496 0.000000376 3 9 -0.000004048 -0.000000226 -0.000000358 4 8 0.000002107 0.000000189 0.000003600 5 1 -0.000000748 0.000000333 -0.000002642 6 7 -0.000000062 0.000002409 0.000001012 7 7 -0.000006224 0.000004513 0.000000626 8 7 0.000002455 -0.000002423 0.000001143 9 7 -0.000005069 0.000011931 -0.000002947 10 7 0.009142589 -0.013149221 -0.029211727 11 6 -0.000000018 0.000001400 0.000000172 12 6 0.000004515 0.000000460 -0.000000427 13 6 0.000003438 -0.000000878 0.000004942 14 6 -0.000014131 -0.000000212 -0.000020604 15 6 0.000001212 0.000007838 0.000021486 16 6 -0.000002168 -0.000003304 -0.000002977 17 6 -0.000001676 -0.000004552 -0.000003653 18 6 -0.000001205 0.000003201 -0.000000736 19 6 -0.000001806 -0.000007477 -0.000001631 20 6 0.000001148 0.000009657 -0.000001448 21 6 0.000009460 -0.000005281 0.000002173 22 6 -0.000007649 0.000024400 0.000021998 23 6 -0.000006085 -0.000018123 -0.000009680 24 6 0.000010476 0.000022207 0.000009980 25 6 0.000017719 -0.000033815 -0.000074830 26 6 -0.000044102 -0.000005411 0.000130377 27 6 -0.000044054 -0.000357426 -0.000054220 28 6 -0.000227263 0.000319331 0.000721616 29 6 0.000142028 0.000218642 -0.000256131 30 6 -0.000024116 0.000097242 0.000087979 31 6 -0.008948508 0.012864479 0.028587207 32 1 0.000000991 0.000001379 -0.000000026 33 1 -0.000000546 0.000002264 -0.000000122 34 1 -0.000001433 -0.000000018 0.000003406 35 1 -0.000000937 -0.000002150 0.000002530 36 1 0.000006896 -0.000007240 0.000002835 37 1 -0.000000449 -0.000003879 -0.000000952 38 1 -0.000002354 0.000008800 0.000016335 39 1 0.000005925 0.000001796 -0.000010027 40 1 -0.000001936 -0.000011572 -0.000005281 41 1 -0.000003470 0.000006048 0.000013175 42 1 -0.000005793 0.000004844 -0.000003050 43 1 0.000004996 0.000007132 0.000002881 ------------------------------------------------------------------- Cartesian Forces: Max 0.029211727 RMS 0.004104831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313464 RMS 0.002169238 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 -- RFO/linear search Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45986 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99870 -0.00001 0.00000 -0.00001 -0.00001 2.99869 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55878 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92392 -0.00001 0.00000 -0.00001 -0.00001 1.92391 A16 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A17 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00357 -0.00000 0.00000 -0.00000 -0.00000 2.00356 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11374 0.00000 0.00000 0.00001 0.00001 2.11375 A25 2.11380 0.00000 0.00000 0.00000 0.00000 2.11381 A26 2.02323 -0.00000 0.00000 -0.00001 -0.00001 2.02323 A27 2.16540 0.00000 0.00000 0.00001 0.00001 2.16540 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A30 2.09290 0.00000 0.00000 0.00000 0.00000 2.09291 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12875 -0.00001 0.00000 -0.00001 -0.00001 2.12874 A47 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A48 1.94703 0.00000 0.00000 0.00000 0.00000 1.94704 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19522 -0.00001 0.00000 -0.00002 -0.00002 2.19520 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13240 -0.00000 0.00000 -0.00000 -0.00000 3.13240 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12365 -0.00000 0.00000 -0.00000 -0.00000 3.12365 D5 -0.84846 -0.00000 0.00000 -0.00000 -0.00000 -0.84846 D6 1.67869 0.00000 0.00000 0.00000 0.00000 1.67869 D7 2.90060 -0.00000 0.00000 -0.00000 -0.00000 2.90060 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11748 -0.00000 0.00000 -0.00000 -0.00000 3.11748 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11917 D19 0.02077 0.00000 0.00000 0.00000 0.00000 0.02077 D20 -0.84262 0.00001 0.00000 0.00001 0.00001 -0.84261 D21 -2.99708 0.00001 0.00000 0.00001 0.00001 -2.99707 D22 1.21319 0.00000 0.00000 0.00001 0.00001 1.21320 D23 2.27003 0.00000 0.00000 0.00001 0.00001 2.27004 D24 0.11557 0.00000 0.00000 0.00001 0.00001 0.11558 D25 -1.95734 0.00000 0.00000 0.00000 0.00000 -1.95734 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13506 D30 1.17850 -0.00000 0.00000 -0.00000 -0.00000 1.17850 D31 -1.30544 -0.00000 0.00000 -0.00001 -0.00001 -1.30545 D32 -2.61142 -0.00000 0.00000 -0.00000 -0.00000 -2.61143 D33 -2.99298 -0.00000 0.00000 -0.00000 -0.00000 -2.99298 D34 0.80627 -0.00000 0.00000 -0.00001 -0.00001 0.80626 D35 -0.49972 -0.00000 0.00000 -0.00000 -0.00000 -0.49972 D36 -0.89588 -0.00000 0.00000 -0.00000 -0.00000 -0.89588 D37 2.90337 -0.00000 0.00000 -0.00000 -0.00000 2.90336 D38 1.59738 -0.00000 0.00000 -0.00000 -0.00000 1.59738 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03290 D40 -2.58417 -0.00000 0.00000 -0.00000 -0.00000 -2.58417 D41 2.44132 0.00000 0.00000 0.00000 0.00000 2.44132 D42 -0.10995 0.00000 0.00000 0.00000 0.00000 -0.10994 D43 0.08219 -0.00000 0.00000 -0.00000 -0.00000 0.08219 D44 2.67905 -0.00000 0.00000 -0.00000 -0.00000 2.67905 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87291 0.00000 0.00000 0.00000 0.00000 -2.87291 D48 0.28468 0.00000 0.00000 0.00000 0.00000 0.28468 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90592 0.00000 0.00000 0.00000 0.00000 2.90592 D51 2.31276 0.00000 0.00000 0.00000 0.00000 2.31276 D52 -0.81284 0.00000 0.00000 0.00000 0.00000 -0.81283 D53 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06259 -0.00000 0.00000 -0.00000 -0.00000 3.06258 D55 -2.55521 0.00000 0.00000 0.00000 0.00000 -2.55520 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16962 0.00000 0.00000 0.00000 0.00000 1.16962 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.23753 0.00000 0.00000 0.00000 0.00000 -0.23753 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28063 0.00000 0.00000 0.00001 0.00001 2.28063 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05612 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02927 D66 2.91811 -0.00000 0.00000 -0.00000 -0.00000 2.91811 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45767 0.00000 0.00000 0.00000 0.00000 0.45767 D69 0.48157 0.00000 0.00000 0.00000 0.00000 0.48157 D70 -2.49325 0.00000 0.00000 0.00000 0.00000 -2.49325 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71502 -0.00000 0.00000 -0.00000 -0.00000 2.71502 D73 2.79700 -0.00000 0.00000 -0.00000 -0.00000 2.79700 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05464 0.00001 0.00000 0.00002 0.00002 -0.05462 D76 3.07036 0.00001 0.00000 0.00002 0.00002 3.07038 D77 1.28266 0.00001 0.00000 0.00001 0.00001 1.28267 D78 -1.87552 0.00001 0.00000 0.00001 0.00001 -1.87551 D79 -2.67233 0.00001 0.00000 0.00002 0.00002 -2.67231 D80 0.45268 0.00001 0.00000 0.00002 0.00002 0.45269 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D83 -3.12272 0.00000 0.00000 0.00000 0.00000 -3.12272 D84 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D85 -2.95904 0.00001 0.00000 0.00001 0.00001 -2.95903 D86 0.18317 0.00001 0.00000 0.00001 0.00001 0.18318 D87 0.19274 0.00001 0.00000 0.00001 0.00001 0.19275 D88 -2.94824 0.00001 0.00000 0.00001 0.00001 -2.94823 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 0.00000 0.00000 0.00000 0.00000 0.00875 D92 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12096 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12521 0.00000 0.00000 0.00000 0.00000 3.12521 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044215 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724329 5.242574 7.313762 2 9 0 -1.080029 8.009528 3.878326 3 9 0 3.941490 9.709805 4.072369 4 8 0 3.115326 5.632720 4.851787 5 1 0 3.284374 5.417915 3.912734 6 7 0 5.204035 7.490404 0.929384 7 7 0 4.350793 6.050381 2.435986 8 7 0 4.957110 7.086276 3.063907 9 7 0 2.066513 7.505375 8.474824 10 7 0 -0.531169 9.405889 15.366593 11 6 0 4.522871 6.341734 1.159152 12 6 0 5.454799 7.932063 2.151271 13 6 0 4.960974 7.155498 4.515177 14 6 0 3.562898 6.916812 5.055789 15 6 0 2.448679 8.029931 4.955096 16 6 0 1.092517 7.556549 4.615222 17 6 0 0.153144 8.430462 4.204727 18 6 0 0.393349 9.849410 4.343756 19 6 0 1.682502 10.263231 4.327264 20 6 0 2.690881 9.393812 4.472150 21 6 0 3.117839 7.538789 6.307522 22 6 0 2.336687 6.872638 7.369827 23 6 0 1.064734 5.466758 8.879927 24 6 0 1.344964 6.721137 9.346958 25 6 0 0.942657 7.282468 10.651348 26 6 0 0.401963 6.472403 11.658013 27 6 0 0.018331 7.014548 12.873867 28 6 0 0.177760 8.386585 13.101758 29 6 0 0.723345 9.205787 12.107150 30 6 0 1.101296 8.652244 10.894030 31 6 0 -0.216000 8.952835 14.360014 32 1 0 4.144129 5.702367 0.375126 33 1 0 5.979239 8.837593 2.416606 34 1 0 0.857149 6.504982 4.713359 35 1 0 -0.447993 10.486697 4.611245 36 1 0 3.762321 8.312400 6.712087 37 1 0 0.506722 4.674676 9.357250 38 1 0 0.286328 5.405605 11.502656 39 1 0 -0.398104 6.380082 13.647754 40 1 0 0.847446 10.267781 12.285765 41 1 0 1.524005 9.280462 10.119310 42 1 0 5.360610 8.121404 4.809767 43 1 0 5.604186 6.365385 4.910391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227109 0.000000 3 F 5.947990 5.305115 0.000000 4 O 2.854541 4.919130 4.232336 0.000000 5 H 3.745861 5.075987 4.344837 0.978028 0.000000 6 N 7.610609 6.960977 4.049458 4.816528 4.108611 7 N 5.598532 5.950834 4.029474 2.745344 1.928224 8 N 5.649015 6.161388 2.988542 2.949832 2.510375 9 N 2.566207 5.593092 5.268459 4.211085 5.162687 10 N 9.341764 11.585826 12.151401 11.751378 12.714291 11 C 6.849760 6.447319 4.490962 4.014902 3.157457 12 C 6.913831 6.759637 3.023423 4.248871 3.759580 13 C 4.686921 6.134220 2.785661 2.416315 2.488598 14 C 3.358846 4.912964 2.985173 1.375074 1.905476 15 C 3.722545 3.689394 2.414471 2.490324 2.933860 16 C 3.610510 2.338409 3.612181 2.801578 3.141892 17 C 4.722007 1.343294 4.000725 4.125599 4.354917 18 C 5.640512 2.402631 3.561242 5.044574 5.308667 19 C 5.841910 3.593369 2.339718 4.875423 5.120051 20 C 5.122671 4.060620 1.350444 3.803958 4.058687 21 C 2.868273 4.872851 3.222984 2.398389 3.203256 22 C 1.742192 5.015680 4.636609 2.912765 3.868568 23 C 1.714117 6.006804 7.027929 4.523094 5.440789 24 C 2.542431 6.119353 6.595103 4.952312 5.915276 25 C 3.988942 7.105892 7.626791 6.409139 7.373542 26 C 4.704641 8.067378 8.975022 7.375101 8.331241 27 C 6.079892 9.116805 10.006096 8.709454 9.670479 28 C 6.765913 9.316432 9.871496 9.180146 10.144072 29 C 6.299650 8.508627 8.669960 8.433781 9.383778 30 C 4.983205 7.375050 7.464597 7.048584 7.997825 31 C 8.196376 10.559458 11.121752 10.607887 11.571254 32 H 7.362847 6.699793 5.456210 4.593885 3.651680 33 H 7.416910 7.256416 2.766717 4.939971 4.603791 34 H 3.017908 2.591060 4.493876 2.424741 2.777433 35 H 6.286764 2.659513 4.490157 6.026292 6.333327 36 H 3.733531 5.618744 2.992149 3.325659 4.054979 37 H 2.445592 6.607392 8.067226 5.293568 6.157151 38 H 4.431846 8.171766 9.332498 7.231104 8.160597 39 H 6.776290 9.927832 11.027563 9.501146 10.452608 40 H 7.123373 8.916272 8.794562 9.049370 9.978350 41 H 4.920952 6.880854 6.526413 6.601903 7.519292 42 H 5.270692 6.508604 2.254035 3.352107 3.524809 43 H 4.700020 6.960394 3.827791 2.595122 2.697137 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171776 6.618346 6.148919 0.000000 10 N 15.652305 14.222995 13.669597 7.606339 0.000000 11 C 1.355072 1.320910 2.090694 7.804282 15.387780 12 C 1.323236 2.200141 1.340133 7.186784 14.582480 13 C 3.609591 2.432414 1.452924 4.917227 12.368554 14 C 4.477672 2.869642 2.437239 3.778277 11.369678 15 C 4.908099 3.725932 3.280138 3.579063 10.916594 16 C 5.522170 4.199283 4.190801 3.980931 11.029433 17 C 6.092871 5.139405 5.117264 4.769748 11.225284 18 C 6.353388 5.808060 5.486422 5.035841 11.070428 19 C 5.624531 5.333368 4.734149 4.995547 11.291686 20 C 4.742372 4.252035 3.527557 4.469612 11.360926 21 C 5.768789 4.327161 3.756158 2.409066 9.943243 22 C 7.076907 5.392171 5.045116 1.301679 8.865113 23 C 9.189128 7.256939 7.183280 2.307298 7.755030 24 C 9.291918 7.566139 7.256559 1.377055 6.853012 25 C 10.616928 8.979176 8.586243 2.459674 5.377231 26 C 11.798292 10.040774 9.746017 3.737707 4.819714 27 C 13.030296 11.342363 10.983259 4.877247 3.497735 28 C 13.199744 11.688915 11.193365 5.074686 2.582836 29 C 12.163945 10.800295 10.207709 4.229574 3.498259 30 C 10.838658 9.426952 8.867377 2.845964 4.820451 31 C 14.556692 13.094360 12.563723 6.476146 1.147951 32 H 2.151204 2.100231 3.131404 8.554089 16.134391 33 H 2.151206 3.228120 2.128581 7.333910 14.505535 34 H 5.846788 4.195073 4.457384 4.075778 11.128077 35 H 7.381008 6.887742 6.570559 5.489833 10.809837 36 H 6.016134 4.873199 4.029903 2.575712 9.722667 37 H 10.050970 8.035754 8.076381 3.350295 7.718406 38 H 11.845855 9.956912 9.790471 4.092170 5.621440 39 H 13.941797 12.180495 11.882543 5.839506 3.482473 40 H 12.476420 11.272890 10.585555 4.862128 3.483524 41 H 10.059904 8.801001 8.147353 2.479835 5.636794 42 H 3.934469 3.308127 2.069379 4.966207 12.157695 43 H 4.156224 2.791577 2.085160 5.149747 12.498776 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480955 2.536723 0.000000 14 C 4.054139 3.611959 1.517844 0.000000 15 C 4.643434 4.111906 2.696255 1.578182 0.000000 16 C 5.018718 5.024099 3.890477 2.589623 1.476069 17 C 5.721261 5.707243 4.983687 3.826469 2.448052 18 C 6.284779 5.839647 5.305633 4.376432 2.812227 19 C 5.786430 4.939586 4.521249 3.907066 2.443119 20 C 4.862852 3.893896 3.188294 2.690089 1.466994 21 C 5.469257 4.784399 2.599339 1.466892 1.586837 22 C 6.605584 6.170764 3.887920 2.619221 2.680073 23 C 8.504978 8.403880 6.089628 4.792443 4.887683 24 C 8.791087 8.374664 6.050645 4.834424 4.713765 25 C 10.188459 9.645346 7.335911 6.189479 5.939199 26 C 11.279408 10.864617 8.501254 7.333374 7.179417 27 C 12.568934 12.056993 9.711709 8.584629 8.345329 28 C 12.871956 12.164164 9.905760 8.851949 8.464772 29 C 11.937247 11.096330 8.933042 7.938776 7.450589 30 C 10.574190 9.793237 7.604415 6.569343 6.121572 31 C 14.266657 13.500123 11.267311 10.246661 9.818591 32 H 1.080246 3.137530 4.463054 4.870453 5.410013 33 H 3.151430 1.079548 2.875814 4.061205 4.422794 34 H 5.108479 5.453370 4.159787 2.758250 2.217403 35 H 7.335336 6.886260 6.353191 5.387852 3.813744 36 H 5.941133 4.879568 2.757101 2.175032 2.211891 37 H 9.279944 9.328460 7.031395 5.733233 5.865824 38 H 11.216626 10.979275 8.587159 7.387946 7.377898 39 H 13.423213 12.993623 10.617201 9.476259 9.294540 40 H 12.358160 11.375027 9.326814 8.418743 7.830110 41 H 9.895138 8.986599 6.909019 5.948376 5.393325 42 H 4.146809 2.666894 1.086033 2.177921 2.916990 43 H 3.904049 3.176403 1.092792 2.119450 3.567904 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412413 1.445836 0.000000 19 C 2.785162 2.390187 1.354044 0.000000 20 C 2.439421 2.727576 2.345785 1.339295 0.000000 21 C 2.639342 3.742492 4.076541 3.661175 2.644238 22 C 3.098958 4.148799 4.668494 4.602312 3.857241 23 C 4.749285 5.609994 6.343125 6.641877 6.123284 24 C 4.811546 5.548403 5.976930 6.152861 5.720004 25 C 6.044203 6.595464 6.832031 7.030388 6.759922 26 C 7.159130 7.710213 8.056215 8.351649 8.087670 27 C 8.345828 8.785043 8.996658 9.293430 9.131937 28 C 8.575956 8.897173 8.881943 9.098230 9.044358 29 C 7.680186 7.960813 7.797014 7.909791 7.886683 30 C 6.373700 6.759805 6.696303 6.786420 6.657120 31 C 9.930901 10.175411 10.074749 10.294539 10.315729 32 H 5.543352 6.167358 6.856846 6.517705 5.703008 33 H 5.509541 6.107906 5.994985 4.913757 3.917644 34 H 1.082046 2.112298 3.396603 3.867133 3.430174 35 H 3.310431 2.180533 1.088826 2.160924 3.326601 36 H 3.477932 4.396243 4.395607 3.717361 2.708275 37 H 5.579891 6.385879 7.205959 7.610202 7.134774 38 H 7.260389 7.901093 8.426666 8.776793 8.433012 39 H 9.229987 9.678776 9.961275 10.309186 10.139828 40 H 8.139291 8.316308 7.965974 8.002192 8.075559 41 H 5.783860 6.130584 5.912622 5.876968 5.767570 42 H 4.309702 5.251599 5.279853 4.283539 2.976652 43 H 4.675592 5.871657 6.293832 5.559932 4.225017 21 22 23 24 25 21 C 0.000000 22 C 1.477310 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612452 2.217096 1.367521 0.000000 25 C 4.864765 3.588825 2.539614 1.475932 0.000000 26 C 6.094334 4.721428 3.027928 2.508405 1.400689 27 C 7.280018 5.974058 4.409327 3.779567 2.421931 28 C 7.451473 6.309361 5.209220 4.270199 2.794396 29 C 6.492161 5.521656 4.950944 3.765442 2.422109 30 C 5.132473 4.136810 3.768987 2.486358 1.400123 31 C 8.829305 7.726975 6.619997 5.705069 4.229280 32 H 6.294366 7.318622 9.048194 9.453412 10.878736 33 H 5.001373 6.454737 8.791439 8.601492 9.777349 34 H 2.953106 3.062846 4.298987 4.664218 5.989283 35 H 4.927746 5.331571 6.760901 6.310398 6.977381 36 H 1.085129 2.130251 4.480422 3.913857 4.952680 37 H 4.931725 3.482766 1.080097 2.211506 2.943689 38 H 6.289462 4.841119 2.736487 2.738315 2.162894 39 H 8.220916 6.865425 5.070132 4.653112 3.404466 40 H 6.952803 6.157214 5.890396 4.632796 3.404773 41 H 4.483688 3.744025 4.036252 2.679314 2.147791 42 H 2.759119 4.154207 6.485977 6.218703 7.371987 43 H 3.083954 4.121005 6.096832 6.160411 7.451811 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788619 2.426197 1.399285 0.000000 30 C 2.413388 2.788299 2.407811 1.385971 0.000000 31 C 3.719573 2.453671 1.434885 2.453926 3.720036 32 H 11.912192 13.227341 13.597951 12.712832 11.340545 33 H 11.050056 12.174162 12.166882 11.030259 9.782403 34 H 6.959632 8.219317 8.623644 7.872763 6.547598 35 H 8.154381 8.974642 8.768743 7.694242 6.725987 36 H 6.256179 7.325941 7.326832 6.256214 4.968420 37 H 2.921696 4.252072 5.282785 5.304699 4.305375 38 H 1.084236 2.130901 3.384547 3.872697 3.402244 39 H 2.146555 1.083912 2.157727 3.408184 3.872197 40 H 3.872650 3.408346 2.157133 1.084037 2.147400 41 H 3.392901 3.871563 3.392106 2.144327 1.083297 42 H 8.614282 9.736261 9.782094 8.713891 7.445925 43 H 8.520856 9.748853 10.031442 9.147887 7.830050 31 32 33 34 35 31 C 0.000000 32 H 15.005111 0.000000 33 H 13.455083 4.167122 0.000000 34 H 10.010074 5.501699 6.078812 0.000000 35 H 9.871426 7.869060 6.988941 4.191405 0.000000 36 H 8.644534 6.864046 4.862274 3.962537 5.183421 37 H 6.622130 9.745021 9.769896 5.003854 7.564102 38 H 4.582540 11.781028 11.258067 6.901378 8.593502 39 H 2.675730 14.044709 13.147188 9.023008 9.925990 40 H 2.676287 13.174766 11.215214 8.455772 7.786164 41 H 4.595490 10.705930 8.909371 6.113288 5.973488 42 H 11.090404 5.195923 2.573489 4.785737 6.274862 43 H 11.395825 4.810404 3.531492 4.753175 7.328272 36 37 38 39 40 36 H 0.000000 37 H 5.552373 0.000000 38 H 6.594053 2.277190 0.000000 39 H 8.315435 4.704842 2.453467 0.000000 40 H 6.586797 6.322587 4.956700 4.303558 0.000000 41 H 4.190032 4.777955 4.296511 4.955464 2.475088 42 H 2.491953 7.491313 8.827155 10.691352 8.992559 43 H 3.229465 6.972603 8.524010 10.600435 9.604760 41 42 43 41 H 0.000000 42 H 6.652383 0.000000 43 H 7.230380 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258282 0.0643724 0.0619958 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2707526998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2365996555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2862 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1751 1300. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464436 A.U. after 11 cycles NFock= 11 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 0.000023407 -0.000001044 -0.000017079 2 9 -0.000003443 -0.000002768 -0.000001758 3 9 0.000000841 0.000001714 -0.000001181 4 8 0.000006493 -0.000001109 -0.000005234 5 1 -0.000000929 0.000002909 0.000001057 6 7 -0.000000632 0.000002020 -0.000001057 7 7 -0.000004371 0.000005881 -0.000001431 8 7 0.000004489 -0.000002418 -0.000000957 9 7 -0.000004555 -0.000007001 -0.000001816 10 7 -0.008292387 0.011921386 0.026488119 11 6 0.000000554 0.000002160 -0.000000399 12 6 0.000003762 -0.000001130 0.000000759 13 6 -0.000000328 -0.000000366 0.000005310 14 6 -0.000012493 -0.000000033 -0.000011935 15 6 -0.000002889 0.000017341 0.000010665 16 6 0.000003931 -0.000001552 -0.000003645 17 6 0.000002836 0.000001427 -0.000000809 18 6 -0.000003146 -0.000002604 -0.000001105 19 6 -0.000002013 0.000003849 -0.000001121 20 6 -0.000002327 -0.000007067 0.000000198 21 6 0.000010996 -0.000012549 0.000000793 22 6 -0.000003201 -0.000014786 -0.000022843 23 6 -0.000002099 0.000018745 0.000003791 24 6 -0.000003904 -0.000023315 -0.000006913 25 6 -0.000019491 0.000030244 0.000066240 26 6 0.000055582 -0.000000294 -0.000112560 27 6 0.000038307 0.000321808 0.000048243 28 6 0.000205717 -0.000292427 -0.000654192 29 6 -0.000129169 -0.000200382 0.000232856 30 6 0.000005621 -0.000086834 -0.000085556 31 6 0.008113728 -0.011670081 -0.025921265 32 1 0.000001002 0.000001378 -0.000000188 33 1 -0.000000604 0.000002265 0.000000063 34 1 -0.000000229 0.000000180 0.000005697 35 1 -0.000001738 -0.000001397 0.000001640 36 1 0.000007929 -0.000005501 0.000000067 37 1 0.000000927 0.000002806 -0.000000316 38 1 0.000006613 -0.000010739 -0.000014486 39 1 -0.000003139 -0.000005062 0.000009377 40 1 -0.000001490 0.000008692 0.000004918 41 1 0.000002970 -0.000006787 -0.000011234 42 1 -0.000006202 0.000005561 -0.000003243 43 1 0.000005072 0.000006881 0.000002531 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488119 RMS 0.003722188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208069 RMS 0.001967027 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 -- RFO/linear search Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99869 0.00000 0.00000 0.00001 0.00001 2.99869 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79172 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09513 0.00000 0.00000 0.00001 0.00001 2.09514 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92391 0.00001 0.00000 0.00001 0.00001 1.92392 A16 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A17 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00356 0.00000 0.00000 0.00000 0.00000 2.00357 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11381 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A26 2.02323 0.00000 0.00000 0.00000 0.00000 2.02323 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16540 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 A30 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10705 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 -0.00000 0.00000 -0.00000 -0.00000 2.11428 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12874 0.00000 0.00000 0.00000 0.00000 2.12875 A47 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A48 1.94704 -0.00000 0.00000 -0.00000 -0.00000 1.94703 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19520 0.00001 0.00000 0.00002 0.00002 2.19522 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13240 -0.00000 0.00000 -0.00000 -0.00000 3.13240 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D4 3.12365 -0.00000 0.00000 -0.00000 -0.00000 3.12365 D5 -0.84846 -0.00000 0.00000 -0.00000 -0.00000 -0.84846 D6 1.67869 -0.00000 0.00000 -0.00000 -0.00000 1.67869 D7 2.90060 0.00000 0.00000 0.00000 0.00000 2.90060 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11748 -0.00000 0.00000 -0.00000 -0.00000 3.11748 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D19 0.02077 0.00000 0.00000 0.00000 0.00000 0.02077 D20 -0.84261 0.00000 0.00000 0.00001 0.00001 -0.84261 D21 -2.99707 0.00000 0.00000 0.00001 0.00001 -2.99707 D22 1.21320 0.00001 0.00000 0.00001 0.00001 1.21320 D23 2.27004 0.00000 0.00000 0.00000 0.00000 2.27004 D24 0.11558 0.00000 0.00000 0.00001 0.00001 0.11558 D25 -1.95734 0.00000 0.00000 0.00001 0.00001 -1.95733 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13044 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17850 -0.00000 0.00000 -0.00000 -0.00000 1.17850 D31 -1.30545 -0.00000 0.00000 -0.00000 -0.00000 -1.30545 D32 -2.61143 -0.00000 0.00000 -0.00000 -0.00000 -2.61143 D33 -2.99298 -0.00000 0.00000 -0.00000 -0.00000 -2.99298 D34 0.80626 -0.00000 0.00000 -0.00000 -0.00000 0.80626 D35 -0.49972 -0.00000 0.00000 -0.00000 -0.00000 -0.49973 D36 -0.89588 -0.00000 0.00000 -0.00000 -0.00000 -0.89588 D37 2.90336 -0.00000 0.00000 -0.00001 -0.00001 2.90336 D38 1.59738 -0.00000 0.00000 -0.00000 -0.00000 1.59738 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58417 0.00000 0.00000 0.00001 0.00001 -2.58416 D41 2.44132 0.00000 0.00000 0.00000 0.00000 2.44133 D42 -0.10994 0.00000 0.00000 0.00001 0.00001 -0.10994 D43 0.08219 -0.00000 0.00000 -0.00000 -0.00000 0.08219 D44 2.67905 -0.00000 0.00000 -0.00000 -0.00000 2.67905 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87291 0.00000 0.00000 0.00001 0.00001 -2.87290 D48 0.28468 0.00000 0.00000 0.00001 0.00001 0.28469 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90592 0.00000 0.00000 0.00000 0.00000 2.90592 D51 2.31276 0.00000 0.00000 0.00000 0.00000 2.31276 D52 -0.81283 0.00000 0.00000 0.00000 0.00000 -0.81283 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06258 -0.00000 0.00000 -0.00000 -0.00000 3.06258 D55 -2.55520 0.00000 0.00000 0.00000 0.00000 -2.55520 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16962 -0.00000 0.00000 -0.00000 -0.00000 1.16962 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06715 D59 -0.23753 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28063 -0.00000 0.00000 -0.00000 -0.00000 2.28063 D62 -0.05612 0.00000 0.00000 0.00000 0.00000 -0.05611 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20732 D65 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02927 D66 2.91811 -0.00000 0.00000 -0.00000 -0.00000 2.91810 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45767 0.00000 0.00000 0.00000 0.00000 0.45767 D69 0.48157 0.00000 0.00000 0.00000 0.00000 0.48157 D70 -2.49325 0.00000 0.00000 0.00000 0.00000 -2.49325 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24878 D72 2.71502 -0.00000 0.00000 -0.00000 -0.00000 2.71501 D73 2.79700 -0.00000 0.00000 -0.00000 -0.00000 2.79700 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05462 0.00001 0.00000 0.00002 0.00002 -0.05461 D76 3.07038 0.00001 0.00000 0.00001 0.00001 3.07039 D77 1.28267 0.00001 0.00000 0.00002 0.00002 1.28269 D78 -1.87551 0.00001 0.00000 0.00002 0.00002 -1.87550 D79 -2.67231 0.00001 0.00000 0.00002 0.00002 -2.67229 D80 0.45269 0.00001 0.00000 0.00001 0.00001 0.45271 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D83 -3.12272 0.00000 0.00000 0.00000 0.00000 -3.12272 D84 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D85 -2.95903 0.00001 0.00000 0.00002 0.00002 -2.95901 D86 0.18318 0.00001 0.00000 0.00002 0.00002 0.18320 D87 0.19275 0.00001 0.00000 0.00002 0.00002 0.19277 D88 -2.94823 0.00001 0.00000 0.00002 0.00002 -2.94821 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02124 D91 0.00875 -0.00000 0.00000 -0.00000 -0.00000 0.00875 D92 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12096 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12521 -0.00000 0.00000 -0.00000 -0.00000 3.12521 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044159 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.908084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724518 5.242242 7.313030 2 9 0 -1.079840 8.009444 3.877725 3 9 0 3.941687 9.709694 4.071909 4 8 0 3.115526 5.632561 4.851017 5 1 0 3.284579 5.417836 3.911949 6 7 0 5.204279 7.490579 0.928772 7 7 0 4.351017 6.050429 2.435240 8 7 0 4.957322 7.086272 3.063259 9 7 0 2.066681 7.504974 8.474220 10 7 0 -0.538471 9.415822 15.389961 11 6 0 4.523114 6.341888 1.158433 12 6 0 5.455023 7.932136 2.150700 13 6 0 4.961165 7.155380 4.514536 14 6 0 3.563087 6.916640 5.055122 15 6 0 2.448866 8.029763 4.954511 16 6 0 1.092706 7.556410 4.614598 17 6 0 0.153335 8.430354 4.204162 18 6 0 0.393542 9.849291 4.343295 19 6 0 1.682697 10.263112 4.326837 20 6 0 2.691074 9.393676 4.471665 21 6 0 3.118022 7.538518 6.306906 22 6 0 2.336867 6.872293 7.369170 23 6 0 1.064917 5.466362 8.879230 24 6 0 1.345130 6.720709 9.346345 25 6 0 0.942808 7.281990 10.650809 26 6 0 0.402162 6.471966 11.657423 27 6 0 0.018524 7.014160 12.873371 28 6 0 0.177875 8.385988 13.101367 29 6 0 0.723361 9.205088 12.106906 30 6 0 1.101374 8.651670 10.893631 31 6 0 -0.216043 8.952383 14.360154 32 1 0 4.144386 5.702586 0.374347 33 1 0 5.979456 8.837645 2.416119 34 1 0 0.857337 6.504836 4.712660 35 1 0 -0.447801 10.486560 4.610827 36 1 0 3.762506 8.312100 6.711526 37 1 0 0.506908 4.674255 9.356511 38 1 0 0.286536 5.405159 11.502045 39 1 0 -0.397895 6.379650 13.647243 40 1 0 0.847433 10.267082 12.285599 41 1 0 1.524061 9.279984 10.118969 42 1 0 5.360788 8.121267 4.809204 43 1 0 5.604380 6.365241 4.909695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227155 0.000000 3 F 5.948010 5.305119 0.000000 4 O 2.854604 4.919143 4.232323 0.000000 5 H 3.745929 5.075998 4.344815 0.978026 0.000000 6 N 7.610684 6.961012 4.049435 4.816547 4.108632 7 N 5.598616 5.950858 4.029449 2.745365 1.928246 8 N 5.649073 6.161406 2.988516 2.949842 2.510383 9 N 2.566202 5.593107 5.268469 4.211129 5.162726 10 N 9.368922 11.610450 12.176061 11.778544 12.741443 11 C 6.849850 6.447355 4.490937 4.014926 3.157482 12 C 6.913888 6.759661 3.023399 4.248882 3.759591 13 C 4.686955 6.134223 2.785637 2.416315 2.488596 14 C 3.358883 4.912968 2.985163 1.375073 1.905473 15 C 3.722575 3.689396 2.414470 2.490326 2.933857 16 C 3.610553 2.338413 3.612179 2.801587 3.141898 17 C 4.722048 1.343297 4.000726 4.125608 4.354922 18 C 5.640542 2.402633 3.561245 5.044580 5.308667 19 C 5.841937 3.593372 2.339721 4.875424 5.120045 20 C 5.122693 4.060622 1.350446 3.803952 4.058674 21 C 2.868279 4.872857 3.222985 2.398393 3.203257 22 C 1.742179 5.015694 4.636617 2.912789 3.868590 23 C 1.714142 6.006855 7.027944 4.523176 5.440877 24 C 2.542473 6.119405 6.595135 4.952408 5.915370 25 C 3.989036 7.105980 7.626856 6.409283 7.373683 26 C 4.704741 8.067457 8.975028 7.375236 8.331380 27 C 6.080090 9.116943 10.006140 8.709673 9.670701 28 C 6.766098 9.316609 9.871656 9.180383 10.144307 29 C 6.299818 8.508849 8.670260 8.434057 9.384052 30 C 4.983292 7.375166 7.464762 7.048759 7.997997 31 C 8.197126 10.560142 11.122419 10.608688 11.572051 32 H 7.362948 6.699835 5.456186 4.593912 3.651708 33 H 7.416951 7.256436 2.766698 4.939978 4.603799 34 H 3.017958 2.591064 4.493872 2.424753 2.777448 35 H 6.286790 2.659514 4.490162 6.026300 6.333329 36 H 3.733528 5.618749 2.992148 3.325659 4.054974 37 H 2.445608 6.607447 8.067240 5.293649 6.157242 38 H 4.431949 8.171874 9.332526 7.231256 8.160758 39 H 6.776473 9.927979 11.027610 9.501361 10.452830 40 H 7.123534 8.916482 8.794873 9.049643 9.978622 41 H 4.921060 6.880966 6.526599 6.602103 7.519489 42 H 5.270711 6.508598 2.254008 3.352105 3.524805 43 H 4.700051 6.960399 3.827766 2.595122 2.697138 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354616 0.000000 9 N 8.171812 6.618396 6.148952 0.000000 10 N 15.678385 14.249834 13.695917 7.633193 0.000000 11 C 1.355072 1.320911 2.090695 7.804331 15.414445 12 C 1.323236 2.200139 1.340132 7.186809 14.608262 13 C 3.609594 2.432420 1.452927 4.917250 12.394776 14 C 4.477687 2.869658 2.437250 3.778306 11.396385 15 C 4.908116 3.725945 3.280147 3.579080 10.942758 16 C 5.522199 4.199306 4.190816 3.980949 11.055614 17 C 6.092897 5.139422 5.117275 4.769761 11.250415 18 C 6.353399 5.808066 5.486424 5.035847 11.094385 19 C 5.624529 5.333364 4.734143 4.995553 11.315661 20 C 4.742370 4.252028 3.527549 4.469620 11.385940 21 C 5.768803 4.327179 3.756168 2.409086 9.969760 22 C 7.076939 5.392210 5.045141 1.301699 8.892142 23 C 9.189209 7.257037 7.183345 2.307272 7.781948 24 C 9.292000 7.566241 7.256634 1.377066 6.880181 25 C 10.617045 8.979321 8.586358 2.459747 5.404349 26 C 11.798384 10.040906 9.746102 3.737715 4.845918 27 C 13.030445 11.342568 10.983407 4.877333 3.522989 28 C 13.199946 11.689150 11.193570 5.074866 2.609860 29 C 12.164245 10.800596 10.208004 4.229811 3.523504 30 C 10.838837 9.427142 8.867555 2.846099 4.846649 31 C 14.557431 13.095149 12.564470 6.476885 1.174410 32 H 2.151203 2.100231 3.131405 8.554145 16.161248 33 H 2.151206 3.228119 2.128580 7.333922 14.530597 34 H 5.846829 4.195108 4.457406 4.075797 11.154679 35 H 7.381019 6.887749 6.570561 5.489834 10.832563 36 H 6.016133 4.873205 4.029900 2.575725 9.748427 37 H 10.051058 8.035858 8.076450 3.350269 7.744533 38 H 11.845981 9.957074 9.790581 4.092171 5.646410 39 H 13.941952 12.180705 11.882693 5.839577 3.503594 40 H 12.476723 11.273191 10.585854 4.862347 3.504630 41 H 10.060104 8.801215 8.147558 2.479979 5.661789 42 H 3.934466 3.308128 2.069378 4.966216 12.183167 43 H 4.156226 2.791585 2.085161 5.149771 12.525041 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480960 2.536724 0.000000 14 C 4.054156 3.611969 1.517844 0.000000 15 C 4.643452 4.111918 2.696251 1.578181 0.000000 16 C 5.018750 5.024119 3.890477 2.589624 1.476067 17 C 5.721287 5.707260 4.983685 3.826470 2.448052 18 C 6.284790 5.839653 5.305625 4.376432 2.812228 19 C 5.786429 4.939582 4.521237 3.907063 2.443121 20 C 4.862848 3.893892 3.188279 2.690081 1.466991 21 C 5.469276 4.784407 2.599338 1.466894 1.586840 22 C 6.605624 6.170786 3.887932 2.619237 2.680085 23 C 8.505080 8.403939 6.089670 4.792490 4.887715 24 C 8.791189 8.374729 6.050705 4.834492 4.713816 25 C 10.188601 9.645446 7.336012 6.189592 5.939291 26 C 11.279537 10.864680 8.501317 7.333455 7.179467 27 C 12.569132 12.057109 9.711837 8.584781 8.345439 28 C 12.872185 12.164349 9.905955 8.852159 8.464961 29 C 11.937550 11.096624 8.933329 7.939061 7.450872 30 C 10.574379 9.793407 7.604586 6.569516 6.121735 31 C 14.267436 13.500839 11.268048 10.247424 9.819322 32 H 1.080246 3.137529 4.463059 4.870471 5.410032 33 H 3.151429 1.079548 2.875811 4.061211 4.422802 34 H 5.108524 5.453398 4.159792 2.758251 2.217399 35 H 7.335348 6.886264 6.353184 5.387852 3.813745 36 H 5.941137 4.879562 2.757092 2.175029 2.211892 37 H 9.280054 9.328523 7.031437 5.733277 5.865853 38 H 11.216789 10.979367 8.587241 7.388042 7.377967 39 H 13.423418 12.993743 10.617327 9.476407 9.294649 40 H 12.358464 11.375326 9.327106 8.419029 7.830392 41 H 9.895349 8.986794 6.909218 5.948577 5.393509 42 H 4.146809 2.666889 1.086033 2.177919 2.916981 43 H 3.904056 3.176400 1.092792 2.119449 3.567900 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412413 1.445835 0.000000 19 C 2.785162 2.390187 1.354045 0.000000 20 C 2.439417 2.727575 2.345787 1.339298 0.000000 21 C 2.639343 3.742496 4.076546 3.661180 2.644239 22 C 3.098971 4.148813 4.668506 4.602324 3.857249 23 C 4.749332 5.610035 6.343147 6.641893 6.123300 24 C 4.811605 5.548451 5.976960 6.152888 5.720037 25 C 6.044304 6.595549 6.832090 7.030444 6.759990 26 C 7.159207 7.710273 8.056232 8.351649 8.087683 27 C 8.345971 8.785157 8.996711 9.293460 9.131992 28 C 8.576151 8.897350 8.882094 9.098377 9.044521 29 C 7.680444 7.961062 7.797271 7.910070 7.886974 30 C 6.373846 6.759937 6.696433 6.786564 6.657279 31 C 9.931637 10.176106 10.075391 10.295177 10.316408 32 H 5.543388 6.167389 6.856861 6.517706 5.703006 33 H 5.509556 6.107918 5.994987 4.913750 3.917640 34 H 1.082046 2.112299 3.396603 3.867133 3.430170 35 H 3.310431 2.180533 1.088826 2.160925 3.326604 36 H 3.477931 4.396245 4.395610 3.717364 2.708274 37 H 5.579938 6.385922 7.205983 7.610218 7.134790 38 H 7.260489 7.901180 8.426710 8.776820 8.433048 39 H 9.230131 9.678896 9.961337 10.309224 10.139887 40 H 8.139543 8.316548 7.966227 8.002473 8.075854 41 H 5.784018 6.130718 5.912749 5.877116 5.767745 42 H 4.309694 5.251588 5.279837 4.283519 2.976631 43 H 4.675593 5.871657 6.293826 5.559921 4.225002 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612499 2.217147 1.367517 0.000000 25 C 4.864860 3.588928 2.539667 1.475983 0.000000 26 C 6.094380 4.721489 3.028009 2.508414 1.400610 27 C 7.280131 5.974200 4.409510 3.779671 2.421945 28 C 7.451670 6.309565 5.209367 4.270343 2.794490 29 C 6.492446 5.521908 4.951023 3.765559 2.422124 30 C 5.132643 4.136961 3.768996 2.486387 1.400047 31 C 8.830052 7.727741 6.620705 5.705779 4.229940 32 H 6.294388 7.318667 9.048313 9.453526 10.878892 33 H 5.001375 6.454749 8.791476 8.601537 9.777424 34 H 2.953103 3.062855 4.299049 4.664287 5.989397 35 H 4.927750 5.331581 6.760915 6.310417 6.977423 36 H 1.085129 2.130255 4.480419 3.913886 4.952754 37 H 4.931736 3.482764 1.080095 2.211491 2.943721 38 H 6.289515 4.841176 2.736563 2.738308 2.162819 39 H 8.221022 6.865553 5.070292 4.653191 3.404456 40 H 6.953087 6.157458 5.890464 4.632891 3.404763 41 H 4.483887 3.744199 4.036270 2.679338 2.147717 42 H 2.759113 4.154210 6.485996 6.218740 7.372061 43 H 3.083951 4.121015 6.096878 6.160474 7.451918 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788398 2.425785 1.399084 0.000000 30 C 2.413170 2.788078 2.407808 1.386074 0.000000 31 C 3.720135 2.454028 1.435450 2.454275 3.720591 32 H 11.912346 13.227568 13.598195 12.713137 11.340738 33 H 11.050084 12.174233 12.167041 11.030544 9.782560 34 H 6.959741 8.219502 8.623851 7.873003 6.547736 35 H 8.154380 8.974667 8.768874 7.694477 6.726097 36 H 6.256189 7.326007 7.327012 6.256512 4.968594 37 H 2.921803 4.252291 5.282913 5.304712 4.305341 38 H 1.084245 2.131021 3.384520 3.872484 3.402052 39 H 2.146625 1.083921 2.157518 3.407779 3.871985 40 H 3.872438 3.407942 2.156919 1.084046 2.147468 41 H 3.392707 3.871348 3.392071 2.144440 1.083302 42 H 8.614306 9.736337 9.782262 8.714175 7.446085 43 H 8.520933 9.749001 10.031644 9.148165 7.830218 31 32 33 34 35 31 C 0.000000 32 H 15.005909 0.000000 33 H 13.455755 4.167122 0.000000 34 H 10.010832 5.501751 6.078833 0.000000 35 H 9.872020 7.869075 6.988941 4.191405 0.000000 36 H 8.645248 6.864054 4.862262 3.962534 5.183424 37 H 6.622800 9.745152 9.769936 5.003916 7.564118 38 H 4.583031 11.781219 11.258123 6.901510 8.593530 39 H 2.675868 14.044946 13.147262 9.023195 9.926027 40 H 2.676414 13.175069 11.215507 8.456004 7.786394 41 H 4.595969 10.706144 8.909552 6.113439 5.973583 42 H 11.091097 5.195922 2.573481 4.785734 6.274844 43 H 11.396570 4.810413 3.531485 4.753181 7.328266 36 37 38 39 40 36 H 0.000000 37 H 5.552367 0.000000 38 H 6.594068 2.277301 0.000000 39 H 8.315496 4.705042 2.453560 0.000000 40 H 6.587101 6.322597 4.956496 4.303143 0.000000 41 H 4.190238 4.777937 4.296351 4.955257 2.475172 42 H 2.491938 7.491332 8.827196 10.691426 8.992852 43 H 3.229452 6.972649 8.524101 10.600579 9.605044 41 42 43 41 H 0.000000 42 H 6.652571 0.000000 43 H 7.230578 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257466 0.0643154 0.0619433 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3994427976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3652999881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1974 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 3118 512. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452166 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003821 -0.000006765 0.000027593 2 9 0.000003647 -0.000000497 0.000000402 3 9 -0.000004039 -0.000000211 -0.000000327 4 8 0.000002004 0.000000241 0.000003539 5 1 -0.000000699 0.000000311 -0.000002629 6 7 -0.000000053 0.000002404 0.000001013 7 7 -0.000006116 0.000004447 0.000000631 8 7 0.000002227 -0.000002254 0.000001139 9 7 -0.000005021 0.000011911 -0.000002924 10 7 0.009142920 -0.013149315 -0.029211587 11 6 -0.000000001 0.000001389 0.000000172 12 6 0.000004508 0.000000464 -0.000000428 13 6 0.000003449 -0.000000865 0.000004789 14 6 -0.000013900 -0.000000277 -0.000020176 15 6 0.000001190 0.000007685 0.000021148 16 6 -0.000002193 -0.000003249 -0.000002884 17 6 -0.000001720 -0.000004535 -0.000003580 18 6 -0.000001173 0.000003166 -0.000000679 19 6 -0.000001796 -0.000007443 -0.000001628 20 6 0.000001149 0.000009628 -0.000001443 21 6 0.000009406 -0.000005168 0.000002128 22 6 -0.000007607 0.000024362 0.000022006 23 6 -0.000006072 -0.000018127 -0.000009674 24 6 0.000010450 0.000022215 0.000009968 25 6 0.000017746 -0.000033821 -0.000074818 26 6 -0.000044196 -0.000005394 0.000130339 27 6 -0.000043993 -0.000357438 -0.000054195 28 6 -0.000227270 0.000319333 0.000721612 29 6 0.000141984 0.000218649 -0.000256148 30 6 -0.000024031 0.000097226 0.000088012 31 6 -0.008948840 0.012864571 0.028587067 32 1 0.000000991 0.000001379 -0.000000026 33 1 -0.000000537 0.000002258 -0.000000122 34 1 -0.000001401 -0.000000034 0.000003304 35 1 -0.000000948 -0.000002136 0.000002462 36 1 0.000006801 -0.000007165 0.000002841 37 1 -0.000000433 -0.000003886 -0.000000945 38 1 -0.000002339 0.000008797 0.000016341 39 1 0.000005913 0.000001798 -0.000010032 40 1 -0.000001928 -0.000011574 -0.000005278 41 1 -0.000003493 0.000006052 0.000013166 42 1 -0.000005717 0.000004793 -0.000002988 43 1 0.000004952 0.000007074 0.000002839 ------------------------------------------------------------------- Cartesian Forces: Max 0.029211587 RMS 0.004104832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313469 RMS 0.002169238 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 -- RFO/linear search Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329776 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99869 -0.00001 0.00000 -0.00001 -0.00001 2.99869 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79172 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92392 -0.00001 0.00000 -0.00001 -0.00001 1.92391 A16 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A17 1.90536 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97557 A22 2.00357 -0.00000 0.00000 -0.00000 -0.00000 2.00356 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11375 0.00000 0.00000 0.00001 0.00001 2.11375 A25 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A26 2.02323 -0.00000 0.00000 -0.00001 -0.00001 2.02323 A27 2.16540 0.00000 0.00000 0.00001 0.00001 2.16540 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12875 -0.00001 0.00000 -0.00001 -0.00001 2.12874 A47 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A48 1.94703 0.00000 0.00000 0.00000 0.00000 1.94704 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19522 -0.00001 0.00000 -0.00002 -0.00002 2.19520 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93174 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13240 -0.00000 0.00000 -0.00000 -0.00000 3.13239 D3 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12365 -0.00000 0.00000 -0.00000 -0.00000 3.12365 D5 -0.84846 -0.00000 0.00000 -0.00000 -0.00000 -0.84847 D6 1.67869 0.00000 0.00000 0.00000 0.00000 1.67869 D7 2.90060 -0.00000 0.00000 -0.00000 -0.00000 2.90060 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11748 -0.00000 0.00000 -0.00000 -0.00000 3.11747 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D19 0.02077 0.00000 0.00000 0.00000 0.00000 0.02077 D20 -0.84261 0.00001 0.00000 0.00001 0.00001 -0.84260 D21 -2.99707 0.00001 0.00000 0.00001 0.00001 -2.99706 D22 1.21320 0.00000 0.00000 0.00001 0.00001 1.21321 D23 2.27004 0.00000 0.00000 0.00001 0.00001 2.27005 D24 0.11558 0.00000 0.00000 0.00001 0.00001 0.11559 D25 -1.95733 0.00000 0.00000 0.00000 0.00000 -1.95733 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D27 -3.13044 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13506 D30 1.17850 -0.00000 0.00000 -0.00000 -0.00000 1.17850 D31 -1.30545 -0.00000 0.00000 -0.00001 -0.00001 -1.30545 D32 -2.61143 -0.00000 0.00000 -0.00000 -0.00000 -2.61143 D33 -2.99298 -0.00000 0.00000 -0.00000 -0.00000 -2.99298 D34 0.80626 -0.00000 0.00000 -0.00001 -0.00001 0.80625 D35 -0.49973 -0.00000 0.00000 -0.00000 -0.00000 -0.49973 D36 -0.89588 -0.00000 0.00000 -0.00000 -0.00000 -0.89588 D37 2.90336 -0.00000 0.00000 -0.00000 -0.00000 2.90335 D38 1.59738 -0.00000 0.00000 -0.00000 -0.00000 1.59737 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03290 D40 -2.58416 -0.00000 0.00000 -0.00000 -0.00000 -2.58416 D41 2.44133 0.00000 0.00000 0.00000 0.00000 2.44133 D42 -0.10994 0.00000 0.00000 0.00000 0.00000 -0.10993 D43 0.08219 -0.00000 0.00000 -0.00000 -0.00000 0.08218 D44 2.67905 -0.00000 0.00000 -0.00000 -0.00000 2.67905 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87290 0.00000 0.00000 0.00000 0.00000 -2.87290 D48 0.28469 0.00000 0.00000 0.00000 0.00000 0.28469 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90592 0.00000 0.00000 0.00000 0.00000 2.90592 D51 2.31276 0.00000 0.00000 0.00000 0.00000 2.31277 D52 -0.81283 0.00000 0.00000 0.00000 0.00000 -0.81283 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06258 -0.00000 0.00000 -0.00000 -0.00000 3.06258 D55 -2.55520 0.00000 0.00000 0.00000 0.00000 -2.55520 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16962 0.00000 0.00000 0.00000 0.00000 1.16962 D58 -2.06715 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23753 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28063 0.00000 0.00000 0.00001 0.00001 2.28064 D62 -0.05611 0.00000 0.00000 0.00000 0.00000 -0.05611 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20732 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D66 2.91810 -0.00000 0.00000 -0.00000 -0.00000 2.91810 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45767 0.00000 0.00000 0.00000 0.00000 0.45767 D69 0.48157 0.00000 0.00000 0.00000 0.00000 0.48158 D70 -2.49325 0.00000 0.00000 0.00000 0.00000 -2.49324 D71 -0.24878 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71501 -0.00000 0.00000 -0.00000 -0.00000 2.71501 D73 2.79700 -0.00000 0.00000 -0.00000 -0.00000 2.79700 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05461 0.00001 0.00000 0.00002 0.00002 -0.05459 D76 3.07039 0.00001 0.00000 0.00002 0.00002 3.07041 D77 1.28269 0.00001 0.00000 0.00001 0.00001 1.28270 D78 -1.87550 0.00001 0.00000 0.00001 0.00001 -1.87548 D79 -2.67229 0.00001 0.00000 0.00002 0.00002 -2.67228 D80 0.45271 0.00001 0.00000 0.00002 0.00002 0.45272 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D83 -3.12272 0.00000 0.00000 0.00000 0.00000 -3.12272 D84 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D85 -2.95901 0.00001 0.00000 0.00001 0.00001 -2.95900 D86 0.18320 0.00001 0.00000 0.00001 0.00001 0.18321 D87 0.19277 0.00001 0.00000 0.00001 0.00001 0.19278 D88 -2.94821 0.00001 0.00000 0.00001 0.00001 -2.94820 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02124 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00875 0.00000 0.00000 0.00000 0.00000 0.00875 D92 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12096 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12521 0.00000 0.00000 0.00000 0.00000 3.12521 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044214 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724368 5.242556 7.313775 2 9 0 -1.080028 8.009565 3.878374 3 9 0 3.941507 9.709796 4.072366 4 8 0 3.115316 5.632717 4.851777 5 1 0 3.284351 5.417919 3.912720 6 7 0 5.204026 7.490400 0.929372 7 7 0 4.350762 6.050386 2.435970 8 7 0 4.957104 7.086265 3.063894 9 7 0 2.066521 7.505370 8.474822 10 7 0 -0.531222 9.405902 15.366564 11 6 0 4.522840 6.341742 1.159136 12 6 0 5.454806 7.932047 2.151260 13 6 0 4.960975 7.155482 4.515164 14 6 0 3.562900 6.916804 5.055783 15 6 0 2.448691 8.029935 4.955111 16 6 0 1.092520 7.556566 4.615249 17 6 0 0.153152 8.430488 4.204764 18 6 0 0.393371 9.849433 4.343795 19 6 0 1.682527 10.263242 4.327289 20 6 0 2.690901 9.393815 4.472163 21 6 0 3.117859 7.538777 6.307526 22 6 0 2.336707 6.872627 7.369831 23 6 0 1.064765 5.466744 8.879936 24 6 0 1.344979 6.721129 9.346960 25 6 0 0.942658 7.282466 10.651343 26 6 0 0.402001 6.472395 11.658023 27 6 0 0.018355 7.014543 12.873871 28 6 0 0.177733 8.386591 13.101740 29 6 0 0.723281 9.205798 12.107116 30 6 0 1.101246 8.652251 10.894003 31 6 0 -0.216041 8.952844 14.359990 32 1 0 4.144081 5.702388 0.375109 33 1 0 5.979265 8.837564 2.416598 34 1 0 0.857143 6.505001 4.713389 35 1 0 -0.447962 10.486727 4.611296 36 1 0 3.762354 8.312378 6.712090 37 1 0 0.506758 4.674660 9.357263 38 1 0 0.286408 5.405589 11.502683 39 1 0 -0.398051 6.380074 13.647771 40 1 0 0.847343 10.267800 12.285715 41 1 0 1.523928 9.280472 10.119271 42 1 0 5.360619 8.121385 4.809755 43 1 0 5.604184 6.365364 4.910374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227136 0.000000 3 F 5.947997 5.305114 0.000000 4 O 2.854540 4.919129 4.232333 0.000000 5 H 3.745861 5.075984 4.344830 0.978028 0.000000 6 N 7.610612 6.960997 4.049454 4.816529 4.108612 7 N 5.598528 5.950831 4.029461 2.745341 1.928222 8 N 5.649011 6.161398 2.988539 2.949832 2.510376 9 N 2.566208 5.593060 5.268462 4.211087 5.162687 10 N 9.341763 11.585743 12.151402 11.751379 12.714289 11 C 6.849761 6.447326 4.490950 4.014901 3.157456 12 C 6.913833 6.759659 3.023427 4.248873 3.759582 13 C 4.686911 6.134222 2.785660 2.416315 2.488601 14 C 3.358844 4.912962 2.985173 1.375074 1.905476 15 C 3.722555 3.689394 2.414472 2.490325 2.933860 16 C 3.610528 2.338409 3.612180 2.801579 3.141891 17 C 4.722031 1.343294 4.000724 4.125598 4.354913 18 C 5.640536 2.402631 3.561242 5.044574 5.308663 19 C 5.841929 3.593368 2.339718 4.875421 5.120045 20 C 5.122684 4.060620 1.350444 3.803957 4.058683 21 C 2.868272 4.872851 3.222989 2.398390 3.203256 22 C 1.742192 5.015673 4.636614 2.912766 3.868568 23 C 1.714117 6.006804 7.027935 4.523093 5.440789 24 C 2.542431 6.119326 6.595106 4.952313 5.915275 25 C 3.988942 7.105845 7.626793 6.409140 7.373540 26 C 4.704641 8.067356 8.975025 7.375102 8.331241 27 C 6.079892 9.116768 10.006098 8.709455 9.670479 28 C 6.765912 9.316361 9.871497 9.180147 10.144071 29 C 6.299649 8.508531 8.669960 8.433783 9.383775 30 C 4.983204 7.374960 7.464598 7.048585 7.997822 31 C 8.196375 10.559380 11.121753 10.607888 11.571252 32 H 7.362849 6.699795 5.456195 4.593884 3.651678 33 H 7.416912 7.256445 2.766733 4.939975 4.603794 34 H 3.017922 2.591060 4.493876 2.424742 2.777437 35 H 6.286791 2.659514 4.490157 6.026292 6.333323 36 H 3.733526 5.618746 2.992159 3.325659 4.054979 37 H 2.445593 6.607397 8.067232 5.293567 6.157151 38 H 4.431846 8.171776 9.332500 7.231104 8.160597 39 H 6.776290 9.927811 11.027565 9.501147 10.452609 40 H 7.123372 8.916151 8.794562 9.049372 9.978346 41 H 4.920950 6.880740 6.526414 6.601904 7.519288 42 H 5.270682 6.508602 2.254034 3.352107 3.524811 43 H 4.700001 6.960395 3.827790 2.595124 2.697145 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171779 6.618343 6.148923 0.000000 10 N 15.652307 14.222992 13.669605 7.606339 0.000000 11 C 1.355072 1.320910 2.090694 7.804280 15.387775 12 C 1.323236 2.200141 1.340133 7.186790 14.582490 13 C 3.609591 2.432415 1.452925 4.917232 12.368569 14 C 4.477675 2.869638 2.437240 3.778278 11.369681 15 C 4.908110 3.725930 3.280145 3.579049 10.916571 16 C 5.522187 4.199283 4.190810 3.980905 11.029386 17 C 6.092888 5.139401 5.117272 4.769720 11.225221 18 C 6.353402 5.808054 5.486429 5.035817 11.070367 19 C 5.624540 5.333359 4.734153 4.995532 11.291647 20 C 4.742379 4.252027 3.527561 4.469603 11.360906 21 C 5.768792 4.327158 3.756159 2.409066 9.943245 22 C 7.076911 5.392168 5.045117 1.301679 8.865113 23 C 9.189131 7.256936 7.183279 2.307299 7.755029 24 C 9.291921 7.566135 7.256561 1.377055 6.853012 25 C 10.616930 8.979173 8.586248 2.459674 5.377231 26 C 11.798294 10.040770 9.746017 3.737705 4.819714 27 C 13.030298 11.342360 10.983261 4.877246 3.497735 28 C 13.199746 11.688912 11.193372 5.074686 2.582836 29 C 12.163948 10.800292 10.207720 4.229576 3.498259 30 C 10.838661 9.426949 8.867387 2.845967 4.820451 31 C 14.556695 13.094357 12.563730 6.476146 1.147951 32 H 2.151204 2.100231 3.131404 8.554084 16.134379 33 H 2.151206 3.228120 2.128581 7.333920 14.505553 34 H 5.846810 4.195079 4.457396 4.075747 11.128024 35 H 7.381023 6.887737 6.570566 5.489805 10.809760 36 H 6.016136 4.873195 4.029902 2.575721 9.722680 37 H 10.050973 8.035751 8.076380 3.350295 7.718403 38 H 11.845856 9.956908 9.790466 4.092166 5.621440 39 H 13.941799 12.180492 11.882543 5.839504 3.482473 40 H 12.476424 11.272887 10.585569 4.862131 3.483524 41 H 10.059907 8.800998 8.147367 2.479841 5.636795 42 H 3.934467 3.308126 2.069378 4.966213 12.157713 43 H 4.156225 2.791585 2.085161 5.149753 12.498799 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480956 2.536723 0.000000 14 C 4.054138 3.611963 1.517844 0.000000 15 C 4.643437 4.111920 2.696255 1.578182 0.000000 16 C 5.018725 5.024118 3.890479 2.589622 1.476070 17 C 5.721265 5.707263 4.983689 3.826468 2.448053 18 C 6.284779 5.839666 5.305633 4.376432 2.812227 19 C 5.786426 4.939601 4.521248 3.907064 2.443118 20 C 4.862848 3.893909 3.188294 2.690089 1.466994 21 C 5.469257 4.784404 2.599337 1.466892 1.586836 22 C 6.605584 6.170769 3.887919 2.619221 2.680070 23 C 8.504978 8.403883 6.089624 4.792442 4.887684 24 C 8.791085 8.374669 6.050648 4.834425 4.713755 25 C 10.188456 9.645353 7.335918 6.189481 5.939184 26 C 11.279406 10.864620 8.501252 7.333373 7.179408 27 C 12.568932 12.056997 9.711711 8.584629 8.345317 28 C 12.871951 12.164173 9.905772 8.851952 8.464751 29 C 11.937241 11.096343 8.933061 7.938780 7.450562 30 C 10.574184 9.793249 7.604434 6.569348 6.121546 31 C 14.266652 13.500133 11.267324 10.246664 9.818569 32 H 1.080246 3.137530 4.463055 4.870450 5.410013 33 H 3.151430 1.079548 2.875812 4.061211 4.422812 34 H 5.108493 5.453390 4.159790 2.758249 2.217403 35 H 7.335337 6.886279 6.353191 5.387851 3.813743 36 H 5.941131 4.879571 2.757097 2.175031 2.211891 37 H 9.279944 9.328463 7.031391 5.733232 5.865826 38 H 11.216626 10.979273 8.587149 7.387942 7.377897 39 H 13.423212 12.993625 10.617199 9.476258 9.294531 40 H 12.358153 11.375044 9.326840 8.418749 7.830077 41 H 9.895131 8.986615 6.909044 5.948382 5.393291 42 H 4.146808 2.666892 1.086033 2.177920 2.916987 43 H 3.904055 3.176400 1.092792 2.119450 3.567903 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412413 1.445836 0.000000 19 C 2.785161 2.390186 1.354044 0.000000 20 C 2.439421 2.727576 2.345786 1.339294 0.000000 21 C 2.639340 3.742492 4.076543 3.661178 2.644241 22 C 3.098951 4.148795 4.668493 4.602313 3.857242 23 C 4.749282 5.609996 6.343131 6.641884 6.123288 24 C 4.811525 5.548381 5.976914 6.152852 5.719999 25 C 6.044172 6.595427 6.831998 7.030369 6.759912 26 C 7.159114 7.710197 8.056203 8.351642 8.087666 27 C 8.345804 8.785015 8.996635 9.293415 9.131929 28 C 8.575914 8.897118 8.881892 9.098198 9.044341 29 C 7.680129 7.960737 7.796940 7.909744 7.886659 30 C 6.373645 6.759732 6.696235 6.786377 6.657097 31 C 9.930856 10.175351 10.074692 10.294502 10.315710 32 H 5.543355 6.167357 6.856841 6.517696 5.703001 33 H 5.509564 6.107933 5.995013 4.913782 3.917666 34 H 1.082046 2.112298 3.396603 3.867131 3.430175 35 H 3.310430 2.180534 1.088826 2.160923 3.326601 36 H 3.477931 4.396246 4.395612 3.717368 2.708281 37 H 5.579892 6.385885 7.205969 7.610211 7.134781 38 H 7.260390 7.901101 8.426676 8.776800 8.433014 39 H 9.229972 9.678760 9.961263 10.309179 10.139824 40 H 8.139222 8.316212 7.965878 8.002130 8.075527 41 H 5.783790 6.130489 5.912529 5.876908 5.767538 42 H 4.309700 5.251597 5.279850 4.283536 2.976649 43 H 4.675593 5.871658 6.293832 5.559931 4.225016 21 22 23 24 25 21 C 0.000000 22 C 1.477311 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612452 2.217096 1.367521 0.000000 25 C 4.864766 3.588824 2.539613 1.475932 0.000000 26 C 6.094332 4.721426 3.027930 2.508404 1.400689 27 C 7.280016 5.974057 4.409328 3.779567 2.421931 28 C 7.451475 6.309361 5.209218 4.270199 2.794396 29 C 6.492166 5.521658 4.950942 3.765442 2.422109 30 C 5.132478 4.136812 3.768985 2.486358 1.400123 31 C 8.829307 7.726975 6.619996 5.705068 4.229280 32 H 6.294364 7.318620 9.048193 9.453407 10.878729 33 H 5.001381 6.454745 8.791444 8.601501 9.777360 34 H 2.953100 3.062833 4.298977 4.664190 5.989245 35 H 4.927747 5.331568 6.760907 6.310378 6.977341 36 H 1.085129 2.130252 4.480422 3.913862 4.952688 37 H 4.931725 3.482766 1.080097 2.211505 2.943688 38 H 6.289457 4.841115 2.736491 2.738314 2.162894 39 H 8.220913 6.865423 5.070133 4.653112 3.404466 40 H 6.952809 6.157217 5.890393 4.632796 3.404773 41 H 4.483696 3.744029 4.036249 2.679314 2.147791 42 H 2.759116 4.154206 6.485974 6.218706 7.371995 43 H 3.083949 4.121001 6.096824 6.160413 7.451820 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788619 2.426197 1.399285 0.000000 30 C 2.413388 2.788300 2.407811 1.385971 0.000000 31 C 3.719573 2.453671 1.434885 2.453926 3.720036 32 H 11.912188 13.227336 13.597941 12.712818 11.340532 33 H 11.050061 12.174170 12.166898 11.030282 9.782424 34 H 6.959609 8.219286 8.623596 7.872701 6.547538 35 H 8.154365 8.974612 8.768677 7.694148 6.725902 36 H 6.256179 7.325944 7.326844 6.256235 4.968441 37 H 2.921698 4.252072 5.282782 5.304694 4.305370 38 H 1.084236 2.130902 3.384548 3.872697 3.402244 39 H 2.146556 1.083912 2.157727 3.408184 3.872198 40 H 3.872651 3.408346 2.157133 1.084037 2.147400 41 H 3.392901 3.871563 3.392106 2.144327 1.083297 42 H 8.614281 9.736265 9.782109 8.713916 7.445949 43 H 8.520853 9.748857 10.031461 9.147917 7.830078 31 32 33 34 35 31 C 0.000000 32 H 15.005100 0.000000 33 H 13.455100 4.167122 0.000000 34 H 10.010023 5.501711 6.078835 0.000000 35 H 9.871353 7.869056 6.988969 4.191404 0.000000 36 H 8.644547 6.864043 4.862280 3.962533 5.183425 37 H 6.622127 9.745021 9.769900 5.003847 7.564114 38 H 4.582540 11.781029 11.258065 6.901374 8.593514 39 H 2.675730 14.044706 13.147192 9.022987 9.925974 40 H 2.676287 13.174748 11.215243 8.455700 7.786042 41 H 4.595490 10.705914 8.909398 6.113215 5.973373 42 H 11.090422 5.195921 2.573487 4.785737 6.274858 43 H 11.395846 4.810412 3.531484 4.753178 7.328271 36 37 38 39 40 36 H 0.000000 37 H 5.552372 0.000000 38 H 6.594043 2.277199 0.000000 39 H 8.315434 4.704845 2.453468 0.000000 40 H 6.586825 6.322581 4.956700 4.303558 0.000000 41 H 4.190065 4.777949 4.296511 4.955464 2.475088 42 H 2.491948 7.491309 8.827143 10.691350 8.992593 43 H 3.229455 6.972593 8.523993 10.600431 9.604801 41 42 43 41 H 0.000000 42 H 6.652417 0.000000 43 H 7.230419 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258291 0.0643725 0.0619958 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2712456546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2370925997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000089 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 1.78D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2823 1255. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464437 A.U. after 11 cycles NFock= 11 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 0.000023345 -0.000001020 -0.000017106 2 9 -0.000003451 -0.000002769 -0.000001732 3 9 0.000000850 0.000001728 -0.000001151 4 8 0.000006393 -0.000001059 -0.000005291 5 1 -0.000000880 0.000002887 0.000001069 6 7 -0.000000623 0.000002015 -0.000001056 7 7 -0.000004265 0.000005816 -0.000001426 8 7 0.000004265 -0.000002253 -0.000000961 9 7 -0.000004507 -0.000007021 -0.000001792 10 7 -0.008292689 0.011921468 0.026487983 11 6 0.000000571 0.000002150 -0.000000399 12 6 0.000003756 -0.000001126 0.000000757 13 6 -0.000000315 -0.000000353 0.000005162 14 6 -0.000012268 -0.000000093 -0.000011519 15 6 -0.000002909 0.000017190 0.000010332 16 6 0.000003907 -0.000001499 -0.000003553 17 6 0.000002793 0.000001443 -0.000000738 18 6 -0.000003116 -0.000002638 -0.000001049 19 6 -0.000002003 0.000003883 -0.000001118 20 6 -0.000002328 -0.000007095 0.000000203 21 6 0.000010942 -0.000012439 0.000000751 22 6 -0.000003159 -0.000014823 -0.000022835 23 6 -0.000002086 0.000018740 0.000003796 24 6 -0.000003929 -0.000023306 -0.000006923 25 6 -0.000019465 0.000030238 0.000066250 26 6 0.000055489 -0.000000276 -0.000112596 27 6 0.000038341 0.000321801 0.000048255 28 6 0.000205726 -0.000292429 -0.000654187 29 6 -0.000129193 -0.000200377 0.000232847 30 6 0.000005710 -0.000086851 -0.000085521 31 6 0.008114015 -0.011670161 -0.025921136 32 1 0.000001002 0.000001378 -0.000000188 33 1 -0.000000595 0.000002260 0.000000063 34 1 -0.000000198 0.000000164 0.000005596 35 1 -0.000001749 -0.000001383 0.000001573 36 1 0.000007837 -0.000005428 0.000000072 37 1 0.000000943 0.000002799 -0.000000309 38 1 0.000006628 -0.000010742 -0.000014480 39 1 -0.000003150 -0.000005060 0.000009373 40 1 -0.000001482 0.000008690 0.000004921 41 1 0.000002949 -0.000006783 -0.000011242 42 1 -0.000006128 0.000005511 -0.000003182 43 1 0.000005027 0.000006823 0.000002489 ------------------------------------------------------------------- Cartesian Forces: Max 0.026487983 RMS 0.003722188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208065 RMS 0.001967027 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 -- RFO/linear search Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99869 0.00000 0.00000 0.00001 0.00001 2.99869 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53091 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09513 0.00000 0.00000 0.00001 0.00001 2.09514 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92391 0.00001 0.00000 0.00001 0.00001 1.92392 A16 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97557 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00356 0.00000 0.00000 0.00000 0.00000 2.00357 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00843 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11380 A26 2.02323 0.00000 0.00000 0.00000 0.00000 2.02323 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A30 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 -0.00000 0.00000 -0.00000 -0.00000 2.11428 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12874 0.00000 0.00000 0.00000 0.00000 2.12874 A47 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A48 1.94704 -0.00000 0.00000 -0.00000 -0.00000 1.94703 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19520 0.00001 0.00000 0.00002 0.00002 2.19522 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93174 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13239 -0.00000 0.00000 -0.00000 -0.00000 3.13239 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12365 -0.00000 0.00000 -0.00000 -0.00000 3.12365 D5 -0.84847 -0.00000 0.00000 -0.00000 -0.00000 -0.84847 D6 1.67869 -0.00000 0.00000 -0.00000 -0.00000 1.67869 D7 2.90060 0.00000 0.00000 0.00000 0.00000 2.90060 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11747 -0.00000 0.00000 -0.00000 -0.00000 3.11747 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D19 0.02077 0.00000 0.00000 0.00000 0.00000 0.02077 D20 -0.84260 0.00000 0.00000 0.00001 0.00001 -0.84259 D21 -2.99706 0.00000 0.00000 0.00001 0.00001 -2.99705 D22 1.21321 0.00001 0.00000 0.00001 0.00001 1.21322 D23 2.27005 0.00000 0.00000 0.00000 0.00000 2.27006 D24 0.11559 0.00000 0.00000 0.00001 0.00001 0.11560 D25 -1.95733 0.00000 0.00000 0.00001 0.00001 -1.95732 D26 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17850 -0.00000 0.00000 -0.00000 -0.00000 1.17850 D31 -1.30545 -0.00000 0.00000 -0.00000 -0.00000 -1.30546 D32 -2.61143 -0.00000 0.00000 -0.00000 -0.00000 -2.61144 D33 -2.99298 -0.00000 0.00000 -0.00000 -0.00000 -2.99299 D34 0.80625 -0.00000 0.00000 -0.00000 -0.00000 0.80625 D35 -0.49973 -0.00000 0.00000 -0.00000 -0.00000 -0.49973 D36 -0.89588 -0.00000 0.00000 -0.00000 -0.00000 -0.89589 D37 2.90335 -0.00000 0.00000 -0.00001 -0.00001 2.90335 D38 1.59737 -0.00000 0.00000 -0.00000 -0.00000 1.59737 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03290 D40 -2.58416 0.00000 0.00000 0.00001 0.00001 -2.58415 D41 2.44133 0.00000 0.00000 0.00000 0.00000 2.44133 D42 -0.10993 0.00000 0.00000 0.00001 0.00001 -0.10992 D43 0.08218 -0.00000 0.00000 -0.00000 -0.00000 0.08218 D44 2.67905 -0.00000 0.00000 -0.00000 -0.00000 2.67905 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87290 0.00000 0.00000 0.00000 0.00000 -2.87290 D48 0.28469 0.00000 0.00000 0.00001 0.00001 0.28470 D49 -0.25167 -0.00000 0.00000 -0.00000 -0.00000 -0.25167 D50 2.90592 0.00000 0.00000 0.00000 0.00000 2.90592 D51 2.31277 0.00000 0.00000 0.00000 0.00000 2.31277 D52 -0.81283 0.00000 0.00000 0.00000 0.00000 -0.81282 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06258 -0.00000 0.00000 -0.00000 -0.00000 3.06258 D55 -2.55520 0.00000 0.00000 0.00000 0.00000 -2.55520 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16962 -0.00000 0.00000 -0.00000 -0.00000 1.16962 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.23753 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28064 -0.00000 0.00000 -0.00000 -0.00000 2.28063 D62 -0.05611 0.00000 0.00000 0.00000 0.00000 -0.05611 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D66 2.91810 -0.00000 0.00000 -0.00000 -0.00000 2.91810 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45767 0.00000 0.00000 0.00000 0.00000 0.45767 D69 0.48158 0.00000 0.00000 0.00000 0.00000 0.48158 D70 -2.49324 0.00000 0.00000 0.00000 0.00000 -2.49324 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71501 -0.00000 0.00000 -0.00000 -0.00000 2.71501 D73 2.79700 -0.00000 0.00000 -0.00000 -0.00000 2.79700 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05459 0.00001 0.00000 0.00001 0.00001 -0.05457 D76 3.07041 0.00001 0.00000 0.00001 0.00001 3.07042 D77 1.28270 0.00001 0.00000 0.00002 0.00002 1.28272 D78 -1.87548 0.00001 0.00000 0.00002 0.00002 -1.87547 D79 -2.67228 0.00001 0.00000 0.00002 0.00002 -2.67226 D80 0.45272 0.00001 0.00000 0.00001 0.00001 0.45273 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13915 0.00000 0.00000 0.00000 0.00000 3.13916 D83 -3.12272 0.00000 0.00000 0.00000 0.00000 -3.12271 D84 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D85 -2.95900 0.00001 0.00000 0.00002 0.00002 -2.95898 D86 0.18321 0.00001 0.00000 0.00002 0.00002 0.18323 D87 0.19278 0.00001 0.00000 0.00002 0.00002 0.19280 D88 -2.94820 0.00001 0.00000 0.00002 0.00002 -2.94818 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00875 -0.00000 0.00000 -0.00000 -0.00000 0.00875 D92 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12096 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12521 -0.00000 0.00000 -0.00000 -0.00000 3.12521 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00427 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044159 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.908027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724557 5.242225 7.313044 2 9 0 -1.079839 8.009482 3.877774 3 9 0 3.941704 9.709684 4.071907 4 8 0 3.115517 5.632559 4.851007 5 1 0 3.284556 5.417840 3.911935 6 7 0 5.204270 7.490575 0.928760 7 7 0 4.350987 6.050434 2.435225 8 7 0 4.957316 7.086261 3.063246 9 7 0 2.066690 7.504969 8.474218 10 7 0 -0.538525 9.415835 15.389932 11 6 0 4.523083 6.341897 1.158417 12 6 0 5.455029 7.932120 2.150689 13 6 0 4.961166 7.155363 4.514523 14 6 0 3.563090 6.916632 5.055117 15 6 0 2.448878 8.029766 4.954526 16 6 0 1.092710 7.556427 4.614625 17 6 0 0.153343 8.430380 4.204199 18 6 0 0.393564 9.849314 4.343333 19 6 0 1.682722 10.263122 4.326863 20 6 0 2.691093 9.393678 4.471679 21 6 0 3.118043 7.538507 6.306909 22 6 0 2.336888 6.872282 7.369175 23 6 0 1.064948 5.466348 8.879240 24 6 0 1.345144 6.720701 9.346346 25 6 0 0.942808 7.281987 10.650804 26 6 0 0.402200 6.471957 11.657433 27 6 0 0.018548 7.014156 12.873376 28 6 0 0.177847 8.385993 13.101350 29 6 0 0.723298 9.205099 12.106872 30 6 0 1.101324 8.651677 10.893604 31 6 0 -0.216084 8.952392 14.360130 32 1 0 4.144338 5.702607 0.374331 33 1 0 5.979482 8.837617 2.416110 34 1 0 0.857331 6.504855 4.712691 35 1 0 -0.447770 10.486590 4.610879 36 1 0 3.762539 8.312078 6.711529 37 1 0 0.506943 4.674239 9.356524 38 1 0 0.286616 5.405144 11.502072 39 1 0 -0.397842 6.379642 13.647260 40 1 0 0.847329 10.267100 12.285549 41 1 0 1.523984 9.279995 10.118930 42 1 0 5.360797 8.121248 4.809192 43 1 0 5.604378 6.365220 4.909678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227182 0.000000 3 F 5.948017 5.305117 0.000000 4 O 2.854602 4.919142 4.232321 0.000000 5 H 3.745929 5.075995 4.344809 0.978026 0.000000 6 N 7.610688 6.961033 4.049431 4.816549 4.108633 7 N 5.598612 5.950856 4.029436 2.745362 1.928243 8 N 5.649070 6.161415 2.988514 2.949842 2.510384 9 N 2.566202 5.593075 5.268472 4.211130 5.162726 10 N 9.368921 11.610367 12.176062 11.778545 12.741441 11 C 6.849851 6.447362 4.490926 4.014925 3.157481 12 C 6.913890 6.759683 3.023403 4.248884 3.759594 13 C 4.686945 6.134225 2.785636 2.416315 2.488598 14 C 3.358881 4.912967 2.985162 1.375073 1.905472 15 C 3.722585 3.689397 2.414471 2.490327 2.933857 16 C 3.610571 2.338413 3.612178 2.801587 3.141897 17 C 4.722072 1.343297 4.000725 4.125607 4.354918 18 C 5.640567 2.402633 3.561245 5.044580 5.308663 19 C 5.841955 3.593372 2.339721 4.875423 5.120039 20 C 5.122706 4.060622 1.350446 3.803951 4.058670 21 C 2.868279 4.872856 3.222990 2.398394 3.203257 22 C 1.742179 5.015688 4.636622 2.912790 3.868590 23 C 1.714142 6.006855 7.027950 4.523175 5.440876 24 C 2.542472 6.119378 6.595139 4.952408 5.915369 25 C 3.989035 7.105933 7.626859 6.409284 7.373682 26 C 4.704741 8.067436 8.975031 7.375237 8.331380 27 C 6.080090 9.116906 10.006142 8.709674 9.670701 28 C 6.766097 9.316538 9.871657 9.180384 10.144305 29 C 6.299816 8.508752 8.670261 8.434058 9.384049 30 C 4.983291 7.375077 7.464763 7.048760 7.997994 31 C 8.197125 10.560064 11.122420 10.608689 11.572049 32 H 7.362950 6.699837 5.456171 4.593910 3.651706 33 H 7.416953 7.256465 2.766713 4.939982 4.603802 34 H 3.017971 2.591065 4.493873 2.424755 2.777451 35 H 6.286817 2.659515 4.490162 6.026300 6.333325 36 H 3.733523 5.618750 2.992158 3.325659 4.054974 37 H 2.445608 6.607452 8.067247 5.293648 6.157242 38 H 4.431949 8.171885 9.332529 7.231256 8.160759 39 H 6.776473 9.927958 11.027612 9.501362 10.452831 40 H 7.123533 8.916362 8.794873 9.049645 9.978618 41 H 4.921058 6.880853 6.526599 6.602104 7.519485 42 H 5.270701 6.508596 2.254007 3.352105 3.524807 43 H 4.700032 6.960401 3.827765 2.595124 2.697146 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354616 0.000000 9 N 8.171815 6.618393 6.148956 0.000000 10 N 15.678387 14.249831 13.695925 7.633194 0.000000 11 C 1.355071 1.320911 2.090695 7.804329 15.414440 12 C 1.323236 2.200139 1.340132 7.186816 14.608273 13 C 3.609594 2.432421 1.452927 4.917255 12.394791 14 C 4.477690 2.869654 2.437251 3.778308 11.396388 15 C 4.908127 3.725943 3.280153 3.579066 10.942735 16 C 5.522216 4.199306 4.190825 3.980923 11.055567 17 C 6.092914 5.139419 5.117283 4.769733 11.250352 18 C 6.353413 5.808061 5.486431 5.035823 11.094324 19 C 5.624538 5.333355 4.734146 4.995538 11.315623 20 C 4.742377 4.252020 3.527552 4.469611 11.385920 21 C 5.768807 4.327176 3.756169 2.409087 9.969762 22 C 7.076942 5.392207 5.045142 1.301699 8.892143 23 C 9.189212 7.257034 7.183344 2.307272 7.781946 24 C 9.292003 7.566238 7.256636 1.377066 6.880180 25 C 10.617048 8.979317 8.586362 2.459747 5.404349 26 C 11.798385 10.040903 9.746102 3.737713 4.845918 27 C 13.030447 11.342565 10.983409 4.877332 3.522989 28 C 13.199949 11.689147 11.193576 5.074867 2.609860 29 C 12.164247 10.800593 10.208015 4.229813 3.523504 30 C 10.838839 9.427139 8.867565 2.846102 4.846649 31 C 14.557433 13.095147 12.564478 6.476886 1.174410 32 H 2.151203 2.100231 3.131405 8.554140 16.161236 33 H 2.151206 3.228119 2.128580 7.333932 14.530615 34 H 5.846851 4.195114 4.457419 4.075766 11.154626 35 H 7.381034 6.887744 6.570567 5.489806 10.832485 36 H 6.016135 4.873201 4.029899 2.575734 9.748441 37 H 10.051061 8.035855 8.076448 3.350269 7.744530 38 H 11.845981 9.957069 9.790576 4.092166 5.646411 39 H 13.941954 12.180701 11.882693 5.839575 3.503593 40 H 12.476726 11.273189 10.585869 4.862351 3.504630 41 H 10.060108 8.801212 8.147571 2.479985 5.661789 42 H 3.934464 3.308128 2.069377 4.966222 12.183185 43 H 4.156227 2.791594 2.085162 5.149778 12.525064 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480961 2.536723 0.000000 14 C 4.054155 3.611973 1.517844 0.000000 15 C 4.643455 4.111931 2.696252 1.578181 0.000000 16 C 5.018757 5.024138 3.890479 2.589623 1.476067 17 C 5.721291 5.707280 4.983686 3.826469 2.448053 18 C 6.284791 5.839671 5.305626 4.376432 2.812228 19 C 5.786424 4.939596 4.521236 3.907062 2.443120 20 C 4.862844 3.893904 3.188278 2.690081 1.466992 21 C 5.469276 4.784412 2.599336 1.466894 1.586839 22 C 6.605624 6.170790 3.887931 2.619237 2.680082 23 C 8.505080 8.403942 6.089666 4.792489 4.887715 24 C 8.791187 8.374734 6.050707 4.834493 4.713806 25 C 10.188598 9.645453 7.336019 6.189594 5.939276 26 C 11.279536 10.864683 8.501316 7.333454 7.179459 27 C 12.569129 12.057114 9.711839 8.584781 8.345427 28 C 12.872181 12.164358 9.905966 8.852161 8.464940 29 C 11.937544 11.096637 8.933348 7.939066 7.450845 30 C 10.574373 9.793419 7.604604 6.569521 6.121709 31 C 14.267432 13.500849 11.268061 10.247426 9.819300 32 H 1.080246 3.137529 4.463060 4.870469 5.410032 33 H 3.151429 1.079548 2.875810 4.061218 4.422820 34 H 5.108538 5.453418 4.159795 2.758251 2.217399 35 H 7.335349 6.886282 6.353183 5.387851 3.813744 36 H 5.941135 4.879564 2.757087 2.175029 2.211892 37 H 9.280055 9.328526 7.031433 5.733277 5.865855 38 H 11.216789 10.979365 8.587230 7.388038 7.377966 39 H 13.423417 12.993746 10.617325 9.476406 9.294641 40 H 12.358457 11.375343 9.327133 8.419035 7.830359 41 H 9.895343 8.986810 6.909244 5.948583 5.393475 42 H 4.146807 2.666887 1.086033 2.177919 2.916979 43 H 3.904061 3.176397 1.092792 2.119449 3.567899 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412413 1.445835 0.000000 19 C 2.785161 2.390187 1.354045 0.000000 20 C 2.439417 2.727575 2.345787 1.339297 0.000000 21 C 2.639341 3.742495 4.076548 3.661183 2.644242 22 C 3.098964 4.148808 4.668505 4.602325 3.857251 23 C 4.749330 5.610037 6.343154 6.641899 6.123305 24 C 4.811584 5.548430 5.976944 6.152879 5.720032 25 C 6.044273 6.595512 6.832058 7.030425 6.759980 26 C 7.159191 7.710256 8.056219 8.351643 8.087679 27 C 8.345947 8.785129 8.996687 9.293446 9.131984 28 C 8.576109 8.897295 8.882043 9.098345 9.044504 29 C 7.680388 7.960985 7.797197 7.910023 7.886949 30 C 6.373791 6.759865 6.696365 6.786521 6.657256 31 C 9.931592 10.176046 10.075334 10.295141 10.316389 32 H 5.543391 6.167388 6.856856 6.517696 5.702998 33 H 5.509579 6.107946 5.995015 4.913775 3.917661 34 H 1.082046 2.112299 3.396603 3.867131 3.430170 35 H 3.310430 2.180533 1.088826 2.160925 3.326604 36 H 3.477931 4.396248 4.395616 3.717370 2.708280 37 H 5.579940 6.385928 7.205993 7.610227 7.134797 38 H 7.260491 7.901188 8.426721 8.776827 8.433051 39 H 9.230117 9.678881 9.961325 10.309218 10.139883 40 H 8.139474 8.316453 7.966131 8.002411 8.075822 41 H 5.783948 6.130624 5.912655 5.877056 5.767713 42 H 4.309692 5.251586 5.279834 4.283515 2.976628 43 H 4.675594 5.871658 6.293826 5.559919 4.225000 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.889206 2.423794 0.000000 24 C 3.612500 2.217147 1.367517 0.000000 25 C 4.864861 3.588928 2.539666 1.475983 0.000000 26 C 6.094378 4.721487 3.028010 2.508414 1.400610 27 C 7.280130 5.974199 4.409511 3.779671 2.421945 28 C 7.451671 6.309564 5.209366 4.270343 2.794489 29 C 6.492450 5.521910 4.951020 3.765558 2.422123 30 C 5.132648 4.136963 3.768993 2.486387 1.400047 31 C 8.830053 7.727741 6.620703 5.705778 4.229939 32 H 6.294386 7.318665 9.048312 9.453521 10.878885 33 H 5.001383 6.454756 8.791481 8.601546 9.777435 34 H 2.953097 3.062841 4.299038 4.664259 5.989359 35 H 4.927751 5.331579 6.760921 6.310397 6.977384 36 H 1.085129 2.130256 4.480419 3.913891 4.952762 37 H 4.931736 3.482764 1.080095 2.211491 2.943720 38 H 6.289510 4.841172 2.736566 2.738307 2.162819 39 H 8.221020 6.865551 5.070294 4.653190 3.404456 40 H 6.953093 6.157460 5.890461 4.632891 3.404763 41 H 4.483895 3.744202 4.036267 2.679338 2.147717 42 H 2.759110 4.154209 6.485993 6.218743 7.372070 43 H 3.083945 4.121011 6.096870 6.160476 7.451927 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788398 2.425785 1.399084 0.000000 30 C 2.413170 2.788078 2.407808 1.386074 0.000000 31 C 3.720135 2.454028 1.435451 2.454275 3.720591 32 H 11.912342 13.227563 13.598184 12.713123 11.340725 33 H 11.050089 12.174241 12.167056 11.030566 9.782581 34 H 6.959718 8.219472 8.623803 7.872941 6.547676 35 H 8.154364 8.974637 8.768808 7.694384 6.726011 36 H 6.256188 7.326010 7.327024 6.256533 4.968616 37 H 2.921805 4.252292 5.282910 5.304707 4.305336 38 H 1.084245 2.131021 3.384521 3.872484 3.402052 39 H 2.146625 1.083921 2.157518 3.407779 3.871985 40 H 3.872439 3.407942 2.156919 1.084046 2.147468 41 H 3.392708 3.871348 3.392071 2.144440 1.083302 42 H 8.614305 9.736341 9.782277 8.714200 7.446108 43 H 8.520930 9.749005 10.031662 9.148195 7.830246 31 32 33 34 35 31 C 0.000000 32 H 15.005898 0.000000 33 H 13.455772 4.167122 0.000000 34 H 10.010781 5.501762 6.078856 0.000000 35 H 9.871947 7.869071 6.988969 4.191404 0.000000 36 H 8.645261 6.864051 4.862268 3.962530 5.183428 37 H 6.622797 9.745152 9.769940 5.003910 7.564129 38 H 4.583031 11.781219 11.258121 6.901505 8.593542 39 H 2.675867 14.044943 13.147267 9.023173 9.926011 40 H 2.676414 13.175052 11.215536 8.455931 7.786272 41 H 4.595969 10.706128 8.909579 6.113366 5.973468 42 H 11.091114 5.195921 2.573479 4.785734 6.274840 43 H 11.396591 4.810421 3.531476 4.753184 7.328264 36 37 38 39 40 36 H 0.000000 37 H 5.552367 0.000000 38 H 6.594059 2.277310 0.000000 39 H 8.315494 4.705045 2.453561 0.000000 40 H 6.587129 6.322590 4.956496 4.303143 0.000000 41 H 4.190271 4.777931 4.296351 4.955257 2.475172 42 H 2.491933 7.491328 8.827184 10.691425 8.992886 43 H 3.229442 6.972639 8.524083 10.600575 9.605085 41 42 43 41 H 0.000000 42 H 6.652605 0.000000 43 H 7.230618 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257475 0.0643156 0.0619432 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3999355856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3657927656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2788 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2498 1745. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452167 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003883 -0.000006740 0.000027565 2 9 0.000003639 -0.000000497 0.000000429 3 9 -0.000004031 -0.000000197 -0.000000297 4 8 0.000001907 0.000000289 0.000003486 5 1 -0.000000651 0.000000290 -0.000002617 6 7 -0.000000044 0.000002398 0.000001014 7 7 -0.000006012 0.000004384 0.000000636 8 7 0.000002006 -0.000002091 0.000001135 9 7 -0.000004974 0.000011891 -0.000002901 10 7 0.009143251 -0.013149408 -0.029211447 11 6 0.000000016 0.000001379 0.000000172 12 6 0.000004503 0.000000468 -0.000000430 13 6 0.000003463 -0.000000853 0.000004645 14 6 -0.000013682 -0.000000333 -0.000019772 15 6 0.000001172 0.000007535 0.000020820 16 6 -0.000002217 -0.000003197 -0.000002795 17 6 -0.000001761 -0.000004519 -0.000003511 18 6 -0.000001143 0.000003132 -0.000000626 19 6 -0.000001786 -0.000007409 -0.000001623 20 6 0.000001147 0.000009601 -0.000001437 21 6 0.000009352 -0.000005061 0.000002089 22 6 -0.000007566 0.000024326 0.000022014 23 6 -0.000006058 -0.000018132 -0.000009669 24 6 0.000010425 0.000022223 0.000009958 25 6 0.000017772 -0.000033827 -0.000074807 26 6 -0.000044285 -0.000005377 0.000130303 27 6 -0.000043936 -0.000357448 -0.000054172 28 6 -0.000227277 0.000319335 0.000721609 29 6 0.000141943 0.000218656 -0.000256164 30 6 -0.000023950 0.000097210 0.000088043 31 6 -0.008949173 0.012864664 0.028586927 32 1 0.000000992 0.000001380 -0.000000026 33 1 -0.000000529 0.000002254 -0.000000122 34 1 -0.000001371 -0.000000050 0.000003204 35 1 -0.000000959 -0.000002122 0.000002396 36 1 0.000006712 -0.000007093 0.000002846 37 1 -0.000000417 -0.000003893 -0.000000938 38 1 -0.000002325 0.000008795 0.000016347 39 1 0.000005902 0.000001800 -0.000010036 40 1 -0.000001920 -0.000011576 -0.000005275 41 1 -0.000003513 0.000006056 0.000013159 42 1 -0.000005643 0.000004744 -0.000002928 43 1 0.000004907 0.000007015 0.000002797 ------------------------------------------------------------------- Cartesian Forces: Max 0.029211447 RMS 0.004104832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313474 RMS 0.002169238 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 -- RFO/linear search Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77202 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99869 -0.00001 0.00000 -0.00001 -0.00001 2.99868 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53091 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92392 -0.00001 0.00000 -0.00001 -0.00001 1.92391 A16 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A17 1.90536 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00357 -0.00000 0.00000 -0.00000 -0.00000 2.00357 A23 2.00843 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11375 0.00000 0.00000 0.00001 0.00001 2.11375 A25 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A26 2.02323 -0.00000 0.00000 -0.00001 -0.00001 2.02323 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16540 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07649 -0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.09291 0.00000 0.00000 0.00000 0.00000 2.09292 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12874 -0.00001 0.00000 -0.00001 -0.00001 2.12873 A47 1.92575 0.00000 0.00000 0.00000 0.00000 1.92576 A48 1.94703 0.00000 0.00000 0.00000 0.00000 1.94704 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19522 -0.00001 0.00000 -0.00002 -0.00002 2.19520 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13239 -0.00000 0.00000 -0.00000 -0.00000 3.13239 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12365 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D5 -0.84847 -0.00000 0.00000 -0.00000 -0.00000 -0.84848 D6 1.67869 0.00000 0.00000 0.00000 0.00000 1.67869 D7 2.90060 -0.00000 0.00000 -0.00000 -0.00000 2.90060 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11747 -0.00000 0.00000 -0.00000 -0.00000 3.11747 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D19 0.02077 0.00000 0.00000 0.00000 0.00000 0.02077 D20 -0.84259 0.00001 0.00000 0.00001 0.00001 -0.84258 D21 -2.99705 0.00001 0.00000 0.00001 0.00001 -2.99704 D22 1.21322 0.00000 0.00000 0.00001 0.00001 1.21323 D23 2.27006 0.00000 0.00000 0.00001 0.00001 2.27006 D24 0.11560 0.00000 0.00000 0.00001 0.00001 0.11560 D25 -1.95732 0.00000 0.00000 0.00000 0.00000 -1.95731 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13506 D30 1.17850 -0.00000 0.00000 -0.00000 -0.00000 1.17849 D31 -1.30546 -0.00000 0.00000 -0.00000 -0.00000 -1.30546 D32 -2.61144 -0.00000 0.00000 -0.00000 -0.00000 -2.61144 D33 -2.99299 -0.00000 0.00000 -0.00000 -0.00000 -2.99299 D34 0.80625 -0.00000 0.00000 -0.00001 -0.00001 0.80624 D35 -0.49973 -0.00000 0.00000 -0.00000 -0.00000 -0.49974 D36 -0.89589 -0.00000 0.00000 -0.00000 -0.00000 -0.89589 D37 2.90335 -0.00000 0.00000 -0.00000 -0.00000 2.90334 D38 1.59737 -0.00000 0.00000 -0.00000 -0.00000 1.59737 D39 -0.03290 -0.00000 0.00000 -0.00000 -0.00000 -0.03290 D40 -2.58415 -0.00000 0.00000 -0.00000 -0.00000 -2.58415 D41 2.44133 0.00000 0.00000 0.00000 0.00000 2.44134 D42 -0.10992 0.00000 0.00000 0.00000 0.00000 -0.10992 D43 0.08218 -0.00000 0.00000 -0.00000 -0.00000 0.08218 D44 2.67905 -0.00000 0.00000 -0.00000 -0.00000 2.67904 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87290 0.00000 0.00000 0.00000 0.00000 -2.87289 D48 0.28470 0.00000 0.00000 0.00000 0.00000 0.28470 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90592 0.00000 0.00000 0.00000 0.00000 2.90593 D51 2.31277 0.00000 0.00000 0.00000 0.00000 2.31277 D52 -0.81282 0.00000 0.00000 0.00000 0.00000 -0.81282 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06258 -0.00000 0.00000 -0.00000 -0.00000 3.06257 D55 -2.55520 0.00000 0.00000 0.00000 0.00000 -2.55520 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16962 0.00000 0.00000 0.00000 0.00000 1.16962 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23753 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28063 0.00000 0.00000 0.00001 0.00001 2.28064 D62 -0.05611 0.00000 0.00000 0.00000 0.00000 -0.05611 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D66 2.91810 -0.00000 0.00000 -0.00000 -0.00000 2.91810 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45767 0.00000 0.00000 0.00000 0.00000 0.45768 D69 0.48158 0.00000 0.00000 0.00000 0.00000 0.48158 D70 -2.49324 0.00000 0.00000 0.00000 0.00000 -2.49324 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71501 -0.00000 0.00000 -0.00000 -0.00000 2.71501 D73 2.79700 -0.00000 0.00000 -0.00000 -0.00000 2.79699 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05457 0.00001 0.00000 0.00002 0.00002 -0.05456 D76 3.07042 0.00001 0.00000 0.00002 0.00002 3.07044 D77 1.28272 0.00001 0.00000 0.00001 0.00001 1.28273 D78 -1.87547 0.00001 0.00000 0.00001 0.00001 -1.87546 D79 -2.67226 0.00001 0.00000 0.00002 0.00002 -2.67225 D80 0.45273 0.00001 0.00000 0.00002 0.00002 0.45275 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D83 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12271 D84 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D85 -2.95898 0.00001 0.00000 0.00001 0.00001 -2.95897 D86 0.18323 0.00001 0.00000 0.00001 0.00001 0.18323 D87 0.19280 0.00001 0.00000 0.00001 0.00001 0.19281 D88 -2.94818 0.00001 0.00000 0.00001 0.00001 -2.94817 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00875 0.00000 0.00000 0.00000 0.00000 0.00876 D92 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12095 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12521 0.00000 0.00000 0.00000 0.00000 3.12521 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044214 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724407 5.242538 7.313789 2 9 0 -1.080027 8.009603 3.878423 3 9 0 3.941524 9.709786 4.072363 4 8 0 3.115306 5.632714 4.851767 5 1 0 3.284328 5.417923 3.912706 6 7 0 5.204018 7.490396 0.929360 7 7 0 4.350732 6.050391 2.435954 8 7 0 4.957098 7.086254 3.063881 9 7 0 2.066530 7.505364 8.474820 10 7 0 -0.531275 9.405914 15.366535 11 6 0 4.522809 6.341751 1.159121 12 6 0 5.454812 7.932031 2.151250 13 6 0 4.960976 7.155466 4.515152 14 6 0 3.562903 6.916796 5.055777 15 6 0 2.448703 8.029938 4.955125 16 6 0 1.092524 7.556583 4.615276 17 6 0 0.153160 8.430513 4.204801 18 6 0 0.393393 9.849456 4.343833 19 6 0 1.682553 10.263252 4.327315 20 6 0 2.690920 9.393817 4.472177 21 6 0 3.117879 7.538765 6.307529 22 6 0 2.336728 6.872616 7.369836 23 6 0 1.064796 5.466730 8.879946 24 6 0 1.344993 6.721122 9.346961 25 6 0 0.942659 7.282463 10.651338 26 6 0 0.402039 6.472387 11.658034 27 6 0 0.018378 7.014539 12.873875 28 6 0 0.177706 8.386596 13.101722 29 6 0 0.723218 9.205809 12.107083 30 6 0 1.101196 8.652257 10.893976 31 6 0 -0.216083 8.952853 14.359965 32 1 0 4.144033 5.702409 0.375092 33 1 0 5.979291 8.837536 2.416590 34 1 0 0.857137 6.505020 4.713420 35 1 0 -0.447931 10.486757 4.611347 36 1 0 3.762387 8.312356 6.712092 37 1 0 0.506793 4.674645 9.357276 38 1 0 0.286488 5.405574 11.502710 39 1 0 -0.397998 6.380066 13.647787 40 1 0 0.847240 10.267818 12.285665 41 1 0 1.523851 9.280483 10.119232 42 1 0 5.360627 8.121366 4.809742 43 1 0 5.604182 6.365343 4.910357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227163 0.000000 3 F 5.948004 5.305113 0.000000 4 O 2.854538 4.919128 4.232331 0.000000 5 H 3.745861 5.075980 4.344823 0.978028 0.000000 6 N 7.610616 6.961018 4.049450 4.816531 4.108614 7 N 5.598524 5.950829 4.029449 2.745338 1.928219 8 N 5.649008 6.161407 2.988536 2.949832 2.510377 9 N 2.566208 5.593027 5.268464 4.211088 5.162686 10 N 9.341762 11.585660 12.151403 11.751380 12.714287 11 C 6.849763 6.447333 4.490939 4.014901 3.157455 12 C 6.913834 6.759680 3.023430 4.248875 3.759584 13 C 4.686901 6.134223 2.785659 2.416315 2.488603 14 C 3.358842 4.912961 2.985172 1.375074 1.905476 15 C 3.722566 3.689395 2.414472 2.490326 2.933859 16 C 3.610547 2.338409 3.612180 2.801579 3.141890 17 C 4.722056 1.343294 4.000723 4.125598 4.354909 18 C 5.640561 2.402631 3.561242 5.044574 5.308659 19 C 5.841947 3.593367 2.339718 4.875420 5.120039 20 C 5.122696 4.060620 1.350444 3.803956 4.058679 21 C 2.868271 4.872850 3.222994 2.398391 3.203257 22 C 1.742192 5.015667 4.636619 2.912767 3.868569 23 C 1.714117 6.006804 7.027941 4.523093 5.440788 24 C 2.542430 6.119298 6.595110 4.952313 5.915274 25 C 3.988942 7.105798 7.626795 6.409141 7.373539 26 C 4.704641 8.067335 8.975027 7.375102 8.331241 27 C 6.079891 9.116732 10.006100 8.709456 9.670478 28 C 6.765911 9.316290 9.871499 9.180148 10.144069 29 C 6.299648 8.508434 8.669961 8.433784 9.383772 30 C 4.983203 7.374871 7.464599 7.048586 7.997819 31 C 8.196374 10.559302 11.121754 10.607889 11.571250 32 H 7.362851 6.699797 5.456179 4.593882 3.651676 33 H 7.416914 7.256474 2.766749 4.939978 4.603797 34 H 3.017936 2.591060 4.493876 2.424744 2.777441 35 H 6.286817 2.659515 4.490157 6.026292 6.333320 36 H 3.733521 5.618747 2.992169 3.325658 4.054978 37 H 2.445593 6.607403 8.067238 5.293567 6.157150 38 H 4.431846 8.171786 9.332503 7.231103 8.160598 39 H 6.776290 9.927791 11.027567 9.501148 10.452609 40 H 7.123371 8.916031 8.794562 9.049373 9.978343 41 H 4.920949 6.880626 6.526414 6.601904 7.519283 42 H 5.270673 6.508600 2.254032 3.352107 3.524812 43 H 4.699982 6.960397 3.827788 2.595126 2.697153 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171782 6.618340 6.148927 0.000000 10 N 15.652310 14.222990 13.669614 7.606340 0.000000 11 C 1.355072 1.320910 2.090694 7.804278 15.387770 12 C 1.323236 2.200141 1.340133 7.186797 14.582501 13 C 3.609591 2.432416 1.452925 4.917238 12.368583 14 C 4.477677 2.869635 2.437241 3.778280 11.369684 15 C 4.908120 3.725928 3.280151 3.579035 10.916548 16 C 5.522204 4.199282 4.190819 3.980879 11.029339 17 C 6.092905 5.139398 5.117280 4.769692 11.225158 18 C 6.353416 5.808048 5.486435 5.035793 11.070307 19 C 5.624548 5.333350 4.734156 4.995517 11.291609 20 C 4.742385 4.252020 3.527564 4.469594 11.360886 21 C 5.768796 4.327155 3.756160 2.409067 9.943247 22 C 7.076915 5.392165 5.045119 1.301679 8.865113 23 C 9.189134 7.256932 7.183278 2.307299 7.755027 24 C 9.291924 7.566132 7.256563 1.377055 6.853011 25 C 10.616933 8.979170 8.586252 2.459675 5.377231 26 C 11.798295 10.040767 9.746017 3.737702 4.819713 27 C 13.030300 11.342356 10.983263 4.877244 3.497734 28 C 13.199749 11.688909 11.193378 5.074686 2.582836 29 C 12.163951 10.800289 10.207730 4.229578 3.498259 30 C 10.838664 9.426946 8.867397 2.845970 4.820451 31 C 14.556697 13.094355 12.563738 6.476147 1.147951 32 H 2.151204 2.100231 3.131404 8.554079 16.134367 33 H 2.151206 3.228120 2.128581 7.333931 14.505572 34 H 5.846831 4.195085 4.457408 4.075715 11.127971 35 H 7.381039 6.887731 6.570572 5.489776 10.809682 36 H 6.016137 4.873191 4.029901 2.575729 9.722694 37 H 10.050977 8.035747 8.076378 3.350295 7.718399 38 H 11.845856 9.956904 9.790461 4.092162 5.621441 39 H 13.941800 12.180489 11.882543 5.839502 3.482472 40 H 12.476427 11.272885 10.585583 4.862135 3.483524 41 H 10.059910 8.800995 8.147381 2.479847 5.636795 42 H 3.934465 3.308125 2.069377 4.966219 12.157732 43 H 4.156225 2.791594 2.085162 5.149760 12.498822 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480957 2.536722 0.000000 14 C 4.054137 3.611967 1.517844 0.000000 15 C 4.643440 4.111934 2.696256 1.578181 0.000000 16 C 5.018732 5.024136 3.890481 2.589621 1.476070 17 C 5.721269 5.707283 4.983690 3.826467 2.448053 18 C 6.284780 5.839684 5.305634 4.376431 2.812228 19 C 5.786422 4.939615 4.521248 3.907063 2.443118 20 C 4.862845 3.893921 3.188293 2.690088 1.466995 21 C 5.469257 4.784409 2.599334 1.466892 1.586835 22 C 6.605584 6.170774 3.887918 2.619222 2.680067 23 C 8.504978 8.403886 6.089621 4.792442 4.887684 24 C 8.791084 8.374675 6.050650 4.834425 4.713746 25 C 10.188454 9.645360 7.335924 6.189482 5.939169 26 C 11.279405 10.864623 8.501251 7.333372 7.179400 27 C 12.568929 12.057002 9.711714 8.584629 8.345305 28 C 12.871947 12.164182 9.905783 8.851954 8.464731 29 C 11.937235 11.096356 8.933081 7.938785 7.450535 30 C 10.574179 9.793261 7.604452 6.569352 6.121520 31 C 14.266648 13.500143 11.267338 10.246667 9.818548 32 H 1.080246 3.137530 4.463055 4.870448 5.410013 33 H 3.151430 1.079548 2.875811 4.061218 4.422831 34 H 5.108507 5.453411 4.159794 2.758248 2.217403 35 H 7.335339 6.886297 6.353191 5.387850 3.813742 36 H 5.941129 4.879573 2.757092 2.175031 2.211891 37 H 9.279944 9.328466 7.031386 5.733231 5.865828 38 H 11.216625 10.979271 8.587138 7.387939 7.377895 39 H 13.423211 12.993628 10.617198 9.476257 9.294523 40 H 12.358146 11.375060 9.326867 8.418756 7.830045 41 H 9.895124 8.986631 6.909070 5.948389 5.393257 42 H 4.146806 2.666890 1.086033 2.177920 2.916985 43 H 3.904061 3.176396 1.092792 2.119450 3.567902 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412413 1.445836 0.000000 19 C 2.785160 2.390185 1.354043 0.000000 20 C 2.439421 2.727577 2.345786 1.339294 0.000000 21 C 2.639337 3.742492 4.076545 3.661180 2.644244 22 C 3.098944 4.148790 4.668492 4.602314 3.857244 23 C 4.749281 5.609998 6.343138 6.641890 6.123293 24 C 4.811505 5.548360 5.976898 6.152843 5.719995 25 C 6.044141 6.595390 6.831967 7.030350 6.759901 26 C 7.159098 7.710181 8.056190 8.351636 8.087662 27 C 8.345781 8.784987 8.996611 9.293401 9.131920 28 C 8.575872 8.897063 8.881841 9.098166 9.044323 29 C 7.680072 7.960661 7.796866 7.909697 7.886634 30 C 6.373590 6.759661 6.696166 6.786333 6.657074 31 C 9.930811 10.175291 10.074635 10.294467 10.315691 32 H 5.543359 6.167357 6.856837 6.517687 5.702993 33 H 5.509588 6.107960 5.995040 4.913807 3.917687 34 H 1.082046 2.112298 3.396602 3.867130 3.430175 35 H 3.310429 2.180534 1.088826 2.160923 3.326601 36 H 3.477931 4.396248 4.395618 3.717375 2.708287 37 H 5.579894 6.385891 7.205980 7.610220 7.134787 38 H 7.260392 7.901109 8.426687 8.776807 8.433017 39 H 9.229957 9.678745 9.961251 10.309172 10.139819 40 H 8.139154 8.316117 7.965783 8.002069 8.075496 41 H 5.783720 6.130395 5.912436 5.876847 5.767507 42 H 4.309698 5.251595 5.279847 4.283532 2.976645 43 H 4.675594 5.871659 6.293831 5.559929 4.225014 21 22 23 24 25 21 C 0.000000 22 C 1.477311 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612453 2.217096 1.367521 0.000000 25 C 4.864767 3.588824 2.539613 1.475932 0.000000 26 C 6.094330 4.721424 3.027931 2.508404 1.400689 27 C 7.280015 5.974055 4.409328 3.779567 2.421931 28 C 7.451476 6.309361 5.209217 4.270198 2.794395 29 C 6.492170 5.521659 4.950940 3.765442 2.422109 30 C 5.132482 4.136814 3.768982 2.486358 1.400123 31 C 8.829308 7.726975 6.619994 5.705068 4.229280 32 H 6.294362 7.318618 9.048192 9.453403 10.878722 33 H 5.001389 6.454752 8.791449 8.601510 9.777372 34 H 2.953095 3.062819 4.298966 4.664162 5.989207 35 H 4.927747 5.331566 6.760914 6.310359 6.977301 36 H 1.085129 2.130254 4.480421 3.913867 4.952697 37 H 4.931725 3.482766 1.080097 2.211505 2.943687 38 H 6.289451 4.841111 2.736494 2.738313 2.162893 39 H 8.220911 6.865421 5.070134 4.653111 3.404466 40 H 6.952816 6.157219 5.890391 4.632796 3.404773 41 H 4.483703 3.744032 4.036246 2.679314 2.147791 42 H 2.759113 4.154205 6.485971 6.218710 7.372004 43 H 3.083944 4.120997 6.096816 6.160416 7.451830 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788620 2.426197 1.399285 0.000000 30 C 2.413388 2.788300 2.407811 1.385971 0.000000 31 C 3.719573 2.453671 1.434885 2.453926 3.720036 32 H 11.912185 13.227331 13.597931 12.712805 11.340519 33 H 11.050066 12.174178 12.166914 11.030304 9.782444 34 H 6.959586 8.219255 8.623547 7.872640 6.547478 35 H 8.154349 8.974581 8.768612 7.694055 6.725817 36 H 6.256178 7.325947 7.326856 6.256256 4.968463 37 H 2.921701 4.252073 5.282779 5.304689 4.305365 38 H 1.084236 2.130902 3.384548 3.872698 3.402244 39 H 2.146556 1.083912 2.157727 3.408184 3.872198 40 H 3.872651 3.408347 2.157133 1.084037 2.147400 41 H 3.392901 3.871564 3.392106 2.144327 1.083297 42 H 8.614280 9.736268 9.782124 8.713941 7.445972 43 H 8.520850 9.748860 10.031479 9.147947 7.830106 31 32 33 34 35 31 C 0.000000 32 H 15.005089 0.000000 33 H 13.455117 4.167122 0.000000 34 H 10.009972 5.501723 6.078858 0.000000 35 H 9.871280 7.869052 6.988997 4.191402 0.000000 36 H 8.644560 6.864040 4.862286 3.962529 5.183429 37 H 6.622124 9.745021 9.769904 5.003840 7.564125 38 H 4.582540 11.781030 11.258063 6.901369 8.593526 39 H 2.675729 14.044704 13.147197 9.022965 9.925959 40 H 2.676287 13.174731 11.215271 8.455628 7.785920 41 H 4.595490 10.705897 8.909425 6.113143 5.973259 42 H 11.090439 5.195919 2.573485 4.785736 6.274853 43 H 11.395867 4.810420 3.531476 4.753180 7.328269 36 37 38 39 40 36 H 0.000000 37 H 5.552372 0.000000 38 H 6.594034 2.277209 0.000000 39 H 8.315432 4.704848 2.453469 0.000000 40 H 6.586853 6.322575 4.956700 4.303558 0.000000 41 H 4.190098 4.777942 4.296510 4.955464 2.475088 42 H 2.491944 7.491305 8.827131 10.691348 8.992627 43 H 3.229445 6.972583 8.523975 10.600428 9.604841 41 42 43 41 H 0.000000 42 H 6.652450 0.000000 43 H 7.230458 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258299 0.0643727 0.0619958 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2717387671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2375857018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464437 A.U. after 11 cycles NFock= 11 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 0.000023285 -0.000000996 -0.000017133 2 9 -0.000003458 -0.000002769 -0.000001706 3 9 0.000000858 0.000001742 -0.000001122 4 8 0.000006299 -0.000001013 -0.000005341 5 1 -0.000000833 0.000002867 0.000001082 6 7 -0.000000613 0.000002009 -0.000001055 7 7 -0.000004163 0.000005754 -0.000001421 8 7 0.000004048 -0.000002091 -0.000000965 9 7 -0.000004459 -0.000007041 -0.000001769 10 7 -0.008292991 0.011921549 0.026487848 11 6 0.000000588 0.000002140 -0.000000399 12 6 0.000003751 -0.000001123 0.000000756 13 6 -0.000000300 -0.000000341 0.000005022 14 6 -0.000012055 -0.000000146 -0.000011126 15 6 -0.000002925 0.000017041 0.000010009 16 6 0.000003884 -0.000001448 -0.000003466 17 6 0.000002753 0.000001458 -0.000000671 18 6 -0.000003086 -0.000002672 -0.000000997 19 6 -0.000001993 0.000003916 -0.000001112 20 6 -0.000002331 -0.000007120 0.000000210 21 6 0.000010888 -0.000012333 0.000000714 22 6 -0.000003119 -0.000014857 -0.000022827 23 6 -0.000002074 0.000018736 0.000003801 24 6 -0.000003953 -0.000023298 -0.000006932 25 6 -0.000019441 0.000030233 0.000066259 26 6 0.000055400 -0.000000260 -0.000112631 27 6 0.000038372 0.000321795 0.000048266 28 6 0.000205734 -0.000292431 -0.000654183 29 6 -0.000129214 -0.000200373 0.000232838 30 6 0.000005793 -0.000086867 -0.000085488 31 6 0.008114302 -0.011670240 -0.025921007 32 1 0.000001002 0.000001378 -0.000000188 33 1 -0.000000589 0.000002256 0.000000063 34 1 -0.000000168 0.000000148 0.000005497 35 1 -0.000001760 -0.000001370 0.000001508 36 1 0.000007749 -0.000005357 0.000000075 37 1 0.000000958 0.000002792 -0.000000303 38 1 0.000006642 -0.000010744 -0.000014473 39 1 -0.000003160 -0.000005058 0.000009368 40 1 -0.000001476 0.000008689 0.000004923 41 1 0.000002930 -0.000006780 -0.000011250 42 1 -0.000006055 0.000005462 -0.000003122 43 1 0.000004983 0.000006764 0.000002447 ------------------------------------------------------------------- Cartesian Forces: Max 0.026487848 RMS 0.003722187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208061 RMS 0.001967027 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 -- RFO/linear search Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77202 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99868 0.00000 0.00000 0.00001 0.00001 2.99869 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09513 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21304 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92391 0.00001 0.00000 0.00001 0.00001 1.92392 A16 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89051 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00357 0.00000 0.00000 0.00000 0.00000 2.00357 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11379 A26 2.02323 0.00000 0.00000 0.00000 0.00000 2.02323 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A30 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10183 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 -0.00000 0.00000 -0.00000 -0.00000 2.11428 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12873 0.00000 0.00000 0.00000 0.00000 2.12874 A47 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A48 1.94704 -0.00000 0.00000 -0.00000 -0.00000 1.94704 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19520 0.00001 0.00000 0.00002 0.00002 2.19522 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10274 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13239 -0.00000 0.00000 -0.00000 -0.00000 3.13239 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D5 -0.84848 -0.00000 0.00000 -0.00000 -0.00000 -0.84848 D6 1.67869 -0.00000 0.00000 -0.00000 -0.00000 1.67868 D7 2.90060 0.00000 0.00000 0.00000 0.00000 2.90060 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11747 -0.00000 0.00000 -0.00000 -0.00000 3.11747 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D19 0.02077 0.00000 0.00000 0.00000 0.00000 0.02078 D20 -0.84258 0.00000 0.00000 0.00001 0.00001 -0.84258 D21 -2.99704 0.00000 0.00000 0.00001 0.00001 -2.99703 D22 1.21323 0.00001 0.00000 0.00001 0.00001 1.21324 D23 2.27006 0.00000 0.00000 0.00000 0.00000 2.27007 D24 0.11560 0.00000 0.00000 0.00001 0.00001 0.11561 D25 -1.95731 0.00000 0.00000 0.00001 0.00001 -1.95731 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17849 -0.00000 0.00000 -0.00000 -0.00000 1.17849 D31 -1.30546 -0.00000 0.00000 -0.00000 -0.00000 -1.30546 D32 -2.61144 -0.00000 0.00000 -0.00000 -0.00000 -2.61144 D33 -2.99299 -0.00000 0.00000 -0.00000 -0.00000 -2.99299 D34 0.80624 -0.00000 0.00000 -0.00000 -0.00000 0.80624 D35 -0.49974 -0.00000 0.00000 -0.00000 -0.00000 -0.49974 D36 -0.89589 -0.00000 0.00000 -0.00000 -0.00000 -0.89589 D37 2.90334 -0.00000 0.00000 -0.00001 -0.00001 2.90334 D38 1.59737 -0.00000 0.00000 -0.00000 -0.00000 1.59736 D39 -0.03290 0.00000 0.00000 0.00000 0.00000 -0.03289 D40 -2.58415 0.00000 0.00000 0.00001 0.00001 -2.58415 D41 2.44134 0.00000 0.00000 0.00000 0.00000 2.44134 D42 -0.10992 0.00000 0.00000 0.00001 0.00001 -0.10991 D43 0.08218 -0.00000 0.00000 -0.00000 -0.00000 0.08218 D44 2.67904 -0.00000 0.00000 -0.00000 -0.00000 2.67904 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87289 0.00000 0.00000 0.00000 0.00000 -2.87289 D48 0.28470 0.00000 0.00000 0.00001 0.00001 0.28470 D49 -0.25167 -0.00000 0.00000 -0.00000 -0.00000 -0.25167 D50 2.90593 0.00000 0.00000 0.00000 0.00000 2.90593 D51 2.31277 0.00000 0.00000 0.00000 0.00000 2.31278 D52 -0.81282 0.00000 0.00000 0.00000 0.00000 -0.81281 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06257 -0.00000 0.00000 -0.00000 -0.00000 3.06257 D55 -2.55520 0.00000 0.00000 0.00000 0.00000 -2.55520 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16962 -0.00000 0.00000 -0.00000 -0.00000 1.16962 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.23753 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28064 -0.00000 0.00000 -0.00000 -0.00000 2.28064 D62 -0.05611 0.00000 0.00000 0.00000 0.00000 -0.05611 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D66 2.91810 -0.00000 0.00000 -0.00000 -0.00000 2.91809 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45768 0.00000 0.00000 0.00000 0.00000 0.45768 D69 0.48158 0.00000 0.00000 0.00000 0.00000 0.48158 D70 -2.49324 0.00000 0.00000 0.00000 0.00000 -2.49324 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71501 -0.00000 0.00000 -0.00000 -0.00000 2.71501 D73 2.79699 -0.00000 0.00000 -0.00000 -0.00000 2.79699 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05456 0.00001 0.00000 0.00001 0.00001 -0.05454 D76 3.07044 0.00001 0.00000 0.00001 0.00001 3.07045 D77 1.28273 0.00001 0.00000 0.00002 0.00002 1.28275 D78 -1.87546 0.00001 0.00000 0.00002 0.00002 -1.87544 D79 -2.67225 0.00001 0.00000 0.00002 0.00002 -2.67223 D80 0.45275 0.00001 0.00000 0.00001 0.00001 0.45276 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D83 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12271 D84 0.00910 0.00000 0.00000 0.00000 0.00000 0.00911 D85 -2.95897 0.00001 0.00000 0.00002 0.00002 -2.95895 D86 0.18323 0.00001 0.00000 0.00002 0.00002 0.18325 D87 0.19281 0.00001 0.00000 0.00002 0.00002 0.19283 D88 -2.94817 0.00001 0.00000 0.00002 0.00002 -2.94815 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D92 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12521 -0.00000 0.00000 -0.00000 -0.00000 3.12520 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044159 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724595 5.242207 7.313057 2 9 0 -1.079839 8.009519 3.877822 3 9 0 3.941721 9.709675 4.071904 4 8 0 3.115507 5.632556 4.850997 5 1 0 3.284533 5.417844 3.911921 6 7 0 5.204262 7.490571 0.928748 7 7 0 4.350956 6.050439 2.435209 8 7 0 4.957310 7.086250 3.063233 9 7 0 2.066699 7.504963 8.474217 10 7 0 -0.538578 9.415848 15.389903 11 6 0 4.523053 6.341906 1.158402 12 6 0 5.455036 7.932104 2.150679 13 6 0 4.961167 7.155347 4.514511 14 6 0 3.563092 6.916624 5.055111 15 6 0 2.448890 8.029770 4.954540 16 6 0 1.092713 7.556443 4.614652 17 6 0 0.153351 8.430405 4.204236 18 6 0 0.393585 9.849337 4.343372 19 6 0 1.682747 10.263133 4.326888 20 6 0 2.691113 9.393680 4.471692 21 6 0 3.118063 7.538495 6.306912 22 6 0 2.336908 6.872271 7.369179 23 6 0 1.064979 5.466333 8.879249 24 6 0 1.345158 6.720694 9.346348 25 6 0 0.942809 7.281984 10.650799 26 6 0 0.402238 6.471949 11.657444 27 6 0 0.018571 7.014151 12.873380 28 6 0 0.177820 8.385998 13.101332 29 6 0 0.723234 9.205110 12.106839 30 6 0 1.101275 8.651684 10.893577 31 6 0 -0.216126 8.952402 14.360106 32 1 0 4.144290 5.702628 0.374314 33 1 0 5.979508 8.837589 2.416102 34 1 0 0.857325 6.504874 4.712721 35 1 0 -0.447739 10.486620 4.610930 36 1 0 3.762572 8.312056 6.711531 37 1 0 0.506979 4.674223 9.356537 38 1 0 0.286695 5.405129 11.502099 39 1 0 -0.397789 6.379633 13.647276 40 1 0 0.847226 10.267119 12.285500 41 1 0 1.523908 9.280005 10.118892 42 1 0 5.360806 8.121229 4.809180 43 1 0 5.604376 6.365199 4.909661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227208 0.000000 3 F 5.948024 5.305116 0.000000 4 O 2.854601 4.919141 4.232318 0.000000 5 H 3.745929 5.075991 4.344802 0.978026 0.000000 6 N 7.610692 6.961053 4.049427 4.816550 4.108634 7 N 5.598608 5.950854 4.029423 2.745359 1.928241 8 N 5.649066 6.161424 2.988511 2.949842 2.510385 9 N 2.566202 5.593042 5.268474 4.211132 5.162726 10 N 9.368920 11.610285 12.176063 11.778547 12.741439 11 C 6.849852 6.447369 4.490914 4.014924 3.157481 12 C 6.913891 6.759704 3.023407 4.248887 3.759596 13 C 4.686935 6.134226 2.785635 2.416315 2.488601 14 C 3.358879 4.912965 2.985161 1.375073 1.905472 15 C 3.722595 3.689398 2.414472 2.490328 2.933856 16 C 3.610589 2.338413 3.612177 2.801588 3.141897 17 C 4.722096 1.343297 4.000724 4.125607 4.354914 18 C 5.640592 2.402633 3.561245 5.044580 5.308660 19 C 5.841974 3.593371 2.339721 4.875421 5.120034 20 C 5.122719 4.060623 1.350446 3.803951 4.058666 21 C 2.868278 4.872855 3.222995 2.398395 3.203257 22 C 1.742179 5.015682 4.636627 2.912791 3.868590 23 C 1.714142 6.006855 7.027956 4.523175 5.440875 24 C 2.542472 6.119350 6.595142 4.952409 5.915369 25 C 3.989035 7.105886 7.626861 6.409284 7.373681 26 C 4.704741 8.067415 8.975033 7.375237 8.331380 27 C 6.080090 9.116870 10.006144 8.709675 9.670701 28 C 6.766096 9.316468 9.871658 9.180385 10.144303 29 C 6.299815 8.508656 8.670261 8.434059 9.384047 30 C 4.983290 7.374987 7.464764 7.048761 7.997991 31 C 8.197124 10.559985 11.122421 10.608690 11.572047 32 H 7.362953 6.699839 5.456155 4.593909 3.651705 33 H 7.416955 7.256494 2.766729 4.939985 4.603805 34 H 3.017985 2.591065 4.493873 2.424756 2.777455 35 H 6.286843 2.659516 4.490161 6.026300 6.333321 36 H 3.733518 5.618752 2.992167 3.325658 4.054973 37 H 2.445609 6.607458 8.067253 5.293648 6.157241 38 H 4.431949 8.171895 9.332531 7.231255 8.160760 39 H 6.776473 9.927938 11.027614 9.501363 10.452831 40 H 7.123531 8.916242 8.794873 9.049646 9.978615 41 H 4.921057 6.880740 6.526599 6.602105 7.519480 42 H 5.270692 6.508594 2.254005 3.352105 3.524808 43 H 4.700013 6.960402 3.827764 2.595126 2.697153 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186433 1.354616 0.000000 9 N 8.171818 6.618390 6.148960 0.000000 10 N 15.678389 14.249828 13.695934 7.633194 0.000000 11 C 1.355071 1.320910 2.090695 7.804327 15.414435 12 C 1.323236 2.200139 1.340132 7.186822 14.608284 13 C 3.609594 2.432422 1.452927 4.917260 12.394805 14 C 4.477692 2.869651 2.437252 3.778309 11.396391 15 C 4.908137 3.725941 3.280159 3.579053 10.942713 16 C 5.522233 4.199306 4.190834 3.980897 11.055520 17 C 6.092931 5.139415 5.117291 4.769705 11.250289 18 C 6.353428 5.808055 5.486437 5.035800 11.094264 19 C 5.624547 5.333346 4.734150 4.995523 11.315585 20 C 4.742383 4.252012 3.527555 4.469603 11.385900 21 C 5.768810 4.327173 3.756170 2.409087 9.969764 22 C 7.076946 5.392204 5.045143 1.301699 8.892143 23 C 9.189215 7.257030 7.183343 2.307273 7.781945 24 C 9.292006 7.566234 7.256638 1.377066 6.880180 25 C 10.617050 8.979314 8.586366 2.459747 5.404349 26 C 11.798387 10.040899 9.746102 3.737711 4.845918 27 C 13.030449 11.342562 10.983411 4.877331 3.522988 28 C 13.199951 11.689144 11.193583 5.074867 2.609860 29 C 12.164250 10.800591 10.208026 4.229816 3.523504 30 C 10.838842 9.427136 8.867575 2.846105 4.846649 31 C 14.557435 13.095144 12.564486 6.476886 1.174410 32 H 2.151203 2.100231 3.131405 8.554135 16.161224 33 H 2.151206 3.228119 2.128580 7.333943 14.530634 34 H 5.846872 4.195120 4.457430 4.075735 11.154573 35 H 7.381049 6.887738 6.570573 5.489778 10.832408 36 H 6.016136 4.873196 4.029899 2.575742 9.748455 37 H 10.051065 8.035852 8.076447 3.350269 7.744527 38 H 11.845982 9.957065 9.790571 4.092162 5.646411 39 H 13.941956 12.180698 11.882692 5.839573 3.503593 40 H 12.476730 11.273187 10.585883 4.862354 3.504630 41 H 10.060111 8.801209 8.147585 2.479990 5.661789 42 H 3.934461 3.308127 2.069377 4.966228 12.183204 43 H 4.156227 2.791603 2.085163 5.149785 12.525087 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480962 2.536722 0.000000 14 C 4.054154 3.611977 1.517844 0.000000 15 C 4.643457 4.111945 2.696252 1.578180 0.000000 16 C 5.018764 5.024156 3.890481 2.589622 1.476068 17 C 5.721296 5.707300 4.983688 3.826468 2.448053 18 C 6.284792 5.839689 5.305627 4.376431 2.812229 19 C 5.786420 4.939610 4.521236 3.907061 2.443119 20 C 4.862841 3.893916 3.188278 2.690080 1.466992 21 C 5.469275 4.784417 2.599334 1.466895 1.586838 22 C 6.605624 6.170795 3.887930 2.619238 2.680079 23 C 8.505080 8.403945 6.089663 4.792489 4.887715 24 C 8.791185 8.374739 6.050710 4.834494 4.713796 25 C 10.188595 9.645459 7.336025 6.189595 5.939261 26 C 11.279534 10.864686 8.501315 7.333453 7.179450 27 C 12.569127 12.057118 9.711842 8.584781 8.345415 28 C 12.872176 12.164367 9.905978 8.852163 8.464920 29 C 11.937539 11.096649 8.933368 7.939070 7.450819 30 C 10.574368 9.793431 7.604622 6.569525 6.121683 31 C 14.267427 13.500859 11.268075 10.247429 9.819278 32 H 1.080246 3.137529 4.463061 4.870466 5.410032 33 H 3.151429 1.079548 2.875808 4.061224 4.422839 34 H 5.108552 5.453438 4.159798 2.758250 2.217400 35 H 7.335351 6.886301 6.353183 5.387850 3.813743 36 H 5.941133 4.879567 2.757083 2.175029 2.211891 37 H 9.280055 9.328528 7.031428 5.733276 5.865857 38 H 11.216788 10.979363 8.587220 7.388034 7.377964 39 H 13.423415 12.993748 10.617323 9.476405 9.294633 40 H 12.358450 11.375359 9.327159 8.419041 7.830327 41 H 9.895336 8.986825 6.909270 5.948590 5.393441 42 H 4.146805 2.666885 1.086033 2.177918 2.916976 43 H 3.904067 3.176393 1.092792 2.119449 3.567899 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412413 1.445835 0.000000 19 C 2.785160 2.390186 1.354045 0.000000 20 C 2.439417 2.727575 2.345788 1.339297 0.000000 21 C 2.639338 3.742495 4.076550 3.661185 2.644245 22 C 3.098956 4.148804 4.668505 4.602326 3.857252 23 C 4.749328 5.610039 6.343160 6.641906 6.123310 24 C 4.811564 5.548408 5.976928 6.152870 5.720027 25 C 6.044242 6.595475 6.832026 7.030405 6.759969 26 C 7.159176 7.710240 8.056207 8.351636 8.087675 27 C 8.345924 8.785101 8.996663 9.293432 9.131976 28 C 8.576067 8.897240 8.881992 9.098313 9.044487 29 C 7.680331 7.960909 7.797123 7.909976 7.886924 30 C 6.373737 6.759793 6.696296 6.786477 6.657233 31 C 9.931547 10.175986 10.075277 10.295105 10.316370 32 H 5.543394 6.167388 6.856851 6.517687 5.702991 33 H 5.509602 6.107973 5.995043 4.913800 3.917682 34 H 1.082046 2.112299 3.396602 3.867130 3.430171 35 H 3.310429 2.180534 1.088826 2.160925 3.326604 36 H 3.477930 4.396250 4.395621 3.717377 2.708286 37 H 5.579941 6.385935 7.206003 7.610237 7.134803 38 H 7.260492 7.901195 8.426731 8.776834 8.433053 39 H 9.230102 9.678865 9.961313 10.309211 10.139879 40 H 8.139406 8.316358 7.966036 8.002350 8.075791 41 H 5.783878 6.130530 5.912563 5.876995 5.767682 42 H 4.309691 5.251584 5.279831 4.283512 2.976624 43 H 4.675595 5.871659 6.293826 5.559917 4.224999 21 22 23 24 25 21 C 0.000000 22 C 1.477318 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612500 2.217146 1.367517 0.000000 25 C 4.864862 3.588928 2.539665 1.475983 0.000000 26 C 6.094376 4.721485 3.028011 2.508413 1.400610 27 C 7.280129 5.974198 4.409511 3.779670 2.421945 28 C 7.451673 6.309564 5.209364 4.270342 2.794489 29 C 6.492455 5.521911 4.951018 3.765558 2.422123 30 C 5.132652 4.136965 3.768991 2.486387 1.400047 31 C 8.830055 7.727741 6.620702 5.705778 4.229939 32 H 6.294384 7.318664 9.048310 9.453517 10.878878 33 H 5.001391 6.454764 8.791486 8.601554 9.777447 34 H 2.953092 3.062828 4.299028 4.664231 5.989321 35 H 4.927752 5.331577 6.760928 6.310377 6.977344 36 H 1.085129 2.130258 4.480419 3.913896 4.952771 37 H 4.931736 3.482764 1.080095 2.211491 2.943718 38 H 6.289504 4.841168 2.736569 2.738306 2.162818 39 H 8.221017 6.865549 5.070295 4.653190 3.404456 40 H 6.953100 6.157463 5.890458 4.632891 3.404763 41 H 4.483902 3.744205 4.036264 2.679338 2.147717 42 H 2.759108 4.154208 6.485990 6.218747 7.372078 43 H 3.083940 4.121007 6.096862 6.160479 7.451937 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788398 2.425785 1.399084 0.000000 30 C 2.413170 2.788078 2.407808 1.386074 0.000000 31 C 3.720135 2.454028 1.435451 2.454275 3.720591 32 H 11.912339 13.227558 13.598174 12.713110 11.340713 33 H 11.050094 12.174249 12.167072 11.030588 9.782602 34 H 6.959695 8.219441 8.623754 7.872880 6.547616 35 H 8.154349 8.974606 8.768743 7.694291 6.725926 36 H 6.256188 7.326013 7.327036 6.256554 4.968637 37 H 2.921808 4.252292 5.282907 5.304702 4.305331 38 H 1.084245 2.131022 3.384521 3.872484 3.402052 39 H 2.146625 1.083921 2.157518 3.407779 3.871985 40 H 3.872439 3.407942 2.156919 1.084046 2.147468 41 H 3.392708 3.871348 3.392071 2.144440 1.083302 42 H 8.614304 9.736345 9.782292 8.714224 7.446132 43 H 8.520928 9.749009 10.031680 9.148225 7.830274 31 32 33 34 35 31 C 0.000000 32 H 15.005887 0.000000 33 H 13.455790 4.167122 0.000000 34 H 10.010730 5.501774 6.078879 0.000000 35 H 9.871874 7.869068 6.988997 4.191402 0.000000 36 H 8.645274 6.864048 4.862273 3.962525 5.183432 37 H 6.622794 9.745151 9.769944 5.003903 7.564141 38 H 4.583031 11.781220 11.258119 6.901501 8.593554 39 H 2.675867 14.044941 13.147271 9.023152 9.925996 40 H 2.676414 13.175035 11.215564 8.455859 7.786150 41 H 4.595970 10.706112 8.909606 6.113294 5.973354 42 H 11.091132 5.195919 2.573477 4.785733 6.274836 43 H 11.396612 4.810428 3.531468 4.753187 7.328263 36 37 38 39 40 36 H 0.000000 37 H 5.552366 0.000000 38 H 6.594049 2.277320 0.000000 39 H 8.315493 4.705048 2.453561 0.000000 40 H 6.587156 6.322584 4.956496 4.303143 0.000000 41 H 4.190304 4.777924 4.296350 4.955257 2.475173 42 H 2.491929 7.491324 8.827172 10.691423 8.992920 43 H 3.229432 6.972629 8.524066 10.600572 9.605126 41 42 43 41 H 0.000000 42 H 6.652638 0.000000 43 H 7.230657 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257483 0.0643158 0.0619432 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4004284593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3662856289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2142 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1879 5. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452167 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003943 -0.000006716 0.000027537 2 9 0.000003632 -0.000000498 0.000000455 3 9 -0.000004023 -0.000000184 -0.000000269 4 8 0.000001815 0.000000333 0.000003440 5 1 -0.000000605 0.000000270 -0.000002605 6 7 -0.000000035 0.000002392 0.000001015 7 7 -0.000005912 0.000004322 0.000000641 8 7 0.000001793 -0.000001932 0.000001131 9 7 -0.000004928 0.000011872 -0.000002879 10 7 0.009143583 -0.013149502 -0.029211307 11 6 0.000000033 0.000001369 0.000000171 12 6 0.000004498 0.000000471 -0.000000431 13 6 0.000003478 -0.000000841 0.000004510 14 6 -0.000013474 -0.000000381 -0.000019390 15 6 0.000001158 0.000007387 0.000020502 16 6 -0.000002240 -0.000003148 -0.000002710 17 6 -0.000001801 -0.000004504 -0.000003446 18 6 -0.000001114 0.000003099 -0.000000574 19 6 -0.000001777 -0.000007377 -0.000001616 20 6 0.000001144 0.000009576 -0.000001430 21 6 0.000009298 -0.000004957 0.000002055 22 6 -0.000007528 0.000024293 0.000022021 23 6 -0.000006045 -0.000018136 -0.000009663 24 6 0.000010402 0.000022231 0.000009947 25 6 0.000017796 -0.000033832 -0.000074797 26 6 -0.000044370 -0.000005361 0.000130268 27 6 -0.000043882 -0.000357458 -0.000054150 28 6 -0.000227284 0.000319337 0.000721605 29 6 0.000141905 0.000218662 -0.000256179 30 6 -0.000023874 0.000097196 0.000088073 31 6 -0.008949505 0.012864756 0.028586788 32 1 0.000000991 0.000001380 -0.000000026 33 1 -0.000000524 0.000002251 -0.000000121 34 1 -0.000001342 -0.000000065 0.000003108 35 1 -0.000000970 -0.000002109 0.000002333 36 1 0.000006626 -0.000007024 0.000002848 37 1 -0.000000402 -0.000003900 -0.000000932 38 1 -0.000002313 0.000008792 0.000016353 39 1 0.000005892 0.000001801 -0.000010040 40 1 -0.000001913 -0.000011577 -0.000005272 41 1 -0.000003533 0.000006060 0.000013152 42 1 -0.000005571 0.000004695 -0.000002869 43 1 0.000004862 0.000006957 0.000002755 ------------------------------------------------------------------- Cartesian Forces: Max 0.029211307 RMS 0.004104833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313479 RMS 0.002169238 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 -- RFO/linear search Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329776 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99869 -0.00001 0.00000 -0.00001 -0.00001 2.99868 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21304 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92392 -0.00001 0.00000 -0.00001 -0.00001 1.92392 A16 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00357 -0.00000 0.00000 -0.00000 -0.00000 2.00357 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11375 0.00000 0.00000 0.00001 0.00001 2.11375 A25 2.11379 0.00000 0.00000 0.00000 0.00000 2.11380 A26 2.02323 -0.00000 0.00000 -0.00001 -0.00001 2.02322 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16540 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07649 -0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12874 -0.00001 0.00000 -0.00001 -0.00001 2.12873 A47 1.92575 0.00000 0.00000 0.00000 0.00000 1.92576 A48 1.94704 0.00000 0.00000 0.00000 0.00000 1.94704 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19522 -0.00001 0.00000 -0.00002 -0.00002 2.19520 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10274 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13239 -0.00000 0.00000 -0.00000 -0.00000 3.13239 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D5 -0.84848 -0.00000 0.00000 -0.00000 -0.00000 -0.84848 D6 1.67868 0.00000 0.00000 0.00000 0.00000 1.67869 D7 2.90060 -0.00000 0.00000 -0.00000 -0.00000 2.90059 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11747 -0.00000 0.00000 -0.00000 -0.00000 3.11747 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D19 0.02078 0.00000 0.00000 0.00000 0.00000 0.02078 D20 -0.84258 0.00001 0.00000 0.00001 0.00001 -0.84257 D21 -2.99703 0.00001 0.00000 0.00001 0.00001 -2.99703 D22 1.21324 0.00000 0.00000 0.00001 0.00001 1.21324 D23 2.27007 0.00000 0.00000 0.00001 0.00001 2.27007 D24 0.11561 0.00000 0.00000 0.00001 0.00001 0.11561 D25 -1.95731 0.00000 0.00000 0.00000 0.00000 -1.95730 D26 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13506 D30 1.17849 -0.00000 0.00000 -0.00000 -0.00000 1.17849 D31 -1.30546 -0.00000 0.00000 -0.00000 -0.00000 -1.30547 D32 -2.61144 -0.00000 0.00000 -0.00000 -0.00000 -2.61145 D33 -2.99299 -0.00000 0.00000 -0.00000 -0.00000 -2.99299 D34 0.80624 -0.00000 0.00000 -0.00001 -0.00001 0.80623 D35 -0.49974 -0.00000 0.00000 -0.00000 -0.00000 -0.49974 D36 -0.89589 -0.00000 0.00000 -0.00000 -0.00000 -0.89589 D37 2.90334 -0.00000 0.00000 -0.00000 -0.00000 2.90333 D38 1.59736 -0.00000 0.00000 -0.00000 -0.00000 1.59736 D39 -0.03289 -0.00000 0.00000 -0.00000 -0.00000 -0.03290 D40 -2.58415 -0.00000 0.00000 -0.00000 -0.00000 -2.58415 D41 2.44134 0.00000 0.00000 0.00000 0.00000 2.44134 D42 -0.10991 0.00000 0.00000 0.00000 0.00000 -0.10991 D43 0.08218 -0.00000 0.00000 -0.00000 -0.00000 0.08217 D44 2.67904 -0.00000 0.00000 -0.00000 -0.00000 2.67904 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87289 0.00000 0.00000 0.00000 0.00000 -2.87289 D48 0.28470 0.00000 0.00000 0.00000 0.00000 0.28471 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90593 0.00000 0.00000 0.00000 0.00000 2.90593 D51 2.31278 0.00000 0.00000 0.00000 0.00000 2.31278 D52 -0.81281 0.00000 0.00000 0.00000 0.00000 -0.81281 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06257 -0.00000 0.00000 -0.00000 -0.00000 3.06257 D55 -2.55520 0.00000 0.00000 0.00000 0.00000 -2.55519 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16962 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23753 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57428 D61 2.28064 0.00000 0.00000 0.00001 0.00001 2.28064 D62 -0.05611 0.00000 0.00000 0.00000 0.00000 -0.05611 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D66 2.91809 -0.00000 0.00000 -0.00000 -0.00000 2.91809 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45768 0.00000 0.00000 0.00000 0.00000 0.45768 D69 0.48158 0.00000 0.00000 0.00000 0.00000 0.48158 D70 -2.49324 0.00000 0.00000 0.00000 0.00000 -2.49324 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71501 -0.00000 0.00000 -0.00000 -0.00000 2.71500 D73 2.79699 -0.00000 0.00000 -0.00000 -0.00000 2.79699 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05454 0.00001 0.00000 0.00002 0.00002 -0.05452 D76 3.07045 0.00001 0.00000 0.00002 0.00002 3.07047 D77 1.28275 0.00001 0.00000 0.00001 0.00001 1.28276 D78 -1.87544 0.00001 0.00000 0.00001 0.00001 -1.87543 D79 -2.67223 0.00001 0.00000 0.00002 0.00002 -2.67222 D80 0.45276 0.00001 0.00000 0.00002 0.00002 0.45278 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D82 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D83 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12271 D84 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D85 -2.95895 0.00001 0.00000 0.00001 0.00001 -2.95894 D86 0.18325 0.00001 0.00000 0.00001 0.00001 0.18326 D87 0.19283 0.00001 0.00000 0.00001 0.00001 0.19284 D88 -2.94815 0.00001 0.00000 0.00001 0.00001 -2.94814 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D92 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00470 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12520 0.00000 0.00000 0.00000 0.00000 3.12520 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044214 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724446 5.242521 7.313802 2 9 0 -1.080027 8.009640 3.878472 3 9 0 3.941542 9.709777 4.072360 4 8 0 3.115296 5.632711 4.851757 5 1 0 3.284305 5.417927 3.912692 6 7 0 5.204009 7.490392 0.929349 7 7 0 4.350701 6.050396 2.435939 8 7 0 4.957092 7.086242 3.063869 9 7 0 2.066539 7.505359 8.474819 10 7 0 -0.531328 9.405927 15.366506 11 6 0 4.522778 6.341760 1.159106 12 6 0 5.454819 7.932015 2.151239 13 6 0 4.960977 7.155450 4.515139 14 6 0 3.562905 6.916788 5.055772 15 6 0 2.448715 8.029941 4.955139 16 6 0 1.092528 7.556599 4.615303 17 6 0 0.153167 8.430539 4.204838 18 6 0 0.393415 9.849480 4.343871 19 6 0 1.682578 10.263263 4.327340 20 6 0 2.690940 9.393819 4.472190 21 6 0 3.117900 7.538753 6.307532 22 6 0 2.336748 6.872606 7.369840 23 6 0 1.064826 5.466716 8.879956 24 6 0 1.345007 6.721114 9.346962 25 6 0 0.942660 7.282460 10.651333 26 6 0 0.402077 6.472378 11.658044 27 6 0 0.018402 7.014535 12.873879 28 6 0 0.177678 8.386601 13.101704 29 6 0 0.723154 9.205820 12.107050 30 6 0 1.101147 8.652264 10.893949 31 6 0 -0.216124 8.952863 14.359941 32 1 0 4.143985 5.702430 0.375076 33 1 0 5.979317 8.837508 2.416581 34 1 0 0.857132 6.505039 4.713450 35 1 0 -0.447900 10.486787 4.611398 36 1 0 3.762420 8.312334 6.712095 37 1 0 0.506828 4.674629 9.357289 38 1 0 0.286567 5.405559 11.502738 39 1 0 -0.397946 6.380058 13.647804 40 1 0 0.847137 10.267837 12.285615 41 1 0 1.523774 9.280494 10.119194 42 1 0 5.360636 8.121346 4.809730 43 1 0 5.604179 6.365322 4.910340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227189 0.000000 3 F 5.948011 5.305111 0.000000 4 O 2.854537 4.919127 4.232328 0.000000 5 H 3.745861 5.075977 4.344817 0.978028 0.000000 6 N 7.610620 6.961038 4.049447 4.816533 4.108615 7 N 5.598521 5.950827 4.029436 2.745335 1.928217 8 N 5.649004 6.161416 2.988533 2.949832 2.510378 9 N 2.566208 5.592994 5.268466 4.211090 5.162686 10 N 9.341761 11.585578 12.151404 11.751381 12.714285 11 C 6.849764 6.447340 4.490927 4.014900 3.157455 12 C 6.913835 6.759701 3.023434 4.248877 3.759586 13 C 4.686891 6.134225 2.785658 2.416316 2.488606 14 C 3.358840 4.912960 2.985171 1.375074 1.905475 15 C 3.722576 3.689396 2.414473 2.490327 2.933859 16 C 3.610565 2.338409 3.612179 2.801579 3.141889 17 C 4.722080 1.343294 4.000723 4.125597 4.354906 18 C 5.640585 2.402631 3.561241 5.044574 5.308656 19 C 5.841965 3.593367 2.339718 4.875418 5.120034 20 C 5.122709 4.060621 1.350444 3.803956 4.058675 21 C 2.868271 4.872848 3.222999 2.398392 3.203257 22 C 1.742192 5.015661 4.636623 2.912768 3.868569 23 C 1.714117 6.006805 7.027947 4.523092 5.440787 24 C 2.542430 6.119271 6.595113 4.952314 5.915273 25 C 3.988941 7.105751 7.626798 6.409142 7.373538 26 C 4.704641 8.067314 8.975030 7.375103 8.331241 27 C 6.079891 9.116695 10.006102 8.709456 9.670478 28 C 6.765910 9.316219 9.871500 9.180149 10.144067 29 C 6.299647 8.508338 8.669961 8.433785 9.383769 30 C 4.983202 7.374782 7.464600 7.048587 7.997816 31 C 8.196373 10.559224 11.121755 10.607890 11.571248 32 H 7.362854 6.699799 5.456165 4.593881 3.651674 33 H 7.416916 7.256502 2.766764 4.939982 4.603800 34 H 3.017949 2.591060 4.493876 2.424746 2.777444 35 H 6.286844 2.659515 4.490157 6.026292 6.333316 36 H 3.733517 5.618749 2.992178 3.325658 4.054978 37 H 2.445594 6.607408 8.067245 5.293566 6.157150 38 H 4.431846 8.171796 9.332505 7.231103 8.160599 39 H 6.776290 9.927770 11.027570 9.501149 10.452610 40 H 7.123369 8.915911 8.794562 9.049374 9.978339 41 H 4.920947 6.880513 6.526414 6.601905 7.519279 42 H 5.270664 6.508598 2.254030 3.352107 3.524813 43 H 4.699963 6.960398 3.827787 2.595128 2.697161 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171785 6.618337 6.148930 0.000000 10 N 15.652312 14.222987 13.669622 7.606340 0.000000 11 C 1.355072 1.320910 2.090694 7.804276 15.387765 12 C 1.323236 2.200140 1.340132 7.186803 14.582511 13 C 3.609591 2.432417 1.452925 4.917243 12.368598 14 C 4.477679 2.869631 2.437243 3.778281 11.369687 15 C 4.908131 3.725926 3.280157 3.579021 10.916526 16 C 5.522220 4.199282 4.190828 3.980853 11.029292 17 C 6.092923 5.139394 5.117288 4.769663 11.225095 18 C 6.353431 5.808043 5.486442 5.035770 11.070246 19 C 5.624557 5.333341 4.734159 4.995502 11.291571 20 C 4.742392 4.252012 3.527567 4.469586 11.360865 21 C 5.768800 4.327152 3.756161 2.409068 9.943249 22 C 7.076918 5.392163 5.045120 1.301679 8.865114 23 C 9.189138 7.256928 7.183277 2.307299 7.755026 24 C 9.291927 7.566129 7.256565 1.377055 6.853011 25 C 10.616935 8.979166 8.586256 2.459675 5.377230 26 C 11.798297 10.040764 9.746017 3.737700 4.819713 27 C 13.030302 11.342353 10.983265 4.877243 3.497734 28 C 13.199751 11.688906 11.193385 5.074687 2.582836 29 C 12.163954 10.800287 10.207741 4.229581 3.498259 30 C 10.838667 9.426943 8.867407 2.845973 4.820450 31 C 14.556699 13.094352 12.563746 6.476147 1.147951 32 H 2.151204 2.100231 3.131404 8.554074 16.134355 33 H 2.151206 3.228120 2.128581 7.333942 14.505590 34 H 5.846853 4.195091 4.457420 4.075684 11.127918 35 H 7.381054 6.887726 6.570578 5.489749 10.809605 36 H 6.016139 4.873187 4.029900 2.575737 9.722708 37 H 10.050980 8.035744 8.076377 3.350295 7.718396 38 H 11.845857 9.956900 9.790455 4.092157 5.621441 39 H 13.941802 12.180486 11.882542 5.839499 3.482472 40 H 12.476431 11.272883 10.585598 4.862138 3.483524 41 H 10.059913 8.800992 8.147394 2.479852 5.636795 42 H 3.934462 3.308124 2.069377 4.966225 12.157751 43 H 4.156225 2.791603 2.085163 5.149767 12.498845 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480958 2.536721 0.000000 14 C 4.054136 3.611971 1.517844 0.000000 15 C 4.643443 4.111947 2.696257 1.578181 0.000000 16 C 5.018739 5.024154 3.890482 2.589620 1.476070 17 C 5.721274 5.707303 4.983691 3.826466 2.448054 18 C 6.284781 5.839702 5.305635 4.376431 2.812228 19 C 5.786418 4.939629 4.521247 3.907062 2.443117 20 C 4.862841 3.893933 3.188293 2.690087 1.466995 21 C 5.469256 4.784414 2.599332 1.466892 1.586833 22 C 6.605584 6.170778 3.887917 2.619222 2.680064 23 C 8.504978 8.403889 6.089617 4.792441 4.887684 24 C 8.791082 8.374680 6.050653 4.834426 4.713736 25 C 10.188451 9.645367 7.335931 6.189483 5.939154 26 C 11.279403 10.864625 8.501250 7.333371 7.179391 27 C 12.568927 12.057006 9.711717 8.584629 8.345293 28 C 12.871943 12.164191 9.905795 8.851956 8.464711 29 C 11.937230 11.096369 8.933100 7.938789 7.450509 30 C 10.574174 9.793273 7.604470 6.569356 6.121494 31 C 14.266643 13.500153 11.267351 10.246669 9.818526 32 H 1.080246 3.137530 4.463056 4.870445 5.410013 33 H 3.151430 1.079548 2.875810 4.061224 4.422849 34 H 5.108520 5.453431 4.159797 2.758248 2.217403 35 H 7.335340 6.886315 6.353190 5.387849 3.813742 36 H 5.941127 4.879576 2.757088 2.175031 2.211891 37 H 9.279944 9.328468 7.031381 5.733230 5.865830 38 H 11.216625 10.979268 8.587128 7.387935 7.377894 39 H 13.423209 12.993630 10.617196 9.476256 9.294515 40 H 12.358139 11.375077 9.326893 8.418762 7.830013 41 H 9.895118 8.986646 6.909096 5.948395 5.393223 42 H 4.146804 2.666888 1.086033 2.177919 2.916982 43 H 3.904067 3.176393 1.092792 2.119450 3.567902 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412413 1.445836 0.000000 19 C 2.785159 2.390184 1.354043 0.000000 20 C 2.439422 2.727577 2.345787 1.339294 0.000000 21 C 2.639335 3.742491 4.076547 3.661183 2.644247 22 C 3.098937 4.148786 4.668491 4.602315 3.857245 23 C 4.749279 5.610000 6.343144 6.641897 6.123298 24 C 4.811484 5.548339 5.976882 6.152835 5.719990 25 C 6.044111 6.595353 6.831935 7.030331 6.759891 26 C 7.159083 7.710164 8.056178 8.351629 8.087657 27 C 8.345757 8.784959 8.996587 9.293387 9.131912 28 C 8.575830 8.897009 8.881790 9.098134 9.044306 29 C 7.680016 7.960585 7.796792 7.909650 7.886609 30 C 6.373536 6.759589 6.696098 6.786290 6.657051 31 C 9.930766 10.175231 10.074578 10.294431 10.315672 32 H 5.543362 6.167356 6.856832 6.517678 5.702986 33 H 5.509611 6.107987 5.995068 4.913832 3.917708 34 H 1.082046 2.112297 3.396602 3.867129 3.430176 35 H 3.310428 2.180534 1.088826 2.160923 3.326601 36 H 3.477930 4.396250 4.395623 3.717381 2.708293 37 H 5.579895 6.385897 7.205990 7.610230 7.134794 38 H 7.260393 7.901117 8.426697 8.776814 8.433020 39 H 9.229942 9.678730 9.961240 10.309166 10.139815 40 H 8.139086 8.316022 7.965688 8.002007 8.075464 41 H 5.783650 6.130302 5.912344 5.876787 5.767475 42 H 4.309697 5.251592 5.279844 4.283528 2.976642 43 H 4.675595 5.871660 6.293831 5.559927 4.225013 21 22 23 24 25 21 C 0.000000 22 C 1.477311 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612453 2.217095 1.367521 0.000000 25 C 4.864767 3.588824 2.539612 1.475932 0.000000 26 C 6.094328 4.721422 3.027932 2.508403 1.400689 27 C 7.280014 5.974054 4.409328 3.779566 2.421930 28 C 7.451478 6.309361 5.209215 4.270198 2.794395 29 C 6.492174 5.521660 4.950937 3.765442 2.422108 30 C 5.132487 4.136815 3.768980 2.486358 1.400123 31 C 8.829310 7.726975 6.619993 5.705068 4.229279 32 H 6.294361 7.318617 9.048191 9.453399 10.878715 33 H 5.001397 6.454759 8.791454 8.601519 9.777383 34 H 2.953089 3.062806 4.298956 4.664134 5.989170 35 H 4.927748 5.331564 6.760920 6.310339 6.977262 36 H 1.085129 2.130255 4.480421 3.913872 4.952705 37 H 4.931726 3.482766 1.080097 2.211505 2.943685 38 H 6.289446 4.841107 2.736497 2.738312 2.162893 39 H 8.220908 6.865419 5.070135 4.653111 3.404466 40 H 6.952822 6.157222 5.890388 4.632796 3.404773 41 H 4.483711 3.744035 4.036242 2.679314 2.147791 42 H 2.759111 4.154204 6.485968 6.218714 7.372013 43 H 3.083938 4.120993 6.096808 6.160418 7.451839 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788620 2.426197 1.399285 0.000000 30 C 2.413388 2.788300 2.407811 1.385971 0.000000 31 C 3.719573 2.453670 1.434885 2.453926 3.720036 32 H 11.912182 13.227326 13.597920 12.712791 11.340507 33 H 11.050072 12.174186 12.166929 11.030326 9.782465 34 H 6.959564 8.219225 8.623499 7.872578 6.547419 35 H 8.154334 8.974551 8.768547 7.693962 6.725732 36 H 6.256178 7.325950 7.326868 6.256277 4.968484 37 H 2.921704 4.252073 5.282776 5.304685 4.305360 38 H 1.084236 2.130902 3.384548 3.872698 3.402244 39 H 2.146556 1.083912 2.157727 3.408184 3.872198 40 H 3.872651 3.408347 2.157133 1.084037 2.147400 41 H 3.392901 3.871564 3.392106 2.144327 1.083297 42 H 8.614280 9.736272 9.782139 8.713966 7.445995 43 H 8.520848 9.748864 10.031497 9.147977 7.830133 31 32 33 34 35 31 C 0.000000 32 H 15.005077 0.000000 33 H 13.455135 4.167122 0.000000 34 H 10.009921 5.501734 6.078882 0.000000 35 H 9.871208 7.869048 6.989024 4.191400 0.000000 36 H 8.644573 6.864037 4.862291 3.962524 5.183432 37 H 6.622121 9.745021 9.769909 5.003834 7.564137 38 H 4.582541 11.781030 11.258060 6.901364 8.593537 39 H 2.675729 14.044701 13.147201 9.022944 9.925943 40 H 2.676287 13.174714 11.215299 8.455556 7.785799 41 H 4.595490 10.705881 8.909452 6.113071 5.973145 42 H 11.090456 5.195917 2.573483 4.785736 6.274849 43 H 11.395889 4.810428 3.531468 4.753183 7.328268 36 37 38 39 40 36 H 0.000000 37 H 5.552371 0.000000 38 H 6.594024 2.277219 0.000000 39 H 8.315431 4.704851 2.453470 0.000000 40 H 6.586880 6.322569 4.956701 4.303558 0.000000 41 H 4.190131 4.777936 4.296510 4.955464 2.475089 42 H 2.491939 7.491302 8.827119 10.691347 8.992661 43 H 3.229436 6.972574 8.523958 10.600424 9.604882 41 42 43 41 H 0.000000 42 H 6.652484 0.000000 43 H 7.230498 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258307 0.0643729 0.0619958 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2722318860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2380788103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2417 2035. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464437 A.U. after 11 cycles NFock= 11 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 0.000023225 -0.000000972 -0.000017160 2 9 -0.000003466 -0.000002769 -0.000001679 3 9 0.000000865 0.000001755 -0.000001093 4 8 0.000006209 -0.000000970 -0.000005384 5 1 -0.000000787 0.000002846 0.000001094 6 7 -0.000000604 0.000002003 -0.000001054 7 7 -0.000004064 0.000005693 -0.000001416 8 7 0.000003838 -0.000001935 -0.000000970 9 7 -0.000004412 -0.000007060 -0.000001747 10 7 -0.008293292 0.011921630 0.026487712 11 6 0.000000604 0.000002130 -0.000000399 12 6 0.000003746 -0.000001120 0.000000754 13 6 -0.000000284 -0.000000330 0.000004890 14 6 -0.000011853 -0.000000192 -0.000010754 15 6 -0.000002938 0.000016895 0.000009696 16 6 0.000003861 -0.000001400 -0.000003383 17 6 0.000002714 0.000001473 -0.000000607 18 6 -0.000003057 -0.000002704 -0.000000947 19 6 -0.000001984 0.000003949 -0.000001104 20 6 -0.000002335 -0.000007145 0.000000216 21 6 0.000010833 -0.000012231 0.000000682 22 6 -0.000003081 -0.000014889 -0.000022819 23 6 -0.000002061 0.000018731 0.000003805 24 6 -0.000003976 -0.000023290 -0.000006941 25 6 -0.000019417 0.000030228 0.000066268 26 6 0.000055316 -0.000000245 -0.000112664 27 6 0.000038399 0.000321790 0.000048276 28 6 0.000205742 -0.000292434 -0.000654178 29 6 -0.000129233 -0.000200370 0.000232831 30 6 0.000005873 -0.000086883 -0.000085456 31 6 0.008114590 -0.011670319 -0.025920877 32 1 0.000001002 0.000001379 -0.000000189 33 1 -0.000000584 0.000002253 0.000000064 34 1 -0.000000139 0.000000133 0.000005403 35 1 -0.000001771 -0.000001357 0.000001446 36 1 0.000007666 -0.000005289 0.000000076 37 1 0.000000972 0.000002785 -0.000000296 38 1 0.000006655 -0.000010746 -0.000014468 39 1 -0.000003170 -0.000005057 0.000009365 40 1 -0.000001469 0.000008687 0.000004926 41 1 0.000002912 -0.000006777 -0.000011257 42 1 -0.000005983 0.000005415 -0.000003065 43 1 0.000004938 0.000006706 0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.026487712 RMS 0.003722187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208058 RMS 0.001967026 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 -- RFO/linear search Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56072 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74563 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78936 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99868 0.00000 0.00000 0.00001 0.00001 2.99869 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92392 0.00001 0.00000 0.00001 0.00001 1.92392 A16 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97557 A22 2.00357 0.00000 0.00000 0.00000 0.00000 2.00357 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11380 -0.00000 0.00000 -0.00000 -0.00000 2.11379 A26 2.02322 0.00000 0.00000 0.00000 0.00000 2.02323 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A30 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11428 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11162 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12873 0.00000 0.00000 0.00000 0.00000 2.12874 A47 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A48 1.94704 -0.00000 0.00000 -0.00000 -0.00000 1.94704 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19520 0.00001 0.00000 0.00002 0.00002 2.19521 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13239 -0.00000 0.00000 -0.00000 -0.00000 3.13239 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D5 -0.84848 -0.00000 0.00000 -0.00000 -0.00000 -0.84849 D6 1.67869 -0.00000 0.00000 -0.00000 -0.00000 1.67868 D7 2.90059 0.00000 0.00000 0.00000 0.00000 2.90059 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11747 -0.00000 0.00000 -0.00000 -0.00000 3.11747 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11916 D19 0.02078 0.00000 0.00000 0.00000 0.00000 0.02078 D20 -0.84257 0.00000 0.00000 0.00001 0.00001 -0.84256 D21 -2.99703 0.00000 0.00000 0.00001 0.00001 -2.99702 D22 1.21324 0.00001 0.00000 0.00001 0.00001 1.21325 D23 2.27007 0.00000 0.00000 0.00000 0.00000 2.27008 D24 0.11561 0.00000 0.00000 0.00001 0.00001 0.11562 D25 -1.95730 0.00000 0.00000 0.00001 0.00001 -1.95729 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17849 -0.00000 0.00000 -0.00000 -0.00000 1.17849 D31 -1.30547 -0.00000 0.00000 -0.00000 -0.00000 -1.30547 D32 -2.61145 -0.00000 0.00000 -0.00000 -0.00000 -2.61145 D33 -2.99299 -0.00000 0.00000 -0.00000 -0.00000 -2.99299 D34 0.80623 -0.00000 0.00000 -0.00000 -0.00000 0.80623 D35 -0.49974 -0.00000 0.00000 -0.00000 -0.00000 -0.49975 D36 -0.89589 -0.00000 0.00000 -0.00000 -0.00000 -0.89589 D37 2.90333 -0.00000 0.00000 -0.00001 -0.00001 2.90333 D38 1.59736 -0.00000 0.00000 -0.00000 -0.00000 1.59735 D39 -0.03290 0.00000 0.00000 0.00001 0.00001 -0.03289 D40 -2.58415 0.00000 0.00000 0.00001 0.00001 -2.58414 D41 2.44134 0.00000 0.00000 0.00000 0.00000 2.44135 D42 -0.10991 0.00000 0.00000 0.00001 0.00001 -0.10990 D43 0.08217 -0.00000 0.00000 -0.00000 -0.00000 0.08217 D44 2.67904 -0.00000 0.00000 -0.00000 -0.00000 2.67904 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87289 0.00000 0.00000 0.00000 0.00000 -2.87289 D48 0.28471 0.00000 0.00000 0.00001 0.00001 0.28471 D49 -0.25167 -0.00000 0.00000 -0.00000 -0.00000 -0.25167 D50 2.90593 0.00000 0.00000 0.00000 0.00000 2.90593 D51 2.31278 0.00000 0.00000 0.00000 0.00000 2.31278 D52 -0.81281 0.00000 0.00000 0.00000 0.00000 -0.81281 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06257 -0.00000 0.00000 -0.00000 -0.00000 3.06257 D55 -2.55519 0.00000 0.00000 0.00000 0.00000 -2.55519 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16962 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.23753 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57428 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28064 -0.00000 0.00000 -0.00000 -0.00000 2.28064 D62 -0.05611 0.00000 0.00000 0.00000 0.00000 -0.05611 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D66 2.91809 -0.00000 0.00000 -0.00000 -0.00000 2.91809 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45768 0.00000 0.00000 0.00000 0.00000 0.45768 D69 0.48158 0.00000 0.00000 0.00000 0.00000 0.48158 D70 -2.49324 0.00000 0.00000 0.00000 0.00000 -2.49323 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71500 -0.00000 0.00000 -0.00000 -0.00000 2.71500 D73 2.79699 -0.00000 0.00000 -0.00000 -0.00000 2.79699 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05452 0.00001 0.00000 0.00001 0.00001 -0.05451 D76 3.07047 0.00001 0.00000 0.00001 0.00001 3.07048 D77 1.28276 0.00001 0.00000 0.00002 0.00002 1.28278 D78 -1.87543 0.00001 0.00000 0.00002 0.00002 -1.87541 D79 -2.67222 0.00001 0.00000 0.00001 0.00001 -2.67220 D80 0.45278 0.00001 0.00000 0.00001 0.00001 0.45279 D81 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D83 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12271 D84 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D85 -2.95894 0.00001 0.00000 0.00002 0.00002 -2.95892 D86 0.18326 0.00001 0.00000 0.00002 0.00002 0.18328 D87 0.19284 0.00001 0.00000 0.00002 0.00002 0.19286 D88 -2.94814 0.00001 0.00000 0.00002 0.00002 -2.94812 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D92 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00470 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12520 -0.00000 0.00000 -0.00000 -0.00000 3.12520 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044159 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724634 5.242189 7.313071 2 9 0 -1.079838 8.009556 3.877871 3 9 0 3.941738 9.709666 4.071901 4 8 0 3.115497 5.632553 4.850987 5 1 0 3.284511 5.417847 3.911907 6 7 0 5.204253 7.490567 0.928736 7 7 0 4.350926 6.050444 2.435193 8 7 0 4.957304 7.086239 3.063220 9 7 0 2.066707 7.504958 8.474215 10 7 0 -0.538631 9.415860 15.389873 11 6 0 4.523022 6.341914 1.158388 12 6 0 5.455042 7.932088 2.150668 13 6 0 4.961168 7.155331 4.514498 14 6 0 3.563094 6.916617 5.055106 15 6 0 2.448902 8.029773 4.954554 16 6 0 1.092717 7.556460 4.614679 17 6 0 0.153358 8.430431 4.204273 18 6 0 0.393607 9.849361 4.343410 19 6 0 1.682772 10.263143 4.326914 20 6 0 2.691132 9.393683 4.471706 21 6 0 3.118083 7.538483 6.306915 22 6 0 2.336928 6.872261 7.369184 23 6 0 1.065009 5.466319 8.879259 24 6 0 1.345173 6.720686 9.346349 25 6 0 0.942810 7.281981 10.650794 26 6 0 0.402276 6.471941 11.657454 27 6 0 0.018595 7.014147 12.873384 28 6 0 0.177793 8.386004 13.101314 29 6 0 0.723171 9.205121 12.106806 30 6 0 1.101225 8.651691 10.893550 31 6 0 -0.216167 8.952411 14.360082 32 1 0 4.144243 5.702648 0.374297 33 1 0 5.979534 8.837561 2.416094 34 1 0 0.857319 6.504893 4.712752 35 1 0 -0.447708 10.486650 4.610980 36 1 0 3.762604 8.312035 6.711534 37 1 0 0.507014 4.674208 9.356549 38 1 0 0.286774 5.405114 11.502126 39 1 0 -0.397737 6.379625 13.647293 40 1 0 0.847124 10.267137 12.285450 41 1 0 1.523831 9.280016 10.118853 42 1 0 5.360814 8.121209 4.809167 43 1 0 5.604374 6.365178 4.909644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227235 0.000000 3 F 5.948031 5.305115 0.000000 4 O 2.854600 4.919140 4.232316 0.000000 5 H 3.745929 5.075988 4.344796 0.978026 0.000000 6 N 7.610695 6.961074 4.049424 4.816552 4.108636 7 N 5.598605 5.950852 4.029411 2.745356 1.928239 8 N 5.649063 6.161433 2.988508 2.949842 2.510386 9 N 2.566202 5.593009 5.268477 4.211133 5.162725 10 N 9.368919 11.610202 12.176063 11.778548 12.741437 11 C 6.849854 6.447376 4.490902 4.014924 3.157480 12 C 6.913892 6.759726 3.023410 4.248889 3.759598 13 C 4.686926 6.134228 2.785634 2.416315 2.488603 14 C 3.358876 4.912964 2.985161 1.375073 1.905471 15 C 3.722605 3.689398 2.414472 2.490329 2.933856 16 C 3.610608 2.338414 3.612177 2.801588 3.141896 17 C 4.722120 1.343297 4.000723 4.125606 4.354911 18 C 5.640616 2.402633 3.561245 5.044580 5.308656 19 C 5.841992 3.593370 2.339721 4.875420 5.120028 20 C 5.122731 4.060623 1.350446 3.803950 4.058662 21 C 2.868278 4.872854 3.223000 2.398396 3.203257 22 C 1.742179 5.015675 4.636631 2.912792 3.868590 23 C 1.714143 6.006855 7.027962 4.523174 5.440875 24 C 2.542472 6.119323 6.595146 4.952409 5.915368 25 C 3.989034 7.105839 7.626863 6.409285 7.373679 26 C 4.704741 8.067393 8.975036 7.375238 8.331380 27 C 6.080089 9.116833 10.006146 8.709676 9.670700 28 C 6.766095 9.316397 9.871659 9.180386 10.144301 29 C 6.299814 8.508560 8.670262 8.434061 9.384044 30 C 4.983289 7.374898 7.464765 7.048762 7.997988 31 C 8.197123 10.559908 11.122422 10.608691 11.572045 32 H 7.362955 6.699841 5.456141 4.593907 3.651703 33 H 7.416957 7.256522 2.766745 4.939988 4.603808 34 H 3.017999 2.591065 4.493873 2.424758 2.777459 35 H 6.286870 2.659517 4.490161 6.026300 6.333318 36 H 3.733513 5.618753 2.992176 3.325658 4.054973 37 H 2.445609 6.607463 8.067259 5.293647 6.157241 38 H 4.431949 8.171905 9.332533 7.231255 8.160761 39 H 6.776473 9.927917 11.027617 9.501364 10.452832 40 H 7.123530 8.916122 8.794873 9.049647 9.978611 41 H 4.921055 6.880627 6.526600 6.602106 7.519476 42 H 5.270683 6.508593 2.254003 3.352105 3.524809 43 H 4.699994 6.960404 3.827763 2.595128 2.697161 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171821 6.618388 6.148963 0.000000 10 N 15.678392 14.249826 13.695942 7.633195 0.000000 11 C 1.355071 1.320910 2.090695 7.804325 15.414430 12 C 1.323236 2.200139 1.340132 7.186829 14.608294 13 C 3.609594 2.432423 1.452927 4.917266 12.394820 14 C 4.477694 2.869647 2.437253 3.778311 11.396394 15 C 4.908148 3.725939 3.280166 3.579039 10.942691 16 C 5.522250 4.199305 4.190843 3.980871 11.055473 17 C 6.092949 5.139412 5.117299 4.769677 11.250226 18 C 6.353442 5.808049 5.486443 5.035776 11.094203 19 C 5.624555 5.333337 4.734153 4.995508 11.315547 20 C 4.742390 4.252005 3.527558 4.469594 11.385879 21 C 5.768814 4.327169 3.756171 2.409088 9.969766 22 C 7.076950 5.392201 5.045144 1.301699 8.892143 23 C 9.189218 7.257027 7.183342 2.307273 7.781943 24 C 9.292009 7.566231 7.256640 1.377066 6.880179 25 C 10.617053 8.979311 8.586370 2.459747 5.404349 26 C 11.798389 10.040896 9.746102 3.737708 4.845918 27 C 13.030450 11.342559 10.983413 4.877329 3.522988 28 C 13.199953 11.689141 11.193590 5.074868 2.609861 29 C 12.164253 10.800588 10.208036 4.229818 3.523504 30 C 10.838845 9.427133 8.867584 2.846108 4.846649 31 C 14.557438 13.095141 12.564493 6.476887 1.174410 32 H 2.151203 2.100231 3.131405 8.554130 16.161212 33 H 2.151206 3.228118 2.128580 7.333954 14.530652 34 H 5.846893 4.195126 4.457442 4.075704 11.154521 35 H 7.381064 6.887733 6.570580 5.489750 10.832331 36 H 6.016138 4.873192 4.029898 2.575750 9.748468 37 H 10.051068 8.035848 8.076445 3.350269 7.744523 38 H 11.845982 9.957061 9.790566 4.092158 5.646411 39 H 13.941957 12.180695 11.882692 5.839571 3.503593 40 H 12.476733 11.273184 10.585897 4.862358 3.504630 41 H 10.060114 8.801207 8.147598 2.479996 5.661789 42 H 3.934459 3.308126 2.069376 4.966234 12.183223 43 H 4.156227 2.791612 2.085164 5.149792 12.525110 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480962 2.536722 0.000000 14 C 4.054153 3.611981 1.517844 0.000000 15 C 4.643460 4.111958 2.696253 1.578180 0.000000 16 C 5.018771 5.024174 3.890482 2.589621 1.476068 17 C 5.721300 5.707319 4.983689 3.826467 2.448054 18 C 6.284792 5.839707 5.305627 4.376431 2.812229 19 C 5.786416 4.939624 4.521235 3.907060 2.443119 20 C 4.862837 3.893928 3.188277 2.690080 1.466993 21 C 5.469275 4.784422 2.599332 1.466895 1.586837 22 C 6.605623 6.170800 3.887929 2.619238 2.680076 23 C 8.505079 8.403948 6.089659 4.792488 4.887715 24 C 8.791183 8.374744 6.050712 4.834494 4.713787 25 C 10.188593 9.645466 7.336032 6.189597 5.939247 26 C 11.279532 10.864689 8.501314 7.333452 7.179442 27 C 12.569125 12.057123 9.711845 8.584781 8.345403 28 C 12.872172 12.164376 9.905990 8.852165 8.464900 29 C 11.937533 11.096662 8.933387 7.939074 7.450792 30 C 10.574363 9.793443 7.604640 6.569529 6.121657 31 C 14.267422 13.500869 11.268088 10.247432 9.819257 32 H 1.080246 3.137529 4.463062 4.870464 5.410032 33 H 3.151429 1.079548 2.875807 4.061230 4.422857 34 H 5.108565 5.453459 4.159801 2.758249 2.217400 35 H 7.335352 6.886319 6.353183 5.387849 3.813743 36 H 5.941131 4.879570 2.757079 2.175029 2.211891 37 H 9.280055 9.328531 7.031424 5.733275 5.865860 38 H 11.216788 10.979361 8.587209 7.388030 7.377963 39 H 13.423414 12.993750 10.617321 9.476403 9.294624 40 H 12.358443 11.375376 9.327185 8.419047 7.830295 41 H 9.895329 8.986841 6.909296 5.948596 5.393408 42 H 4.146804 2.666883 1.086033 2.177918 2.916973 43 H 3.904073 3.176390 1.092792 2.119449 3.567898 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412413 1.445836 0.000000 19 C 2.785159 2.390185 1.354044 0.000000 20 C 2.439418 2.727576 2.345788 1.339297 0.000000 21 C 2.639336 3.742495 4.076552 3.661188 2.644248 22 C 3.098949 4.148799 4.668504 4.602327 3.857254 23 C 4.749326 5.610041 6.343166 6.641912 6.123315 24 C 4.811544 5.548387 5.976912 6.152861 5.720023 25 C 6.044212 6.595438 6.831995 7.030386 6.759959 26 C 7.159160 7.710224 8.056195 8.351629 8.087671 27 C 8.345900 8.785073 8.996639 9.293418 9.131968 28 C 8.576025 8.897186 8.881941 9.098281 9.044470 29 C 7.680275 7.960833 7.797050 7.909929 7.886900 30 C 6.373682 6.759722 6.696228 6.786434 6.657210 31 C 9.931502 10.175926 10.075220 10.295069 10.316351 32 H 5.543398 6.167387 6.856847 6.517678 5.702983 33 H 5.509625 6.107999 5.995070 4.913825 3.917703 34 H 1.082046 2.112299 3.396602 3.867129 3.430171 35 H 3.310428 2.180534 1.088826 2.160925 3.326604 36 H 3.477929 4.396252 4.395626 3.717383 2.708292 37 H 5.579943 6.385941 7.206014 7.610246 7.134810 38 H 7.260494 7.901203 8.426741 8.776841 8.433056 39 H 9.230087 9.678850 9.961301 10.309204 10.139874 40 H 8.139338 8.316263 7.965941 8.002289 8.075759 41 H 5.783809 6.130437 5.912471 5.876935 5.767650 42 H 4.309689 5.251582 5.279828 4.283508 2.976621 43 H 4.675596 5.871660 6.293825 5.559916 4.224998 21 22 23 24 25 21 C 0.000000 22 C 1.477318 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612500 2.217146 1.367517 0.000000 25 C 4.864862 3.588928 2.539665 1.475982 0.000000 26 C 6.094373 4.721483 3.028012 2.508413 1.400610 27 C 7.280128 5.974196 4.409511 3.779670 2.421945 28 C 7.451674 6.309564 5.209363 4.270342 2.794489 29 C 6.492459 5.521913 4.951016 3.765558 2.422123 30 C 5.132657 4.136966 3.768988 2.486387 1.400046 31 C 8.830057 7.727741 6.620700 5.705777 4.229939 32 H 6.294382 7.318662 9.048309 9.453513 10.878871 33 H 5.001399 6.454771 8.791491 8.601563 9.777458 34 H 2.953086 3.062815 4.299018 4.664203 5.989284 35 H 4.927753 5.331575 6.760934 6.310358 6.977305 36 H 1.085129 2.130259 4.480418 3.913900 4.952779 37 H 4.931736 3.482764 1.080095 2.211490 2.943717 38 H 6.289499 4.841164 2.736573 2.738305 2.162818 39 H 8.221015 6.865547 5.070296 4.653190 3.404456 40 H 6.953106 6.157465 5.890455 4.632891 3.404763 41 H 4.483910 3.744208 4.036260 2.679338 2.147717 42 H 2.759105 4.154208 6.485987 6.218751 7.372087 43 H 3.083935 4.121003 6.096854 6.160481 7.451946 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788398 2.425785 1.399084 0.000000 30 C 2.413170 2.788078 2.407808 1.386074 0.000000 31 C 3.720135 2.454028 1.435451 2.454275 3.720591 32 H 11.912336 13.227553 13.598164 12.713096 11.340700 33 H 11.050099 12.174257 12.167088 11.030610 9.782622 34 H 6.959673 8.219411 8.623707 7.872819 6.547557 35 H 8.154333 8.974576 8.768679 7.694198 6.725842 36 H 6.256187 7.326016 7.327048 6.256575 4.968658 37 H 2.921811 4.252293 5.282904 5.304697 4.305326 38 H 1.084245 2.131022 3.384521 3.872485 3.402052 39 H 2.146625 1.083921 2.157518 3.407779 3.871985 40 H 3.872439 3.407942 2.156919 1.084046 2.147468 41 H 3.392708 3.871348 3.392071 2.144440 1.083302 42 H 8.614303 9.736348 9.782307 8.714249 7.446155 43 H 8.520925 9.749012 10.031699 9.148255 7.830301 31 32 33 34 35 31 C 0.000000 32 H 15.005875 0.000000 33 H 13.455807 4.167122 0.000000 34 H 10.010679 5.501786 6.078902 0.000000 35 H 9.871802 7.869064 6.989024 4.191401 0.000000 36 H 8.645287 6.864045 4.862279 3.962521 5.183436 37 H 6.622791 9.745151 9.769949 5.003897 7.564152 38 H 4.583032 11.781221 11.258116 6.901496 8.593565 39 H 2.675867 14.044938 13.147275 9.023131 9.925980 40 H 2.676413 13.175018 11.215592 8.455788 7.786030 41 H 4.595970 10.706096 8.909633 6.113222 5.973240 42 H 11.091149 5.195917 2.573475 4.785733 6.274832 43 H 11.396633 4.810436 3.531460 4.753190 7.328262 36 37 38 39 40 36 H 0.000000 37 H 5.552365 0.000000 38 H 6.594040 2.277330 0.000000 39 H 8.315491 4.705051 2.453562 0.000000 40 H 6.587184 6.322578 4.956497 4.303143 0.000000 41 H 4.190337 4.777918 4.296350 4.955257 2.475173 42 H 2.491924 7.491320 8.827160 10.691421 8.992953 43 H 3.229423 6.972620 8.524049 10.600568 9.605167 41 42 43 41 H 0.000000 42 H 6.652672 0.000000 43 H 7.230697 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257491 0.0643160 0.0619432 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4009212815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3667784407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1974 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3441. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2502 2428. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452167 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004004 -0.000006692 0.000027510 2 9 0.000003625 -0.000000498 0.000000481 3 9 -0.000004015 -0.000000171 -0.000000241 4 8 0.000001729 0.000000375 0.000003400 5 1 -0.000000560 0.000000250 -0.000002593 6 7 -0.000000026 0.000002386 0.000001015 7 7 -0.000005814 0.000004263 0.000000647 8 7 0.000001587 -0.000001778 0.000001127 9 7 -0.000004882 0.000011853 -0.000002857 10 7 0.009143915 -0.013149595 -0.029211167 11 6 0.000000049 0.000001359 0.000000171 12 6 0.000004494 0.000000473 -0.000000433 13 6 0.000003495 -0.000000830 0.000004381 14 6 -0.000013278 -0.000000424 -0.000019029 15 6 0.000001146 0.000007243 0.000020193 16 6 -0.000002261 -0.000003101 -0.000002628 17 6 -0.000001839 -0.000004489 -0.000003384 18 6 -0.000001086 0.000003067 -0.000000526 19 6 -0.000001767 -0.000007344 -0.000001608 20 6 0.000001139 0.000009552 -0.000001423 21 6 0.000009243 -0.000004857 0.000002026 22 6 -0.000007490 0.000024262 0.000022029 23 6 -0.000006031 -0.000018141 -0.000009657 24 6 0.000010380 0.000022238 0.000009937 25 6 0.000017820 -0.000033837 -0.000074787 26 6 -0.000044450 -0.000005346 0.000130236 27 6 -0.000043832 -0.000357468 -0.000054129 28 6 -0.000227290 0.000319339 0.000721602 29 6 0.000141868 0.000218668 -0.000256192 30 6 -0.000023802 0.000097182 0.000088100 31 6 -0.008949837 0.012864848 0.028586648 32 1 0.000000991 0.000001381 -0.000000026 33 1 -0.000000521 0.000002249 -0.000000121 34 1 -0.000001313 -0.000000080 0.000003015 35 1 -0.000000981 -0.000002096 0.000002271 36 1 0.000006544 -0.000006957 0.000002848 37 1 -0.000000387 -0.000003907 -0.000000926 38 1 -0.000002301 0.000008790 0.000016358 39 1 0.000005882 0.000001802 -0.000010044 40 1 -0.000001906 -0.000011579 -0.000005269 41 1 -0.000003551 0.000006063 0.000013145 42 1 -0.000005501 0.000004648 -0.000002812 43 1 0.000004818 0.000006899 0.000002713 ------------------------------------------------------------------- Cartesian Forces: Max 0.029211167 RMS 0.004104834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313484 RMS 0.002169239 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 -- RFO/linear search Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329776 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74563 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78936 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99869 -0.00001 0.00000 -0.00001 -0.00001 2.99868 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92392 -0.00001 0.00000 -0.00001 -0.00001 1.92392 A16 1.89050 0.00000 0.00000 0.00000 0.00000 1.89051 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97557 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00357 -0.00000 0.00000 -0.00000 -0.00000 2.00357 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11375 0.00000 0.00000 0.00001 0.00001 2.11375 A25 2.11379 0.00000 0.00000 0.00000 0.00000 2.11379 A26 2.02323 -0.00000 0.00000 -0.00001 -0.00001 2.02322 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16540 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07649 -0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05970 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12874 -0.00001 0.00000 -0.00001 -0.00001 2.12873 A47 1.92575 0.00000 0.00000 0.00000 0.00000 1.92576 A48 1.94704 0.00000 0.00000 0.00000 0.00000 1.94704 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19521 -0.00001 0.00000 -0.00002 -0.00002 2.19520 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13239 -0.00000 0.00000 -0.00000 -0.00000 3.13238 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D5 -0.84849 -0.00000 0.00000 -0.00000 -0.00000 -0.84849 D6 1.67868 0.00000 0.00000 0.00000 0.00000 1.67868 D7 2.90059 -0.00000 0.00000 -0.00000 -0.00000 2.90059 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11747 -0.00000 0.00000 -0.00000 -0.00000 3.11747 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11916 0.00000 0.00000 0.00000 0.00000 -3.11916 D19 0.02078 0.00000 0.00000 0.00000 0.00000 0.02078 D20 -0.84256 0.00001 0.00000 0.00001 0.00001 -0.84255 D21 -2.99702 0.00001 0.00000 0.00001 0.00001 -2.99701 D22 1.21325 0.00000 0.00000 0.00001 0.00001 1.21326 D23 2.27008 0.00000 0.00000 0.00001 0.00001 2.27008 D24 0.11562 0.00000 0.00000 0.00001 0.00001 0.11563 D25 -1.95729 0.00000 0.00000 0.00000 0.00000 -1.95729 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13506 D30 1.17849 -0.00000 0.00000 -0.00000 -0.00000 1.17849 D31 -1.30547 -0.00000 0.00000 -0.00000 -0.00000 -1.30548 D32 -2.61145 -0.00000 0.00000 -0.00000 -0.00000 -2.61145 D33 -2.99299 -0.00000 0.00000 -0.00000 -0.00000 -2.99300 D34 0.80623 -0.00000 0.00000 -0.00001 -0.00001 0.80622 D35 -0.49975 -0.00000 0.00000 -0.00000 -0.00000 -0.49975 D36 -0.89589 -0.00000 0.00000 -0.00000 -0.00000 -0.89589 D37 2.90333 -0.00000 0.00000 -0.00000 -0.00000 2.90333 D38 1.59735 -0.00000 0.00000 -0.00000 -0.00000 1.59735 D39 -0.03289 -0.00000 0.00000 -0.00000 -0.00000 -0.03290 D40 -2.58414 -0.00000 0.00000 -0.00000 -0.00000 -2.58414 D41 2.44135 0.00000 0.00000 0.00000 0.00000 2.44135 D42 -0.10990 0.00000 0.00000 0.00000 0.00000 -0.10990 D43 0.08217 -0.00000 0.00000 -0.00000 -0.00000 0.08217 D44 2.67904 -0.00000 0.00000 -0.00000 -0.00000 2.67904 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87289 0.00000 0.00000 0.00000 0.00000 -2.87289 D48 0.28471 0.00000 0.00000 0.00000 0.00000 0.28471 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90593 0.00000 0.00000 0.00000 0.00000 2.90593 D51 2.31278 0.00000 0.00000 0.00000 0.00000 2.31278 D52 -0.81281 0.00000 0.00000 0.00000 0.00000 -0.81280 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06257 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 -2.55519 0.00000 0.00000 0.00000 0.00000 -2.55519 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16962 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23753 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28064 0.00000 0.00000 0.00001 0.00001 2.28064 D62 -0.05611 0.00000 0.00000 0.00000 0.00000 -0.05611 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D66 2.91809 -0.00000 0.00000 -0.00000 -0.00000 2.91809 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45768 0.00000 0.00000 0.00000 0.00000 0.45768 D69 0.48158 0.00000 0.00000 0.00000 0.00000 0.48158 D70 -2.49323 0.00000 0.00000 0.00000 0.00000 -2.49323 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71500 -0.00000 0.00000 -0.00000 -0.00000 2.71500 D73 2.79699 -0.00000 0.00000 -0.00000 -0.00000 2.79699 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05451 0.00001 0.00000 0.00002 0.00002 -0.05449 D76 3.07048 0.00001 0.00000 0.00002 0.00002 3.07050 D77 1.28278 0.00001 0.00000 0.00001 0.00001 1.28279 D78 -1.87541 0.00001 0.00000 0.00001 0.00001 -1.87540 D79 -2.67220 0.00001 0.00000 0.00002 0.00002 -2.67219 D80 0.45279 0.00001 0.00000 0.00002 0.00002 0.45281 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D83 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12271 D84 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D85 -2.95892 0.00001 0.00000 0.00001 0.00001 -2.95891 D86 0.18328 0.00001 0.00000 0.00001 0.00001 0.18329 D87 0.19286 0.00001 0.00000 0.00001 0.00001 0.19287 D88 -2.94812 0.00001 0.00000 0.00001 0.00001 -2.94811 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D92 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12520 0.00000 0.00000 0.00000 0.00000 3.12520 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044213 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724484 5.242503 7.313816 2 9 0 -1.080026 8.009677 3.878520 3 9 0 3.941559 9.709768 4.072358 4 8 0 3.115287 5.632709 4.851747 5 1 0 3.284282 5.417930 3.912679 6 7 0 5.204000 7.490388 0.929337 7 7 0 4.350671 6.050401 2.435923 8 7 0 4.957086 7.086231 3.063856 9 7 0 2.066547 7.505353 8.474817 10 7 0 -0.531381 9.405939 15.366477 11 6 0 4.522747 6.341768 1.159092 12 6 0 5.454825 7.931999 2.151229 13 6 0 4.960978 7.155434 4.515127 14 6 0 3.562907 6.916781 5.055766 15 6 0 2.448726 8.029945 4.955153 16 6 0 1.092532 7.556616 4.615329 17 6 0 0.153175 8.430564 4.204874 18 6 0 0.393436 9.849503 4.343909 19 6 0 1.682603 10.263273 4.327366 20 6 0 2.690959 9.393821 4.472204 21 6 0 3.117920 7.538742 6.307535 22 6 0 2.336769 6.872595 7.369844 23 6 0 1.064857 5.466701 8.879965 24 6 0 1.345021 6.721107 9.346963 25 6 0 0.942661 7.282457 10.651328 26 6 0 0.402114 6.472370 11.658054 27 6 0 0.018425 7.014531 12.873883 28 6 0 0.177651 8.386607 13.101686 29 6 0 0.723091 9.205831 12.107017 30 6 0 1.101098 8.652271 10.893922 31 6 0 -0.216166 8.952872 14.359917 32 1 0 4.143938 5.702450 0.375059 33 1 0 5.979343 8.837480 2.416573 34 1 0 0.857126 6.505058 4.713480 35 1 0 -0.447870 10.486817 4.611449 36 1 0 3.762453 8.312312 6.712097 37 1 0 0.506864 4.674613 9.357301 38 1 0 0.286646 5.405543 11.502765 39 1 0 -0.397893 6.380049 13.647820 40 1 0 0.847035 10.267855 12.285565 41 1 0 1.523698 9.280505 10.119156 42 1 0 5.360644 8.121327 4.809718 43 1 0 5.604177 6.365301 4.910323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227216 0.000000 3 F 5.948018 5.305110 0.000000 4 O 2.854535 4.919126 4.232326 0.000000 5 H 3.745861 5.075973 4.344810 0.978028 0.000000 6 N 7.610624 6.961058 4.049443 4.816534 4.108616 7 N 5.598517 5.950825 4.029424 2.745332 1.928215 8 N 5.649001 6.161425 2.988531 2.949832 2.510379 9 N 2.566208 5.592961 5.268469 4.211091 5.162686 10 N 9.341760 11.585495 12.151404 11.751382 12.714283 11 C 6.849766 6.447347 4.490915 4.014899 3.157454 12 C 6.913837 6.759723 3.023438 4.248879 3.759588 13 C 4.686881 6.134226 2.785657 2.416316 2.488608 14 C 3.358838 4.912958 2.985171 1.375074 1.905475 15 C 3.722586 3.689396 2.414473 2.490328 2.933859 16 C 3.610583 2.338409 3.612179 2.801580 3.141889 17 C 4.722104 1.343294 4.000722 4.125596 4.354902 18 C 5.640610 2.402631 3.561241 5.044573 5.308652 19 C 5.841984 3.593366 2.339717 4.875417 5.120028 20 C 5.122721 4.060621 1.350444 3.803955 4.058671 21 C 2.868270 4.872847 3.223004 2.398393 3.203257 22 C 1.742192 5.015654 4.636628 2.912769 3.868569 23 C 1.714117 6.006805 7.027952 4.523092 5.440787 24 C 2.542430 6.119244 6.595117 4.952314 5.915273 25 C 3.988941 7.105705 7.626800 6.409143 7.373537 26 C 4.704641 8.067292 8.975032 7.375104 8.331241 27 C 6.079891 9.116659 10.006104 8.709457 9.670478 28 C 6.765909 9.316148 9.871501 9.180150 10.144065 29 C 6.299646 8.508242 8.669962 8.433786 9.383766 30 C 4.983201 7.374693 7.464601 7.048588 7.997813 31 C 8.196372 10.559146 11.121756 10.607891 11.571247 32 H 7.362856 6.699801 5.456150 4.593879 3.651673 33 H 7.416918 7.256530 2.766780 4.939985 4.603803 34 H 3.017963 2.591060 4.493877 2.424748 2.777448 35 H 6.286870 2.659516 4.490157 6.026292 6.333312 36 H 3.733512 5.618750 2.992187 3.325658 4.054977 37 H 2.445594 6.607413 8.067251 5.293565 6.157149 38 H 4.431846 8.171806 9.332507 7.231103 8.160600 39 H 6.776290 9.927750 11.027572 9.501150 10.452610 40 H 7.123368 8.915792 8.794562 9.049376 9.978335 41 H 4.920946 6.880401 6.526414 6.601906 7.519275 42 H 5.270654 6.508597 2.254029 3.352107 3.524814 43 H 4.699944 6.960400 3.827786 2.595130 2.697168 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354616 0.000000 9 N 8.171788 6.618335 6.148934 0.000000 10 N 15.652314 14.222984 13.669631 7.606341 0.000000 11 C 1.355072 1.320910 2.090694 7.804274 15.387760 12 C 1.323236 2.200140 1.340132 7.186810 14.582522 13 C 3.609591 2.432419 1.452925 4.917248 12.368613 14 C 4.477682 2.869628 2.437244 3.778283 11.369690 15 C 4.908142 3.725924 3.280163 3.579007 10.916504 16 C 5.522237 4.199282 4.190837 3.980827 11.029246 17 C 6.092940 5.139391 5.117296 4.769635 11.225032 18 C 6.353445 5.808037 5.486448 5.035746 11.070186 19 C 5.624565 5.333332 4.734162 4.995487 11.291533 20 C 4.742398 4.252004 3.527570 4.469577 11.360845 21 C 5.768803 4.327148 3.756162 2.409069 9.943251 22 C 7.076922 5.392160 5.045121 1.301679 8.865114 23 C 9.189141 7.256925 7.183276 2.307299 7.755024 24 C 9.291929 7.566125 7.256567 1.377055 6.853010 25 C 10.616938 8.979163 8.586259 2.459675 5.377230 26 C 11.798299 10.040760 9.746017 3.737698 4.819713 27 C 13.030304 11.342350 10.983267 4.877242 3.497734 28 C 13.199753 11.688903 11.193392 5.074687 2.582836 29 C 12.163956 10.800284 10.207751 4.229583 3.498259 30 C 10.838669 9.426941 8.867416 2.845976 4.820450 31 C 14.556702 13.094349 12.563753 6.476148 1.147951 32 H 2.151204 2.100231 3.131404 8.554069 16.134344 33 H 2.151206 3.228120 2.128581 7.333952 14.505608 34 H 5.846874 4.195097 4.457432 4.075653 11.127866 35 H 7.381068 6.887720 6.570584 5.489721 10.809528 36 H 6.016140 4.873183 4.029900 2.575745 9.722721 37 H 10.050983 8.035740 8.076375 3.350296 7.718393 38 H 11.845857 9.956895 9.790450 4.092153 5.621441 39 H 13.941803 12.180483 11.882542 5.839497 3.482472 40 H 12.476434 11.272881 10.585612 4.862142 3.483524 41 H 10.059916 8.800989 8.147408 2.479858 5.636795 42 H 3.934460 3.308124 2.069376 4.966232 12.157769 43 H 4.156226 2.791611 2.085164 5.149774 12.498868 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480958 2.536721 0.000000 14 C 4.054135 3.611975 1.517844 0.000000 15 C 4.643446 4.111960 2.696257 1.578181 0.000000 16 C 5.018746 5.024173 3.890484 2.589619 1.476071 17 C 5.721278 5.707322 4.983692 3.826464 2.448054 18 C 6.284782 5.839720 5.305635 4.376431 2.812228 19 C 5.786414 4.939643 4.521246 3.907061 2.443117 20 C 4.862838 3.893945 3.188292 2.690087 1.466996 21 C 5.469256 4.784419 2.599330 1.466893 1.586832 22 C 6.605583 6.170783 3.887916 2.619222 2.680061 23 C 8.504977 8.403892 6.089613 4.792440 4.887684 24 C 8.791080 8.374685 6.050655 4.834426 4.713726 25 C 10.188448 9.645373 7.335937 6.189485 5.939139 26 C 11.279401 10.864628 8.501249 7.333370 7.179383 27 C 12.568925 12.057011 9.711719 8.584629 8.345281 28 C 12.871938 12.164200 9.905807 8.851959 8.464691 29 C 11.937224 11.096382 8.933119 7.938794 7.450482 30 C 10.574169 9.793285 7.604488 6.569361 6.121468 31 C 14.266638 13.500163 11.267365 10.246672 9.818505 32 H 1.080246 3.137530 4.463057 4.870443 5.410013 33 H 3.151430 1.079548 2.875809 4.061230 4.422867 34 H 5.108534 5.453451 4.159800 2.758247 2.217403 35 H 7.335341 6.886333 6.353190 5.387848 3.813741 36 H 5.941125 4.879579 2.757084 2.175031 2.211891 37 H 9.279944 9.328471 7.031377 5.733229 5.865832 38 H 11.216624 10.979266 8.587118 7.387931 7.377892 39 H 13.423208 12.993632 10.617194 9.476255 9.294506 40 H 12.358133 11.375093 9.326919 8.418768 7.829981 41 H 9.895111 8.986662 6.909122 5.948401 5.393190 42 H 4.146803 2.666886 1.086033 2.177919 2.916979 43 H 3.904072 3.176389 1.092792 2.119450 3.567901 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412412 1.445836 0.000000 19 C 2.785158 2.390184 1.354043 0.000000 20 C 2.439422 2.727577 2.345787 1.339293 0.000000 21 C 2.639333 3.742491 4.076549 3.661185 2.644250 22 C 3.098929 4.148781 4.668490 4.602316 3.857247 23 C 4.749277 5.610002 6.343150 6.641903 6.123303 24 C 4.811464 5.548317 5.976866 6.152826 5.719985 25 C 6.044080 6.595317 6.831903 7.030311 6.759880 26 C 7.159067 7.710148 8.056166 8.351622 8.087653 27 C 8.345734 8.784931 8.996563 9.293373 9.131904 28 C 8.575788 8.896954 8.881739 9.098102 9.044289 29 C 7.679960 7.960509 7.796719 7.909603 7.886585 30 C 6.373482 6.759517 6.696030 6.786247 6.657028 31 C 9.930721 10.175172 10.074521 10.294395 10.315653 32 H 5.543366 6.167356 6.856827 6.517669 5.702979 33 H 5.509634 6.108014 5.995095 4.913856 3.917729 34 H 1.082046 2.112297 3.396601 3.867128 3.430177 35 H 3.310427 2.180535 1.088826 2.160923 3.326601 36 H 3.477929 4.396253 4.395628 3.717387 2.708299 37 H 5.579896 6.385904 7.206001 7.610239 7.134800 38 H 7.260395 7.901125 8.426707 8.776821 8.433023 39 H 9.229928 9.678714 9.961228 10.309159 10.139811 40 H 8.139018 8.315927 7.965593 8.001946 8.075433 41 H 5.783580 6.130208 5.912252 5.876727 5.767444 42 H 4.309695 5.251590 5.279841 4.283525 2.976638 43 H 4.675596 5.871661 6.293831 5.559926 4.225012 21 22 23 24 25 21 C 0.000000 22 C 1.477312 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612453 2.217095 1.367520 0.000000 25 C 4.864768 3.588824 2.539612 1.475932 0.000000 26 C 6.094326 4.721421 3.027933 2.508403 1.400689 27 C 7.280013 5.974052 4.409328 3.779566 2.421930 28 C 7.451479 6.309361 5.209214 4.270198 2.794395 29 C 6.492179 5.521662 4.950935 3.765441 2.422108 30 C 5.132491 4.136817 3.768977 2.486358 1.400123 31 C 8.829312 7.726975 6.619991 5.705067 4.229279 32 H 6.294359 7.318615 9.048190 9.453394 10.878709 33 H 5.001405 6.454767 8.791459 8.601528 9.777395 34 H 2.953083 3.062793 4.298946 4.664106 5.989132 35 H 4.927749 5.331562 6.760927 6.310319 6.977223 36 H 1.085129 2.130256 4.480421 3.913876 4.952713 37 H 4.931726 3.482766 1.080097 2.211504 2.943684 38 H 6.289440 4.841103 2.736500 2.738311 2.162893 39 H 8.220906 6.865417 5.070136 4.653111 3.404466 40 H 6.952828 6.157224 5.890385 4.632796 3.404773 41 H 4.483719 3.744039 4.036239 2.679314 2.147791 42 H 2.759108 4.154203 6.485965 6.218717 7.372021 43 H 3.083933 4.120990 6.096800 6.160421 7.451849 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788620 2.426197 1.399285 0.000000 30 C 2.413388 2.788300 2.407811 1.385971 0.000000 31 C 3.719573 2.453670 1.434885 2.453926 3.720036 32 H 11.912179 13.227321 13.597910 12.712778 11.340494 33 H 11.050077 12.174194 12.166945 11.030348 9.782486 34 H 6.959541 8.219195 8.623452 7.872517 6.547359 35 H 8.154318 8.974521 8.768483 7.693869 6.725648 36 H 6.256177 7.325953 7.326880 6.256297 4.968505 37 H 2.921706 4.252074 5.282774 5.304680 4.305355 38 H 1.084236 2.130903 3.384548 3.872698 3.402243 39 H 2.146556 1.083912 2.157727 3.408184 3.872198 40 H 3.872651 3.408347 2.157133 1.084037 2.147401 41 H 3.392901 3.871564 3.392106 2.144328 1.083297 42 H 8.614279 9.736276 9.782154 8.713991 7.446018 43 H 8.520846 9.748868 10.031515 9.148007 7.830161 31 32 33 34 35 31 C 0.000000 32 H 15.005066 0.000000 33 H 13.455152 4.167122 0.000000 34 H 10.009870 5.501746 6.078904 0.000000 35 H 9.871136 7.869044 6.989052 4.191399 0.000000 36 H 8.644586 6.864034 4.862297 3.962520 5.183436 37 H 6.622117 9.745021 9.769913 5.003827 7.564148 38 H 4.582541 11.781031 11.258058 6.901360 8.593549 39 H 2.675729 14.044698 13.147205 9.022923 9.925928 40 H 2.676287 13.174698 11.215327 8.455485 7.785679 41 H 4.595490 10.705865 8.909479 6.112999 5.973031 42 H 11.090473 5.195916 2.573481 4.785736 6.274846 43 H 11.395910 4.810435 3.531460 4.753186 7.328267 36 37 38 39 40 36 H 0.000000 37 H 5.552371 0.000000 38 H 6.594015 2.277228 0.000000 39 H 8.315429 4.704854 2.453470 0.000000 40 H 6.586908 6.322563 4.956701 4.303558 0.000000 41 H 4.190163 4.777929 4.296510 4.955464 2.475089 42 H 2.491935 7.491298 8.827108 10.691345 8.992695 43 H 3.229427 6.972564 8.523941 10.600421 9.604923 41 42 43 41 H 0.000000 42 H 6.652517 0.000000 43 H 7.230537 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258316 0.0643731 0.0619958 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2727249121 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2385718261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2484 2451. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3194 3077. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464438 A.U. after 11 cycles NFock= 11 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 0.000023165 -0.000000949 -0.000017187 2 9 -0.000003473 -0.000002769 -0.000001653 3 9 0.000000873 0.000001768 -0.000001066 4 8 0.000006125 -0.000000930 -0.000005422 5 1 -0.000000743 0.000002827 0.000001106 6 7 -0.000000595 0.000001997 -0.000001053 7 7 -0.000003968 0.000005634 -0.000001411 8 7 0.000003635 -0.000001782 -0.000000974 9 7 -0.000004366 -0.000007079 -0.000001725 10 7 -0.008293594 0.011921711 0.026487577 11 6 0.000000620 0.000002120 -0.000000400 12 6 0.000003743 -0.000001118 0.000000752 13 6 -0.000000266 -0.000000319 0.000004765 14 6 -0.000011661 -0.000000232 -0.000010401 15 6 -0.000002948 0.000016752 0.000009392 16 6 0.000003840 -0.000001355 -0.000003303 17 6 0.000002677 0.000001488 -0.000000547 18 6 -0.000003030 -0.000002735 -0.000000899 19 6 -0.000001975 0.000003980 -0.000001096 20 6 -0.000002341 -0.000007167 0.000000223 21 6 0.000010779 -0.000012133 0.000000655 22 6 -0.000003044 -0.000014919 -0.000022811 23 6 -0.000002048 0.000018726 0.000003810 24 6 -0.000003997 -0.000023282 -0.000006950 25 6 -0.000019395 0.000030223 0.000066276 26 6 0.000055237 -0.000000230 -0.000112696 27 6 0.000038422 0.000321785 0.000048285 28 6 0.000205751 -0.000292436 -0.000654173 29 6 -0.000129249 -0.000200367 0.000232824 30 6 0.000005948 -0.000086898 -0.000085426 31 6 0.008114878 -0.011670397 -0.025920748 32 1 0.000001001 0.000001380 -0.000000189 33 1 -0.000000581 0.000002251 0.000000064 34 1 -0.000000111 0.000000119 0.000005311 35 1 -0.000001781 -0.000001344 0.000001385 36 1 0.000007586 -0.000005223 0.000000076 37 1 0.000000986 0.000002779 -0.000000290 38 1 0.000006666 -0.000010748 -0.000014462 39 1 -0.000003179 -0.000005056 0.000009361 40 1 -0.000001463 0.000008686 0.000004928 41 1 0.000002895 -0.000006774 -0.000011263 42 1 -0.000005913 0.000005368 -0.000003008 43 1 0.000004893 0.000006648 0.000002362 ------------------------------------------------------------------- Cartesian Forces: Max 0.026487577 RMS 0.003722186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208054 RMS 0.001967026 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 -- RFO/linear search Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R25 2.99868 0.00000 0.00000 0.00001 0.00001 2.99868 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73223 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92392 0.00001 0.00000 0.00001 0.00001 1.92393 A16 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00357 0.00000 0.00000 0.00000 0.00000 2.00357 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11379 -0.00000 0.00000 -0.00000 -0.00000 2.11379 A26 2.02322 0.00000 0.00000 0.00000 0.00000 2.02323 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A30 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11428 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A47 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A48 1.94704 -0.00000 0.00000 -0.00000 -0.00000 1.94704 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19520 0.00001 0.00000 0.00002 0.00002 2.19521 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13238 -0.00000 0.00000 -0.00000 -0.00000 3.13238 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D5 -0.84849 -0.00000 0.00000 -0.00000 -0.00000 -0.84849 D6 1.67868 -0.00000 0.00000 -0.00000 -0.00000 1.67868 D7 2.90059 0.00000 0.00000 0.00000 0.00000 2.90059 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11747 -0.00000 0.00000 -0.00000 -0.00000 3.11747 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11916 0.00000 0.00000 0.00000 0.00000 -3.11916 D19 0.02078 0.00000 0.00000 0.00000 0.00000 0.02078 D20 -0.84255 0.00000 0.00000 0.00001 0.00001 -0.84255 D21 -2.99701 0.00000 0.00000 0.00001 0.00001 -2.99700 D22 1.21326 0.00001 0.00000 0.00001 0.00001 1.21327 D23 2.27008 0.00000 0.00000 0.00000 0.00000 2.27009 D24 0.11563 0.00000 0.00000 0.00001 0.00001 0.11563 D25 -1.95729 0.00000 0.00000 0.00001 0.00001 -1.95728 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17849 -0.00000 0.00000 -0.00000 -0.00000 1.17849 D31 -1.30548 -0.00000 0.00000 -0.00000 -0.00000 -1.30548 D32 -2.61145 -0.00000 0.00000 -0.00000 -0.00000 -2.61145 D33 -2.99300 -0.00000 0.00000 -0.00000 -0.00000 -2.99300 D34 0.80622 -0.00000 0.00000 -0.00000 -0.00000 0.80622 D35 -0.49975 -0.00000 0.00000 -0.00000 -0.00000 -0.49975 D36 -0.89589 -0.00000 0.00000 -0.00000 -0.00000 -0.89590 D37 2.90333 -0.00000 0.00000 -0.00000 -0.00000 2.90332 D38 1.59735 -0.00000 0.00000 -0.00000 -0.00000 1.59735 D39 -0.03290 0.00000 0.00000 0.00001 0.00001 -0.03289 D40 -2.58414 0.00000 0.00000 0.00001 0.00001 -2.58413 D41 2.44135 0.00000 0.00000 0.00000 0.00000 2.44135 D42 -0.10990 0.00000 0.00000 0.00001 0.00001 -0.10989 D43 0.08217 -0.00000 0.00000 -0.00000 -0.00000 0.08217 D44 2.67904 -0.00000 0.00000 -0.00000 -0.00000 2.67904 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87289 0.00000 0.00000 0.00000 0.00000 -2.87288 D48 0.28471 0.00000 0.00000 0.00001 0.00001 0.28472 D49 -0.25167 -0.00000 0.00000 -0.00000 -0.00000 -0.25167 D50 2.90593 0.00000 0.00000 0.00000 0.00000 2.90593 D51 2.31278 0.00000 0.00000 0.00000 0.00000 2.31279 D52 -0.81280 0.00000 0.00000 0.00000 0.00000 -0.81280 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 -2.55519 0.00000 0.00000 0.00000 0.00000 -2.55519 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.23753 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28064 -0.00000 0.00000 -0.00000 -0.00000 2.28064 D62 -0.05611 0.00000 0.00000 0.00000 0.00000 -0.05611 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D66 2.91809 -0.00000 0.00000 -0.00000 -0.00000 2.91809 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45768 0.00000 0.00000 0.00000 0.00000 0.45768 D69 0.48158 0.00000 0.00000 0.00000 0.00000 0.48158 D70 -2.49323 0.00000 0.00000 0.00000 0.00000 -2.49323 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71500 -0.00000 0.00000 -0.00000 -0.00000 2.71500 D73 2.79699 -0.00000 0.00000 -0.00000 -0.00000 2.79699 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05449 0.00001 0.00000 0.00001 0.00001 -0.05448 D76 3.07050 0.00001 0.00000 0.00001 0.00001 3.07051 D77 1.28279 0.00001 0.00000 0.00002 0.00002 1.28281 D78 -1.87540 0.00001 0.00000 0.00002 0.00002 -1.87538 D79 -2.67219 0.00001 0.00000 0.00001 0.00001 -2.67217 D80 0.45281 0.00001 0.00000 0.00001 0.00001 0.45282 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00734 D82 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D83 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12270 D84 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D85 -2.95891 0.00001 0.00000 0.00002 0.00002 -2.95889 D86 0.18329 0.00001 0.00000 0.00002 0.00002 0.18331 D87 0.19287 0.00001 0.00000 0.00002 0.00002 0.19289 D88 -2.94811 0.00001 0.00000 0.00002 0.00002 -2.94809 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D92 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12520 -0.00000 0.00000 -0.00000 -0.00000 3.12520 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044159 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724672 5.242171 7.313084 2 9 0 -1.079837 8.009593 3.877919 3 9 0 3.941755 9.709656 4.071899 4 8 0 3.115487 5.632550 4.850978 5 1 0 3.284488 5.417851 3.911894 6 7 0 5.204244 7.490563 0.928724 7 7 0 4.350896 6.050449 2.435178 8 7 0 4.957298 7.086228 3.063207 9 7 0 2.066716 7.504953 8.474214 10 7 0 -0.538684 9.415873 15.389844 11 6 0 4.522991 6.341922 1.158373 12 6 0 5.455049 7.932072 2.150657 13 6 0 4.961169 7.155315 4.514486 14 6 0 3.563097 6.916609 5.055100 15 6 0 2.448913 8.029776 4.954568 16 6 0 1.092721 7.556476 4.614705 17 6 0 0.153366 8.430456 4.204310 18 6 0 0.393629 9.849384 4.343448 19 6 0 1.682798 10.263154 4.326939 20 6 0 2.691151 9.393685 4.471719 21 6 0 3.118103 7.538472 6.306918 22 6 0 2.336949 6.872250 7.369188 23 6 0 1.065039 5.466305 8.879268 24 6 0 1.345187 6.720679 9.346350 25 6 0 0.942811 7.281978 10.650789 26 6 0 0.402313 6.471932 11.657464 27 6 0 0.018618 7.014143 12.873388 28 6 0 0.177766 8.386009 13.101296 29 6 0 0.723108 9.205132 12.106774 30 6 0 1.101176 8.651698 10.893523 31 6 0 -0.216208 8.952420 14.360058 32 1 0 4.144196 5.702669 0.374281 33 1 0 5.979559 8.837533 2.416086 34 1 0 0.857314 6.504912 4.712781 35 1 0 -0.447678 10.486679 4.611031 36 1 0 3.762637 8.312013 6.711536 37 1 0 0.507049 4.674192 9.356562 38 1 0 0.286853 5.405098 11.502154 39 1 0 -0.397684 6.379617 13.647309 40 1 0 0.847022 10.267155 12.285400 41 1 0 1.523755 9.280027 10.118815 42 1 0 5.360823 8.121190 4.809155 43 1 0 5.604372 6.365157 4.909627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227261 0.000000 3 F 5.948038 5.305114 0.000000 4 O 2.854598 4.919139 4.232313 0.000000 5 H 3.745929 5.075984 4.344789 0.978026 0.000000 6 N 7.610699 6.961094 4.049420 4.816554 4.108637 7 N 5.598601 5.950850 4.029399 2.745353 1.928236 8 N 5.649059 6.161442 2.988505 2.949842 2.510387 9 N 2.566203 5.592976 5.268479 4.211135 5.162725 10 N 9.368918 11.610120 12.176064 11.778549 12.741435 11 C 6.849855 6.447383 4.490891 4.014923 3.157479 12 C 6.913893 6.759747 3.023414 4.248891 3.759600 13 C 4.686916 6.134229 2.785632 2.416315 2.488605 14 C 3.358874 4.912963 2.985160 1.375073 1.905471 15 C 3.722615 3.689399 2.414473 2.490330 2.933856 16 C 3.610626 2.338414 3.612177 2.801589 3.141895 17 C 4.722144 1.343297 4.000722 4.125605 4.354908 18 C 5.640640 2.402633 3.561245 5.044580 5.308652 19 C 5.842010 3.593370 2.339721 4.875419 5.120023 20 C 5.122744 4.060623 1.350446 3.803949 4.058658 21 C 2.868277 4.872853 3.223004 2.398397 3.203257 22 C 1.742179 5.015669 4.636636 2.912793 3.868590 23 C 1.714143 6.006855 7.027967 4.523174 5.440874 24 C 2.542472 6.119296 6.595149 4.952410 5.915367 25 C 3.989034 7.105793 7.626866 6.409286 7.373678 26 C 4.704741 8.067372 8.975038 7.375238 8.331380 27 C 6.080089 9.116796 10.006148 8.709676 9.670700 28 C 6.766095 9.316326 9.871660 9.180387 10.144299 29 C 6.299813 8.508464 8.670262 8.434062 9.384041 30 C 4.983288 7.374810 7.464766 7.048763 7.997985 31 C 8.197122 10.559830 11.122422 10.608692 11.572044 32 H 7.362957 6.699844 5.456126 4.593906 3.651701 33 H 7.416959 7.256550 2.766760 4.939992 4.603811 34 H 3.018012 2.591065 4.493873 2.424760 2.777462 35 H 6.286896 2.659517 4.490161 6.026300 6.333314 36 H 3.733509 5.618754 2.992186 3.325658 4.054972 37 H 2.445610 6.607468 8.067265 5.293646 6.157240 38 H 4.431949 8.171914 9.332535 7.231255 8.160761 39 H 6.776473 9.927897 11.027619 9.501365 10.452832 40 H 7.123529 8.916003 8.794873 9.049649 9.978608 41 H 4.921054 6.880514 6.526600 6.602106 7.519472 42 H 5.270674 6.508591 2.254002 3.352105 3.524810 43 H 4.699976 6.960405 3.827761 2.595130 2.697169 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171824 6.618385 6.148967 0.000000 10 N 15.678394 14.249823 13.695950 7.633195 0.000000 11 C 1.355071 1.320910 2.090695 7.804323 15.414426 12 C 1.323236 2.200139 1.340132 7.186835 14.608305 13 C 3.609594 2.432424 1.452928 4.917271 12.394835 14 C 4.477697 2.869644 2.437254 3.778312 11.396397 15 C 4.908159 3.725937 3.280172 3.579025 10.942668 16 C 5.522267 4.199305 4.190852 3.980845 11.055427 17 C 6.092966 5.139408 5.117307 4.769649 11.250163 18 C 6.353456 5.808043 5.486449 5.035753 11.094143 19 C 5.624564 5.333329 4.734156 4.995494 11.315509 20 C 4.742396 4.251997 3.527561 4.469586 11.385859 21 C 5.768818 4.327166 3.756172 2.409089 9.969768 22 C 7.076954 5.392198 5.045145 1.301699 8.892143 23 C 9.189222 7.257023 7.183342 2.307273 7.781942 24 C 9.292011 7.566228 7.256642 1.377066 6.880179 25 C 10.617055 8.979308 8.586374 2.459747 5.404348 26 C 11.798390 10.040893 9.746102 3.737706 4.845918 27 C 13.030452 11.342556 10.983415 4.877328 3.522988 28 C 13.199956 11.689138 11.193596 5.074868 2.609861 29 C 12.164256 10.800585 10.208047 4.229821 3.523505 30 C 10.838848 9.427130 8.867594 2.846111 4.846649 31 C 14.557440 13.095139 12.564501 6.476887 1.174410 32 H 2.151203 2.100231 3.131405 8.554126 16.161200 33 H 2.151206 3.228118 2.128580 7.333964 14.530670 34 H 5.846914 4.195132 4.457454 4.075673 11.154469 35 H 7.381079 6.887727 6.570586 5.489722 10.832254 36 H 6.016139 4.873189 4.029897 2.575758 9.748482 37 H 10.051071 8.035845 8.076444 3.350269 7.744520 38 H 11.845983 9.957057 9.790560 4.092153 5.646411 39 H 13.941959 12.180692 11.882691 5.839569 3.503592 40 H 12.476737 11.273182 10.585911 4.862361 3.504630 41 H 10.060117 8.801204 8.147612 2.480002 5.661789 42 H 3.934457 3.308125 2.069375 4.966241 12.183241 43 H 4.156227 2.791620 2.085165 5.149798 12.525133 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480963 2.536721 0.000000 14 C 4.054152 3.611985 1.517844 0.000000 15 C 4.643463 4.111972 2.696254 1.578180 0.000000 16 C 5.018778 5.024192 3.890484 2.589620 1.476068 17 C 5.721305 5.707338 4.983690 3.826466 2.448054 18 C 6.284793 5.839725 5.305628 4.376430 2.812229 19 C 5.786413 4.939638 4.521234 3.907058 2.443118 20 C 4.862834 3.893940 3.188277 2.690079 1.466993 21 C 5.469275 4.784427 2.599330 1.466895 1.586835 22 C 6.605623 6.170805 3.887928 2.619238 2.680073 23 C 8.505079 8.403951 6.089656 4.792487 4.887716 24 C 8.791182 8.374749 6.050715 4.834495 4.713777 25 C 10.188590 9.645473 7.336038 6.189598 5.939232 26 C 11.279531 10.864691 8.501313 7.333451 7.179434 27 C 12.569122 12.057127 9.711847 8.584781 8.345391 28 C 12.872168 12.164385 9.906002 8.852168 8.464880 29 C 11.937528 11.096675 8.933406 7.939079 7.450766 30 C 10.574358 9.793455 7.604658 6.569533 6.121631 31 C 14.267418 13.500879 11.268101 10.247434 9.819235 32 H 1.080246 3.137529 4.463062 4.870462 5.410032 33 H 3.151429 1.079548 2.875806 4.061236 4.422875 34 H 5.108579 5.453479 4.159804 2.758249 2.217400 35 H 7.335353 6.886337 6.353183 5.387848 3.813742 36 H 5.941130 4.879573 2.757075 2.175029 2.211891 37 H 9.280055 9.328533 7.031419 5.733274 5.865862 38 H 11.216787 10.979359 8.587199 7.388026 7.377961 39 H 13.423413 12.993752 10.617320 9.476402 9.294616 40 H 12.358436 11.375392 9.327211 8.419054 7.830263 41 H 9.895322 8.986856 6.909321 5.948602 5.393375 42 H 4.146802 2.666881 1.086033 2.177917 2.916971 43 H 3.904079 3.176386 1.092792 2.119450 3.567898 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412413 1.445836 0.000000 19 C 2.785158 2.390184 1.354044 0.000000 20 C 2.439418 2.727576 2.345789 1.339296 0.000000 21 C 2.639334 3.742495 4.076554 3.661190 2.644251 22 C 3.098942 4.148794 4.668503 4.602328 3.857255 23 C 4.749324 5.610043 6.343173 6.641919 6.123320 24 C 4.811523 5.548365 5.976896 6.152853 5.720018 25 C 6.044181 6.595401 6.831963 7.030367 6.759948 26 C 7.159145 7.710208 8.056183 8.351623 8.087667 27 C 8.345877 8.785045 8.996616 9.293404 9.131960 28 C 8.575984 8.897131 8.881890 9.098249 9.044453 29 C 7.680219 7.960758 7.796976 7.909882 7.886876 30 C 6.373628 6.759650 6.696160 6.786391 6.657187 31 C 9.931458 10.175866 10.075163 10.295034 10.316332 32 H 5.543402 6.167387 6.856842 6.517669 5.702976 33 H 5.509648 6.108026 5.995097 4.913849 3.917724 34 H 1.082046 2.112299 3.396602 3.867128 3.430172 35 H 3.310428 2.180534 1.088826 2.160925 3.326604 36 H 3.477929 4.396254 4.395630 3.717390 2.708298 37 H 5.579944 6.385947 7.206024 7.610255 7.134816 38 H 7.260495 7.901211 8.426751 8.776848 8.433059 39 H 9.230072 9.678835 9.961290 10.309198 10.139870 40 H 8.139270 8.316168 7.965846 8.002227 8.075728 41 H 5.783739 6.130344 5.912379 5.876875 5.767619 42 H 4.309688 5.251580 5.279825 4.283505 2.976618 43 H 4.675598 5.871660 6.293825 5.559914 4.224997 21 22 23 24 25 21 C 0.000000 22 C 1.477318 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612501 2.217146 1.367517 0.000000 25 C 4.864863 3.588928 2.539664 1.475982 0.000000 26 C 6.094371 4.721481 3.028013 2.508413 1.400610 27 C 7.280127 5.974195 4.409511 3.779669 2.421944 28 C 7.451676 6.309564 5.209361 4.270342 2.794488 29 C 6.492463 5.521914 4.951013 3.765558 2.422123 30 C 5.132661 4.136968 3.768986 2.486387 1.400046 31 C 8.830059 7.727741 6.620699 5.705777 4.229939 32 H 6.294381 7.318660 9.048308 9.453508 10.878865 33 H 5.001407 6.454779 8.791497 8.601572 9.777470 34 H 2.953081 3.062801 4.299008 4.664175 5.989246 35 H 4.927754 5.331573 6.760941 6.310338 6.977266 36 H 1.085129 2.130260 4.480418 3.913905 4.952787 37 H 4.931736 3.482764 1.080095 2.211490 2.943716 38 H 6.289493 4.841160 2.736576 2.738304 2.162818 39 H 8.221012 6.865545 5.070297 4.653189 3.404456 40 H 6.953112 6.157468 5.890452 4.632891 3.404763 41 H 4.483918 3.744212 4.036257 2.679338 2.147717 42 H 2.759103 4.154207 6.485984 6.218754 7.372095 43 H 3.083930 4.121000 6.096846 6.160484 7.451956 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788399 2.425785 1.399084 0.000000 30 C 2.413170 2.788078 2.407808 1.386074 0.000000 31 C 3.720135 2.454027 1.435451 2.454275 3.720591 32 H 11.912333 13.227548 13.598154 12.713083 11.340688 33 H 11.050105 12.174265 12.167103 11.030632 9.782643 34 H 6.959650 8.219381 8.623659 7.872758 6.547498 35 H 8.154318 8.974546 8.768615 7.694105 6.725758 36 H 6.256187 7.326019 7.327060 6.256595 4.968679 37 H 2.921813 4.252294 5.282902 5.304693 4.305321 38 H 1.084245 2.131023 3.384522 3.872485 3.402052 39 H 2.146625 1.083921 2.157517 3.407779 3.871985 40 H 3.872439 3.407942 2.156919 1.084046 2.147468 41 H 3.392708 3.871348 3.392071 2.144440 1.083302 42 H 8.614302 9.736352 9.782322 8.714274 7.446178 43 H 8.520923 9.749016 10.031717 9.148285 7.830329 31 32 33 34 35 31 C 0.000000 32 H 15.005864 0.000000 33 H 13.455824 4.167122 0.000000 34 H 10.010629 5.501797 6.078925 0.000000 35 H 9.871730 7.869060 6.989051 4.191399 0.000000 36 H 8.645300 6.864042 4.862284 3.962516 5.183439 37 H 6.622787 9.745151 9.769953 5.003890 7.564164 38 H 4.583032 11.781222 11.258114 6.901492 8.593577 39 H 2.675867 14.044935 13.147280 9.023109 9.925965 40 H 2.676413 13.175001 11.215620 8.455716 7.785909 41 H 4.595970 10.706080 8.909659 6.113150 5.973127 42 H 11.091166 5.195915 2.573473 4.785732 6.274828 43 H 11.396654 4.810444 3.531452 4.753192 7.328261 36 37 38 39 40 36 H 0.000000 37 H 5.552365 0.000000 38 H 6.594031 2.277339 0.000000 39 H 8.315490 4.705054 2.453563 0.000000 40 H 6.587211 6.322572 4.956497 4.303143 0.000000 41 H 4.190369 4.777911 4.296350 4.955257 2.475173 42 H 2.491920 7.491317 8.827149 10.691419 8.992987 43 H 3.229414 6.972610 8.524032 10.600565 9.605207 41 42 43 41 H 0.000000 42 H 6.652705 0.000000 43 H 7.230736 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257500 0.0643162 0.0619432 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4014139685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3672711174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3335 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2706 2504. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452168 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004063 -0.000006669 0.000027482 2 9 0.000003617 -0.000000498 0.000000507 3 9 -0.000004008 -0.000000159 -0.000000214 4 8 0.000001647 0.000000413 0.000003366 5 1 -0.000000516 0.000000230 -0.000002581 6 7 -0.000000016 0.000002380 0.000001016 7 7 -0.000005719 0.000004205 0.000000652 8 7 0.000001388 -0.000001628 0.000001122 9 7 -0.000004838 0.000011834 -0.000002835 10 7 0.009144246 -0.013149688 -0.029211027 11 6 0.000000065 0.000001350 0.000000171 12 6 0.000004491 0.000000475 -0.000000434 13 6 0.000003514 -0.000000819 0.000004259 14 6 -0.000013091 -0.000000460 -0.000018685 15 6 0.000001138 0.000007102 0.000019894 16 6 -0.000002282 -0.000003057 -0.000002550 17 6 -0.000001875 -0.000004475 -0.000003325 18 6 -0.000001059 0.000003037 -0.000000479 19 6 -0.000001759 -0.000007313 -0.000001599 20 6 0.000001132 0.000009530 -0.000001416 21 6 0.000009189 -0.000004761 0.000002000 22 6 -0.000007454 0.000024232 0.000022036 23 6 -0.000006017 -0.000018145 -0.000009652 24 6 0.000010359 0.000022244 0.000009928 25 6 0.000017843 -0.000033842 -0.000074778 26 6 -0.000044526 -0.000005332 0.000130205 27 6 -0.000043784 -0.000357477 -0.000054110 28 6 -0.000227297 0.000319341 0.000721598 29 6 0.000141834 0.000218674 -0.000256206 30 6 -0.000023734 0.000097169 0.000088127 31 6 -0.008950169 0.012864940 0.028586509 32 1 0.000000990 0.000001382 -0.000000026 33 1 -0.000000519 0.000002248 -0.000000121 34 1 -0.000001286 -0.000000095 0.000002925 35 1 -0.000000991 -0.000002084 0.000002212 36 1 0.000006466 -0.000006891 0.000002847 37 1 -0.000000373 -0.000003913 -0.000000920 38 1 -0.000002291 0.000008788 0.000016363 39 1 0.000005873 0.000001803 -0.000010047 40 1 -0.000001899 -0.000011580 -0.000005267 41 1 -0.000003567 0.000006066 0.000013139 42 1 -0.000005431 0.000004602 -0.000002757 43 1 0.000004773 0.000006841 0.000002671 ------------------------------------------------------------------- Cartesian Forces: Max 0.029211027 RMS 0.004104834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313489 RMS 0.002169239 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 -- RFO/linear search Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329776 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05230 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77221 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99868 -0.00001 0.00000 -0.00001 -0.00001 2.99868 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79171 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92393 -0.00001 0.00000 -0.00001 -0.00001 1.92392 A16 1.89050 0.00000 0.00000 0.00000 0.00000 1.89051 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00357 -0.00000 0.00000 -0.00000 -0.00000 2.00357 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11375 0.00000 0.00000 0.00001 0.00001 2.11375 A25 2.11379 0.00000 0.00000 0.00000 0.00000 2.11379 A26 2.02323 -0.00000 0.00000 -0.00001 -0.00001 2.02322 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16540 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07649 -0.00000 0.00000 -0.00000 -0.00000 2.07649 A30 2.09292 0.00000 0.00000 0.00000 0.00000 2.09293 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12873 -0.00001 0.00000 -0.00001 -0.00001 2.12872 A47 1.92575 0.00000 0.00000 0.00000 0.00000 1.92576 A48 1.94704 0.00000 0.00000 0.00000 0.00000 1.94704 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19521 -0.00001 0.00000 -0.00002 -0.00002 2.19520 A51 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24928 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D2 3.13238 -0.00000 0.00000 -0.00000 -0.00000 3.13238 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12364 D5 -0.84849 -0.00000 0.00000 -0.00000 -0.00000 -0.84850 D6 1.67868 0.00000 0.00000 0.00000 0.00000 1.67868 D7 2.90059 -0.00000 0.00000 -0.00000 -0.00000 2.90059 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11747 -0.00000 0.00000 -0.00000 -0.00000 3.11746 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11916 0.00000 0.00000 0.00000 0.00000 -3.11916 D19 0.02078 0.00000 0.00000 0.00000 0.00000 0.02078 D20 -0.84255 0.00001 0.00000 0.00001 0.00001 -0.84254 D21 -2.99700 0.00001 0.00000 0.00001 0.00001 -2.99700 D22 1.21327 0.00000 0.00000 0.00001 0.00001 1.21328 D23 2.27009 0.00000 0.00000 0.00001 0.00001 2.27009 D24 0.11563 0.00000 0.00000 0.00001 0.00001 0.11564 D25 -1.95728 0.00000 0.00000 0.00000 0.00000 -1.95728 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13506 D30 1.17849 -0.00000 0.00000 -0.00000 -0.00000 1.17849 D31 -1.30548 -0.00000 0.00000 -0.00000 -0.00000 -1.30548 D32 -2.61145 -0.00000 0.00000 -0.00000 -0.00000 -2.61146 D33 -2.99300 -0.00000 0.00000 -0.00000 -0.00000 -2.99300 D34 0.80622 -0.00000 0.00000 -0.00001 -0.00001 0.80622 D35 -0.49975 -0.00000 0.00000 -0.00000 -0.00000 -0.49976 D36 -0.89590 -0.00000 0.00000 -0.00000 -0.00000 -0.89590 D37 2.90332 -0.00000 0.00000 -0.00000 -0.00000 2.90332 D38 1.59735 -0.00000 0.00000 -0.00000 -0.00000 1.59734 D39 -0.03289 -0.00000 0.00000 -0.00000 -0.00000 -0.03289 D40 -2.58413 -0.00000 0.00000 -0.00000 -0.00000 -2.58413 D41 2.44135 0.00000 0.00000 0.00000 0.00000 2.44135 D42 -0.10989 0.00000 0.00000 0.00000 0.00000 -0.10989 D43 0.08217 -0.00000 0.00000 -0.00000 -0.00000 0.08216 D44 2.67904 -0.00000 0.00000 -0.00000 -0.00000 2.67903 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39979 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87288 0.00000 0.00000 0.00000 0.00000 -2.87288 D48 0.28472 0.00000 0.00000 0.00000 0.00000 0.28472 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90593 0.00000 0.00000 0.00000 0.00000 2.90594 D51 2.31279 0.00000 0.00000 0.00000 0.00000 2.31279 D52 -0.81280 0.00000 0.00000 0.00000 0.00000 -0.81279 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01617 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 -2.55519 0.00000 0.00000 0.00000 0.00000 -2.55519 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06716 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28064 0.00000 0.00000 0.00001 0.00001 2.28065 D62 -0.05611 0.00000 0.00000 0.00000 0.00000 -0.05611 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D66 2.91809 -0.00000 0.00000 -0.00000 -0.00000 2.91808 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45768 0.00000 0.00000 0.00000 0.00000 0.45768 D69 0.48158 0.00000 0.00000 0.00000 0.00000 0.48158 D70 -2.49323 0.00000 0.00000 0.00000 0.00000 -2.49323 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71500 -0.00000 0.00000 -0.00000 -0.00000 2.71500 D73 2.79699 -0.00000 0.00000 -0.00000 -0.00000 2.79698 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05448 0.00001 0.00000 0.00002 0.00002 -0.05446 D76 3.07051 0.00001 0.00000 0.00002 0.00002 3.07053 D77 1.28281 0.00001 0.00000 0.00001 0.00001 1.28282 D78 -1.87538 0.00001 0.00000 0.00001 0.00001 -1.87537 D79 -2.67217 0.00001 0.00000 0.00002 0.00002 -2.67216 D80 0.45282 0.00001 0.00000 0.00002 0.00002 0.45283 D81 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D83 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D84 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D85 -2.95889 0.00001 0.00000 0.00001 0.00001 -2.95888 D86 0.18331 0.00001 0.00000 0.00001 0.00001 0.18332 D87 0.19289 0.00001 0.00000 0.00001 0.00001 0.19290 D88 -2.94809 0.00001 0.00000 0.00001 0.00001 -2.94808 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D92 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12520 0.00000 0.00000 0.00000 0.00000 3.12520 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044213 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724522 5.242485 7.313829 2 9 0 -1.080025 8.009714 3.878568 3 9 0 3.941576 9.709758 4.072355 4 8 0 3.115277 5.632706 4.851738 5 1 0 3.284260 5.417934 3.912665 6 7 0 5.203992 7.490384 0.929325 7 7 0 4.350641 6.050406 2.435907 8 7 0 4.957080 7.086220 3.063843 9 7 0 2.066556 7.505348 8.474816 10 7 0 -0.531434 9.405952 15.366448 11 6 0 4.522717 6.341776 1.159077 12 6 0 5.454831 7.931983 2.151218 13 6 0 4.960979 7.155418 4.515114 14 6 0 3.562909 6.916773 5.055761 15 6 0 2.448738 8.029948 4.955167 16 6 0 1.092535 7.556632 4.615356 17 6 0 0.153183 8.430590 4.204911 18 6 0 0.393458 9.849526 4.343947 19 6 0 1.682628 10.263284 4.327391 20 6 0 2.690978 9.393823 4.472217 21 6 0 3.117940 7.538730 6.307538 22 6 0 2.336789 6.872585 7.369849 23 6 0 1.064887 5.466687 8.879975 24 6 0 1.345036 6.721099 9.346965 25 6 0 0.942661 7.282454 10.651323 26 6 0 0.402152 6.472362 11.658065 27 6 0 0.018448 7.014527 12.873887 28 6 0 0.177624 8.386612 13.101669 29 6 0 0.723028 9.205842 12.106984 30 6 0 1.101049 8.652278 10.893896 31 6 0 -0.216207 8.952881 14.359894 32 1 0 4.143891 5.702470 0.375043 33 1 0 5.979368 8.837453 2.416565 34 1 0 0.857120 6.505077 4.713510 35 1 0 -0.447839 10.486846 4.611499 36 1 0 3.762485 8.312291 6.712100 37 1 0 0.506899 4.674598 9.357314 38 1 0 0.286724 5.405528 11.502792 39 1 0 -0.397841 6.380041 13.647836 40 1 0 0.846933 10.267873 12.285516 41 1 0 1.523622 9.280515 10.119118 42 1 0 5.360653 8.121308 4.809705 43 1 0 5.604175 6.365280 4.910306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227242 0.000000 3 F 5.948025 5.305109 0.000000 4 O 2.854534 4.919125 4.232323 0.000000 5 H 3.745861 5.075970 4.344804 0.978028 0.000000 6 N 7.610627 6.961078 4.049439 4.816536 4.108617 7 N 5.598513 5.950823 4.029412 2.745329 1.928212 8 N 5.648997 6.161434 2.988528 2.949832 2.510380 9 N 2.566208 5.592929 5.268471 4.211093 5.162685 10 N 9.341759 11.585413 12.151405 11.751383 12.714281 11 C 6.849767 6.447354 4.490904 4.014899 3.157453 12 C 6.913838 6.759744 3.023441 4.248881 3.759590 13 C 4.686872 6.134228 2.785655 2.416316 2.488610 14 C 3.358836 4.912957 2.985170 1.375074 1.905474 15 C 3.722596 3.689397 2.414474 2.490330 2.933858 16 C 3.610601 2.338410 3.612178 2.801580 3.141888 17 C 4.722127 1.343294 4.000721 4.125596 4.354899 18 C 5.640634 2.402631 3.561241 5.044573 5.308648 19 C 5.842002 3.593365 2.339717 4.875415 5.120023 20 C 5.122734 4.060622 1.350444 3.803954 4.058667 21 C 2.868270 4.872846 3.223008 2.398393 3.203257 22 C 1.742192 5.015648 4.636632 2.912770 3.868569 23 C 1.714117 6.006804 7.027958 4.523091 5.440786 24 C 2.542430 6.119216 6.595120 4.952315 5.915272 25 C 3.988941 7.105658 7.626802 6.409143 7.373536 26 C 4.704641 8.067271 8.975034 7.375104 8.331241 27 C 6.079890 9.116622 10.006106 8.709458 9.670477 28 C 6.765908 9.316078 9.871502 9.180151 10.144063 29 C 6.299645 8.508146 8.669962 8.433787 9.383764 30 C 4.983200 7.374605 7.464601 7.048589 7.997810 31 C 8.196371 10.559068 11.121756 10.607892 11.571245 32 H 7.362858 6.699804 5.456135 4.593878 3.651671 33 H 7.416920 7.256558 2.766795 4.939988 4.603806 34 H 3.017977 2.591060 4.493877 2.424749 2.777452 35 H 6.286896 2.659517 4.490156 6.026291 6.333309 36 H 3.733507 5.618751 2.992197 3.325658 4.054977 37 H 2.445595 6.607419 8.067257 5.293565 6.157149 38 H 4.431846 8.171816 9.332509 7.231103 8.160600 39 H 6.776290 9.927729 11.027574 9.501151 10.452611 40 H 7.123367 8.915673 8.794562 9.049377 9.978332 41 H 4.920944 6.880288 6.526414 6.601907 7.519271 42 H 5.270645 6.508595 2.254027 3.352107 3.524815 43 H 4.699925 6.960401 3.827785 2.595132 2.697176 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354615 0.000000 9 N 8.171791 6.618332 6.148937 0.000000 10 N 15.652317 14.222982 13.669639 7.606342 0.000000 11 C 1.355072 1.320910 2.090694 7.804272 15.387755 12 C 1.323236 2.200140 1.340132 7.186816 14.582532 13 C 3.609591 2.432420 1.452925 4.917253 12.368627 14 C 4.477684 2.869625 2.437245 3.778284 11.369693 15 C 4.908152 3.725922 3.280169 3.578994 10.916482 16 C 5.522254 4.199281 4.190846 3.980801 11.029199 17 C 6.092957 5.139388 5.117304 4.769608 11.224969 18 C 6.353458 5.808031 5.486454 5.035723 11.070126 19 C 5.624574 5.333324 4.734166 4.995472 11.291495 20 C 4.742405 4.251997 3.527573 4.469568 11.360825 21 C 5.768807 4.327145 3.756163 2.409069 9.943253 22 C 7.076926 5.392157 5.045122 1.301679 8.865114 23 C 9.189144 7.256921 7.183275 2.307299 7.755023 24 C 9.291932 7.566122 7.256569 1.377055 6.853010 25 C 10.616940 8.979160 8.586263 2.459675 5.377230 26 C 11.798300 10.040757 9.746017 3.737696 4.819713 27 C 13.030306 11.342347 10.983269 4.877240 3.497734 28 C 13.199756 11.688900 11.193398 5.074688 2.582836 29 C 12.163959 10.800281 10.207762 4.229585 3.498260 30 C 10.838672 9.426938 8.867426 2.845980 4.820450 31 C 14.556704 13.094347 12.563761 6.476148 1.147951 32 H 2.151204 2.100231 3.131404 8.554065 16.134332 33 H 2.151206 3.228120 2.128581 7.333963 14.505626 34 H 5.846895 4.195102 4.457443 4.075623 11.127814 35 H 7.381083 6.887715 6.570590 5.489693 10.809452 36 H 6.016142 4.873179 4.029899 2.575753 9.722735 37 H 10.050987 8.035737 8.076374 3.350296 7.718389 38 H 11.845858 9.956891 9.790445 4.092149 5.621442 39 H 13.941805 12.180480 11.882541 5.839495 3.482471 40 H 12.476437 11.272879 10.585626 4.862146 3.483524 41 H 10.059920 8.800986 8.147421 2.479864 5.636795 42 H 3.934458 3.308123 2.069375 4.966238 12.157788 43 H 4.156226 2.791620 2.085165 5.149781 12.498892 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480959 2.536720 0.000000 14 C 4.054134 3.611979 1.517844 0.000000 15 C 4.643449 4.111973 2.696258 1.578181 0.000000 16 C 5.018753 5.024190 3.890486 2.589619 1.476071 17 C 5.721283 5.707341 4.983693 3.826463 2.448055 18 C 6.284782 5.839738 5.305636 4.376430 2.812229 19 C 5.786410 4.939657 4.521245 3.907059 2.443116 20 C 4.862834 3.893957 3.188292 2.690086 1.466996 21 C 5.469255 4.784424 2.599328 1.466893 1.586831 22 C 6.605583 6.170788 3.887915 2.619223 2.680058 23 C 8.504977 8.403895 6.089610 4.792439 4.887685 24 C 8.791078 8.374690 6.050658 4.834427 4.713717 25 C 10.188445 9.645380 7.335944 6.189486 5.939125 26 C 11.279400 10.864631 8.501248 7.333369 7.179375 27 C 12.568922 12.057015 9.711722 8.584629 8.345269 28 C 12.871934 12.164209 9.905819 8.851961 8.464671 29 C 11.937219 11.096394 8.933138 7.938798 7.450456 30 C 10.574164 9.793297 7.604506 6.569365 6.121443 31 C 14.266634 13.500173 11.267378 10.246675 9.818483 32 H 1.080246 3.137529 4.463058 4.870441 5.410013 33 H 3.151430 1.079548 2.875807 4.061236 4.422885 34 H 5.108548 5.453471 4.159803 2.758247 2.217403 35 H 7.335343 6.886351 6.353190 5.387847 3.813740 36 H 5.941123 4.879581 2.757080 2.175031 2.211891 37 H 9.279945 9.328473 7.031372 5.733229 5.865834 38 H 11.216623 10.979264 8.587107 7.387927 7.377891 39 H 13.423206 12.993634 10.617192 9.476254 9.294498 40 H 12.358126 11.375109 9.326945 8.418774 7.829949 41 H 9.895104 8.986677 6.909147 5.948407 5.393157 42 H 4.146801 2.666884 1.086033 2.177919 2.916977 43 H 3.904078 3.176386 1.092792 2.119450 3.567901 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412412 1.445837 0.000000 19 C 2.785157 2.390183 1.354042 0.000000 20 C 2.439422 2.727578 2.345787 1.339293 0.000000 21 C 2.639330 3.742491 4.076551 3.661188 2.644252 22 C 3.098922 4.148776 4.668489 4.602316 3.857248 23 C 4.749275 5.610004 6.343157 6.641909 6.123308 24 C 4.811444 5.548296 5.976850 6.152817 5.719981 25 C 6.044050 6.595280 6.831872 7.030292 6.759870 26 C 7.159052 7.710132 8.056154 8.351616 8.087649 27 C 8.345710 8.784903 8.996539 9.293358 9.131896 28 C 8.575747 8.896900 8.881688 9.098070 9.044272 29 C 7.679904 7.960433 7.796646 7.909557 7.886560 30 C 6.373428 6.759446 6.695963 6.786204 6.657006 31 C 9.930677 10.175112 10.074465 10.294359 10.315634 32 H 5.543369 6.167356 6.856823 6.517660 5.702972 33 H 5.509656 6.108040 5.995122 4.913880 3.917749 34 H 1.082046 2.112297 3.396601 3.867127 3.430177 35 H 3.310426 2.180535 1.088826 2.160923 3.326601 36 H 3.477929 4.396255 4.395632 3.717394 2.708305 37 H 5.579898 6.385910 7.206011 7.610248 7.134807 38 H 7.260396 7.901132 8.426717 8.776828 8.433025 39 H 9.229913 9.678699 9.961216 10.309152 10.139806 40 H 8.138950 8.315833 7.965499 8.001885 8.075401 41 H 5.783511 6.130115 5.912160 5.876667 5.767412 42 H 4.309694 5.251588 5.279839 4.283521 2.976635 43 H 4.675597 5.871661 6.293831 5.559924 4.225011 21 22 23 24 25 21 C 0.000000 22 C 1.477312 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612454 2.217095 1.367520 0.000000 25 C 4.864769 3.588824 2.539611 1.475932 0.000000 26 C 6.094323 4.721419 3.027934 2.508403 1.400689 27 C 7.280012 5.974051 4.409328 3.779565 2.421930 28 C 7.451481 6.309360 5.209213 4.270197 2.794394 29 C 6.492183 5.521663 4.950933 3.765441 2.422108 30 C 5.132496 4.136819 3.768975 2.486358 1.400123 31 C 8.829314 7.726975 6.619990 5.705067 4.229279 32 H 6.294357 7.318613 9.048189 9.453390 10.878702 33 H 5.001412 6.454774 8.791464 8.601536 9.777406 34 H 2.953078 3.062779 4.298936 4.664079 5.989095 35 H 4.927750 5.331560 6.760934 6.310300 6.977184 36 H 1.085129 2.130258 4.480421 3.913881 4.952721 37 H 4.931726 3.482766 1.080097 2.211504 2.943682 38 H 6.289435 4.841099 2.736503 2.738310 2.162893 39 H 8.220903 6.865415 5.070137 4.653110 3.404466 40 H 6.952835 6.157227 5.890382 4.632796 3.404773 41 H 4.483726 3.744042 4.036235 2.679314 2.147791 42 H 2.759106 4.154203 6.485962 6.218721 7.372030 43 H 3.083928 4.120986 6.096792 6.160424 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788620 2.426197 1.399285 0.000000 30 C 2.413388 2.788300 2.407810 1.385971 0.000000 31 C 3.719573 2.453670 1.434885 2.453926 3.720036 32 H 11.912176 13.227316 13.597901 12.712764 11.340482 33 H 11.050082 12.174202 12.166961 11.030369 9.782506 34 H 6.959519 8.219165 8.623404 7.872457 6.547301 35 H 8.154303 8.974491 8.768419 7.693777 6.725564 36 H 6.256177 7.325955 7.326892 6.256318 4.968526 37 H 2.921709 4.252075 5.282771 5.304675 4.305350 38 H 1.084236 2.130903 3.384549 3.872698 3.402243 39 H 2.146556 1.083912 2.157727 3.408184 3.872198 40 H 3.872651 3.408347 2.157133 1.084037 2.147401 41 H 3.392901 3.871564 3.392106 2.144328 1.083297 42 H 8.614278 9.736280 9.782169 8.714015 7.446041 43 H 8.520843 9.748872 10.031534 9.148037 7.830189 31 32 33 34 35 31 C 0.000000 32 H 15.005055 0.000000 33 H 13.455169 4.167122 0.000000 34 H 10.009820 5.501757 6.078927 0.000000 35 H 9.871064 7.869041 6.989079 4.191398 0.000000 36 H 8.644599 6.864032 4.862302 3.962515 5.183440 37 H 6.622114 9.745021 9.769917 5.003821 7.564160 38 H 4.582541 11.781032 11.258056 6.901356 8.593561 39 H 2.675729 14.044696 13.147210 9.022901 9.925912 40 H 2.676287 13.174681 11.215355 8.455414 7.785559 41 H 4.595490 10.705850 8.909506 6.112927 5.972919 42 H 11.090490 5.195914 2.573479 4.785735 6.274842 43 H 11.395931 4.810443 3.531452 4.753189 7.328265 36 37 38 39 40 36 H 0.000000 37 H 5.552370 0.000000 38 H 6.594006 2.277238 0.000000 39 H 8.315428 4.704857 2.453471 0.000000 40 H 6.586935 6.322557 4.956701 4.303558 0.000000 41 H 4.190195 4.777923 4.296510 4.955464 2.475089 42 H 2.491931 7.491294 8.827096 10.691343 8.992728 43 H 3.229417 6.972555 8.523924 10.600418 9.604963 41 42 43 41 H 0.000000 42 H 6.652550 0.000000 43 H 7.230576 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258324 0.0643733 0.0619957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2732177423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2390646460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2309 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464438 A.U. after 11 cycles NFock= 11 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 0.000023106 -0.000000926 -0.000017214 2 9 -0.000003480 -0.000002770 -0.000001628 3 9 0.000000880 0.000001780 -0.000001039 4 8 0.000006045 -0.000000892 -0.000005454 5 1 -0.000000700 0.000002808 0.000001117 6 7 -0.000000586 0.000001991 -0.000001052 7 7 -0.000003874 0.000005577 -0.000001406 8 7 0.000003439 -0.000001634 -0.000000978 9 7 -0.000004320 -0.000007097 -0.000001703 10 7 -0.008293895 0.011921792 0.026487442 11 6 0.000000636 0.000002111 -0.000000400 12 6 0.000003740 -0.000001116 0.000000751 13 6 -0.000000248 -0.000000308 0.000004646 14 6 -0.000011478 -0.000000266 -0.000010066 15 6 -0.000002956 0.000016612 0.000009097 16 6 0.000003820 -0.000001311 -0.000003226 17 6 0.000002642 0.000001501 -0.000000489 18 6 -0.000003003 -0.000002766 -0.000000854 19 6 -0.000001966 0.000004012 -0.000001085 20 6 -0.000002347 -0.000007188 0.000000231 21 6 0.000010724 -0.000012038 0.000000631 22 6 -0.000003009 -0.000014948 -0.000022804 23 6 -0.000002035 0.000018722 0.000003816 24 6 -0.000004017 -0.000023275 -0.000006958 25 6 -0.000019374 0.000030218 0.000066284 26 6 0.000055161 -0.000000216 -0.000112726 27 6 0.000038443 0.000321781 0.000048292 28 6 0.000205759 -0.000292438 -0.000654169 29 6 -0.000129264 -0.000200364 0.000232818 30 6 0.000006020 -0.000086912 -0.000085398 31 6 0.008115165 -0.011670476 -0.025920619 32 1 0.000001000 0.000001381 -0.000000189 33 1 -0.000000580 0.000002250 0.000000064 34 1 -0.000000084 0.000000105 0.000005222 35 1 -0.000001792 -0.000001332 0.000001327 36 1 0.000007509 -0.000005158 0.000000074 37 1 0.000001000 0.000002773 -0.000000285 38 1 0.000006677 -0.000010750 -0.000014457 39 1 -0.000003187 -0.000005055 0.000009358 40 1 -0.000001457 0.000008684 0.000004931 41 1 0.000002879 -0.000006771 -0.000011269 42 1 -0.000005845 0.000005322 -0.000002953 43 1 0.000004849 0.000006590 0.000002320 ------------------------------------------------------------------- Cartesian Forces: Max 0.026487442 RMS 0.003722186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208050 RMS 0.001967026 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 -- RFO/linear search Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99868 0.00000 0.00000 0.00001 0.00001 2.99868 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79171 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94937 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92392 0.00001 0.00000 0.00001 0.00001 1.92393 A16 1.89051 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00357 0.00000 0.00000 0.00000 0.00000 2.00358 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11379 -0.00000 0.00000 -0.00000 -0.00000 2.11379 A26 2.02322 0.00000 0.00000 0.00000 0.00000 2.02323 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 A30 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12872 0.00000 0.00000 0.00000 0.00000 2.12873 A47 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A48 1.94704 -0.00000 0.00000 -0.00000 -0.00000 1.94704 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19520 0.00001 0.00000 0.00002 0.00002 2.19521 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24928 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11820 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13238 -0.00000 0.00000 -0.00000 -0.00000 3.13238 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12364 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D5 -0.84850 -0.00000 0.00000 -0.00000 -0.00000 -0.84850 D6 1.67868 -0.00000 0.00000 -0.00000 -0.00000 1.67868 D7 2.90059 0.00000 0.00000 0.00000 0.00000 2.90059 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11746 -0.00000 0.00000 -0.00000 -0.00000 3.11746 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11916 0.00000 0.00000 0.00000 0.00000 -3.11916 D19 0.02078 0.00000 0.00000 0.00000 0.00000 0.02078 D20 -0.84254 0.00000 0.00000 0.00001 0.00001 -0.84253 D21 -2.99700 0.00000 0.00000 0.00001 0.00001 -2.99699 D22 1.21328 0.00001 0.00000 0.00001 0.00001 1.21328 D23 2.27009 0.00000 0.00000 0.00000 0.00000 2.27010 D24 0.11564 0.00000 0.00000 0.00001 0.00001 0.11564 D25 -1.95728 0.00000 0.00000 0.00001 0.00001 -1.95727 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17849 -0.00000 0.00000 -0.00000 -0.00000 1.17848 D31 -1.30548 -0.00000 0.00000 -0.00000 -0.00000 -1.30549 D32 -2.61146 -0.00000 0.00000 -0.00000 -0.00000 -2.61146 D33 -2.99300 -0.00000 0.00000 -0.00000 -0.00000 -2.99300 D34 0.80622 -0.00000 0.00000 -0.00000 -0.00000 0.80621 D35 -0.49976 -0.00000 0.00000 -0.00000 -0.00000 -0.49976 D36 -0.89590 -0.00000 0.00000 -0.00000 -0.00000 -0.89590 D37 2.90332 -0.00000 0.00000 -0.00000 -0.00000 2.90331 D38 1.59734 -0.00000 0.00000 -0.00000 -0.00000 1.59734 D39 -0.03289 0.00000 0.00000 0.00001 0.00001 -0.03289 D40 -2.58413 0.00000 0.00000 0.00001 0.00001 -2.58413 D41 2.44135 0.00000 0.00000 0.00000 0.00000 2.44136 D42 -0.10989 0.00000 0.00000 0.00001 0.00001 -0.10988 D43 0.08216 -0.00000 0.00000 -0.00000 -0.00000 0.08216 D44 2.67903 -0.00000 0.00000 -0.00000 -0.00000 2.67903 D45 -2.39979 -0.00000 0.00000 -0.00000 -0.00000 -2.39980 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87288 0.00000 0.00000 0.00000 0.00000 -2.87288 D48 0.28472 0.00000 0.00000 0.00001 0.00001 0.28473 D49 -0.25167 -0.00000 0.00000 -0.00000 -0.00000 -0.25167 D50 2.90594 0.00000 0.00000 0.00000 0.00000 2.90594 D51 2.31279 0.00000 0.00000 0.00000 0.00000 2.31279 D52 -0.81279 0.00000 0.00000 0.00000 0.00000 -0.81279 D53 0.01617 -0.00000 0.00000 -0.00000 -0.00000 0.01616 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06256 D55 -2.55519 0.00000 0.00000 0.00000 0.00000 -2.55519 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06716 -0.00000 0.00000 -0.00000 -0.00000 -2.06717 D59 -0.23754 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28065 -0.00000 0.00000 -0.00000 -0.00000 2.28064 D62 -0.05611 0.00000 0.00000 0.00000 0.00000 -0.05610 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D66 2.91808 -0.00000 0.00000 -0.00000 -0.00000 2.91808 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45768 0.00000 0.00000 0.00000 0.00000 0.45768 D69 0.48158 0.00000 0.00000 0.00000 0.00000 0.48158 D70 -2.49323 0.00000 0.00000 0.00000 0.00000 -2.49323 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71500 -0.00000 0.00000 -0.00000 -0.00000 2.71500 D73 2.79698 -0.00000 0.00000 -0.00000 -0.00000 2.79698 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05446 0.00001 0.00000 0.00001 0.00001 -0.05445 D76 3.07053 0.00001 0.00000 0.00001 0.00001 3.07054 D77 1.28282 0.00001 0.00000 0.00002 0.00002 1.28284 D78 -1.87537 0.00001 0.00000 0.00002 0.00002 -1.87536 D79 -2.67216 0.00001 0.00000 0.00001 0.00001 -2.67214 D80 0.45283 0.00001 0.00000 0.00001 0.00001 0.45285 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D83 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D84 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D85 -2.95888 0.00001 0.00000 0.00002 0.00002 -2.95887 D86 0.18332 0.00001 0.00000 0.00002 0.00002 0.18334 D87 0.19290 0.00001 0.00000 0.00002 0.00002 0.19292 D88 -2.94808 0.00001 0.00000 0.00002 0.00002 -2.94807 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D92 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12520 -0.00000 0.00000 -0.00000 -0.00000 3.12520 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724711 5.242154 7.313097 2 9 0 -1.079837 8.009631 3.877968 3 9 0 3.941772 9.709647 4.071897 4 8 0 3.115478 5.632548 4.850968 5 1 0 3.284466 5.417855 3.911880 6 7 0 5.204236 7.490559 0.928712 7 7 0 4.350866 6.050453 2.435162 8 7 0 4.957292 7.086217 3.063194 9 7 0 2.066725 7.504947 8.474213 10 7 0 -0.538737 9.415885 15.389815 11 6 0 4.522961 6.341931 1.158358 12 6 0 5.455055 7.932056 2.150647 13 6 0 4.961170 7.155299 4.514474 14 6 0 3.563099 6.916601 5.055095 15 6 0 2.448925 8.029780 4.954582 16 6 0 1.092725 7.556493 4.614732 17 6 0 0.153374 8.430481 4.204346 18 6 0 0.393650 9.849407 4.343486 19 6 0 1.682823 10.263164 4.326964 20 6 0 2.691171 9.393687 4.471732 21 6 0 3.118123 7.538460 6.306922 22 6 0 2.336969 6.872240 7.369192 23 6 0 1.065070 5.466291 8.879278 24 6 0 1.345201 6.720671 9.346351 25 6 0 0.942812 7.281976 10.650784 26 6 0 0.402351 6.471924 11.657475 27 6 0 0.018641 7.014139 12.873392 28 6 0 0.177739 8.386014 13.101279 29 6 0 0.723045 9.205143 12.106741 30 6 0 1.101128 8.651704 10.893497 31 6 0 -0.216250 8.952430 14.360034 32 1 0 4.144149 5.702689 0.374265 33 1 0 5.979584 8.837505 2.416078 34 1 0 0.857308 6.504931 4.712811 35 1 0 -0.447647 10.486709 4.611081 36 1 0 3.762669 8.311992 6.711539 37 1 0 0.507084 4.674176 9.356574 38 1 0 0.286931 5.405083 11.502180 39 1 0 -0.397632 6.379609 13.647325 40 1 0 0.846920 10.267173 12.285351 41 1 0 1.523679 9.280037 10.118777 42 1 0 5.360831 8.121171 4.809143 43 1 0 5.604370 6.365136 4.909610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227287 0.000000 3 F 5.948045 5.305113 0.000000 4 O 2.854597 4.919138 4.232311 0.000000 5 H 3.745929 5.075981 4.344783 0.978026 0.000000 6 N 7.610703 6.961114 4.049417 4.816555 4.108638 7 N 5.598598 5.950848 4.029386 2.745350 1.928234 8 N 5.649055 6.161451 2.988503 2.949842 2.510388 9 N 2.566203 5.592944 5.268481 4.211136 5.162725 10 N 9.368917 11.610038 12.176064 11.778550 12.741433 11 C 6.849856 6.447390 4.490880 4.014922 3.157479 12 C 6.913894 6.759768 3.023418 4.248893 3.759602 13 C 4.686906 6.134231 2.785631 2.416315 2.488608 14 C 3.358872 4.912962 2.985159 1.375073 1.905470 15 C 3.722626 3.689399 2.414473 2.490331 2.933855 16 C 3.610644 2.338414 3.612176 2.801589 3.141894 17 C 4.722168 1.343297 4.000721 4.125605 4.354904 18 C 5.640664 2.402633 3.561245 5.044580 5.308648 19 C 5.842028 3.593369 2.339721 4.875417 5.120017 20 C 5.122756 4.060624 1.350446 3.803949 4.058654 21 C 2.868277 4.872852 3.223009 2.398397 3.203258 22 C 1.742179 5.015662 4.636640 2.912794 3.868591 23 C 1.714143 6.006855 7.027973 4.523173 5.440874 24 C 2.542472 6.119268 6.595152 4.952410 5.915366 25 C 3.989034 7.105746 7.626868 6.409287 7.373677 26 C 4.704741 8.067351 8.975040 7.375239 8.331379 27 C 6.080089 9.116760 10.006150 8.709677 9.670699 28 C 6.766094 9.316256 9.871661 9.180388 10.144297 29 C 6.299812 8.508369 8.670263 8.434063 9.384038 30 C 4.983287 7.374721 7.464766 7.048764 7.997982 31 C 8.197121 10.559752 11.122423 10.608693 11.572042 32 H 7.362960 6.699846 5.456112 4.593904 3.651699 33 H 7.416961 7.256578 2.766775 4.939995 4.603813 34 H 3.018026 2.591065 4.493873 2.424762 2.777466 35 H 6.286922 2.659518 4.490161 6.026300 6.333311 36 H 3.733504 5.618755 2.992195 3.325658 4.054972 37 H 2.445610 6.607473 8.067271 5.293646 6.157240 38 H 4.431949 8.171924 9.332537 7.231255 8.160762 39 H 6.776473 9.927876 11.027621 9.501366 10.452833 40 H 7.123528 8.915884 8.794873 9.049650 9.978604 41 H 4.921052 6.880402 6.526600 6.602107 7.519468 42 H 5.270664 6.508589 2.254000 3.352105 3.524811 43 H 4.699957 6.960407 3.827760 2.595132 2.697176 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171827 6.618382 6.148970 0.000000 10 N 15.678397 14.249821 13.695959 7.633196 0.000000 11 C 1.355071 1.320910 2.090695 7.804322 15.414421 12 C 1.323236 2.200139 1.340132 7.186841 14.608315 13 C 3.609594 2.432425 1.452928 4.917276 12.394849 14 C 4.477699 2.869641 2.437255 3.778314 11.396400 15 C 4.908169 3.725935 3.280178 3.579012 10.942646 16 C 5.522283 4.199305 4.190860 3.980820 11.055380 17 C 6.092983 5.139405 5.117315 4.769621 11.250100 18 C 6.353470 5.808038 5.486456 5.035729 11.094083 19 C 5.624572 5.333320 4.734159 4.995479 11.315471 20 C 4.742403 4.251990 3.527564 4.469577 11.385839 21 C 5.768821 4.327163 3.756173 2.409089 9.969770 22 C 7.076957 5.392195 5.045146 1.301699 8.892143 23 C 9.189225 7.257020 7.183341 2.307273 7.781940 24 C 9.292014 7.566224 7.256644 1.377066 6.880179 25 C 10.617058 8.979305 8.586378 2.459748 5.404348 26 C 11.798392 10.040889 9.746102 3.737704 4.845918 27 C 13.030454 11.342553 10.983417 4.877327 3.522988 28 C 13.199958 11.689135 11.193603 5.074868 2.609861 29 C 12.164259 10.800583 10.208057 4.229823 3.523505 30 C 10.838851 9.427128 8.867604 2.846114 4.846649 31 C 14.557443 13.095136 12.564508 6.476887 1.174410 32 H 2.151203 2.100231 3.131405 8.554121 16.161189 33 H 2.151206 3.228118 2.128580 7.333974 14.530689 34 H 5.846935 4.195138 4.457465 4.075642 11.154417 35 H 7.381093 6.887722 6.570591 5.489695 10.832178 36 H 6.016141 4.873185 4.029897 2.575765 9.748495 37 H 10.051075 8.035841 8.076442 3.350269 7.744517 38 H 11.845983 9.957052 9.790555 4.092149 5.646412 39 H 13.941960 12.180689 11.882691 5.839567 3.503592 40 H 12.476740 11.273180 10.585926 4.862365 3.504631 41 H 10.060120 8.801201 8.147625 2.480007 5.661790 42 H 3.934455 3.308124 2.069374 4.966247 12.183260 43 H 4.156228 2.791628 2.085166 5.149805 12.525156 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480964 2.536720 0.000000 14 C 4.054151 3.611989 1.517844 0.000000 15 C 4.643466 4.111985 2.696254 1.578180 0.000000 16 C 5.018785 5.024210 3.890486 2.589620 1.476069 17 C 5.721310 5.707357 4.983691 3.826465 2.448055 18 C 6.284794 5.839742 5.305628 4.376430 2.812230 19 C 5.786409 4.939652 4.521233 3.907057 2.443118 20 C 4.862831 3.893951 3.188276 2.690079 1.466993 21 C 5.469274 4.784432 2.599328 1.466895 1.586834 22 C 6.605623 6.170809 3.887927 2.619238 2.680070 23 C 8.505079 8.403954 6.089652 4.792486 4.887716 24 C 8.791180 8.374755 6.050717 4.834495 4.713768 25 C 10.188587 9.645479 7.336045 6.189599 5.939217 26 C 11.279529 10.864694 8.501312 7.333450 7.179425 27 C 12.569120 12.057132 9.711850 8.584781 8.345379 28 C 12.872163 12.164394 9.906013 8.852170 8.464860 29 C 11.937522 11.096687 8.933425 7.939083 7.450739 30 C 10.574353 9.793467 7.604676 6.569538 6.121606 31 C 14.267413 13.500888 11.268115 10.247437 9.819214 32 H 1.080246 3.137529 4.463063 4.870459 5.410032 33 H 3.151429 1.079548 2.875805 4.061242 4.422893 34 H 5.108593 5.453498 4.159808 2.758248 2.217400 35 H 7.335355 6.886354 6.353183 5.387847 3.813741 36 H 5.941128 4.879575 2.757071 2.175028 2.211891 37 H 9.280055 9.328536 7.031415 5.733273 5.865864 38 H 11.216786 10.979357 8.587189 7.388022 7.377960 39 H 13.423411 12.993754 10.617318 9.476401 9.294608 40 H 12.358430 11.375408 9.327237 8.419060 7.830232 41 H 9.895316 8.986872 6.909347 5.948608 5.393342 42 H 4.146800 2.666879 1.086033 2.177917 2.916968 43 H 3.904084 3.176383 1.092792 2.119450 3.567897 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 C 2.412413 1.445836 0.000000 19 C 2.785157 2.390183 1.354044 0.000000 20 C 2.439418 2.727576 2.345789 1.339296 0.000000 21 C 2.639331 3.742494 4.076556 3.661193 2.644253 22 C 3.098935 4.148790 4.668502 4.602328 3.857257 23 C 4.749322 5.610045 6.343179 6.641925 6.123324 24 C 4.811503 5.548344 5.976880 6.152844 5.720014 25 C 6.044151 6.595365 6.831931 7.030348 6.759938 26 C 7.159129 7.710192 8.056171 8.351616 8.087662 27 C 8.345853 8.785017 8.996592 9.293389 9.131952 28 C 8.575942 8.897077 8.881839 9.098218 9.044436 29 C 7.680163 7.960682 7.796903 7.909836 7.886851 30 C 6.373574 6.759579 6.696093 6.786348 6.657164 31 C 9.931413 10.175807 10.075107 10.294998 10.316313 32 H 5.543405 6.167387 6.856838 6.517661 5.702969 33 H 5.509671 6.108052 5.995123 4.913873 3.917744 34 H 1.082046 2.112299 3.396601 3.867127 3.430172 35 H 3.310427 2.180535 1.088826 2.160925 3.326604 36 H 3.477928 4.396256 4.395635 3.717396 2.708303 37 H 5.579946 6.385953 7.206034 7.610264 7.134823 38 H 7.260497 7.901219 8.426761 8.776855 8.433062 39 H 9.230058 9.678819 9.961278 10.309191 10.139866 40 H 8.139202 8.316074 7.965752 8.002167 8.075697 41 H 5.783670 6.130251 5.912287 5.876815 5.767588 42 H 4.309686 5.251578 5.279822 4.283501 2.976614 43 H 4.675599 5.871661 6.293825 5.559913 4.224995 21 22 23 24 25 21 C 0.000000 22 C 1.477319 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612501 2.217146 1.367516 0.000000 25 C 4.864864 3.588927 2.539664 1.475982 0.000000 26 C 6.094369 4.721479 3.028014 2.508412 1.400610 27 C 7.280126 5.974194 4.409511 3.779669 2.421944 28 C 7.451677 6.309564 5.209360 4.270341 2.794488 29 C 6.492467 5.521916 4.951011 3.765558 2.422123 30 C 5.132666 4.136970 3.768984 2.486387 1.400046 31 C 8.830061 7.727741 6.620697 5.705777 4.229938 32 H 6.294379 7.318659 9.048307 9.453504 10.878858 33 H 5.001414 6.454786 8.791502 8.601581 9.777481 34 H 2.953075 3.062788 4.298998 4.664148 5.989209 35 H 4.927754 5.331571 6.760948 6.310319 6.977227 36 H 1.085129 2.130262 4.480418 3.913910 4.952795 37 H 4.931737 3.482764 1.080095 2.211489 2.943714 38 H 6.289488 4.841156 2.736579 2.738303 2.162818 39 H 8.221010 6.865543 5.070298 4.653189 3.404456 40 H 6.953119 6.157470 5.890450 4.632891 3.404763 41 H 4.483925 3.744215 4.036254 2.679338 2.147717 42 H 2.759100 4.154206 6.485982 6.218758 7.372104 43 H 3.083925 4.120996 6.096838 6.160487 7.451966 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788399 2.425786 1.399084 0.000000 30 C 2.413170 2.788078 2.407808 1.386074 0.000000 31 C 3.720135 2.454027 1.435451 2.454275 3.720591 32 H 11.912330 13.227543 13.598145 12.713070 11.340676 33 H 11.050110 12.174273 12.167119 11.030654 9.782663 34 H 6.959628 8.219351 8.623612 7.872697 6.547439 35 H 8.154303 8.974516 8.768551 7.694013 6.725674 36 H 6.256186 7.326022 7.327072 6.256616 4.968700 37 H 2.921816 4.252294 5.282899 5.304688 4.305316 38 H 1.084245 2.131023 3.384522 3.872485 3.402052 39 H 2.146626 1.083921 2.157517 3.407779 3.871985 40 H 3.872439 3.407942 2.156919 1.084046 2.147468 41 H 3.392708 3.871348 3.392071 2.144440 1.083302 42 H 8.614302 9.736356 9.782337 8.714298 7.446201 43 H 8.520920 9.749020 10.031735 9.148315 7.830357 31 32 33 34 35 31 C 0.000000 32 H 15.005854 0.000000 33 H 13.455841 4.167121 0.000000 34 H 10.010579 5.501809 6.078947 0.000000 35 H 9.871658 7.869057 6.989078 4.191398 0.000000 36 H 8.645313 6.864039 4.862290 3.962512 5.183443 37 H 6.622784 9.745151 9.769957 5.003884 7.564176 38 H 4.583032 11.781223 11.258112 6.901487 8.593589 39 H 2.675866 14.044933 13.147284 9.023088 9.925950 40 H 2.676413 13.174985 11.215648 8.455645 7.785790 41 H 4.595970 10.706064 8.909686 6.113079 5.973014 42 H 11.091183 5.195914 2.573471 4.785732 6.274824 43 H 11.396676 4.810451 3.531444 4.753195 7.328259 36 37 38 39 40 36 H 0.000000 37 H 5.552364 0.000000 38 H 6.594021 2.277349 0.000000 39 H 8.315488 4.705056 2.453564 0.000000 40 H 6.587239 6.322566 4.956497 4.303143 0.000000 41 H 4.190401 4.777905 4.296350 4.955257 2.475173 42 H 2.491916 7.491313 8.827137 10.691418 8.993020 43 H 3.229405 6.972601 8.524016 10.600562 9.605248 41 42 43 41 H 0.000000 42 H 6.652738 0.000000 43 H 7.230775 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257508 0.0643164 0.0619432 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4019063839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3677635225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1955 63. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452168 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004122 -0.000006645 0.000027455 2 9 0.000003610 -0.000000499 0.000000532 3 9 -0.000004000 -0.000000148 -0.000000188 4 8 0.000001569 0.000000449 0.000003336 5 1 -0.000000474 0.000000212 -0.000002570 6 7 -0.000000007 0.000002374 0.000001017 7 7 -0.000005627 0.000004148 0.000000657 8 7 0.000001195 -0.000001483 0.000001118 9 7 -0.000004794 0.000011815 -0.000002814 10 7 0.009144578 -0.013149781 -0.029210887 11 6 0.000000081 0.000001340 0.000000171 12 6 0.000004489 0.000000476 -0.000000436 13 6 0.000003533 -0.000000809 0.000004144 14 6 -0.000012912 -0.000000492 -0.000018359 15 6 0.000001131 0.000006963 0.000019603 16 6 -0.000002302 -0.000003014 -0.000002475 17 6 -0.000001909 -0.000004461 -0.000003269 18 6 -0.000001032 0.000003007 -0.000000435 19 6 -0.000001750 -0.000007282 -0.000001588 20 6 0.000001125 0.000009509 -0.000001408 21 6 0.000009134 -0.000004668 0.000001978 22 6 -0.000007420 0.000024204 0.000022043 23 6 -0.000006004 -0.000018150 -0.000009646 24 6 0.000010340 0.000022251 0.000009919 25 6 0.000017864 -0.000033847 -0.000074768 26 6 -0.000044599 -0.000005318 0.000130175 27 6 -0.000043740 -0.000357485 -0.000054091 28 6 -0.000227304 0.000319343 0.000721595 29 6 0.000141801 0.000218679 -0.000256218 30 6 -0.000023669 0.000097157 0.000088152 31 6 -0.008950501 0.012865031 0.028586370 32 1 0.000000989 0.000001383 -0.000000027 33 1 -0.000000519 0.000002247 -0.000000120 34 1 -0.000001259 -0.000000108 0.000002838 35 1 -0.000001001 -0.000002072 0.000002154 36 1 0.000006391 -0.000006828 0.000002844 37 1 -0.000000360 -0.000003919 -0.000000914 38 1 -0.000002281 0.000008787 0.000016368 39 1 0.000005865 0.000001804 -0.000010050 40 1 -0.000001893 -0.000011582 -0.000005264 41 1 -0.000003583 0.000006069 0.000013133 42 1 -0.000005363 0.000004558 -0.000002703 43 1 0.000004729 0.000006783 0.000002629 ------------------------------------------------------------------- Cartesian Forces: Max 0.029210887 RMS 0.004104835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313494 RMS 0.002169239 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 -- RFO/linear search Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329776 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99868 -0.00001 0.00000 -0.00001 -0.00001 2.99867 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94937 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92393 -0.00001 0.00000 -0.00001 -0.00001 1.92392 A16 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00358 -0.00000 0.00000 -0.00000 -0.00000 2.00357 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00843 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11379 0.00000 0.00000 0.00000 0.00000 2.11379 A26 2.02323 -0.00000 0.00000 -0.00001 -0.00001 2.02322 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16540 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07649 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A30 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12873 -0.00001 0.00000 -0.00001 -0.00001 2.12872 A47 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A48 1.94704 0.00000 0.00000 0.00000 0.00000 1.94704 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19521 -0.00001 0.00000 -0.00002 -0.00002 2.19519 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11820 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13238 -0.00000 0.00000 -0.00000 -0.00000 3.13238 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D5 -0.84850 -0.00000 0.00000 -0.00000 -0.00000 -0.84850 D6 1.67868 0.00000 0.00000 0.00000 0.00000 1.67868 D7 2.90059 -0.00000 0.00000 -0.00000 -0.00000 2.90059 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11746 -0.00000 0.00000 -0.00000 -0.00000 3.11746 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11916 0.00000 0.00000 0.00000 0.00000 -3.11916 D19 0.02078 0.00000 0.00000 0.00000 0.00000 0.02078 D20 -0.84253 0.00001 0.00000 0.00001 0.00001 -0.84253 D21 -2.99699 0.00001 0.00000 0.00001 0.00001 -2.99698 D22 1.21328 0.00000 0.00000 0.00001 0.00001 1.21329 D23 2.27010 0.00000 0.00000 0.00001 0.00001 2.27010 D24 0.11564 0.00000 0.00000 0.00001 0.00001 0.11565 D25 -1.95727 0.00000 0.00000 0.00000 0.00000 -1.95727 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13506 D30 1.17848 -0.00000 0.00000 -0.00000 -0.00000 1.17848 D31 -1.30549 -0.00000 0.00000 -0.00000 -0.00000 -1.30549 D32 -2.61146 -0.00000 0.00000 -0.00000 -0.00000 -2.61146 D33 -2.99300 -0.00000 0.00000 -0.00000 -0.00000 -2.99300 D34 0.80621 -0.00000 0.00000 -0.00001 -0.00001 0.80621 D35 -0.49976 -0.00000 0.00000 -0.00000 -0.00000 -0.49976 D36 -0.89590 -0.00000 0.00000 -0.00000 -0.00000 -0.89590 D37 2.90331 -0.00000 0.00000 -0.00000 -0.00000 2.90331 D38 1.59734 -0.00000 0.00000 -0.00000 -0.00000 1.59734 D39 -0.03289 -0.00000 0.00000 -0.00000 -0.00000 -0.03289 D40 -2.58413 -0.00000 0.00000 -0.00000 -0.00000 -2.58413 D41 2.44136 0.00000 0.00000 0.00000 0.00000 2.44136 D42 -0.10988 0.00000 0.00000 0.00000 0.00000 -0.10987 D43 0.08216 -0.00000 0.00000 -0.00000 -0.00000 0.08216 D44 2.67903 -0.00000 0.00000 -0.00000 -0.00000 2.67903 D45 -2.39980 -0.00000 0.00000 -0.00000 -0.00000 -2.39980 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87288 0.00000 0.00000 0.00000 0.00000 -2.87288 D48 0.28473 0.00000 0.00000 0.00000 0.00000 0.28473 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90594 0.00000 0.00000 0.00000 0.00000 2.90594 D51 2.31279 0.00000 0.00000 0.00000 0.00000 2.31279 D52 -0.81279 0.00000 0.00000 0.00000 0.00000 -0.81279 D53 0.01616 -0.00000 0.00000 -0.00000 -0.00000 0.01616 D54 3.06256 -0.00000 0.00000 -0.00000 -0.00000 3.06255 D55 -2.55519 0.00000 0.00000 0.00000 0.00000 -2.55518 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06717 -0.00000 0.00000 -0.00000 -0.00000 -2.06717 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28064 0.00000 0.00000 0.00001 0.00001 2.28065 D62 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D66 2.91808 -0.00000 0.00000 -0.00000 -0.00000 2.91808 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45768 0.00000 0.00000 0.00000 0.00000 0.45768 D69 0.48158 0.00000 0.00000 0.00000 0.00000 0.48159 D70 -2.49323 0.00000 0.00000 0.00000 0.00000 -2.49322 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71500 -0.00000 0.00000 -0.00000 -0.00000 2.71499 D73 2.79698 -0.00000 0.00000 -0.00000 -0.00000 2.79698 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05445 0.00001 0.00000 0.00002 0.00002 -0.05443 D76 3.07054 0.00001 0.00000 0.00002 0.00002 3.07056 D77 1.28284 0.00001 0.00000 0.00001 0.00001 1.28285 D78 -1.87536 0.00001 0.00000 0.00001 0.00001 -1.87535 D79 -2.67214 0.00001 0.00000 0.00002 0.00002 -2.67212 D80 0.45285 0.00001 0.00000 0.00002 0.00002 0.45286 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D83 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D84 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D85 -2.95887 0.00001 0.00000 0.00001 0.00001 -2.95886 D86 0.18334 0.00001 0.00000 0.00001 0.00001 0.18335 D87 0.19292 0.00001 0.00000 0.00001 0.00001 0.19293 D88 -2.94807 0.00001 0.00000 0.00001 0.00001 -2.94805 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D92 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12520 0.00000 0.00000 0.00000 0.00000 3.12520 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00134 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044213 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724561 5.242468 7.313842 2 9 0 -1.080025 8.009751 3.878617 3 9 0 3.941593 9.709749 4.072353 4 8 0 3.115267 5.632703 4.851728 5 1 0 3.284238 5.417938 3.912652 6 7 0 5.203983 7.490380 0.929313 7 7 0 4.350611 6.050411 2.435892 8 7 0 4.957074 7.086209 3.063830 9 7 0 2.066564 7.505343 8.474815 10 7 0 -0.531486 9.405964 15.366419 11 6 0 4.522687 6.341785 1.159062 12 6 0 5.454837 7.931967 2.151207 13 6 0 4.960980 7.155402 4.515102 14 6 0 3.562912 6.916766 5.055756 15 6 0 2.448750 8.029951 4.955181 16 6 0 1.092539 7.556649 4.615382 17 6 0 0.153190 8.430615 4.204948 18 6 0 0.393479 9.849549 4.343985 19 6 0 1.682653 10.263294 4.327416 20 6 0 2.690998 9.393826 4.472231 21 6 0 3.117960 7.538719 6.307541 22 6 0 2.336809 6.872574 7.369853 23 6 0 1.064917 5.466673 8.879984 24 6 0 1.345050 6.721092 9.346966 25 6 0 0.942662 7.282451 10.651318 26 6 0 0.402189 6.472354 11.658075 27 6 0 0.018472 7.014522 12.873891 28 6 0 0.177597 8.386617 13.101651 29 6 0 0.722965 9.205852 12.106952 30 6 0 1.101000 8.652284 10.893870 31 6 0 -0.216248 8.952891 14.359870 32 1 0 4.143844 5.702490 0.375026 33 1 0 5.979393 8.837425 2.416557 34 1 0 0.857115 6.505096 4.713539 35 1 0 -0.447809 10.486876 4.611549 36 1 0 3.762517 8.312269 6.712102 37 1 0 0.506934 4.674582 9.357326 38 1 0 0.286802 5.405513 11.502819 39 1 0 -0.397789 6.380033 13.647852 40 1 0 0.846831 10.267891 12.285467 41 1 0 1.523546 9.280526 10.119080 42 1 0 5.360662 8.121289 4.809693 43 1 0 5.604173 6.365259 4.910289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227268 0.000000 3 F 5.948032 5.305108 0.000000 4 O 2.854533 4.919124 4.232321 0.000000 5 H 3.745862 5.075967 4.344797 0.978028 0.000000 6 N 7.610631 6.961099 4.049436 4.816537 4.108619 7 N 5.598510 5.950821 4.029399 2.745326 1.928210 8 N 5.648994 6.161442 2.988525 2.949832 2.510380 9 N 2.566209 5.592896 5.268473 4.211094 5.162685 10 N 9.341758 11.585331 12.151405 11.751385 12.714279 11 C 6.849768 6.447361 4.490893 4.014898 3.157452 12 C 6.913839 6.759765 3.023445 4.248884 3.759592 13 C 4.686862 6.134229 2.785654 2.416316 2.488613 14 C 3.358834 4.912956 2.985170 1.375074 1.905474 15 C 3.722606 3.689397 2.414474 2.490331 2.933858 16 C 3.610619 2.338410 3.612178 2.801581 3.141887 17 C 4.722151 1.343294 4.000720 4.125595 4.354896 18 C 5.640658 2.402632 3.561241 5.044573 5.308645 19 C 5.842020 3.593365 2.339717 4.875414 5.120018 20 C 5.122746 4.060622 1.350444 3.803954 4.058663 21 C 2.868269 4.872845 3.223013 2.398394 3.203257 22 C 1.742192 5.015641 4.636637 2.912771 3.868569 23 C 1.714117 6.006804 7.027964 4.523091 5.440786 24 C 2.542430 6.119189 6.595123 4.952315 5.915271 25 C 3.988940 7.105611 7.626804 6.409144 7.373534 26 C 4.704641 8.067250 8.975037 7.375105 8.331241 27 C 6.079890 9.116586 10.006108 8.709459 9.670477 28 C 6.765907 9.316008 9.871503 9.180151 10.144061 29 C 6.299644 8.508051 8.669963 8.433788 9.383761 30 C 4.983199 7.374516 7.464602 7.048590 7.997808 31 C 8.196370 10.558991 11.121757 10.607893 11.571243 32 H 7.362861 6.699806 5.456121 4.593876 3.651669 33 H 7.416921 7.256586 2.766810 4.939992 4.603809 34 H 3.017990 2.591060 4.493877 2.424751 2.777455 35 H 6.286922 2.659518 4.490156 6.026291 6.333306 36 H 3.733502 5.618752 2.992206 3.325658 4.054976 37 H 2.445595 6.607424 8.067263 5.293564 6.157148 38 H 4.431846 8.171825 9.332511 7.231102 8.160601 39 H 6.776290 9.927708 11.027576 9.501151 10.452611 40 H 7.123366 8.915554 8.794562 9.049378 9.978328 41 H 4.920943 6.880177 6.526414 6.601907 7.519266 42 H 5.270636 6.508593 2.254026 3.352107 3.524816 43 H 4.699907 6.960403 3.827783 2.595134 2.697183 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354615 0.000000 9 N 8.171794 6.618329 6.148941 0.000000 10 N 15.652319 14.222979 13.669647 7.606342 0.000000 11 C 1.355072 1.320910 2.090694 7.804271 15.387750 12 C 1.323236 2.200140 1.340132 7.186822 14.582543 13 C 3.609591 2.432421 1.452926 4.917258 12.368642 14 C 4.477687 2.869621 2.437246 3.778286 11.369696 15 C 4.908163 3.725919 3.280175 3.578980 10.916460 16 C 5.522270 4.199281 4.190854 3.980776 11.029153 17 C 6.092974 5.139384 5.117312 4.769580 11.224906 18 C 6.353472 5.808026 5.486460 5.035699 11.070067 19 C 5.624582 5.333315 4.734169 4.995458 11.291457 20 C 4.742411 4.251990 3.527575 4.469560 11.360805 21 C 5.768810 4.327142 3.756164 2.409070 9.943255 22 C 7.076929 5.392154 5.045123 1.301679 8.865114 23 C 9.189147 7.256918 7.183274 2.307300 7.755021 24 C 9.291935 7.566119 7.256571 1.377055 6.853010 25 C 10.616943 8.979157 8.586267 2.459676 5.377229 26 C 11.798302 10.040753 9.746017 3.737694 4.819713 27 C 13.030308 11.342344 10.983270 4.877239 3.497734 28 C 13.199758 11.688897 11.193405 5.074688 2.582836 29 C 12.163962 10.800279 10.207772 4.229588 3.498260 30 C 10.838675 9.426935 8.867436 2.845983 4.820450 31 C 14.556706 13.094344 12.563768 6.476149 1.147951 32 H 2.151204 2.100231 3.131404 8.554060 16.134320 33 H 2.151206 3.228120 2.128581 7.333973 14.505644 34 H 5.846915 4.195108 4.457454 4.075592 11.127762 35 H 7.381098 6.887709 6.570596 5.489666 10.809375 36 H 6.016143 4.873175 4.029898 2.575760 9.722748 37 H 10.050990 8.035734 8.076372 3.350296 7.718386 38 H 11.845858 9.956887 9.790440 4.092144 5.621442 39 H 13.941806 12.180477 11.882541 5.839493 3.482471 40 H 12.476441 11.272876 10.585640 4.862149 3.483524 41 H 10.059923 8.800984 8.147434 2.479869 5.636796 42 H 3.934456 3.308122 2.069374 4.966244 12.157806 43 H 4.156226 2.791628 2.085165 5.149788 12.498915 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480959 2.536720 0.000000 14 C 4.054133 3.611982 1.517844 0.000000 15 C 4.643452 4.111986 2.696258 1.578181 0.000000 16 C 5.018760 5.024208 3.890488 2.589618 1.476071 17 C 5.721288 5.707360 4.983694 3.826462 2.448055 18 C 6.284783 5.839755 5.305636 4.376430 2.812229 19 C 5.786406 4.939670 4.521244 3.907058 2.443116 20 C 4.862831 3.893968 3.188291 2.690086 1.466996 21 C 5.469255 4.784428 2.599326 1.466893 1.586830 22 C 6.605583 6.170792 3.887914 2.619223 2.680055 23 C 8.504977 8.403898 6.089606 4.792439 4.887685 24 C 8.791076 8.374695 6.050660 4.834427 4.713708 25 C 10.188442 9.645386 7.335950 6.189487 5.939110 26 C 11.279398 10.864633 8.501247 7.333368 7.179367 27 C 12.568920 12.057020 9.711725 8.584629 8.345257 28 C 12.871930 12.164218 9.905830 8.851963 8.464651 29 C 11.937213 11.096407 8.933158 7.938802 7.450429 30 C 10.574159 9.793309 7.604524 6.569369 6.121417 31 C 14.266629 13.500183 11.267392 10.246677 9.818462 32 H 1.080246 3.137529 4.463059 4.870439 5.410013 33 H 3.151430 1.079548 2.875806 4.061242 4.422903 34 H 5.108561 5.453491 4.159806 2.758246 2.217403 35 H 7.335344 6.886368 6.353190 5.387846 3.813740 36 H 5.941122 4.879584 2.757076 2.175031 2.211891 37 H 9.279945 9.328476 7.031368 5.733228 5.865836 38 H 11.216623 10.979262 8.587097 7.387923 7.377889 39 H 13.423205 12.993636 10.617191 9.476253 9.294490 40 H 12.358119 11.375126 9.326971 8.418780 7.829917 41 H 9.895098 8.986693 6.909173 5.948414 5.393124 42 H 4.146799 2.666882 1.086033 2.177918 2.916974 43 H 3.904083 3.176382 1.092792 2.119450 3.567900 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412412 1.445837 0.000000 19 C 2.785155 2.390182 1.354042 0.000000 20 C 2.439422 2.727578 2.345788 1.339293 0.000000 21 C 2.639328 3.742491 4.076553 3.661190 2.644255 22 C 3.098915 4.148772 4.668488 4.602317 3.857250 23 C 4.749273 5.610005 6.343163 6.641916 6.123312 24 C 4.811424 5.548274 5.976834 6.152809 5.719976 25 C 6.044019 6.595243 6.831840 7.030273 6.759859 26 C 7.159036 7.710116 8.056142 8.351609 8.087645 27 C 8.345687 8.784876 8.996516 9.293344 9.131888 28 C 8.575706 8.896845 8.881637 9.098039 9.044255 29 C 7.679849 7.960358 7.796573 7.909510 7.886536 30 C 6.373374 6.759375 6.695895 6.786161 6.656983 31 C 9.930632 10.175053 10.074408 10.294324 10.315615 32 H 5.543373 6.167356 6.856819 6.517652 5.702965 33 H 5.509679 6.108066 5.995148 4.913904 3.917770 34 H 1.082046 2.112297 3.396601 3.867126 3.430177 35 H 3.310426 2.180535 1.088826 2.160923 3.326601 36 H 3.477928 4.396257 4.395637 3.717400 2.708310 37 H 5.579899 6.385916 7.206021 7.610257 7.134813 38 H 7.260398 7.901140 8.426727 8.776835 8.433028 39 H 9.229898 9.678683 9.961204 10.309146 10.139802 40 H 8.138883 8.315739 7.965405 8.001824 8.075370 41 H 5.783442 6.130023 5.912068 5.876607 5.767381 42 H 4.309692 5.251586 5.279836 4.283518 2.976632 43 H 4.675599 5.871662 6.293831 5.559923 4.225009 21 22 23 24 25 21 C 0.000000 22 C 1.477312 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612454 2.217095 1.367520 0.000000 25 C 4.864770 3.588824 2.539610 1.475932 0.000000 26 C 6.094321 4.721417 3.027935 2.508402 1.400689 27 C 7.280011 5.974050 4.409329 3.779565 2.421930 28 C 7.451482 6.309360 5.209211 4.270197 2.794394 29 C 6.492187 5.521665 4.950930 3.765441 2.422108 30 C 5.132500 4.136821 3.768973 2.486358 1.400123 31 C 8.829316 7.726975 6.619988 5.705066 4.229278 32 H 6.294356 7.318612 9.048188 9.453386 10.878696 33 H 5.001420 6.454782 8.791469 8.601545 9.777418 34 H 2.953073 3.062766 4.298926 4.664051 5.989058 35 H 4.927750 5.331558 6.760940 6.310281 6.977145 36 H 1.085129 2.130259 4.480421 3.913886 4.952729 37 H 4.931726 3.482766 1.080097 2.211504 2.943681 38 H 6.289429 4.841095 2.736506 2.738309 2.162892 39 H 8.220901 6.865413 5.070139 4.653110 3.404466 40 H 6.952841 6.157229 5.890379 4.632796 3.404772 41 H 4.483734 3.744045 4.036232 2.679314 2.147791 42 H 2.759103 4.154202 6.485960 6.218725 7.372038 43 H 3.083923 4.120983 6.096785 6.160427 7.451869 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788620 2.426198 1.399285 0.000000 30 C 2.413389 2.788300 2.407810 1.385971 0.000000 31 C 3.719573 2.453670 1.434885 2.453926 3.720036 32 H 11.912173 13.227311 13.597891 12.712751 11.340470 33 H 11.050087 12.174210 12.166976 11.030391 9.782527 34 H 6.959497 8.219135 8.623357 7.872397 6.547242 35 H 8.154288 8.974461 8.768355 7.693685 6.725480 36 H 6.256176 7.325958 7.326903 6.256338 4.968547 37 H 2.921712 4.252075 5.282768 5.304670 4.305345 38 H 1.084236 2.130904 3.384549 3.872698 3.402243 39 H 2.146556 1.083912 2.157727 3.408184 3.872198 40 H 3.872652 3.408347 2.157133 1.084037 2.147401 41 H 3.392901 3.871564 3.392106 2.144328 1.083297 42 H 8.614277 9.736283 9.782184 8.714040 7.446065 43 H 8.520841 9.748875 10.031552 9.148067 7.830217 31 32 33 34 35 31 C 0.000000 32 H 15.005044 0.000000 33 H 13.455186 4.167122 0.000000 34 H 10.009770 5.501769 6.078949 0.000000 35 H 9.870992 7.869037 6.989106 4.191396 0.000000 36 H 8.644612 6.864029 4.862308 3.962511 5.183443 37 H 6.622111 9.745021 9.769921 5.003815 7.564172 38 H 4.582541 11.781033 11.258053 6.901351 8.593573 39 H 2.675728 14.044693 13.147214 9.022880 9.925897 40 H 2.676287 13.174664 11.215383 8.455343 7.785439 41 H 4.595490 10.705834 8.909532 6.112856 5.972806 42 H 11.090508 5.195912 2.573477 4.785735 6.274838 43 H 11.395952 4.810450 3.531444 4.753191 7.328264 36 37 38 39 40 36 H 0.000000 37 H 5.552369 0.000000 38 H 6.593996 2.277248 0.000000 39 H 8.315426 4.704859 2.453472 0.000000 40 H 6.586962 6.322550 4.956701 4.303558 0.000000 41 H 4.190227 4.777917 4.296509 4.955464 2.475089 42 H 2.491927 7.491290 8.827084 10.691342 8.992762 43 H 3.229409 6.972545 8.523908 10.600415 9.605004 41 42 43 41 H 0.000000 42 H 6.652584 0.000000 43 H 7.230616 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258332 0.0643735 0.0619957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2737102611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2395571546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2862 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1768 1275. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464438 A.U. after 11 cycles NFock= 11 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 0.000023048 -0.000000903 -0.000017241 2 9 -0.000003488 -0.000002770 -0.000001602 3 9 0.000000887 0.000001791 -0.000001013 4 8 0.000005969 -0.000000858 -0.000005481 5 1 -0.000000658 0.000002789 0.000001129 6 7 -0.000000576 0.000001985 -0.000001052 7 7 -0.000003783 0.000005521 -0.000001401 8 7 0.000003249 -0.000001491 -0.000000982 9 7 -0.000004275 -0.000007116 -0.000001681 10 7 -0.008294195 0.011921873 0.026487307 11 6 0.000000651 0.000002101 -0.000000400 12 6 0.000003738 -0.000001115 0.000000749 13 6 -0.000000228 -0.000000298 0.000004533 14 6 -0.000011303 -0.000000295 -0.000009747 15 6 -0.000002961 0.000016475 0.000008810 16 6 0.000003800 -0.000001270 -0.000003152 17 6 0.000002609 0.000001514 -0.000000435 18 6 -0.000002977 -0.000002795 -0.000000810 19 6 -0.000001957 0.000004042 -0.000001074 20 6 -0.000002355 -0.000007208 0.000000239 21 6 0.000010669 -0.000011947 0.000000610 22 6 -0.000002974 -0.000014975 -0.000022796 23 6 -0.000002022 0.000018717 0.000003821 24 6 -0.000004036 -0.000023268 -0.000006965 25 6 -0.000019354 0.000030214 0.000066292 26 6 0.000055089 -0.000000203 -0.000112754 27 6 0.000038462 0.000321777 0.000048299 28 6 0.000205768 -0.000292441 -0.000654164 29 6 -0.000129277 -0.000200362 0.000232813 30 6 0.000006088 -0.000086925 -0.000085371 31 6 0.008115453 -0.011670554 -0.025920490 32 1 0.000000999 0.000001382 -0.000000189 33 1 -0.000000580 0.000002250 0.000000064 34 1 -0.000000058 0.000000091 0.000005136 35 1 -0.000001801 -0.000001321 0.000001270 36 1 0.000007436 -0.000005096 0.000000071 37 1 0.000001013 0.000002767 -0.000000279 38 1 0.000006687 -0.000010752 -0.000014453 39 1 -0.000003194 -0.000005054 0.000009354 40 1 -0.000001452 0.000008683 0.000004933 41 1 0.000002865 -0.000006768 -0.000011275 42 1 -0.000005777 0.000005278 -0.000002900 43 1 0.000004804 0.000006533 0.000002279 ------------------------------------------------------------------- Cartesian Forces: Max 0.026487307 RMS 0.003722185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208047 RMS 0.001967026 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 -- RFO/linear search Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99867 0.00000 0.00000 0.00001 0.00001 2.99868 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09515 A7 2.27728 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92392 0.00001 0.00000 0.00001 0.00001 1.92393 A16 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00357 0.00000 0.00000 0.00000 0.00000 2.00358 A23 2.00843 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11379 -0.00000 0.00000 -0.00000 -0.00000 2.11378 A26 2.02322 0.00000 0.00000 0.00000 0.00000 2.02323 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A30 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12872 0.00000 0.00000 0.00000 0.00000 2.12873 A47 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A48 1.94704 -0.00000 0.00000 -0.00000 -0.00000 1.94704 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19519 0.00001 0.00000 0.00002 0.00002 2.19521 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09715 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.13238 -0.00000 0.00000 -0.00000 -0.00000 3.13238 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D5 -0.84850 -0.00000 0.00000 -0.00000 -0.00000 -0.84851 D6 1.67868 -0.00000 0.00000 -0.00000 -0.00000 1.67868 D7 2.90059 0.00000 0.00000 0.00000 0.00000 2.90059 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11746 -0.00000 0.00000 -0.00000 -0.00000 3.11746 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11916 0.00000 0.00000 0.00000 0.00000 -3.11916 D19 0.02078 0.00000 0.00000 0.00000 0.00000 0.02079 D20 -0.84253 0.00000 0.00000 0.00001 0.00001 -0.84252 D21 -2.99698 0.00000 0.00000 0.00001 0.00001 -2.99697 D22 1.21329 0.00001 0.00000 0.00001 0.00001 1.21330 D23 2.27010 0.00000 0.00000 0.00000 0.00000 2.27011 D24 0.11565 0.00000 0.00000 0.00001 0.00001 0.11565 D25 -1.95727 0.00000 0.00000 0.00001 0.00001 -1.95726 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17848 -0.00000 0.00000 -0.00000 -0.00000 1.17848 D31 -1.30549 -0.00000 0.00000 -0.00000 -0.00000 -1.30549 D32 -2.61146 -0.00000 0.00000 -0.00000 -0.00000 -2.61146 D33 -2.99300 -0.00000 0.00000 -0.00000 -0.00000 -2.99301 D34 0.80621 -0.00000 0.00000 -0.00000 -0.00000 0.80620 D35 -0.49976 -0.00000 0.00000 -0.00000 -0.00000 -0.49977 D36 -0.89590 -0.00000 0.00000 -0.00000 -0.00000 -0.89591 D37 2.90331 -0.00000 0.00000 -0.00000 -0.00000 2.90330 D38 1.59734 -0.00000 0.00000 -0.00000 -0.00000 1.59733 D39 -0.03289 0.00000 0.00000 0.00001 0.00001 -0.03289 D40 -2.58413 0.00000 0.00000 0.00001 0.00001 -2.58412 D41 2.44136 0.00000 0.00000 0.00000 0.00000 2.44137 D42 -0.10987 0.00000 0.00000 0.00001 0.00001 -0.10987 D43 0.08216 -0.00000 0.00000 -0.00000 -0.00000 0.08216 D44 2.67903 -0.00000 0.00000 -0.00000 -0.00000 2.67903 D45 -2.39980 -0.00000 0.00000 -0.00000 -0.00000 -2.39980 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87288 0.00000 0.00000 0.00000 0.00000 -2.87287 D48 0.28473 0.00000 0.00000 0.00001 0.00001 0.28473 D49 -0.25167 -0.00000 0.00000 -0.00000 -0.00000 -0.25167 D50 2.90594 0.00000 0.00000 0.00000 0.00000 2.90594 D51 2.31279 0.00000 0.00000 0.00000 0.00000 2.31280 D52 -0.81279 0.00000 0.00000 0.00000 0.00000 -0.81278 D53 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D54 3.06255 -0.00000 0.00000 -0.00000 -0.00000 3.06255 D55 -2.55518 0.00000 0.00000 0.00000 0.00000 -2.55518 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06717 -0.00000 0.00000 -0.00000 -0.00000 -2.06717 D59 -0.23754 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28065 -0.00000 0.00000 -0.00000 -0.00000 2.28065 D62 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D66 2.91808 -0.00000 0.00000 -0.00000 -0.00000 2.91808 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45768 0.00000 0.00000 0.00000 0.00000 0.45769 D69 0.48159 -0.00000 0.00000 -0.00000 -0.00000 0.48159 D70 -2.49322 0.00000 0.00000 0.00000 0.00000 -2.49322 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71499 -0.00000 0.00000 -0.00000 -0.00000 2.71499 D73 2.79698 -0.00000 0.00000 -0.00000 -0.00000 2.79698 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05443 0.00001 0.00000 0.00001 0.00001 -0.05442 D76 3.07056 0.00001 0.00000 0.00001 0.00001 3.07057 D77 1.28285 0.00001 0.00000 0.00002 0.00002 1.28287 D78 -1.87535 0.00001 0.00000 0.00002 0.00002 -1.87533 D79 -2.67212 0.00001 0.00000 0.00001 0.00001 -2.67211 D80 0.45286 0.00001 0.00000 0.00001 0.00001 0.45287 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D83 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D84 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D85 -2.95886 0.00001 0.00000 0.00002 0.00002 -2.95884 D86 0.18335 0.00001 0.00000 0.00002 0.00002 0.18337 D87 0.19293 0.00001 0.00000 0.00002 0.00002 0.19295 D88 -2.94805 0.00001 0.00000 0.00002 0.00002 -2.94804 D89 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02125 D91 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D92 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12095 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00681 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12520 -0.00000 0.00000 -0.00000 -0.00000 3.12520 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724749 5.242136 7.313111 2 9 0 -1.079836 8.009667 3.878016 3 9 0 3.941789 9.709638 4.071894 4 8 0 3.115468 5.632545 4.850958 5 1 0 3.284444 5.417859 3.911867 6 7 0 5.204227 7.490555 0.928700 7 7 0 4.350836 6.050458 2.435146 8 7 0 4.957286 7.086206 3.063182 9 7 0 2.066733 7.504942 8.474211 10 7 0 -0.538790 9.415898 15.389787 11 6 0 4.522931 6.341939 1.158343 12 6 0 5.455061 7.932040 2.150636 13 6 0 4.961171 7.155283 4.514461 14 6 0 3.563101 6.916594 5.055090 15 6 0 2.448937 8.029783 4.954596 16 6 0 1.092728 7.556509 4.614758 17 6 0 0.153381 8.430507 4.204383 18 6 0 0.393672 9.849430 4.343524 19 6 0 1.682848 10.263175 4.326990 20 6 0 2.691190 9.393689 4.471746 21 6 0 3.118143 7.538448 6.306925 22 6 0 2.336989 6.872229 7.369197 23 6 0 1.065100 5.466277 8.879287 24 6 0 1.345215 6.720664 9.346353 25 6 0 0.942813 7.281973 10.650779 26 6 0 0.402388 6.471916 11.657485 27 6 0 0.018664 7.014135 12.873396 28 6 0 0.177712 8.386019 13.101261 29 6 0 0.722982 9.205153 12.106708 30 6 0 1.101079 8.651711 10.893471 31 6 0 -0.216291 8.952439 14.360010 32 1 0 4.144102 5.702708 0.374248 33 1 0 5.979609 8.837478 2.416069 34 1 0 0.857303 6.504949 4.712841 35 1 0 -0.447617 10.486738 4.611131 36 1 0 3.762701 8.311970 6.711541 37 1 0 0.507119 4.674161 9.356587 38 1 0 0.287010 5.405068 11.502207 39 1 0 -0.397581 6.379601 13.647342 40 1 0 0.846819 10.267191 12.285302 41 1 0 1.523604 9.280048 10.118739 42 1 0 5.360840 8.121152 4.809131 43 1 0 5.604368 6.365115 4.909593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227313 0.000000 3 F 5.948052 5.305112 0.000000 4 O 2.854595 4.919137 4.232308 0.000000 5 H 3.745929 5.075978 4.344776 0.978026 0.000000 6 N 7.610706 6.961134 4.049413 4.816557 4.108639 7 N 5.598594 5.950846 4.029375 2.745347 1.928232 8 N 5.649052 6.161459 2.988500 2.949842 2.510388 9 N 2.566203 5.592911 5.268483 4.211137 5.162724 10 N 9.368916 11.609956 12.176065 11.778551 12.741431 11 C 6.849858 6.447398 4.490869 4.014922 3.157478 12 C 6.913896 6.759788 3.023421 4.248895 3.759603 13 C 4.686897 6.134232 2.785630 2.416316 2.488610 14 C 3.358870 4.912960 2.985159 1.375073 1.905470 15 C 3.722636 3.689399 2.414474 2.490332 2.933855 16 C 3.610662 2.338414 3.612176 2.801590 3.141894 17 C 4.722191 1.343297 4.000721 4.125604 4.354901 18 C 5.640688 2.402634 3.561245 5.044580 5.308645 19 C 5.842046 3.593368 2.339721 4.875416 5.120012 20 C 5.122768 4.060624 1.350446 3.803948 4.058650 21 C 2.868276 4.872851 3.223014 2.398398 3.203258 22 C 1.742179 5.015656 4.636645 2.912795 3.868591 23 C 1.714143 6.006855 7.027979 4.523173 5.440873 24 C 2.542472 6.119241 6.595155 4.952411 5.915365 25 C 3.989033 7.105700 7.626870 6.409287 7.373676 26 C 4.704740 8.067329 8.975042 7.375239 8.331379 27 C 6.080088 9.116724 10.006152 8.709678 9.670699 28 C 6.766093 9.316186 9.871662 9.180389 10.144296 29 C 6.299811 8.508274 8.670263 8.434064 9.384035 30 C 4.983286 7.374633 7.464767 7.048765 7.997979 31 C 8.197120 10.559675 11.122424 10.608694 11.572040 32 H 7.362962 6.699849 5.456098 4.593903 3.651698 33 H 7.416963 7.256606 2.766790 4.939998 4.603816 34 H 3.018040 2.591065 4.493873 2.424763 2.777470 35 H 6.286948 2.659519 4.490161 6.026299 6.333308 36 H 3.733499 5.618756 2.992204 3.325658 4.054971 37 H 2.445611 6.607478 8.067277 5.293645 6.157239 38 H 4.431949 8.171934 9.332539 7.231254 8.160763 39 H 6.776473 9.927855 11.027623 9.501367 10.452833 40 H 7.123527 8.915766 8.794872 9.049651 9.978600 41 H 4.921051 6.880290 6.526600 6.602108 7.519463 42 H 5.270655 6.508588 2.253999 3.352105 3.524812 43 H 4.699939 6.960408 3.827759 2.595134 2.697184 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171830 6.618380 6.148974 0.000000 10 N 15.678399 14.249818 13.695967 7.633196 0.000000 11 C 1.355071 1.320910 2.090695 7.804320 15.414416 12 C 1.323236 2.200138 1.340132 7.186847 14.608326 13 C 3.609594 2.432426 1.452928 4.917281 12.394864 14 C 4.477702 2.869637 2.437256 3.778315 11.396403 15 C 4.908180 3.725933 3.280183 3.578998 10.942624 16 C 5.522299 4.199305 4.190869 3.980794 11.055334 17 C 6.093000 5.139402 5.117322 4.769593 11.250038 18 C 6.353483 5.808032 5.486461 5.035706 11.094024 19 C 5.624580 5.333312 4.734162 4.995464 11.315433 20 C 4.742409 4.251983 3.527567 4.469568 11.385819 21 C 5.768825 4.327160 3.756174 2.409090 9.969772 22 C 7.076961 5.392192 5.045147 1.301699 8.892143 23 C 9.189228 7.257016 7.183340 2.307274 7.781938 24 C 9.292017 7.566221 7.256646 1.377066 6.880178 25 C 10.617060 8.979302 8.586382 2.459748 5.404348 26 C 11.798394 10.040886 9.746102 3.737702 4.845918 27 C 13.030456 11.342550 10.983418 4.877325 3.522988 28 C 13.199960 11.689132 11.193609 5.074869 2.609861 29 C 12.164262 10.800580 10.208068 4.229825 3.523505 30 C 10.838854 9.427125 8.867613 2.846117 4.846649 31 C 14.557445 13.095133 12.564516 6.476888 1.174410 32 H 2.151203 2.100231 3.131405 8.554116 16.161177 33 H 2.151206 3.228118 2.128580 7.333985 14.530707 34 H 5.846955 4.195143 4.457477 4.075612 11.154365 35 H 7.381108 6.887717 6.570597 5.489667 10.832101 36 H 6.016143 4.873181 4.029896 2.575773 9.748509 37 H 10.051078 8.035838 8.076441 3.350269 7.744514 38 H 11.845984 9.957048 9.790550 4.092145 5.646412 39 H 13.941962 12.180686 11.882690 5.839564 3.503591 40 H 12.476743 11.273178 10.585940 4.862369 3.504631 41 H 10.060124 8.801198 8.147638 2.480013 5.661790 42 H 3.934453 3.308124 2.069374 4.966253 12.183279 43 H 4.156228 2.791637 2.085166 5.149813 12.525180 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480964 2.536720 0.000000 14 C 4.054150 3.611993 1.517844 0.000000 15 C 4.643469 4.111997 2.696255 1.578180 0.000000 16 C 5.018792 5.024227 3.890487 2.589619 1.476069 17 C 5.721314 5.707376 4.983692 3.826464 2.448055 18 C 6.284795 5.839760 5.305629 4.376430 2.812230 19 C 5.786405 4.939665 4.521233 3.907056 2.443117 20 C 4.862828 3.893963 3.188276 2.690078 1.466994 21 C 5.469274 4.784437 2.599326 1.466896 1.586833 22 C 6.605623 6.170814 3.887926 2.619239 2.680067 23 C 8.505078 8.403957 6.089649 4.792486 4.887716 24 C 8.791178 8.374760 6.050720 4.834496 4.713759 25 C 10.188584 9.645486 7.336051 6.189600 5.939203 26 C 11.279528 10.864697 8.501310 7.333449 7.179417 27 C 12.569118 12.057136 9.711853 8.584781 8.345367 28 C 12.872159 12.164403 9.906025 8.852172 8.464840 29 C 11.937517 11.096700 8.933444 7.939087 7.450713 30 C 10.574347 9.793479 7.604694 6.569542 6.121580 31 C 14.267409 13.500898 11.268128 10.247440 9.819193 32 H 1.080246 3.137529 4.463064 4.870457 5.410032 33 H 3.151429 1.079548 2.875803 4.061248 4.422910 34 H 5.108606 5.453518 4.159811 2.758248 2.217400 35 H 7.335356 6.886372 6.353182 5.387846 3.813741 36 H 5.941126 4.879578 2.757067 2.175028 2.211891 37 H 9.280055 9.328538 7.031410 5.733272 5.865866 38 H 11.216786 10.979354 8.587179 7.388018 7.377959 39 H 13.423410 12.993757 10.617316 9.476400 9.294600 40 H 12.358423 11.375424 9.327263 8.419066 7.830200 41 H 9.895309 8.986887 6.909372 5.948614 5.393309 42 H 4.146799 2.666877 1.086033 2.177917 2.916966 43 H 3.904090 3.176379 1.092792 2.119450 3.567897 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412412 1.445836 0.000000 19 C 2.785156 2.390183 1.354043 0.000000 20 C 2.439418 2.727577 2.345790 1.339296 0.000000 21 C 2.639329 3.742494 4.076558 3.661195 2.644256 22 C 3.098928 4.148785 4.668501 4.602329 3.857258 23 C 4.749320 5.610046 6.343185 6.641932 6.123329 24 C 4.811483 5.548322 5.976864 6.152836 5.720009 25 C 6.044120 6.595328 6.831900 7.030329 6.759927 26 C 7.159114 7.710176 8.056159 8.351609 8.087658 27 C 8.345830 8.784990 8.996569 9.293375 9.131944 28 C 8.575901 8.897023 8.881789 9.098186 9.044419 29 C 7.680108 7.960607 7.796831 7.909790 7.886827 30 C 6.373521 6.759509 6.696026 6.786306 6.657142 31 C 9.931369 10.175748 10.075051 10.294963 10.316294 32 H 5.543409 6.167387 6.856834 6.517652 5.702962 33 H 5.509693 6.108078 5.995150 4.913897 3.917764 34 H 1.082046 2.112299 3.396601 3.867126 3.430173 35 H 3.310426 2.180535 1.088826 2.160925 3.326603 36 H 3.477927 4.396258 4.395640 3.717402 2.708309 37 H 5.579947 6.385959 7.206045 7.610274 7.134829 38 H 7.260498 7.901226 8.426771 8.776862 8.433064 39 H 9.230043 9.678804 9.961266 10.309185 10.139861 40 H 8.139135 8.315980 7.965658 8.002106 8.075666 41 H 5.783602 6.130158 5.912196 5.876756 5.767556 42 H 4.309684 5.251576 5.279820 4.283497 2.976611 43 H 4.675600 5.871662 6.293825 5.559911 4.224994 21 22 23 24 25 21 C 0.000000 22 C 1.477319 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612501 2.217145 1.367516 0.000000 25 C 4.864865 3.588927 2.539663 1.475982 0.000000 26 C 6.094367 4.721477 3.028016 2.508412 1.400610 27 C 7.280125 5.974192 4.409512 3.779669 2.421944 28 C 7.451679 6.309564 5.209359 4.270341 2.794488 29 C 6.492472 5.521917 4.951009 3.765558 2.422123 30 C 5.132670 4.136972 3.768981 2.486387 1.400046 31 C 8.830062 7.727741 6.620696 5.705776 4.229938 32 H 6.294377 7.318657 9.048306 9.453500 10.878852 33 H 5.001422 6.454793 8.791507 8.601589 9.777492 34 H 2.953070 3.062775 4.298988 4.664121 5.989172 35 H 4.927755 5.331569 6.760954 6.310300 6.977188 36 H 1.085129 2.130263 4.480418 3.913914 4.952803 37 H 4.931737 3.482765 1.080095 2.211489 2.943713 38 H 6.289482 4.841152 2.736582 2.738303 2.162817 39 H 8.221007 6.865541 5.070299 4.653189 3.404455 40 H 6.953125 6.157472 5.890447 4.632891 3.404763 41 H 4.483933 3.744218 4.036250 2.679338 2.147717 42 H 2.759098 4.154205 6.485979 6.218762 7.372112 43 H 3.083920 4.120993 6.096830 6.160490 7.451976 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788399 2.425786 1.399084 0.000000 30 C 2.413171 2.788078 2.407808 1.386074 0.000000 31 C 3.720135 2.454027 1.435451 2.454276 3.720591 32 H 11.912327 13.227538 13.598135 12.713056 11.340663 33 H 11.050115 12.174281 12.167134 11.030675 9.782684 34 H 6.959606 8.219321 8.623564 7.872637 6.547381 35 H 8.154287 8.974487 8.768487 7.693922 6.725591 36 H 6.256186 7.326025 7.327083 6.256636 4.968721 37 H 2.921819 4.252295 5.282896 5.304683 4.305311 38 H 1.084245 2.131024 3.384522 3.872485 3.402052 39 H 2.146626 1.083921 2.157517 3.407779 3.871985 40 H 3.872440 3.407942 2.156919 1.084046 2.147468 41 H 3.392708 3.871348 3.392072 2.144440 1.083302 42 H 8.614301 9.736360 9.782352 8.714323 7.446224 43 H 8.520918 9.749024 10.031754 9.148345 7.830385 31 32 33 34 35 31 C 0.000000 32 H 15.005843 0.000000 33 H 13.455858 4.167121 0.000000 34 H 10.010529 5.501820 6.078970 0.000000 35 H 9.871587 7.869054 6.989105 4.191396 0.000000 36 H 8.645325 6.864037 4.862296 3.962508 5.183446 37 H 6.622781 9.745151 9.769961 5.003878 7.564187 38 H 4.583033 11.781224 11.258110 6.901483 8.593601 39 H 2.675866 14.044930 13.147288 9.023068 9.925935 40 H 2.676413 13.174968 11.215675 8.455575 7.785670 41 H 4.595970 10.706049 8.909712 6.113008 5.972902 42 H 11.091200 5.195912 2.573469 4.785732 6.274821 43 H 11.396697 4.810458 3.531436 4.753198 7.328258 36 37 38 39 40 36 H 0.000000 37 H 5.552363 0.000000 38 H 6.594012 2.277358 0.000000 39 H 8.315487 4.705059 2.453564 0.000000 40 H 6.587266 6.322560 4.956497 4.303143 0.000000 41 H 4.190433 4.777898 4.296349 4.955258 2.475174 42 H 2.491912 7.491309 8.827125 10.691416 8.993054 43 H 3.229396 6.972591 8.523999 10.600559 9.605288 41 42 43 41 H 0.000000 42 H 6.652771 0.000000 43 H 7.230814 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257516 0.0643166 0.0619432 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4023984456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3682555740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3433. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3247 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3433. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452168 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004181 -0.000006622 0.000027427 2 9 0.000003603 -0.000000499 0.000000557 3 9 -0.000003993 -0.000000137 -0.000000162 4 8 0.000001495 0.000000483 0.000003311 5 1 -0.000000433 0.000000194 -0.000002559 6 7 0.000000002 0.000002369 0.000001018 7 7 -0.000005537 0.000004093 0.000000662 8 7 0.000001008 -0.000001341 0.000001114 9 7 -0.000004751 0.000011797 -0.000002793 10 7 0.009144910 -0.013149874 -0.029210748 11 6 0.000000096 0.000001331 0.000000170 12 6 0.000004487 0.000000477 -0.000000437 13 6 0.000003552 -0.000000799 0.000004033 14 6 -0.000012742 -0.000000518 -0.000018048 15 6 0.000001127 0.000006827 0.000019320 16 6 -0.000002321 -0.000002974 -0.000002402 17 6 -0.000001942 -0.000004449 -0.000003216 18 6 -0.000001007 0.000002978 -0.000000392 19 6 -0.000001742 -0.000007252 -0.000001576 20 6 0.000001117 0.000009490 -0.000001401 21 6 0.000009079 -0.000004578 0.000001959 22 6 -0.000007386 0.000024178 0.000022050 23 6 -0.000005990 -0.000018154 -0.000009640 24 6 0.000010322 0.000022257 0.000009911 25 6 0.000017885 -0.000033852 -0.000074760 26 6 -0.000044668 -0.000005305 0.000130147 27 6 -0.000043698 -0.000357493 -0.000054074 28 6 -0.000227310 0.000319345 0.000721592 29 6 0.000141771 0.000218683 -0.000256230 30 6 -0.000023607 0.000097145 0.000088176 31 6 -0.008950832 0.012865123 0.028586231 32 1 0.000000988 0.000001384 -0.000000027 33 1 -0.000000520 0.000002248 -0.000000120 34 1 -0.000001233 -0.000000122 0.000002753 35 1 -0.000001011 -0.000002061 0.000002098 36 1 0.000006319 -0.000006767 0.000002840 37 1 -0.000000347 -0.000003925 -0.000000909 38 1 -0.000002273 0.000008785 0.000016372 39 1 0.000005857 0.000001805 -0.000010054 40 1 -0.000001886 -0.000011583 -0.000005262 41 1 -0.000003597 0.000006072 0.000013128 42 1 -0.000005297 0.000004514 -0.000002650 43 1 0.000004684 0.000006726 0.000002587 ------------------------------------------------------------------- Cartesian Forces: Max 0.029210748 RMS 0.004104835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313499 RMS 0.002169240 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 -- RFO/linear search Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329775 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99868 -0.00001 0.00000 -0.00001 -0.00001 2.99867 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92393 -0.00001 0.00000 -0.00001 -0.00001 1.92392 A16 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00358 -0.00000 0.00000 -0.00000 -0.00000 2.00357 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A26 2.02323 -0.00000 0.00000 -0.00001 -0.00001 2.02322 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16540 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A29 2.07648 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A30 2.09293 0.00000 0.00000 0.00000 0.00000 2.09294 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12873 -0.00001 0.00000 -0.00001 -0.00001 2.12872 A47 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A48 1.94704 0.00000 0.00000 0.00000 0.00000 1.94705 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19521 -0.00001 0.00000 -0.00002 -0.00002 2.19519 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09715 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13238 -0.00000 0.00000 -0.00000 -0.00000 3.13237 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D5 -0.84851 -0.00000 0.00000 -0.00000 -0.00000 -0.84851 D6 1.67868 0.00000 0.00000 0.00000 0.00000 1.67868 D7 2.90059 -0.00000 0.00000 -0.00000 -0.00000 2.90058 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11746 -0.00000 0.00000 -0.00000 -0.00000 3.11746 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11916 0.00000 0.00000 0.00000 0.00000 -3.11915 D19 0.02079 0.00000 0.00000 0.00000 0.00000 0.02079 D20 -0.84252 0.00001 0.00000 0.00001 0.00001 -0.84251 D21 -2.99697 0.00001 0.00000 0.00001 0.00001 -2.99697 D22 1.21330 0.00000 0.00000 0.00001 0.00001 1.21331 D23 2.27011 0.00000 0.00000 0.00001 0.00001 2.27012 D24 0.11565 0.00000 0.00000 0.00001 0.00001 0.11566 D25 -1.95726 0.00000 0.00000 0.00000 0.00000 -1.95725 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13505 D30 1.17848 -0.00000 0.00000 -0.00000 -0.00000 1.17848 D31 -1.30549 -0.00000 0.00000 -0.00000 -0.00000 -1.30550 D32 -2.61146 -0.00000 0.00000 -0.00000 -0.00000 -2.61147 D33 -2.99301 -0.00000 0.00000 -0.00000 -0.00000 -2.99301 D34 0.80620 -0.00000 0.00000 -0.00000 -0.00000 0.80620 D35 -0.49977 -0.00000 0.00000 -0.00000 -0.00000 -0.49977 D36 -0.89591 -0.00000 0.00000 -0.00000 -0.00000 -0.89591 D37 2.90330 -0.00000 0.00000 -0.00000 -0.00000 2.90330 D38 1.59733 -0.00000 0.00000 -0.00000 -0.00000 1.59733 D39 -0.03289 -0.00000 0.00000 -0.00000 -0.00000 -0.03289 D40 -2.58412 -0.00000 0.00000 -0.00000 -0.00000 -2.58412 D41 2.44137 0.00000 0.00000 0.00000 0.00000 2.44137 D42 -0.10987 0.00000 0.00000 0.00000 0.00000 -0.10986 D43 0.08216 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D44 2.67903 -0.00000 0.00000 -0.00000 -0.00000 2.67903 D45 -2.39980 -0.00000 0.00000 -0.00000 -0.00000 -2.39980 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87287 -0.00000 0.00000 -0.00000 -0.00000 -2.87287 D48 0.28473 0.00000 0.00000 0.00000 0.00000 0.28474 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90594 0.00000 0.00000 0.00000 0.00000 2.90594 D51 2.31280 0.00000 0.00000 0.00000 0.00000 2.31280 D52 -0.81278 0.00000 0.00000 0.00000 0.00000 -0.81278 D53 0.01616 -0.00000 0.00000 -0.00000 -0.00000 0.01616 D54 3.06255 -0.00000 0.00000 -0.00000 -0.00000 3.06255 D55 -2.55518 0.00000 0.00000 0.00000 0.00000 -2.55518 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06717 -0.00000 0.00000 -0.00000 -0.00000 -2.06717 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57429 0.00000 0.00000 0.00000 0.00000 -2.57429 D61 2.28065 0.00000 0.00000 0.00001 0.00001 2.28065 D62 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D66 2.91808 -0.00000 0.00000 -0.00000 -0.00000 2.91808 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45769 0.00000 0.00000 0.00000 0.00000 0.45769 D69 0.48159 0.00000 0.00000 0.00000 0.00000 0.48159 D70 -2.49322 0.00000 0.00000 0.00000 0.00000 -2.49322 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71499 -0.00000 0.00000 -0.00000 -0.00000 2.71499 D73 2.79698 -0.00000 0.00000 -0.00000 -0.00000 2.79698 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05442 0.00001 0.00000 0.00002 0.00002 -0.05440 D76 3.07057 0.00001 0.00000 0.00002 0.00002 3.07059 D77 1.28287 0.00001 0.00000 0.00001 0.00001 1.28288 D78 -1.87533 0.00001 0.00000 0.00001 0.00001 -1.87532 D79 -2.67211 0.00001 0.00000 0.00002 0.00002 -2.67209 D80 0.45287 0.00001 0.00000 0.00001 0.00001 0.45289 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D83 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D84 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D85 -2.95884 0.00001 0.00000 0.00001 0.00001 -2.95883 D86 0.18337 0.00001 0.00000 0.00001 0.00001 0.18338 D87 0.19295 0.00001 0.00000 0.00001 0.00001 0.19296 D88 -2.94804 0.00001 0.00000 0.00001 0.00001 -2.94802 D89 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02125 0.00000 0.00000 0.00000 0.00000 0.02126 D91 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D92 -3.12095 0.00000 0.00000 0.00000 0.00000 -3.12094 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12520 0.00000 0.00000 0.00000 0.00000 3.12520 D100 -0.01040 0.00000 0.00000 0.00000 0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033313 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044213 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724599 5.242450 7.313855 2 9 0 -1.080024 8.009788 3.878665 3 9 0 3.941610 9.709740 4.072351 4 8 0 3.115258 5.632701 4.851718 5 1 0 3.284216 5.417942 3.912638 6 7 0 5.203974 7.490376 0.929301 7 7 0 4.350581 6.050415 2.435876 8 7 0 4.957068 7.086198 3.063817 9 7 0 2.066573 7.505337 8.474813 10 7 0 -0.531539 9.405976 15.366390 11 6 0 4.522657 6.341793 1.159047 12 6 0 5.454843 7.931951 2.151197 13 6 0 4.960982 7.155386 4.515090 14 6 0 3.562914 6.916758 5.055750 15 6 0 2.448762 8.029955 4.955195 16 6 0 1.092543 7.556665 4.615408 17 6 0 0.153198 8.430640 4.204984 18 6 0 0.393501 9.849572 4.344023 19 6 0 1.682678 10.263305 4.327441 20 6 0 2.691017 9.393828 4.472244 21 6 0 3.117979 7.538707 6.307545 22 6 0 2.336829 6.872564 7.369857 23 6 0 1.064947 5.466659 8.879994 24 6 0 1.345064 6.721084 9.346967 25 6 0 0.942663 7.282449 10.651313 26 6 0 0.402226 6.472346 11.658085 27 6 0 0.018495 7.014518 12.873895 28 6 0 0.177570 8.386622 13.101634 29 6 0 0.722903 9.205863 12.106919 30 6 0 1.100952 8.652291 10.893843 31 6 0 -0.216289 8.952900 14.359846 32 1 0 4.143797 5.702510 0.375010 33 1 0 5.979418 8.837398 2.416548 34 1 0 0.857109 6.505114 4.713569 35 1 0 -0.447778 10.486905 4.611599 36 1 0 3.762549 8.312248 6.712105 37 1 0 0.506968 4.674567 9.357339 38 1 0 0.286880 5.405498 11.502846 39 1 0 -0.397737 6.380025 13.647869 40 1 0 0.846730 10.267909 12.285418 41 1 0 1.523471 9.280536 10.119042 42 1 0 5.360670 8.121270 4.809681 43 1 0 5.604171 6.365238 4.910271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227294 0.000000 3 F 5.948039 5.305107 0.000000 4 O 2.854531 4.919123 4.232319 0.000000 5 H 3.745862 5.075964 4.344791 0.978028 0.000000 6 N 7.610634 6.961119 4.049433 4.816539 4.108620 7 N 5.598506 5.950820 4.029388 2.745323 1.928208 8 N 5.648990 6.161451 2.988522 2.949832 2.510381 9 N 2.566209 5.592864 5.268475 4.211096 5.162685 10 N 9.341757 11.585250 12.151406 11.751386 12.714277 11 C 6.849770 6.447368 4.490882 4.014897 3.157452 12 C 6.913840 6.759785 3.023449 4.248886 3.759594 13 C 4.686852 6.134231 2.785653 2.416316 2.488615 14 C 3.358831 4.912955 2.985169 1.375074 1.905473 15 C 3.722616 3.689397 2.414475 2.490332 2.933858 16 C 3.610637 2.338410 3.612178 2.801581 3.141887 17 C 4.722175 1.343294 4.000719 4.125594 4.354893 18 C 5.640682 2.402632 3.561241 5.044573 5.308641 19 C 5.842038 3.593364 2.339717 4.875412 5.120012 20 C 5.122759 4.060622 1.350444 3.803953 4.058659 21 C 2.868269 4.872844 3.223018 2.398395 3.203257 22 C 1.742192 5.015635 4.636641 2.912771 3.868570 23 C 1.714117 6.006804 7.027969 4.523090 5.440785 24 C 2.542430 6.119162 6.595126 4.952316 5.915270 25 C 3.988940 7.105565 7.626806 6.409145 7.373533 26 C 4.704641 8.067228 8.975039 7.375105 8.331241 27 C 6.079890 9.116549 10.006110 8.709459 9.670476 28 C 6.765907 9.315938 9.871503 9.180152 10.144059 29 C 6.299643 8.507956 8.669963 8.433789 9.383758 30 C 4.983198 7.374428 7.464603 7.048591 7.997805 31 C 8.196369 10.558914 11.121757 10.607894 11.571241 32 H 7.362863 6.699809 5.456107 4.593875 3.651667 33 H 7.416923 7.256614 2.766825 4.939995 4.603812 34 H 3.018004 2.591061 4.493877 2.424753 2.777459 35 H 6.286948 2.659518 4.490156 6.026291 6.333302 36 H 3.733498 5.618753 2.992215 3.325658 4.054976 37 H 2.445596 6.607429 8.067269 5.293563 6.157148 38 H 4.431846 8.171835 9.332513 7.231102 8.160602 39 H 6.776290 9.927688 11.027578 9.501152 10.452612 40 H 7.123365 8.915436 8.794561 9.049380 9.978325 41 H 4.920941 6.880065 6.526414 6.601908 7.519262 42 H 5.270627 6.508592 2.254024 3.352107 3.524817 43 H 4.699889 6.960404 3.827782 2.595136 2.697191 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354615 0.000000 9 N 8.171797 6.618327 6.148944 0.000000 10 N 15.652322 14.222977 13.669655 7.606343 0.000000 11 C 1.355072 1.320910 2.090694 7.804269 15.387745 12 C 1.323236 2.200140 1.340132 7.186828 14.582553 13 C 3.609590 2.432422 1.452926 4.917263 12.368656 14 C 4.477689 2.869618 2.437247 3.778287 11.369699 15 C 4.908173 3.725917 3.280181 3.578967 10.916438 16 C 5.522286 4.199281 4.190862 3.980750 11.029107 17 C 6.092991 5.139381 5.117319 4.769552 11.224844 18 C 6.353486 5.808020 5.486466 5.035676 11.070007 19 C 5.624590 5.333307 4.734172 4.995443 11.291420 20 C 4.742418 4.251982 3.527578 4.469551 11.360785 21 C 5.768814 4.327139 3.756165 2.409071 9.943257 22 C 7.076933 5.392151 5.045124 1.301679 8.865114 23 C 9.189150 7.256914 7.183273 2.307300 7.755020 24 C 9.291937 7.566116 7.256573 1.377055 6.853009 25 C 10.616945 8.979154 8.586271 2.459676 5.377229 26 C 11.798304 10.040750 9.746016 3.737692 4.819713 27 C 13.030309 11.342341 10.983272 4.877238 3.497734 28 C 13.199760 11.688895 11.193411 5.074688 2.582836 29 C 12.163965 10.800276 10.207783 4.229590 3.498260 30 C 10.838678 9.426932 8.867445 2.845986 4.820450 31 C 14.556709 13.094341 12.563776 6.476149 1.147951 32 H 2.151204 2.100231 3.131404 8.554055 16.134309 33 H 2.151206 3.228119 2.128581 7.333983 14.505662 34 H 5.846936 4.195114 4.457466 4.075562 11.127711 35 H 7.381112 6.887704 6.570601 5.489639 10.809300 36 H 6.016145 4.873172 4.029898 2.575768 9.722761 37 H 10.050993 8.035730 8.076371 3.350296 7.718383 38 H 11.845859 9.956883 9.790434 4.092140 5.621442 39 H 13.941808 12.180474 11.882540 5.839491 3.482470 40 H 12.476444 11.272874 10.585654 4.862153 3.483524 41 H 10.059926 8.800981 8.147447 2.479875 5.636796 42 H 3.934454 3.308121 2.069374 4.966251 12.157825 43 H 4.156226 2.791636 2.085166 5.149795 12.498938 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480960 2.536719 0.000000 14 C 4.054132 3.611986 1.517844 0.000000 15 C 4.643454 4.111999 2.696259 1.578181 0.000000 16 C 5.018767 5.024226 3.890489 2.589617 1.476072 17 C 5.721292 5.707379 4.983696 3.826462 2.448056 18 C 6.284784 5.839772 5.305637 4.376429 2.812229 19 C 5.786403 4.939684 4.521244 3.907057 2.443115 20 C 4.862828 3.893980 3.188291 2.690085 1.466997 21 C 5.469255 4.784433 2.599324 1.466893 1.586829 22 C 6.605583 6.170797 3.887913 2.619223 2.680052 23 C 8.504976 8.403901 6.089603 4.792438 4.887685 24 C 8.791075 8.374700 6.050663 4.834428 4.713699 25 C 10.188439 9.645393 7.335957 6.189489 5.939096 26 C 11.279396 10.864636 8.501246 7.333367 7.179358 27 C 12.568918 12.057024 9.711727 8.584629 8.345245 28 C 12.871926 12.164226 9.905842 8.851965 8.464631 29 C 11.937208 11.096419 8.933177 7.938807 7.450403 30 C 10.574153 9.793321 7.604542 6.569373 6.121392 31 C 14.266625 13.500193 11.267405 10.246680 9.818441 32 H 1.080246 3.137529 4.463059 4.870437 5.410013 33 H 3.151430 1.079548 2.875805 4.061248 4.422920 34 H 5.108575 5.453510 4.159809 2.758246 2.217404 35 H 7.335346 6.886386 6.353190 5.387845 3.813739 36 H 5.941120 4.879587 2.757072 2.175030 2.211891 37 H 9.279945 9.328478 7.031364 5.733227 5.865838 38 H 11.216622 10.979260 8.587087 7.387919 7.377888 39 H 13.423204 12.993638 10.617189 9.476251 9.294482 40 H 12.358113 11.375142 9.326997 8.418786 7.829886 41 H 9.895091 8.986708 6.909198 5.948420 5.393091 42 H 4.146798 2.666880 1.086033 2.177918 2.916972 43 H 3.904089 3.176379 1.092792 2.119450 3.567900 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412412 1.445837 0.000000 19 C 2.785154 2.390181 1.354042 0.000000 20 C 2.439423 2.727578 2.345788 1.339293 0.000000 21 C 2.639326 3.742490 4.076554 3.661193 2.644258 22 C 3.098908 4.148767 4.668487 4.602318 3.857251 23 C 4.749271 5.610007 6.343169 6.641922 6.123317 24 C 4.811404 5.548253 5.976818 6.152800 5.719972 25 C 6.043989 6.595207 6.831809 7.030255 6.759849 26 C 7.159021 7.710100 8.056130 8.351603 8.087641 27 C 8.345664 8.784848 8.996492 9.293330 9.131880 28 C 8.575665 8.896791 8.881587 9.098007 9.044238 29 C 7.679793 7.960283 7.796501 7.909464 7.886512 30 C 6.373320 6.759305 6.695828 6.786119 6.656960 31 C 9.930588 10.174993 10.074352 10.294289 10.315596 32 H 5.543377 6.167356 6.856815 6.517643 5.702958 33 H 5.509701 6.108092 5.995175 4.913928 3.917790 34 H 1.082046 2.112297 3.396600 3.867125 3.430178 35 H 3.310425 2.180536 1.088826 2.160923 3.326601 36 H 3.477927 4.396258 4.395642 3.717406 2.708316 37 H 5.579901 6.385922 7.206031 7.610267 7.134819 38 H 7.260400 7.901148 8.426737 8.776842 8.433031 39 H 9.229884 9.678668 9.961193 10.309139 10.139798 40 H 8.138816 8.315645 7.965311 8.001764 8.075339 41 H 5.783374 6.129930 5.911977 5.876548 5.767350 42 H 4.309690 5.251584 5.279833 4.283514 2.976628 43 H 4.675600 5.871663 6.293831 5.559921 4.225008 21 22 23 24 25 21 C 0.000000 22 C 1.477312 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612454 2.217094 1.367520 0.000000 25 C 4.864771 3.588824 2.539610 1.475932 0.000000 26 C 6.094319 4.721415 3.027936 2.508402 1.400689 27 C 7.280009 5.974048 4.409329 3.779565 2.421930 28 C 7.451484 6.309360 5.209210 4.270196 2.794394 29 C 6.492191 5.521666 4.950928 3.765441 2.422108 30 C 5.132505 4.136822 3.768970 2.486358 1.400123 31 C 8.829317 7.726976 6.619987 5.705066 4.229278 32 H 6.294354 7.318610 9.048187 9.453382 10.878689 33 H 5.001428 6.454789 8.791474 8.601554 9.777429 34 H 2.953067 3.062753 4.298916 4.664024 5.989021 35 H 4.927751 5.331556 6.760947 6.310262 6.977107 36 H 1.085129 2.130260 4.480421 3.913890 4.952737 37 H 4.931726 3.482767 1.080097 2.211503 2.943680 38 H 6.289424 4.841091 2.736509 2.738308 2.162892 39 H 8.220898 6.865411 5.070140 4.653110 3.404466 40 H 6.952847 6.157232 5.890376 4.632796 3.404772 41 H 4.483741 3.744048 4.036229 2.679314 2.147791 42 H 2.759101 4.154201 6.485957 6.218728 7.372047 43 H 3.083918 4.120979 6.096777 6.160430 7.451879 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788620 2.426198 1.399285 0.000000 30 C 2.413389 2.788300 2.407810 1.385971 0.000000 31 C 3.719573 2.453670 1.434885 2.453926 3.720035 32 H 11.912170 13.227306 13.597881 12.712738 11.340458 33 H 11.050092 12.174218 12.166991 11.030413 9.782547 34 H 6.959475 8.219105 8.623310 7.872337 6.547184 35 H 8.154272 8.974431 8.768291 7.693594 6.725397 36 H 6.256175 7.325961 7.326915 6.256358 4.968568 37 H 2.921714 4.252076 5.282765 5.304665 4.305340 38 H 1.084236 2.130904 3.384549 3.872699 3.402243 39 H 2.146556 1.083912 2.157727 3.408184 3.872198 40 H 3.872652 3.408347 2.157133 1.084037 2.147401 41 H 3.392901 3.871564 3.392106 2.144328 1.083297 42 H 8.614276 9.736287 9.782199 8.714064 7.446087 43 H 8.520839 9.748879 10.031571 9.148097 7.830245 31 32 33 34 35 31 C 0.000000 32 H 15.005034 0.000000 33 H 13.455203 4.167122 0.000000 34 H 10.009720 5.501780 6.078971 0.000000 35 H 9.870921 7.869034 6.989132 4.191395 0.000000 36 H 8.644625 6.864026 4.862314 3.962507 5.183447 37 H 6.622108 9.745020 9.769925 5.003809 7.564183 38 H 4.582542 11.781034 11.258051 6.901347 8.593585 39 H 2.675728 14.044691 13.147218 9.022860 9.925882 40 H 2.676287 13.174648 11.215411 8.455272 7.785320 41 H 4.595490 10.705818 8.909559 6.112785 5.972694 42 H 11.090525 5.195911 2.573475 4.785735 6.274834 43 H 11.395974 4.810457 3.531436 4.753194 7.328263 36 37 38 39 40 36 H 0.000000 37 H 5.552369 0.000000 38 H 6.593987 2.277257 0.000000 39 H 8.315425 4.704862 2.453473 0.000000 40 H 6.586989 6.322544 4.956702 4.303558 0.000000 41 H 4.190259 4.777910 4.296509 4.955464 2.475090 42 H 2.491923 7.491287 8.827073 10.691340 8.992795 43 H 3.229400 6.972536 8.523891 10.600412 9.605044 41 42 43 41 H 0.000000 42 H 6.652617 0.000000 43 H 7.230655 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258340 0.0643737 0.0619957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2742024049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2400492882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2425 2268. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3233 1110. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464439 A.U. after 11 cycles NFock= 11 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 0.000022990 -0.000000880 -0.000017267 2 9 -0.000003494 -0.000002770 -0.000001577 3 9 0.000000894 0.000001802 -0.000000988 4 8 0.000005897 -0.000000825 -0.000005505 5 1 -0.000000617 0.000002772 0.000001139 6 7 -0.000000567 0.000001980 -0.000001051 7 7 -0.000003695 0.000005467 -0.000001396 8 7 0.000003065 -0.000001351 -0.000000986 9 7 -0.000004231 -0.000007134 -0.000001660 10 7 -0.008294495 0.011921953 0.026487173 11 6 0.000000666 0.000002092 -0.000000400 12 6 0.000003736 -0.000001114 0.000000748 13 6 -0.000000208 -0.000000288 0.000004425 14 6 -0.000011137 -0.000000320 -0.000009443 15 6 -0.000002965 0.000016340 0.000008532 16 6 0.000003781 -0.000001231 -0.000003081 17 6 0.000002577 0.000001527 -0.000000383 18 6 -0.000002952 -0.000002823 -0.000000769 19 6 -0.000001949 0.000004072 -0.000001061 20 6 -0.000002364 -0.000007227 0.000000246 21 6 0.000010614 -0.000011858 0.000000592 22 6 -0.000002941 -0.000015000 -0.000022789 23 6 -0.000002009 0.000018712 0.000003826 24 6 -0.000004054 -0.000023262 -0.000006973 25 6 -0.000019334 0.000030209 0.000066299 26 6 0.000055020 -0.000000190 -0.000112782 27 6 0.000038478 0.000321773 0.000048305 28 6 0.000205776 -0.000292443 -0.000654159 29 6 -0.000129289 -0.000200360 0.000232808 30 6 0.000006154 -0.000086938 -0.000085345 31 6 0.008115740 -0.011670632 -0.025920361 32 1 0.000000998 0.000001383 -0.000000189 33 1 -0.000000582 0.000002251 0.000000064 34 1 -0.000000033 0.000000078 0.000005052 35 1 -0.000001811 -0.000001309 0.000001215 36 1 0.000007365 -0.000005035 0.000000066 37 1 0.000001026 0.000002761 -0.000000274 38 1 0.000006696 -0.000010753 -0.000014449 39 1 -0.000003201 -0.000005053 0.000009352 40 1 -0.000001446 0.000008682 0.000004935 41 1 0.000002851 -0.000006766 -0.000011280 42 1 -0.000005711 0.000005234 -0.000002848 43 1 0.000004760 0.000006476 0.000002237 ------------------------------------------------------------------- Cartesian Forces: Max 0.026487173 RMS 0.003722185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208043 RMS 0.001967025 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 -- RFO/linear search Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99867 0.00000 0.00000 0.00001 0.00001 2.99868 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09515 A7 2.27728 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92392 0.00001 0.00000 0.00001 0.00001 1.92393 A16 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00357 0.00000 0.00000 0.00000 0.00000 2.00358 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11378 A26 2.02322 0.00000 0.00000 0.00000 0.00000 2.02323 A27 2.16540 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A30 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12872 0.00000 0.00000 0.00000 0.00000 2.12872 A47 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A48 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94704 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19519 0.00001 0.00000 0.00002 0.00002 2.19521 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20786 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07287 0.00002 0.00000 0.00003 0.00003 2.07290 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13237 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D5 -0.84851 -0.00000 0.00000 -0.00000 -0.00000 -0.84851 D6 1.67868 -0.00000 0.00000 -0.00000 -0.00000 1.67867 D7 2.90058 0.00000 0.00000 0.00000 0.00000 2.90058 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11746 -0.00000 0.00000 -0.00000 -0.00000 3.11746 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11915 0.00000 0.00000 0.00000 0.00000 -3.11915 D19 0.02079 0.00000 0.00000 0.00000 0.00000 0.02079 D20 -0.84251 0.00000 0.00000 0.00001 0.00001 -0.84251 D21 -2.99697 0.00000 0.00000 0.00001 0.00001 -2.99696 D22 1.21331 0.00001 0.00000 0.00001 0.00001 1.21331 D23 2.27012 0.00000 0.00000 0.00000 0.00000 2.27012 D24 0.11566 0.00000 0.00000 0.00001 0.00001 0.11567 D25 -1.95725 0.00000 0.00000 0.00001 0.00001 -1.95725 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D30 1.17848 -0.00000 0.00000 -0.00000 -0.00000 1.17848 D31 -1.30550 -0.00000 0.00000 -0.00000 -0.00000 -1.30550 D32 -2.61147 -0.00000 0.00000 -0.00000 -0.00000 -2.61147 D33 -2.99301 -0.00000 0.00000 -0.00000 -0.00000 -2.99301 D34 0.80620 -0.00000 0.00000 -0.00000 -0.00000 0.80619 D35 -0.49977 -0.00000 0.00000 -0.00000 -0.00000 -0.49977 D36 -0.89591 -0.00000 0.00000 -0.00000 -0.00000 -0.89591 D37 2.90330 -0.00000 0.00000 -0.00000 -0.00000 2.90329 D38 1.59733 -0.00000 0.00000 -0.00000 -0.00000 1.59733 D39 -0.03289 0.00000 0.00000 0.00001 0.00001 -0.03288 D40 -2.58412 0.00000 0.00000 0.00001 0.00001 -2.58411 D41 2.44137 0.00000 0.00000 0.00000 0.00000 2.44137 D42 -0.10986 0.00000 0.00000 0.00001 0.00001 -0.10986 D43 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D44 2.67903 -0.00000 0.00000 -0.00000 -0.00000 2.67903 D45 -2.39980 -0.00000 0.00000 -0.00000 -0.00000 -2.39980 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87287 0.00000 0.00000 0.00000 0.00000 -2.87287 D48 0.28474 0.00000 0.00000 0.00001 0.00001 0.28474 D49 -0.25167 -0.00000 0.00000 -0.00000 -0.00000 -0.25167 D50 2.90594 0.00000 0.00000 0.00000 0.00000 2.90594 D51 2.31280 0.00000 0.00000 0.00000 0.00000 2.31280 D52 -0.81278 0.00000 0.00000 0.00000 0.00000 -0.81278 D53 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D54 3.06255 -0.00000 0.00000 -0.00000 -0.00000 3.06255 D55 -2.55518 0.00000 0.00000 0.00000 0.00000 -2.55518 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06717 -0.00000 0.00000 -0.00000 -0.00000 -2.06717 D59 -0.23754 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28065 -0.00000 0.00000 -0.00000 -0.00000 2.28065 D62 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20733 D65 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D66 2.91808 -0.00000 0.00000 -0.00000 -0.00000 2.91807 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45769 0.00000 0.00000 0.00000 0.00000 0.45769 D69 0.48159 -0.00000 0.00000 -0.00000 -0.00000 0.48159 D70 -2.49322 0.00000 0.00000 0.00000 0.00000 -2.49322 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71499 -0.00000 0.00000 -0.00000 -0.00000 2.71499 D73 2.79698 -0.00000 0.00000 -0.00000 -0.00000 2.79698 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05440 0.00001 0.00000 0.00001 0.00001 -0.05438 D76 3.07059 0.00001 0.00000 0.00001 0.00001 3.07060 D77 1.28288 0.00001 0.00000 0.00002 0.00002 1.28290 D78 -1.87532 0.00001 0.00000 0.00002 0.00002 -1.87530 D79 -2.67209 0.00001 0.00000 0.00001 0.00001 -2.67208 D80 0.45289 0.00001 0.00000 0.00001 0.00001 0.45290 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D83 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12269 D84 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D85 -2.95883 0.00001 0.00000 0.00002 0.00002 -2.95881 D86 0.18338 0.00001 0.00000 0.00002 0.00002 0.18339 D87 0.19296 0.00001 0.00000 0.00002 0.00002 0.19298 D88 -2.94802 0.00001 0.00000 0.00002 0.00002 -2.94801 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02126 0.00000 0.00000 0.00000 0.00000 0.02126 D91 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D92 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12094 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12520 -0.00000 0.00000 -0.00000 -0.00000 3.12520 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724787 5.242119 7.313124 2 9 0 -1.079836 8.009704 3.878064 3 9 0 3.941806 9.709629 4.071892 4 8 0 3.115459 5.632542 4.850949 5 1 0 3.284422 5.417862 3.911853 6 7 0 5.204218 7.490551 0.928688 7 7 0 4.350806 6.050463 2.435131 8 7 0 4.957280 7.086195 3.063169 9 7 0 2.066742 7.504937 8.474210 10 7 0 -0.538842 9.415910 15.389758 11 6 0 4.522901 6.341947 1.158328 12 6 0 5.455066 7.932025 2.150626 13 6 0 4.961172 7.155267 4.514449 14 6 0 3.563104 6.916586 5.055084 15 6 0 2.448949 8.029786 4.954610 16 6 0 1.092732 7.556525 4.614784 17 6 0 0.153389 8.430532 4.204419 18 6 0 0.393693 9.849452 4.343561 19 6 0 1.682873 10.263185 4.327015 20 6 0 2.691209 9.393691 4.471759 21 6 0 3.118163 7.538437 6.306928 22 6 0 2.337009 6.872219 7.369201 23 6 0 1.065130 5.466263 8.879297 24 6 0 1.345229 6.720656 9.346354 25 6 0 0.942814 7.281970 10.650774 26 6 0 0.402425 6.471908 11.657495 27 6 0 0.018687 7.014131 12.873400 28 6 0 0.177685 8.386025 13.101244 29 6 0 0.722920 9.205164 12.106676 30 6 0 1.101031 8.651718 10.893444 31 6 0 -0.216332 8.952448 14.359987 32 1 0 4.144056 5.702728 0.374232 33 1 0 5.979634 8.837451 2.416061 34 1 0 0.857298 6.504968 4.712870 35 1 0 -0.447586 10.486768 4.611181 36 1 0 3.762733 8.311949 6.711544 37 1 0 0.507154 4.674145 9.356599 38 1 0 0.287087 5.405053 11.502234 39 1 0 -0.397529 6.379593 13.647358 40 1 0 0.846718 10.267209 12.285253 41 1 0 1.523529 9.280058 10.118702 42 1 0 5.360849 8.121133 4.809118 43 1 0 5.604366 6.365095 4.909575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227339 0.000000 3 F 5.948059 5.305111 0.000000 4 O 2.854594 4.919136 4.232306 0.000000 5 H 3.745930 5.075975 4.344770 0.978026 0.000000 6 N 7.610710 6.961154 4.049410 4.816558 4.108641 7 N 5.598590 5.950845 4.029363 2.745344 1.928229 8 N 5.649048 6.161468 2.988497 2.949842 2.510389 9 N 2.566203 5.592879 5.268485 4.211139 5.162724 10 N 9.368915 11.609874 12.176065 11.778552 12.741429 11 C 6.849859 6.447405 4.490858 4.014921 3.157477 12 C 6.913897 6.759809 3.023425 4.248897 3.759605 13 C 4.686887 6.134234 2.785629 2.416316 2.488612 14 C 3.358868 4.912959 2.985158 1.375073 1.905469 15 C 3.722646 3.689400 2.414474 2.490334 2.933855 16 C 3.610680 2.338414 3.612175 2.801590 3.141893 17 C 4.722215 1.343297 4.000720 4.125603 4.354898 18 C 5.640712 2.402634 3.561244 5.044579 5.308641 19 C 5.842064 3.593368 2.339721 4.875414 5.120007 20 C 5.122781 4.060624 1.350446 3.803947 4.058646 21 C 2.868276 4.872850 3.223018 2.398399 3.203258 22 C 1.742179 5.015649 4.636649 2.912796 3.868591 23 C 1.714143 6.006854 7.027984 4.523172 5.440872 24 C 2.542472 6.119214 6.595158 4.952411 5.915364 25 C 3.989033 7.105653 7.626872 6.409288 7.373675 26 C 4.704740 8.067308 8.975044 7.375240 8.331379 27 C 6.080088 9.116687 10.006153 8.709679 9.670698 28 C 6.766092 9.316116 9.871663 9.180389 10.144294 29 C 6.299810 8.508179 8.670263 8.434065 9.384032 30 C 4.983285 7.374545 7.464768 7.048766 7.997977 31 C 8.197119 10.559598 11.122424 10.608695 11.572038 32 H 7.362964 6.699852 5.456084 4.593901 3.651696 33 H 7.416965 7.256633 2.766805 4.940002 4.603819 34 H 3.018053 2.591065 4.493873 2.424765 2.777473 35 H 6.286974 2.659520 4.490161 6.026299 6.333304 36 H 3.733495 5.618757 2.992213 3.325658 4.054971 37 H 2.445611 6.607483 8.067283 5.293644 6.157239 38 H 4.431949 8.171943 9.332541 7.231254 8.160763 39 H 6.776473 9.927835 11.027625 9.501367 10.452834 40 H 7.123525 8.915648 8.794872 9.049653 9.978597 41 H 4.921050 6.880179 6.526599 6.602109 7.519459 42 H 5.270646 6.508586 2.253997 3.352105 3.524813 43 H 4.699921 6.960410 3.827757 2.595136 2.697191 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171833 6.618377 6.148977 0.000000 10 N 15.678402 14.249816 13.695975 7.633197 0.000000 11 C 1.355071 1.320910 2.090696 7.804318 15.414411 12 C 1.323236 2.200138 1.340132 7.186854 14.608336 13 C 3.609593 2.432427 1.452928 4.917286 12.394878 14 C 4.477704 2.869634 2.437257 3.778316 11.396405 15 C 4.908190 3.725930 3.280189 3.578985 10.942602 16 C 5.522316 4.199305 4.190877 3.980769 11.055288 17 C 6.093017 5.139399 5.117330 4.769565 11.249976 18 C 6.353497 5.808027 5.486467 5.035683 11.093964 19 C 5.624589 5.333303 4.734165 4.995450 11.315396 20 C 4.742416 4.251975 3.527569 4.469560 11.385799 21 C 5.768828 4.327157 3.756175 2.409091 9.969774 22 C 7.076964 5.392190 5.045148 1.301699 8.892143 23 C 9.189231 7.257013 7.183339 2.307274 7.781937 24 C 9.292019 7.566218 7.256648 1.377066 6.880178 25 C 10.617063 8.979299 8.586386 2.459748 5.404347 26 C 11.798396 10.040883 9.746101 3.737700 4.845918 27 C 13.030458 11.342547 10.983420 4.877324 3.522988 28 C 13.199962 11.689130 11.193616 5.074869 2.609861 29 C 12.164265 10.800578 10.208078 4.229827 3.523505 30 C 10.838857 9.427122 8.867623 2.846120 4.846649 31 C 14.557447 13.095131 12.564523 6.476888 1.174410 32 H 2.151203 2.100231 3.131405 8.554112 16.161166 33 H 2.151206 3.228118 2.128580 7.333995 14.530725 34 H 5.846976 4.195149 4.457488 4.075582 11.154314 35 H 7.381122 6.887711 6.570603 5.489640 10.832026 36 H 6.016144 4.873177 4.029895 2.575781 9.748522 37 H 10.051081 8.035835 8.076439 3.350269 7.744510 38 H 11.845984 9.957044 9.790544 4.092140 5.646412 39 H 13.941963 12.180683 11.882690 5.839562 3.503591 40 H 12.476747 11.273176 10.585954 4.862372 3.504631 41 H 10.060127 8.801195 8.147652 2.480018 5.661790 42 H 3.934451 3.308123 2.069373 4.966259 12.183297 43 H 4.156228 2.791645 2.085167 5.149820 12.525203 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480965 2.536719 0.000000 14 C 4.054149 3.611996 1.517844 0.000000 15 C 4.643472 4.112010 2.696256 1.578180 0.000000 16 C 5.018799 5.024245 3.890489 2.589618 1.476069 17 C 5.721319 5.707395 4.983693 3.826463 2.448056 18 C 6.284796 5.839777 5.305629 4.376429 2.812230 19 C 5.786401 4.939679 4.521232 3.907055 2.443117 20 C 4.862824 3.893974 3.188275 2.690078 1.466994 21 C 5.469274 4.784441 2.599324 1.466896 1.586832 22 C 6.605623 6.170818 3.887925 2.619239 2.680064 23 C 8.505078 8.403960 6.089645 4.792485 4.887717 24 C 8.791176 8.374765 6.050722 4.834496 4.713750 25 C 10.188581 9.645492 7.336058 6.189602 5.939188 26 C 11.279526 10.864699 8.501309 7.333448 7.179409 27 C 12.569116 12.057140 9.711855 8.584781 8.345356 28 C 12.872155 12.164411 9.906036 8.852174 8.464821 29 C 11.937511 11.096713 8.933463 7.939092 7.450687 30 C 10.574342 9.793491 7.604712 6.569546 6.121555 31 C 14.267404 13.500908 11.268142 10.247442 9.819172 32 H 1.080246 3.137529 4.463065 4.870455 5.410032 33 H 3.151429 1.079548 2.875802 4.061254 4.422928 34 H 5.108619 5.453537 4.159814 2.758247 2.217400 35 H 7.335358 6.886389 6.353182 5.387846 3.813740 36 H 5.941125 4.879581 2.757063 2.175028 2.211891 37 H 9.280056 9.328541 7.031406 5.733271 5.865868 38 H 11.216785 10.979352 8.587168 7.388014 7.377957 39 H 13.423409 12.993759 10.617315 9.476399 9.294592 40 H 12.358417 11.375440 9.327289 8.419072 7.830169 41 H 9.895303 8.986902 6.909398 5.948620 5.393276 42 H 4.146797 2.666875 1.086033 2.177916 2.916963 43 H 3.904095 3.176376 1.092792 2.119450 3.567896 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412412 1.445836 0.000000 19 C 2.785155 2.390182 1.354043 0.000000 20 C 2.439419 2.727577 2.345790 1.339296 0.000000 21 C 2.639327 3.742494 4.076559 3.661198 2.644259 22 C 3.098921 4.148780 4.668500 4.602330 3.857259 23 C 4.749318 5.610048 6.343191 6.641938 6.123334 24 C 4.811464 5.548301 5.976848 6.152827 5.720005 25 C 6.044090 6.595292 6.831869 7.030310 6.759917 26 C 7.159099 7.710160 8.056147 8.351603 8.087654 27 C 8.345807 8.784962 8.996545 9.293361 9.131936 28 C 8.575860 8.896969 8.881739 9.098155 9.044402 29 C 7.680053 7.960532 7.796759 7.909744 7.886803 30 C 6.373468 6.759438 6.695959 6.786263 6.657119 31 C 9.931325 10.175688 10.074995 10.294928 10.316275 32 H 5.543413 6.167388 6.856830 6.517644 5.702956 33 H 5.509715 6.108104 5.995176 4.913921 3.917784 34 H 1.082046 2.112299 3.396600 3.867125 3.430173 35 H 3.310425 2.180535 1.088826 2.160925 3.326603 36 H 3.477926 4.396260 4.395644 3.717408 2.708314 37 H 5.579948 6.385965 7.206055 7.610283 7.134835 38 H 7.260500 7.901234 8.426781 8.776870 8.433067 39 H 9.230029 9.678788 9.961254 10.309178 10.139857 40 H 8.139068 8.315887 7.965565 8.002046 8.075635 41 H 5.783533 6.130066 5.912105 5.876697 5.767525 42 H 4.309683 5.251574 5.279817 4.283494 2.976608 43 H 4.675601 5.871663 6.293825 5.559910 4.224993 21 22 23 24 25 21 C 0.000000 22 C 1.477319 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612502 2.217145 1.367516 0.000000 25 C 4.864866 3.588927 2.539662 1.475982 0.000000 26 C 6.094365 4.721475 3.028017 2.508411 1.400610 27 C 7.280123 5.974191 4.409512 3.779668 2.421944 28 C 7.451680 6.309564 5.209357 4.270340 2.794487 29 C 6.492476 5.521918 4.951007 3.765558 2.422123 30 C 5.132675 4.136973 3.768979 2.486387 1.400046 31 C 8.830064 7.727741 6.620694 5.705776 4.229938 32 H 6.294376 7.318656 9.048305 9.453496 10.878845 33 H 5.001430 6.454800 8.791512 8.601598 9.777504 34 H 2.953065 3.062762 4.298978 4.664094 5.989136 35 H 4.927756 5.331567 6.760961 6.310281 6.977150 36 H 1.085129 2.130264 4.480418 3.913919 4.952811 37 H 4.931737 3.482765 1.080095 2.211489 2.943711 38 H 6.289477 4.841148 2.736585 2.738302 2.162817 39 H 8.221005 6.865539 5.070300 4.653189 3.404455 40 H 6.953131 6.157475 5.890444 4.632891 3.404763 41 H 4.483940 3.744221 4.036247 2.679338 2.147717 42 H 2.759095 4.154205 6.485976 6.218765 7.372121 43 H 3.083915 4.120990 6.096823 6.160493 7.451986 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788399 2.425786 1.399084 0.000000 30 C 2.413171 2.788078 2.407808 1.386074 0.000000 31 C 3.720135 2.454027 1.435451 2.454276 3.720591 32 H 11.912324 13.227533 13.598125 12.713043 11.340651 33 H 11.050120 12.174289 12.167149 11.030697 9.782704 34 H 6.959584 8.219292 8.623518 7.872578 6.547323 35 H 8.154272 8.974457 8.768423 7.693831 6.725508 36 H 6.256185 7.326027 7.327095 6.256656 4.968742 37 H 2.921821 4.252295 5.282893 5.304678 4.305306 38 H 1.084245 2.131024 3.384522 3.872485 3.402052 39 H 2.146626 1.083921 2.157517 3.407779 3.871985 40 H 3.872440 3.407943 2.156919 1.084046 2.147468 41 H 3.392708 3.871348 3.392072 2.144441 1.083302 42 H 8.614300 9.736363 9.782366 8.714347 7.446247 43 H 8.520916 9.749028 10.031772 9.148375 7.830413 31 32 33 34 35 31 C 0.000000 32 H 15.005832 0.000000 33 H 13.455875 4.167121 0.000000 34 H 10.010479 5.501832 6.078992 0.000000 35 H 9.871516 7.869050 6.989131 4.191395 0.000000 36 H 8.645338 6.864034 4.862301 3.962503 5.183450 37 H 6.622778 9.745151 9.769965 5.003872 7.564199 38 H 4.583033 11.781224 11.258107 6.901479 8.593613 39 H 2.675866 14.044928 13.147292 9.023047 9.925920 40 H 2.676413 13.174952 11.215703 8.455505 7.785552 41 H 4.595970 10.706033 8.909739 6.112937 5.972790 42 H 11.091218 5.195910 2.573467 4.785732 6.274817 43 H 11.396718 4.810465 3.531428 4.753201 7.328257 36 37 38 39 40 36 H 0.000000 37 H 5.552363 0.000000 38 H 6.594003 2.277368 0.000000 39 H 8.315485 4.705062 2.453565 0.000000 40 H 6.587293 6.322554 4.956498 4.303143 0.000000 41 H 4.190465 4.777892 4.296349 4.955258 2.475174 42 H 2.491908 7.491306 8.827114 10.691415 8.993087 43 H 3.229388 6.972582 8.523983 10.600556 9.605329 41 42 43 41 H 0.000000 42 H 6.652804 0.000000 43 H 7.230853 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257524 0.0643168 0.0619431 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4028900831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3687472014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2481 1700. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452169 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004239 -0.000006599 0.000027400 2 9 0.000003596 -0.000000499 0.000000582 3 9 -0.000003986 -0.000000126 -0.000000138 4 8 0.000001425 0.000000514 0.000003290 5 1 -0.000000393 0.000000176 -0.000002548 6 7 0.000000012 0.000002363 0.000001018 7 7 -0.000005450 0.000004039 0.000000666 8 7 0.000000828 -0.000001204 0.000001110 9 7 -0.000004708 0.000011779 -0.000002772 10 7 0.009145241 -0.013149966 -0.029210609 11 6 0.000000110 0.000001322 0.000000170 12 6 0.000004485 0.000000478 -0.000000439 13 6 0.000003572 -0.000000789 0.000003929 14 6 -0.000012579 -0.000000541 -0.000017751 15 6 0.000001124 0.000006694 0.000019046 16 6 -0.000002339 -0.000002936 -0.000002333 17 6 -0.000001973 -0.000004436 -0.000003166 18 6 -0.000000983 0.000002950 -0.000000352 19 6 -0.000001733 -0.000007223 -0.000001562 20 6 0.000001108 0.000009471 -0.000001393 21 6 0.000009024 -0.000004491 0.000001942 22 6 -0.000007354 0.000024153 0.000022057 23 6 -0.000005975 -0.000018159 -0.000009633 24 6 0.000010304 0.000022263 0.000009903 25 6 0.000017905 -0.000033856 -0.000074751 26 6 -0.000044734 -0.000005292 0.000130120 27 6 -0.000043658 -0.000357500 -0.000054058 28 6 -0.000227317 0.000319347 0.000721588 29 6 0.000141741 0.000218688 -0.000256241 30 6 -0.000023548 0.000097133 0.000088198 31 6 -0.008951162 0.012865214 0.028586093 32 1 0.000000986 0.000001385 -0.000000027 33 1 -0.000000522 0.000002249 -0.000000120 34 1 -0.000001208 -0.000000135 0.000002671 35 1 -0.000001020 -0.000002049 0.000002045 36 1 0.000006249 -0.000006707 0.000002836 37 1 -0.000000334 -0.000003931 -0.000000903 38 1 -0.000002265 0.000008784 0.000016375 39 1 0.000005850 0.000001806 -0.000010056 40 1 -0.000001880 -0.000011584 -0.000005259 41 1 -0.000003610 0.000006074 0.000013123 42 1 -0.000005231 0.000004471 -0.000002599 43 1 0.000004640 0.000006669 0.000002546 ------------------------------------------------------------------- Cartesian Forces: Max 0.029210609 RMS 0.004104836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313505 RMS 0.002169240 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 -- RFO/linear search Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329775 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99868 -0.00001 0.00000 -0.00001 -0.00001 2.99867 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12392 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21304 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92393 -0.00001 0.00000 -0.00001 -0.00001 1.92392 A16 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96296 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00358 -0.00000 0.00000 -0.00000 -0.00000 2.00358 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A26 2.02323 -0.00000 0.00000 -0.00001 -0.00001 2.02322 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07648 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A30 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12872 -0.00001 0.00000 -0.00001 -0.00001 2.12872 A47 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A48 1.94704 0.00000 0.00000 0.00000 0.00000 1.94705 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99234 A50 2.19521 -0.00001 0.00000 -0.00002 -0.00002 2.19519 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99705 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20786 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07290 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13237 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D5 -0.84851 -0.00000 0.00000 -0.00000 -0.00000 -0.84852 D6 1.67867 0.00000 0.00000 0.00000 0.00000 1.67868 D7 2.90058 -0.00000 0.00000 -0.00000 -0.00000 2.90058 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11746 -0.00000 0.00000 -0.00000 -0.00000 3.11746 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11915 0.00000 0.00000 0.00000 0.00000 -3.11915 D19 0.02079 0.00000 0.00000 0.00000 0.00000 0.02079 D20 -0.84251 0.00001 0.00000 0.00001 0.00001 -0.84250 D21 -2.99696 0.00001 0.00000 0.00001 0.00001 -2.99695 D22 1.21331 0.00000 0.00000 0.00001 0.00001 1.21332 D23 2.27012 0.00000 0.00000 0.00001 0.00001 2.27013 D24 0.11567 0.00000 0.00000 0.00001 0.00001 0.11567 D25 -1.95725 0.00000 0.00000 0.00000 0.00000 -1.95724 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13041 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13505 D30 1.17848 -0.00000 0.00000 -0.00000 -0.00000 1.17848 D31 -1.30550 -0.00000 0.00000 -0.00000 -0.00000 -1.30550 D32 -2.61147 -0.00000 0.00000 -0.00000 -0.00000 -2.61147 D33 -2.99301 -0.00000 0.00000 -0.00000 -0.00000 -2.99301 D34 0.80619 -0.00000 0.00000 -0.00000 -0.00000 0.80619 D35 -0.49977 -0.00000 0.00000 -0.00000 -0.00000 -0.49978 D36 -0.89591 -0.00000 0.00000 -0.00000 -0.00000 -0.89591 D37 2.90329 -0.00000 0.00000 -0.00000 -0.00000 2.90329 D38 1.59733 -0.00000 0.00000 -0.00000 -0.00000 1.59732 D39 -0.03288 -0.00000 0.00000 -0.00000 -0.00000 -0.03289 D40 -2.58411 -0.00000 0.00000 -0.00000 -0.00000 -2.58411 D41 2.44137 0.00000 0.00000 0.00000 0.00000 2.44137 D42 -0.10986 0.00000 0.00000 0.00000 0.00000 -0.10985 D43 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D44 2.67903 -0.00000 0.00000 -0.00000 -0.00000 2.67903 D45 -2.39980 -0.00000 0.00000 -0.00000 -0.00000 -2.39980 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87287 -0.00000 0.00000 -0.00000 -0.00000 -2.87287 D48 0.28474 0.00000 0.00000 0.00000 0.00000 0.28474 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90594 0.00000 0.00000 0.00000 0.00000 2.90594 D51 2.31280 0.00000 0.00000 0.00000 0.00000 2.31280 D52 -0.81278 0.00000 0.00000 0.00000 0.00000 -0.81277 D53 0.01616 -0.00000 0.00000 -0.00000 -0.00000 0.01616 D54 3.06255 -0.00000 0.00000 -0.00000 -0.00000 3.06255 D55 -2.55518 0.00000 0.00000 0.00000 0.00000 -2.55518 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06717 -0.00000 0.00000 -0.00000 -0.00000 -2.06717 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57429 0.00000 0.00000 0.00000 0.00000 -2.57429 D61 2.28065 0.00000 0.00000 0.00001 0.00001 2.28065 D62 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20733 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D66 2.91807 -0.00000 0.00000 -0.00000 -0.00000 2.91807 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45769 0.00000 0.00000 0.00000 0.00000 0.45769 D69 0.48159 0.00000 0.00000 0.00000 0.00000 0.48159 D70 -2.49322 0.00000 0.00000 0.00000 0.00000 -2.49322 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71499 -0.00000 0.00000 -0.00000 -0.00000 2.71499 D73 2.79698 -0.00000 0.00000 -0.00000 -0.00000 2.79698 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05438 0.00001 0.00000 0.00002 0.00002 -0.05437 D76 3.07060 0.00001 0.00000 0.00002 0.00002 3.07061 D77 1.28290 0.00001 0.00000 0.00001 0.00001 1.28291 D78 -1.87530 0.00001 0.00000 0.00001 0.00001 -1.87529 D79 -2.67208 0.00001 0.00000 0.00002 0.00002 -2.67206 D80 0.45290 0.00001 0.00000 0.00001 0.00001 0.45292 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D83 -3.12269 0.00000 0.00000 0.00000 0.00000 -3.12269 D84 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D85 -2.95881 0.00001 0.00000 0.00001 0.00001 -2.95880 D86 0.18339 0.00001 0.00000 0.00001 0.00001 0.18340 D87 0.19298 0.00001 0.00000 0.00001 0.00001 0.19299 D88 -2.94801 0.00001 0.00000 0.00001 0.00001 -2.94800 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02126 0.00000 0.00000 0.00000 0.00000 0.02126 D91 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D92 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12094 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12520 0.00000 0.00000 0.00000 0.00000 3.12520 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044212 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724636 5.242433 7.313868 2 9 0 -1.080024 8.009825 3.878713 3 9 0 3.941627 9.709731 4.072349 4 8 0 3.115248 5.632698 4.851709 5 1 0 3.284194 5.417945 3.912625 6 7 0 5.203965 7.490372 0.929289 7 7 0 4.350552 6.050420 2.435861 8 7 0 4.957062 7.086187 3.063805 9 7 0 2.066581 7.505332 8.474812 10 7 0 -0.531591 9.405988 15.366362 11 6 0 4.522627 6.341801 1.159033 12 6 0 5.454849 7.931936 2.151186 13 6 0 4.960983 7.155370 4.515077 14 6 0 3.562917 6.916750 5.055745 15 6 0 2.448773 8.029958 4.955209 16 6 0 1.092547 7.556681 4.615434 17 6 0 0.153205 8.430665 4.205021 18 6 0 0.393522 9.849595 4.344061 19 6 0 1.682703 10.263315 4.327466 20 6 0 2.691036 9.393830 4.472257 21 6 0 3.117999 7.538696 6.307548 22 6 0 2.336849 6.872553 7.369862 23 6 0 1.064977 5.466645 8.880003 24 6 0 1.345078 6.721077 9.346968 25 6 0 0.942664 7.282446 10.651308 26 6 0 0.402263 6.472338 11.658095 27 6 0 0.018518 7.014514 12.873899 28 6 0 0.177544 8.386628 13.101616 29 6 0 0.722841 9.205874 12.106887 30 6 0 1.100903 8.652298 10.893817 31 6 0 -0.216330 8.952909 14.359822 32 1 0 4.143751 5.702529 0.374994 33 1 0 5.979442 8.837371 2.416540 34 1 0 0.857104 6.505133 4.713598 35 1 0 -0.447748 10.486935 4.611649 36 1 0 3.762581 8.312227 6.712108 37 1 0 0.507003 4.674551 9.357351 38 1 0 0.286958 5.405483 11.502872 39 1 0 -0.397686 6.380017 13.647885 40 1 0 0.846630 10.267927 12.285369 41 1 0 1.523396 9.280547 10.119004 42 1 0 5.360679 8.121251 4.809669 43 1 0 5.604170 6.365217 4.910254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227320 0.000000 3 F 5.948046 5.305106 0.000000 4 O 2.854530 4.919122 4.232316 0.000000 5 H 3.745862 5.075961 4.344785 0.978028 0.000000 6 N 7.610638 6.961139 4.049429 4.816541 4.108621 7 N 5.598503 5.950818 4.029376 2.745321 1.928205 8 N 5.648986 6.161460 2.988520 2.949832 2.510382 9 N 2.566209 5.592831 5.268477 4.211097 5.162684 10 N 9.341756 11.585168 12.151406 11.751387 12.714275 11 C 6.849771 6.447376 4.490872 4.014897 3.157451 12 C 6.913841 6.759806 3.023452 4.248888 3.759596 13 C 4.686843 6.134233 2.785652 2.416316 2.488617 14 C 3.358829 4.912954 2.985168 1.375074 1.905473 15 C 3.722626 3.689398 2.414475 2.490333 2.933857 16 C 3.610655 2.338410 3.612177 2.801582 3.141886 17 C 4.722198 1.343294 4.000719 4.125594 4.354890 18 C 5.640706 2.402632 3.561241 5.044573 5.308638 19 C 5.842056 3.593363 2.339717 4.875411 5.120007 20 C 5.122771 4.060623 1.350444 3.803952 4.058655 21 C 2.868268 4.872843 3.223022 2.398396 3.203257 22 C 1.742192 5.015628 4.636645 2.912772 3.868570 23 C 1.714117 6.006804 7.027974 4.523090 5.440784 24 C 2.542430 6.119134 6.595129 4.952316 5.915269 25 C 3.988939 7.105519 7.626808 6.409146 7.373532 26 C 4.704640 8.067207 8.975041 7.375106 8.331241 27 C 6.079889 9.116513 10.006111 8.709460 9.670476 28 C 6.765906 9.315868 9.871504 9.180153 10.144058 29 C 6.299642 8.507861 8.669963 8.433790 9.383755 30 C 4.983197 7.374341 7.464603 7.048592 7.997802 31 C 8.196368 10.558837 11.121758 10.607895 11.571239 32 H 7.362865 6.699812 5.456093 4.593873 3.651666 33 H 7.416925 7.256641 2.766840 4.939998 4.603814 34 H 3.018017 2.591061 4.493877 2.424754 2.777463 35 H 6.286974 2.659519 4.490156 6.026291 6.333299 36 H 3.733493 5.618754 2.992223 3.325658 4.054975 37 H 2.445596 6.607434 8.067275 5.293563 6.157147 38 H 4.431846 8.171844 9.332515 7.231102 8.160602 39 H 6.776290 9.927667 11.027580 9.501153 10.452612 40 H 7.123364 8.915318 8.794561 9.049381 9.978321 41 H 4.920940 6.879954 6.526414 6.601909 7.519258 42 H 5.270618 6.508590 2.254023 3.352107 3.524818 43 H 4.699871 6.960406 3.827781 2.595138 2.697198 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186431 1.354615 0.000000 9 N 8.171800 6.618324 6.148948 0.000000 10 N 15.652324 14.222975 13.669663 7.606343 0.000000 11 C 1.355072 1.320910 2.090694 7.804267 15.387741 12 C 1.323236 2.200140 1.340132 7.186834 14.582564 13 C 3.609590 2.432423 1.452926 4.917268 12.368671 14 C 4.477691 2.869615 2.437248 3.778288 11.369701 15 C 4.908183 3.725915 3.280187 3.578954 10.916416 16 C 5.522303 4.199281 4.190871 3.980725 11.029061 17 C 6.093008 5.139378 5.117327 4.769524 11.224782 18 C 6.353500 5.808015 5.486471 5.035653 11.069948 19 C 5.624599 5.333299 4.734174 4.995429 11.291382 20 C 4.742424 4.251975 3.527581 4.469543 11.360765 21 C 5.768817 4.327136 3.756166 2.409072 9.943259 22 C 7.076937 5.392149 5.045125 1.301679 8.865114 23 C 9.189153 7.256911 7.183272 2.307300 7.755018 24 C 9.291940 7.566113 7.256575 1.377055 6.853009 25 C 10.616948 8.979151 8.586275 2.459676 5.377229 26 C 11.798306 10.040747 9.746016 3.737690 4.819713 27 C 13.030311 11.342338 10.983274 4.877237 3.497733 28 C 13.199763 11.688892 11.193418 5.074689 2.582836 29 C 12.163968 10.800274 10.207793 4.229592 3.498260 30 C 10.838681 9.426930 8.867455 2.845989 4.820450 31 C 14.556711 13.094339 12.563783 6.476150 1.147951 32 H 2.151204 2.100231 3.131404 8.554051 16.134297 33 H 2.151206 3.228119 2.128581 7.333994 14.505680 34 H 5.846956 4.195119 4.457477 4.075532 11.127659 35 H 7.381126 6.887699 6.570607 5.489611 10.809224 36 H 6.016147 4.873168 4.029897 2.575776 9.722774 37 H 10.050996 8.035727 8.076369 3.350296 7.718380 38 H 11.845859 9.956879 9.790429 4.092136 5.621442 39 H 13.941810 12.180471 11.882540 5.839489 3.482470 40 H 12.476448 11.272872 10.585668 4.862156 3.483525 41 H 10.059929 8.800978 8.147460 2.479880 5.636796 42 H 3.934452 3.308121 2.069373 4.966257 12.157844 43 H 4.156226 2.791644 2.085167 5.149802 12.498961 11 12 13 14 15 11 C 0.000000 12 C 2.093308 0.000000 13 C 3.480961 2.536718 0.000000 14 C 4.054131 3.611990 1.517844 0.000000 15 C 4.643457 4.112012 2.696260 1.578181 0.000000 16 C 5.018774 5.024243 3.890491 2.589616 1.476072 17 C 5.721297 5.707398 4.983697 3.826461 2.448056 18 C 6.284785 5.839789 5.305637 4.376429 2.812230 19 C 5.786399 4.939697 4.521243 3.907056 2.443114 20 C 4.862825 3.893991 3.188290 2.690085 1.466997 21 C 5.469254 4.784438 2.599322 1.466894 1.586828 22 C 6.605583 6.170802 3.887912 2.619223 2.680049 23 C 8.504976 8.403904 6.089600 4.792437 4.887686 24 C 8.791073 8.374705 6.050665 4.834428 4.713689 25 C 10.188437 9.645399 7.335964 6.189490 5.939082 26 C 11.279395 10.864639 8.501245 7.333366 7.179350 27 C 12.568915 12.057028 9.711730 8.584629 8.345234 28 C 12.871922 12.164235 9.905853 8.851967 8.464612 29 C 11.937202 11.096432 8.933196 7.938811 7.450377 30 C 10.574148 9.793332 7.604560 6.569377 6.121367 31 C 14.266620 13.500202 11.267419 10.246682 9.818420 32 H 1.080246 3.137529 4.463060 4.870435 5.410013 33 H 3.151429 1.079548 2.875804 4.061254 4.422937 34 H 5.108588 5.453529 4.159812 2.758245 2.217404 35 H 7.335347 6.886403 6.353190 5.387845 3.813739 36 H 5.941119 4.879590 2.757068 2.175030 2.211891 37 H 9.279945 9.328481 7.031359 5.733226 5.865841 38 H 11.216622 10.979258 8.587077 7.387915 7.377887 39 H 13.423202 12.993641 10.617188 9.476250 9.294474 40 H 12.358106 11.375158 9.327023 8.418792 7.829855 41 H 9.895085 8.986723 6.909224 5.948426 5.393058 42 H 4.146796 2.666878 1.086033 2.177917 2.916969 43 H 3.904094 3.176375 1.092792 2.119450 3.567900 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412412 1.445837 0.000000 19 C 2.785153 2.390181 1.354041 0.000000 20 C 2.439423 2.727579 2.345789 1.339292 0.000000 21 C 2.639324 3.742490 4.076556 3.661195 2.644260 22 C 3.098901 4.148762 4.668486 4.602319 3.857252 23 C 4.749269 5.610009 6.343175 6.641929 6.123322 24 C 4.811384 5.548232 5.976802 6.152792 5.719967 25 C 6.043959 6.595170 6.831777 7.030236 6.759839 26 C 7.159006 7.710084 8.056118 8.351596 8.087637 27 C 8.345641 8.784821 8.996469 9.293316 9.131872 28 C 8.575624 8.896737 8.881537 9.097976 9.044221 29 C 7.679738 7.960208 7.796429 7.909418 7.886488 30 C 6.373267 6.759234 6.695761 6.786076 6.656938 31 C 9.930544 10.174934 10.074296 10.294254 10.315577 32 H 5.543380 6.167357 6.856811 6.517635 5.702951 33 H 5.509723 6.108118 5.995201 4.913951 3.917810 34 H 1.082046 2.112297 3.396600 3.867124 3.430178 35 H 3.310424 2.180536 1.088826 2.160923 3.326601 36 H 3.477926 4.396260 4.395646 3.717412 2.708321 37 H 5.579902 6.385928 7.206041 7.610276 7.134826 38 H 7.260401 7.901155 8.426747 8.776849 8.433033 39 H 9.229869 9.678653 9.961181 10.309133 10.139794 40 H 8.138749 8.315552 7.965218 8.001704 8.075308 41 H 5.783306 6.129839 5.911887 5.876489 5.767319 42 H 4.309689 5.251582 5.279830 4.283511 2.976625 43 H 4.675601 5.871664 6.293831 5.559920 4.225007 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889192 2.423791 0.000000 24 C 3.612455 2.217094 1.367520 0.000000 25 C 4.864772 3.588824 2.539609 1.475932 0.000000 26 C 6.094317 4.721413 3.027937 2.508401 1.400689 27 C 7.280008 5.974047 4.409329 3.779564 2.421930 28 C 7.451485 6.309360 5.209208 4.270196 2.794393 29 C 6.492195 5.521668 4.950926 3.765441 2.422108 30 C 5.132509 4.136824 3.768968 2.486358 1.400123 31 C 8.829319 7.726976 6.619985 5.705066 4.229278 32 H 6.294352 7.318609 9.048186 9.453377 10.878683 33 H 5.001435 6.454796 8.791479 8.601562 9.777440 34 H 2.953062 3.062740 4.298906 4.663997 5.988985 35 H 4.927752 5.331554 6.760953 6.310243 6.977068 36 H 1.085129 2.130261 4.480421 3.913895 4.952745 37 H 4.931726 3.482767 1.080097 2.211503 2.943678 38 H 6.289419 4.841087 2.736512 2.738307 2.162892 39 H 8.220896 6.865409 5.070141 4.653109 3.404466 40 H 6.952854 6.157234 5.890374 4.632796 3.404772 41 H 4.483749 3.744052 4.036226 2.679314 2.147791 42 H 2.759098 4.154200 6.485954 6.218732 7.372055 43 H 3.083914 4.120976 6.096770 6.160433 7.451888 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788621 2.426198 1.399285 0.000000 30 C 2.413389 2.788300 2.407810 1.385971 0.000000 31 C 3.719573 2.453670 1.434885 2.453926 3.720035 32 H 11.912167 13.227301 13.597871 12.712725 11.340445 33 H 11.050097 12.174226 12.167007 11.030434 9.782567 34 H 6.959453 8.219076 8.623263 7.872277 6.547126 35 H 8.154257 8.974402 8.768228 7.693503 6.725314 36 H 6.256175 7.325964 7.326926 6.256378 4.968588 37 H 2.921717 4.252076 5.282762 5.304660 4.305335 38 H 1.084236 2.130905 3.384549 3.872699 3.402243 39 H 2.146556 1.083912 2.157727 3.408185 3.872198 40 H 3.872652 3.408347 2.157133 1.084037 2.147401 41 H 3.392901 3.871564 3.392106 2.144328 1.083297 42 H 8.614276 9.736291 9.782214 8.714089 7.446110 43 H 8.520837 9.748884 10.031589 9.148127 7.830272 31 32 33 34 35 31 C 0.000000 32 H 15.005023 0.000000 33 H 13.455220 4.167122 0.000000 34 H 10.009671 5.501792 6.078993 0.000000 35 H 9.870850 7.869031 6.989158 4.191394 0.000000 36 H 8.644637 6.864024 4.862319 3.962503 5.183450 37 H 6.622105 9.745020 9.769929 5.003803 7.564195 38 H 4.582542 11.781034 11.258049 6.901343 8.593597 39 H 2.675728 14.044688 13.147222 9.022839 9.925867 40 H 2.676287 13.174632 11.215438 8.455202 7.785202 41 H 4.595491 10.705803 8.909585 6.112715 5.972583 42 H 11.090542 5.195909 2.573473 4.785734 6.274830 43 H 11.395995 4.810464 3.531428 4.753197 7.328262 36 37 38 39 40 36 H 0.000000 37 H 5.552368 0.000000 38 H 6.593978 2.277267 0.000000 39 H 8.315423 4.704865 2.453473 0.000000 40 H 6.587016 6.322538 4.956702 4.303558 0.000000 41 H 4.190291 4.777904 4.296509 4.955464 2.475090 42 H 2.491919 7.491283 8.827061 10.691339 8.992828 43 H 3.229391 6.972527 8.523875 10.600409 9.605085 41 42 43 41 H 0.000000 42 H 6.652650 0.000000 43 H 7.230694 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258349 0.0643739 0.0619957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2746940642 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2405409373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464439 A.U. after 11 cycles NFock= 11 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 0.000022932 -0.000000858 -0.000017293 2 9 -0.000003501 -0.000002770 -0.000001553 3 9 0.000000900 0.000001812 -0.000000964 4 8 0.000005829 -0.000000795 -0.000005524 5 1 -0.000000578 0.000002754 0.000001150 6 7 -0.000000558 0.000001974 -0.000001050 7 7 -0.000003609 0.000005414 -0.000001391 8 7 0.000002888 -0.000001215 -0.000000990 9 7 -0.000004187 -0.000007152 -0.000001638 10 7 -0.008294795 0.011922033 0.026487039 11 6 0.000000681 0.000002084 -0.000000400 12 6 0.000003734 -0.000001113 0.000000747 13 6 -0.000000188 -0.000000279 0.000004323 14 6 -0.000010977 -0.000000341 -0.000009153 15 6 -0.000002966 0.000016208 0.000008261 16 6 0.000003763 -0.000001193 -0.000003012 17 6 0.000002546 0.000001539 -0.000000334 18 6 -0.000002928 -0.000002851 -0.000000729 19 6 -0.000001941 0.000004101 -0.000001048 20 6 -0.000002373 -0.000007245 0.000000254 21 6 0.000010559 -0.000011772 0.000000577 22 6 -0.000002909 -0.000015025 -0.000022782 23 6 -0.000001995 0.000018707 0.000003832 24 6 -0.000004071 -0.000023256 -0.000006979 25 6 -0.000019315 0.000030205 0.000066306 26 6 0.000054954 -0.000000178 -0.000112808 27 6 0.000038492 0.000321770 0.000048309 28 6 0.000205785 -0.000292445 -0.000654154 29 6 -0.000129299 -0.000200358 0.000232804 30 6 0.000006217 -0.000086950 -0.000085320 31 6 0.008116028 -0.011670710 -0.025920232 32 1 0.000000996 0.000001384 -0.000000189 33 1 -0.000000585 0.000002252 0.000000064 34 1 -0.000000008 0.000000065 0.000004971 35 1 -0.000001820 -0.000001298 0.000001162 36 1 0.000007296 -0.000004976 0.000000061 37 1 0.000001038 0.000002755 -0.000000269 38 1 0.000006704 -0.000010755 -0.000014445 39 1 -0.000003208 -0.000005052 0.000009349 40 1 -0.000001441 0.000008680 0.000004937 41 1 0.000002839 -0.000006764 -0.000011285 42 1 -0.000005647 0.000005192 -0.000002797 43 1 0.000004716 0.000006419 0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.026487039 RMS 0.003722185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208039 RMS 0.001967025 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 -- RFO/linear search Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329686 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99867 0.00000 0.00000 0.00001 0.00001 2.99868 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73223 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09515 A7 2.27728 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21304 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92392 0.00001 0.00000 0.00001 0.00001 1.92393 A16 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00358 0.00000 0.00000 0.00000 0.00000 2.00358 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11378 A26 2.02322 0.00000 0.00000 0.00000 0.00000 2.02322 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95417 A29 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A30 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12872 0.00000 0.00000 0.00000 0.00000 2.12872 A47 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A48 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94704 A49 1.99234 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19519 0.00001 0.00000 0.00002 0.00002 2.19521 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99705 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13237 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D5 -0.84852 -0.00000 0.00000 -0.00000 -0.00000 -0.84852 D6 1.67868 -0.00000 0.00000 -0.00000 -0.00000 1.67867 D7 2.90058 0.00000 0.00000 0.00000 0.00000 2.90058 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11746 -0.00000 0.00000 -0.00000 -0.00000 3.11746 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11915 0.00000 0.00000 0.00000 0.00000 -3.11915 D19 0.02079 0.00000 0.00000 0.00000 0.00000 0.02079 D20 -0.84250 0.00000 0.00000 0.00001 0.00001 -0.84249 D21 -2.99695 0.00000 0.00000 0.00001 0.00001 -2.99694 D22 1.21332 0.00001 0.00000 0.00001 0.00001 1.21333 D23 2.27013 0.00000 0.00000 0.00000 0.00000 2.27013 D24 0.11567 0.00000 0.00000 0.00001 0.00001 0.11568 D25 -1.95724 0.00000 0.00000 0.00001 0.00001 -1.95723 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D30 1.17848 -0.00000 0.00000 -0.00000 -0.00000 1.17848 D31 -1.30550 -0.00000 0.00000 -0.00000 -0.00000 -1.30551 D32 -2.61147 -0.00000 0.00000 -0.00000 -0.00000 -2.61147 D33 -2.99301 -0.00000 0.00000 -0.00000 -0.00000 -2.99301 D34 0.80619 -0.00000 0.00000 -0.00000 -0.00000 0.80619 D35 -0.49978 -0.00000 0.00000 -0.00000 -0.00000 -0.49978 D36 -0.89591 -0.00000 0.00000 -0.00000 -0.00000 -0.89592 D37 2.90329 -0.00000 0.00000 -0.00000 -0.00000 2.90329 D38 1.59732 -0.00000 0.00000 -0.00000 -0.00000 1.59732 D39 -0.03289 0.00000 0.00000 0.00001 0.00001 -0.03288 D40 -2.58411 0.00000 0.00000 0.00001 0.00001 -2.58411 D41 2.44137 0.00000 0.00000 0.00000 0.00000 2.44138 D42 -0.10985 0.00000 0.00000 0.00001 0.00001 -0.10985 D43 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D44 2.67903 -0.00000 0.00000 -0.00000 -0.00000 2.67902 D45 -2.39980 -0.00000 0.00000 -0.00000 -0.00000 -2.39980 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19708 D47 -2.87287 0.00000 0.00000 0.00000 0.00000 -2.87286 D48 0.28474 0.00000 0.00000 0.00001 0.00001 0.28475 D49 -0.25167 -0.00000 0.00000 -0.00000 -0.00000 -0.25167 D50 2.90594 0.00000 0.00000 0.00000 0.00000 2.90595 D51 2.31280 0.00000 0.00000 0.00000 0.00000 2.31281 D52 -0.81277 0.00000 0.00000 0.00000 0.00000 -0.81277 D53 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D54 3.06255 -0.00000 0.00000 -0.00000 -0.00000 3.06254 D55 -2.55518 0.00000 0.00000 0.00000 0.00000 -2.55518 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06717 -0.00000 0.00000 -0.00000 -0.00000 -2.06717 D59 -0.23754 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28065 -0.00000 0.00000 -0.00000 -0.00000 2.28065 D62 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02930 D66 2.91807 -0.00000 0.00000 -0.00000 -0.00000 2.91807 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45769 0.00000 0.00000 0.00000 0.00000 0.45769 D69 0.48159 -0.00000 0.00000 -0.00000 -0.00000 0.48159 D70 -2.49322 0.00000 0.00000 0.00000 0.00000 -2.49322 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71499 -0.00000 0.00000 -0.00000 -0.00000 2.71499 D73 2.79698 -0.00000 0.00000 -0.00000 -0.00000 2.79697 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05437 0.00001 0.00000 0.00001 0.00001 -0.05435 D76 3.07061 0.00001 0.00000 0.00001 0.00001 3.07063 D77 1.28291 0.00001 0.00000 0.00002 0.00002 1.28293 D78 -1.87529 0.00001 0.00000 0.00002 0.00002 -1.87528 D79 -2.67206 0.00001 0.00000 0.00001 0.00001 -2.67205 D80 0.45292 0.00001 0.00000 0.00001 0.00001 0.45293 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D83 -3.12269 0.00000 0.00000 0.00000 0.00000 -3.12269 D84 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D85 -2.95880 0.00001 0.00000 0.00002 0.00002 -2.95878 D86 0.18340 0.00001 0.00000 0.00002 0.00002 0.18342 D87 0.19299 0.00001 0.00000 0.00002 0.00002 0.19300 D88 -2.94800 0.00001 0.00000 0.00002 0.00002 -2.94798 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02126 0.00000 0.00000 0.00000 0.00000 0.02126 D91 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D92 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12094 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13604 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12520 -0.00000 0.00000 -0.00000 -0.00000 3.12519 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724824 5.242101 7.313137 2 9 0 -1.079835 8.009741 3.878112 3 9 0 3.941823 9.709620 4.071890 4 8 0 3.115449 5.632540 4.850939 5 1 0 3.284400 5.417866 3.911840 6 7 0 5.204209 7.490547 0.928677 7 7 0 4.350777 6.050467 2.435116 8 7 0 4.957274 7.086184 3.063156 9 7 0 2.066750 7.504931 8.474208 10 7 0 -0.538895 9.415922 15.389729 11 6 0 4.522871 6.341955 1.158314 12 6 0 5.455072 7.932009 2.150615 13 6 0 4.961174 7.155251 4.514437 14 6 0 3.563106 6.916579 5.055079 15 6 0 2.448960 8.029790 4.954623 16 6 0 1.092736 7.556541 4.614810 17 6 0 0.153397 8.430557 4.204456 18 6 0 0.393715 9.849475 4.343599 19 6 0 1.682898 10.263196 4.327040 20 6 0 2.691228 9.393694 4.471772 21 6 0 3.118183 7.538426 6.306931 22 6 0 2.337029 6.872209 7.369205 23 6 0 1.065160 5.466249 8.879306 24 6 0 1.345243 6.720649 9.346355 25 6 0 0.942815 7.281967 10.650769 26 6 0 0.402462 6.471900 11.657505 27 6 0 0.018710 7.014126 12.873404 28 6 0 0.177659 8.386030 13.101226 29 6 0 0.722858 9.205175 12.106643 30 6 0 1.100983 8.651724 10.893418 31 6 0 -0.216372 8.952457 14.359963 32 1 0 4.144010 5.702747 0.374216 33 1 0 5.979658 8.837424 2.416052 34 1 0 0.857292 6.504986 4.712899 35 1 0 -0.447556 10.486797 4.611231 36 1 0 3.762765 8.311928 6.711546 37 1 0 0.507188 4.674130 9.356612 38 1 0 0.287165 5.405038 11.502261 39 1 0 -0.397478 6.379585 13.647374 40 1 0 0.846618 10.267227 12.285205 41 1 0 1.523454 9.280069 10.118664 42 1 0 5.360857 8.121114 4.809106 43 1 0 5.604364 6.365074 4.909558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227364 0.000000 3 F 5.948066 5.305110 0.000000 4 O 2.854593 4.919135 4.232304 0.000000 5 H 3.745930 5.075973 4.344764 0.978026 0.000000 6 N 7.610713 6.961174 4.049407 4.816560 4.108642 7 N 5.598587 5.950843 4.029351 2.745342 1.928227 8 N 5.649045 6.161477 2.988494 2.949842 2.510390 9 N 2.566203 5.592846 5.268487 4.211140 5.162724 10 N 9.368914 11.609793 12.176065 11.778553 12.741427 11 C 6.849861 6.447412 4.490847 4.014920 3.157476 12 C 6.913898 6.759830 3.023428 4.248899 3.759607 13 C 4.686878 6.134236 2.785628 2.416316 2.488614 14 C 3.358866 4.912958 2.985158 1.375073 1.905469 15 C 3.722656 3.689400 2.414474 2.490335 2.933854 16 C 3.610697 2.338414 3.612175 2.801590 3.141893 17 C 4.722238 1.343297 4.000719 4.125603 4.354895 18 C 5.640736 2.402634 3.561244 5.044579 5.308638 19 C 5.842082 3.593367 2.339721 4.875413 5.120002 20 C 5.122793 4.060625 1.350446 3.803947 4.058643 21 C 2.868275 4.872848 3.223023 2.398400 3.203258 22 C 1.742179 5.015643 4.636653 2.912796 3.868591 23 C 1.714143 6.006854 7.027989 4.523172 5.440872 24 C 2.542472 6.119187 6.595161 4.952411 5.915364 25 C 3.989033 7.105607 7.626873 6.409289 7.373673 26 C 4.704740 8.067287 8.975046 7.375240 8.331379 27 C 6.080088 9.116651 10.006155 8.709679 9.670698 28 C 6.766091 9.316046 9.871663 9.180390 10.144292 29 C 6.299809 8.508084 8.670263 8.434066 9.384029 30 C 4.983284 7.374458 7.464768 7.048766 7.997974 31 C 8.197118 10.559521 11.122424 10.608696 11.572036 32 H 7.362967 6.699855 5.456070 4.593900 3.651694 33 H 7.416966 7.256660 2.766820 4.940005 4.603822 34 H 3.018067 2.591065 4.493874 2.424766 2.777477 35 H 6.287000 2.659520 4.490161 6.026299 6.333301 36 H 3.733490 5.618758 2.992221 3.325658 4.054970 37 H 2.445612 6.607488 8.067289 5.293643 6.157238 38 H 4.431949 8.171952 9.332543 7.231254 8.160764 39 H 6.776473 9.927814 11.027627 9.501368 10.452834 40 H 7.123524 8.915530 8.794871 9.049654 9.978593 41 H 4.921048 6.880068 6.526599 6.602109 7.519455 42 H 5.270637 6.508585 2.253996 3.352105 3.524814 43 H 4.699903 6.960411 3.827756 2.595138 2.697198 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171836 6.618375 6.148980 0.000000 10 N 15.678404 14.249814 13.695983 7.633197 0.000000 11 C 1.355071 1.320910 2.090696 7.804316 15.414407 12 C 1.323236 2.200138 1.340132 7.186860 14.608346 13 C 3.609593 2.432428 1.452928 4.917291 12.394893 14 C 4.477707 2.869631 2.437258 3.778318 11.396408 15 C 4.908200 3.725928 3.280195 3.578972 10.942581 16 C 5.522332 4.199304 4.190885 3.980744 11.055243 17 C 6.093034 5.139396 5.117337 4.769538 11.249913 18 C 6.353511 5.808021 5.486473 5.035660 11.093905 19 C 5.624597 5.333295 4.734168 4.995435 11.315358 20 C 4.742422 4.251968 3.527572 4.469551 11.385779 21 C 5.768832 4.327154 3.756176 2.409092 9.969776 22 C 7.076968 5.392187 5.045149 1.301699 8.892144 23 C 9.189234 7.257009 7.183338 2.307274 7.781935 24 C 9.292022 7.566215 7.256650 1.377066 6.880177 25 C 10.617065 8.979296 8.586390 2.459748 5.404347 26 C 11.798397 10.040879 9.746101 3.737698 4.845918 27 C 13.030460 11.342544 10.983422 4.877323 3.522987 28 C 13.199965 11.689127 11.193622 5.074869 2.609861 29 C 12.164267 10.800575 10.208088 4.229830 3.523505 30 C 10.838860 9.427120 8.867632 2.846123 4.846649 31 C 14.557450 13.095128 12.564531 6.476889 1.174410 32 H 2.151203 2.100231 3.131405 8.554107 16.161154 33 H 2.151206 3.228118 2.128580 7.334005 14.530742 34 H 5.846996 4.195155 4.457499 4.075552 11.154263 35 H 7.381136 6.887706 6.570608 5.489613 10.831950 36 H 6.016146 4.873174 4.029895 2.575788 9.748535 37 H 10.051084 8.035831 8.076438 3.350269 7.744507 38 H 11.845985 9.957040 9.790539 4.092136 5.646413 39 H 13.941965 12.180680 11.882689 5.839560 3.503591 40 H 12.476750 11.273174 10.585968 4.862376 3.504631 41 H 10.060130 8.801193 8.147665 2.480024 5.661790 42 H 3.934449 3.308122 2.069372 4.966266 12.183316 43 H 4.156228 2.791653 2.085168 5.149827 12.525226 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480966 2.536719 0.000000 14 C 4.054149 3.612000 1.517844 0.000000 15 C 4.643475 4.112023 2.696256 1.578180 0.000000 16 C 5.018806 5.024262 3.890491 2.589617 1.476070 17 C 5.721324 5.707414 4.983695 3.826462 2.448056 18 C 6.284797 5.839794 5.305630 4.376429 2.812231 19 C 5.786398 4.939692 4.521231 3.907054 2.443116 20 C 4.862821 3.893986 3.188275 2.690077 1.466994 21 C 5.469273 4.784446 2.599322 1.466896 1.586831 22 C 6.605622 6.170823 3.887924 2.619239 2.680061 23 C 8.505078 8.403963 6.089642 4.792484 4.887717 24 C 8.791175 8.374769 6.050725 4.834496 4.713740 25 C 10.188579 9.645499 7.336065 6.189603 5.939174 26 C 11.279524 10.864702 8.501308 7.333447 7.179401 27 C 12.569113 12.057145 9.711858 8.584780 8.345344 28 C 12.872151 12.164420 9.906048 8.852176 8.464801 29 C 11.937506 11.096725 8.933483 7.939096 7.450661 30 C 10.574338 9.793503 7.604730 6.569550 6.121530 31 C 14.267400 13.500918 11.268155 10.247445 9.819151 32 H 1.080246 3.137529 4.463065 4.870453 5.410033 33 H 3.151429 1.079548 2.875801 4.061260 4.422945 34 H 5.108632 5.453556 4.159817 2.758247 2.217400 35 H 7.335359 6.886406 6.353182 5.387845 3.813740 36 H 5.941124 4.879584 2.757059 2.175028 2.211891 37 H 9.280056 9.328543 7.031401 5.733271 5.865870 38 H 11.216785 10.979350 8.587158 7.388010 7.377956 39 H 13.423407 12.993761 10.617313 9.476398 9.294584 40 H 12.358410 11.375456 9.327315 8.419078 7.830138 41 H 9.895296 8.986918 6.909423 5.948627 5.393243 42 H 4.146796 2.666873 1.086033 2.177916 2.916961 43 H 3.904100 3.176373 1.092792 2.119450 3.567896 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412412 1.445836 0.000000 19 C 2.785154 2.390181 1.354043 0.000000 20 C 2.439419 2.727578 2.345791 1.339295 0.000000 21 C 2.639325 3.742493 4.076561 3.661200 2.644261 22 C 3.098914 4.148776 4.668499 4.602331 3.857261 23 C 4.749316 5.610050 6.343197 6.641944 6.123338 24 C 4.811444 5.548280 5.976833 6.152818 5.720000 25 C 6.044060 6.595255 6.831838 7.030292 6.759907 26 C 7.159083 7.710143 8.056135 8.351596 8.087650 27 C 8.345784 8.784934 8.996522 9.293348 9.131928 28 C 8.575819 8.896915 8.881689 9.098123 9.044385 29 C 7.679998 7.960458 7.796686 7.909698 7.886779 30 C 6.373414 6.759368 6.695892 6.786221 6.657097 31 C 9.931281 10.175629 10.074939 10.294892 10.316256 32 H 5.543416 6.167388 6.856826 6.517636 5.702949 33 H 5.509737 6.108130 5.995202 4.913944 3.917804 34 H 1.082046 2.112299 3.396600 3.867124 3.430174 35 H 3.310425 2.180535 1.088826 2.160925 3.326603 36 H 3.477926 4.396262 4.395649 3.717414 2.708320 37 H 5.579950 6.385971 7.206065 7.610292 7.134842 38 H 7.260502 7.901241 8.426791 8.776877 8.433069 39 H 9.230014 9.678773 9.961242 10.309172 10.139853 40 H 8.139001 8.315793 7.965472 8.001986 8.075604 41 H 5.783465 6.129975 5.912014 5.876638 5.767494 42 H 4.309681 5.251572 5.279814 4.283491 2.976604 43 H 4.675602 5.871664 6.293825 5.559908 4.224992 21 22 23 24 25 21 C 0.000000 22 C 1.477319 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612502 2.217145 1.367516 0.000000 25 C 4.864867 3.588927 2.539662 1.475982 0.000000 26 C 6.094363 4.721473 3.028018 2.508411 1.400610 27 C 7.280122 5.974190 4.409512 3.779668 2.421944 28 C 7.451682 6.309564 5.209356 4.270340 2.794487 29 C 6.492480 5.521920 4.951004 3.765557 2.422123 30 C 5.132679 4.136975 3.768976 2.486387 1.400046 31 C 8.830066 7.727741 6.620693 5.705776 4.229937 32 H 6.294374 7.318654 9.048304 9.453492 10.878839 33 H 5.001437 6.454808 8.791516 8.601606 9.777515 34 H 2.953059 3.062749 4.298968 4.664067 5.989099 35 H 4.927757 5.331565 6.760967 6.310262 6.977112 36 H 1.085130 2.130265 4.480418 3.913924 4.952819 37 H 4.931737 3.482765 1.080095 2.211488 2.943710 38 H 6.289472 4.841144 2.736588 2.738301 2.162817 39 H 8.221002 6.865537 5.070302 4.653188 3.404455 40 H 6.953138 6.157477 5.890441 4.632891 3.404763 41 H 4.483948 3.744225 4.036244 2.679338 2.147717 42 H 2.759093 4.154204 6.485973 6.218769 7.372130 43 H 3.083910 4.120986 6.096816 6.160496 7.451996 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788399 2.425786 1.399084 0.000000 30 C 2.413171 2.788078 2.407808 1.386074 0.000000 31 C 3.720134 2.454027 1.435451 2.454276 3.720591 32 H 11.912321 13.227528 13.598115 12.713030 11.340639 33 H 11.050125 12.174297 12.167165 11.030718 9.782724 34 H 6.959563 8.219262 8.623471 7.872518 6.547265 35 H 8.154257 8.974427 8.768360 7.693740 6.725425 36 H 6.256185 7.326030 7.327106 6.256676 4.968762 37 H 2.921824 4.252296 5.282890 5.304673 4.305302 38 H 1.084245 2.131025 3.384523 3.872486 3.402052 39 H 2.146626 1.083921 2.157517 3.407780 3.871985 40 H 3.872440 3.407943 2.156919 1.084046 2.147469 41 H 3.392708 3.871349 3.392072 2.144441 1.083302 42 H 8.614299 9.736367 9.782381 8.714372 7.446270 43 H 8.520914 9.749032 10.031790 9.148405 7.830440 31 32 33 34 35 31 C 0.000000 32 H 15.005821 0.000000 33 H 13.455892 4.167121 0.000000 34 H 10.010430 5.501843 6.079013 0.000000 35 H 9.871445 7.869047 6.989157 4.191394 0.000000 36 H 8.645351 6.864032 4.862307 3.962499 5.183453 37 H 6.622775 9.745150 9.769969 5.003866 7.564210 38 H 4.583033 11.781225 11.258105 6.901475 8.593625 39 H 2.675866 14.044926 13.147297 9.023026 9.925905 40 H 2.676413 13.174936 11.215730 8.455435 7.785434 41 H 4.595970 10.706018 8.909765 6.112867 5.972679 42 H 11.091235 5.195909 2.573465 4.785731 6.274813 43 H 11.396740 4.810472 3.531421 4.753203 7.328256 36 37 38 39 40 36 H 0.000000 37 H 5.552362 0.000000 38 H 6.593993 2.277377 0.000000 39 H 8.315484 4.705065 2.453566 0.000000 40 H 6.587319 6.322548 4.956498 4.303143 0.000000 41 H 4.190496 4.777886 4.296349 4.955258 2.475174 42 H 2.491904 7.491302 8.827103 10.691413 8.993120 43 H 3.229379 6.972573 8.523966 10.600553 9.605369 41 42 43 41 H 0.000000 42 H 6.652837 0.000000 43 H 7.230892 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257532 0.0643170 0.0619431 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4033812072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3692383154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3247 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2344. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2927 1788. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452169 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004297 -0.000006577 0.000027374 2 9 0.000003589 -0.000000499 0.000000606 3 9 -0.000003980 -0.000000116 -0.000000114 4 8 0.000001359 0.000000543 0.000003273 5 1 -0.000000354 0.000000159 -0.000002538 6 7 0.000000021 0.000002357 0.000001019 7 7 -0.000005365 0.000003987 0.000000671 8 7 0.000000653 -0.000001070 0.000001105 9 7 -0.000004666 0.000011761 -0.000002751 10 7 0.009145571 -0.013150058 -0.029210470 11 6 0.000000125 0.000001314 0.000000170 12 6 0.000004484 0.000000479 -0.000000440 13 6 0.000003593 -0.000000779 0.000003828 14 6 -0.000012423 -0.000000560 -0.000017468 15 6 0.000001123 0.000006563 0.000018779 16 6 -0.000002357 -0.000002899 -0.000002266 17 6 -0.000002003 -0.000004424 -0.000003118 18 6 -0.000000959 0.000002923 -0.000000313 19 6 -0.000001726 -0.000007194 -0.000001548 20 6 0.000001098 0.000009454 -0.000001385 21 6 0.000008970 -0.000004406 0.000001928 22 6 -0.000007322 0.000024129 0.000022064 23 6 -0.000005961 -0.000018164 -0.000009627 24 6 0.000010288 0.000022268 0.000009895 25 6 0.000017924 -0.000033860 -0.000074743 26 6 -0.000044797 -0.000005280 0.000130095 27 6 -0.000043620 -0.000357507 -0.000054042 28 6 -0.000227323 0.000319349 0.000721585 29 6 0.000141714 0.000218692 -0.000256251 30 6 -0.000023492 0.000097123 0.000088220 31 6 -0.008951491 0.012865304 0.028585955 32 1 0.000000985 0.000001386 -0.000000027 33 1 -0.000000526 0.000002251 -0.000000119 34 1 -0.000001184 -0.000000147 0.000002592 35 1 -0.000001029 -0.000002039 0.000001992 36 1 0.000006182 -0.000006649 0.000002830 37 1 -0.000000321 -0.000003937 -0.000000898 38 1 -0.000002258 0.000008783 0.000016379 39 1 0.000005843 0.000001807 -0.000010059 40 1 -0.000001875 -0.000011586 -0.000005257 41 1 -0.000003623 0.000006077 0.000013118 42 1 -0.000005167 0.000004429 -0.000002549 43 1 0.000004597 0.000006613 0.000002505 ------------------------------------------------------------------- Cartesian Forces: Max 0.029210470 RMS 0.004104837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313510 RMS 0.002169240 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 -- RFO/linear search Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329775 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99868 -0.00001 0.00000 -0.00001 -0.00001 2.99867 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73223 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53090 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92393 -0.00001 0.00000 -0.00001 -0.00001 1.92392 A16 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00358 -0.00000 0.00000 -0.00000 -0.00000 2.00358 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11378 0.00000 0.00000 0.00000 0.00000 2.11378 A26 2.02322 -0.00000 0.00000 -0.00001 -0.00001 2.02322 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07648 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A30 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12872 -0.00001 0.00000 -0.00001 -0.00001 2.12871 A47 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A48 1.94704 0.00000 0.00000 0.00000 0.00000 1.94705 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19521 -0.00001 0.00000 -0.00002 -0.00002 2.19519 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08846 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09892 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13237 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D5 -0.84852 -0.00000 0.00000 -0.00000 -0.00000 -0.84852 D6 1.67867 0.00000 0.00000 0.00000 0.00000 1.67867 D7 2.90058 -0.00000 0.00000 -0.00000 -0.00000 2.90058 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11746 -0.00000 0.00000 -0.00000 -0.00000 3.11746 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11915 0.00000 0.00000 0.00000 0.00000 -3.11915 D19 0.02079 0.00000 0.00000 0.00000 0.00000 0.02079 D20 -0.84249 0.00001 0.00000 0.00001 0.00001 -0.84248 D21 -2.99694 0.00001 0.00000 0.00001 0.00001 -2.99694 D22 1.21333 0.00000 0.00000 0.00001 0.00001 1.21333 D23 2.27013 0.00000 0.00000 0.00001 0.00001 2.27014 D24 0.11568 0.00000 0.00000 0.00001 0.00001 0.11568 D25 -1.95723 0.00000 0.00000 0.00000 0.00000 -1.95723 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D30 1.17848 -0.00000 0.00000 -0.00000 -0.00000 1.17848 D31 -1.30551 -0.00000 0.00000 -0.00000 -0.00000 -1.30551 D32 -2.61147 -0.00000 0.00000 -0.00000 -0.00000 -2.61148 D33 -2.99301 -0.00000 0.00000 -0.00000 -0.00000 -2.99302 D34 0.80619 -0.00000 0.00000 -0.00000 -0.00000 0.80618 D35 -0.49978 -0.00000 0.00000 -0.00000 -0.00000 -0.49978 D36 -0.89592 -0.00000 0.00000 -0.00000 -0.00000 -0.89592 D37 2.90329 -0.00000 0.00000 -0.00000 -0.00000 2.90328 D38 1.59732 -0.00000 0.00000 -0.00000 -0.00000 1.59732 D39 -0.03288 -0.00000 0.00000 -0.00000 -0.00000 -0.03289 D40 -2.58411 -0.00000 0.00000 -0.00000 -0.00000 -2.58411 D41 2.44138 0.00000 0.00000 0.00000 0.00000 2.44138 D42 -0.10985 0.00000 0.00000 0.00000 0.00000 -0.10984 D43 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08215 D44 2.67902 -0.00000 0.00000 -0.00000 -0.00000 2.67902 D45 -2.39980 -0.00000 0.00000 -0.00000 -0.00000 -2.39980 D46 0.19708 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87286 -0.00000 0.00000 -0.00000 -0.00000 -2.87286 D48 0.28475 0.00000 0.00000 0.00000 0.00000 0.28475 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90595 0.00000 0.00000 0.00000 0.00000 2.90595 D51 2.31281 0.00000 0.00000 0.00000 0.00000 2.31281 D52 -0.81277 0.00000 0.00000 0.00000 0.00000 -0.81277 D53 0.01616 -0.00000 0.00000 -0.00000 -0.00000 0.01616 D54 3.06254 -0.00000 0.00000 -0.00000 -0.00000 3.06254 D55 -2.55518 0.00000 0.00000 0.00000 0.00000 -2.55517 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06717 -0.00000 0.00000 -0.00000 -0.00000 -2.06717 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57429 0.00000 0.00000 0.00000 0.00000 -2.57429 D61 2.28065 0.00000 0.00000 0.00001 0.00001 2.28066 D62 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02930 -0.00000 0.00000 -0.00000 -0.00000 -0.02930 D66 2.91807 -0.00000 0.00000 -0.00000 -0.00000 2.91807 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45769 0.00000 0.00000 0.00000 0.00000 0.45769 D69 0.48159 0.00000 0.00000 0.00000 0.00000 0.48159 D70 -2.49322 0.00000 0.00000 0.00000 0.00000 -2.49322 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71499 -0.00000 0.00000 -0.00000 -0.00000 2.71499 D73 2.79697 -0.00000 0.00000 -0.00000 -0.00000 2.79697 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05435 0.00001 0.00000 0.00002 0.00002 -0.05434 D76 3.07063 0.00001 0.00000 0.00002 0.00002 3.07064 D77 1.28293 0.00001 0.00000 0.00001 0.00001 1.28294 D78 -1.87528 0.00001 0.00000 0.00001 0.00001 -1.87527 D79 -2.67205 0.00001 0.00000 0.00002 0.00002 -2.67204 D80 0.45293 0.00001 0.00000 0.00001 0.00001 0.45294 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D83 -3.12269 0.00000 0.00000 0.00000 0.00000 -3.12269 D84 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D85 -2.95878 0.00001 0.00000 0.00001 0.00001 -2.95877 D86 0.18342 0.00001 0.00000 0.00001 0.00001 0.18343 D87 0.19300 0.00001 0.00000 0.00001 0.00001 0.19302 D88 -2.94798 0.00001 0.00000 0.00001 0.00001 -2.94797 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02126 0.00000 0.00000 0.00000 0.00000 0.02126 D91 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D92 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12094 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12519 0.00000 0.00000 0.00000 0.00000 3.12519 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044212 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724674 5.242416 7.313882 2 9 0 -1.080023 8.009861 3.878761 3 9 0 3.941644 9.709722 4.072347 4 8 0 3.115239 5.632695 4.851699 5 1 0 3.284172 5.417949 3.912612 6 7 0 5.203957 7.490368 0.929277 7 7 0 4.350522 6.050424 2.435846 8 7 0 4.957056 7.086177 3.063792 9 7 0 2.066590 7.505327 8.474810 10 7 0 -0.531643 9.406001 15.366333 11 6 0 4.522597 6.341809 1.159018 12 6 0 5.454854 7.931920 2.151175 13 6 0 4.960984 7.155354 4.515065 14 6 0 3.562919 6.916743 5.055740 15 6 0 2.448785 8.029961 4.955222 16 6 0 1.092551 7.556697 4.615460 17 6 0 0.153213 8.430690 4.205057 18 6 0 0.393544 9.849617 4.344098 19 6 0 1.682728 10.263326 4.327491 20 6 0 2.691055 9.393832 4.472270 21 6 0 3.118019 7.538684 6.307551 22 6 0 2.336869 6.872543 7.369866 23 6 0 1.065007 5.466632 8.880012 24 6 0 1.345092 6.721070 9.346970 25 6 0 0.942665 7.282443 10.651303 26 6 0 0.402300 6.472329 11.658105 27 6 0 0.018540 7.014510 12.873903 28 6 0 0.177517 8.386633 13.101599 29 6 0 0.722779 9.205885 12.106855 30 6 0 1.100855 8.652304 10.893791 31 6 0 -0.216371 8.952918 14.359799 32 1 0 4.143705 5.702549 0.374978 33 1 0 5.979466 8.837344 2.416532 34 1 0 0.857099 6.505151 4.713627 35 1 0 -0.447718 10.486964 4.611698 36 1 0 3.762613 8.312206 6.712110 37 1 0 0.507037 4.674536 9.357363 38 1 0 0.287035 5.405468 11.502899 39 1 0 -0.397635 6.380009 13.647901 40 1 0 0.846529 10.267945 12.285321 41 1 0 1.523322 9.280557 10.118967 42 1 0 5.360688 8.121232 4.809657 43 1 0 5.604168 6.365197 4.910237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227345 0.000000 3 F 5.948052 5.305105 0.000000 4 O 2.854528 4.919121 4.232314 0.000000 5 H 3.745862 5.075958 4.344779 0.978028 0.000000 6 N 7.610642 6.961158 4.049426 4.816542 4.108622 7 N 5.598499 5.950817 4.029364 2.745318 1.928203 8 N 5.648983 6.161468 2.988517 2.949832 2.510382 9 N 2.566209 5.592799 5.268479 4.211098 5.162684 10 N 9.341755 11.585087 12.151406 11.751388 12.714273 11 C 6.849772 6.447383 4.490861 4.014896 3.157450 12 C 6.913842 6.759826 3.023456 4.248890 3.759597 13 C 4.686833 6.134234 2.785650 2.416317 2.488619 14 C 3.358827 4.912952 2.985168 1.375074 1.905472 15 C 3.722636 3.689398 2.414476 2.490334 2.933857 16 C 3.610673 2.338410 3.612177 2.801582 3.141886 17 C 4.722221 1.343294 4.000718 4.125593 4.354887 18 C 5.640730 2.402632 3.561241 5.044573 5.308634 19 C 5.842074 3.593363 2.339717 4.875410 5.120002 20 C 5.122783 4.060623 1.350443 3.803952 4.058652 21 C 2.868268 4.872842 3.223026 2.398397 3.203257 22 C 1.742192 5.015621 4.636650 2.912773 3.868570 23 C 1.714117 6.006803 7.027980 4.523089 5.440784 24 C 2.542430 6.119107 6.595132 4.952316 5.915269 25 C 3.988939 7.105472 7.626810 6.409146 7.373531 26 C 4.704640 8.067186 8.975043 7.375106 8.331241 27 C 6.079889 9.116477 10.006113 8.709461 9.670475 28 C 6.765905 9.315799 9.871505 9.180154 10.144056 29 C 6.299641 8.507767 8.669963 8.433791 9.383752 30 C 4.983196 7.374253 7.464604 7.048593 7.997799 31 C 8.196367 10.558760 11.121758 10.607896 11.571237 32 H 7.362868 6.699815 5.456080 4.593872 3.651664 33 H 7.416927 7.256668 2.766855 4.940001 4.603817 34 H 3.018031 2.591061 4.493877 2.424756 2.777466 35 H 6.287000 2.659520 4.490156 6.026291 6.333296 36 H 3.733489 5.618755 2.992232 3.325658 4.054975 37 H 2.445597 6.607438 8.067281 5.293562 6.157147 38 H 4.431846 8.171854 9.332517 7.231101 8.160603 39 H 6.776290 9.927647 11.027582 9.501154 10.452613 40 H 7.123362 8.915200 8.794560 9.049382 9.978317 41 H 4.920938 6.879843 6.526414 6.601909 7.519254 42 H 5.270609 6.508589 2.254021 3.352107 3.524819 43 H 4.699853 6.960407 3.827779 2.595140 2.697205 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171803 6.618322 6.148951 0.000000 10 N 15.652327 14.222972 13.669671 7.606344 0.000000 11 C 1.355072 1.320910 2.090694 7.804266 15.387736 12 C 1.323236 2.200139 1.340132 7.186841 14.582574 13 C 3.609590 2.432424 1.452926 4.917274 12.368685 14 C 4.477694 2.869612 2.437249 3.778290 11.369704 15 C 4.908194 3.725913 3.280192 3.578940 10.916394 16 C 5.522319 4.199281 4.190879 3.980700 11.029016 17 C 6.093025 5.139375 5.117334 4.769497 11.224720 18 C 6.353513 5.808009 5.486477 5.035630 11.069889 19 C 5.624607 5.333290 4.734177 4.995414 11.291345 20 C 4.742431 4.251968 3.527583 4.469534 11.360745 21 C 5.768821 4.327133 3.756167 2.409072 9.943261 22 C 7.076940 5.392146 5.045126 1.301679 8.865114 23 C 9.189156 7.256907 7.183271 2.307300 7.755016 24 C 9.291943 7.566109 7.256577 1.377055 6.853008 25 C 10.616950 8.979148 8.586279 2.459676 5.377229 26 C 11.798307 10.040744 9.746016 3.737688 4.819713 27 C 13.030313 11.342335 10.983276 4.877235 3.497733 28 C 13.199765 11.688889 11.193424 5.074689 2.582836 29 C 12.163971 10.800271 10.207803 4.229595 3.498260 30 C 10.838684 9.426927 8.867464 2.845992 4.820450 31 C 14.556713 13.094336 12.563791 6.476150 1.147951 32 H 2.151204 2.100231 3.131404 8.554046 16.134286 33 H 2.151206 3.228119 2.128581 7.334004 14.505698 34 H 5.846976 4.195125 4.457488 4.075502 11.127609 35 H 7.381141 6.887694 6.570612 5.489584 10.809149 36 H 6.016149 4.873164 4.029897 2.575783 9.722788 37 H 10.051000 8.035724 8.076368 3.350296 7.718376 38 H 11.845860 9.956874 9.790424 4.092132 5.621443 39 H 13.941811 12.180468 11.882539 5.839487 3.482470 40 H 12.476451 11.272870 10.585682 4.862160 3.483525 41 H 10.059932 8.800975 8.147474 2.479886 5.636796 42 H 3.934450 3.308120 2.069372 4.966263 12.157862 43 H 4.156226 2.791652 2.085168 5.149809 12.498984 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480961 2.536718 0.000000 14 C 4.054130 3.611994 1.517844 0.000000 15 C 4.643460 4.112024 2.696260 1.578181 0.000000 16 C 5.018781 5.024260 3.890492 2.589616 1.476072 17 C 5.721302 5.707417 4.983698 3.826460 2.448057 18 C 6.284786 5.839806 5.305638 4.376429 2.812230 19 C 5.786396 4.939710 4.521242 3.907055 2.443114 20 C 4.862822 3.894002 3.188290 2.690085 1.466997 21 C 5.469254 4.784443 2.599320 1.466894 1.586827 22 C 6.605583 6.170806 3.887911 2.619224 2.680046 23 C 8.504976 8.403907 6.089596 4.792436 4.887686 24 C 8.791071 8.374710 6.050668 4.834428 4.713680 25 C 10.188434 9.645406 7.335970 6.189491 5.939067 26 C 11.279393 10.864641 8.501244 7.333365 7.179342 27 C 12.568913 12.057033 9.711733 8.584629 8.345222 28 C 12.871917 12.164244 9.905865 8.851970 8.464592 29 C 11.937197 11.096444 8.933215 7.938815 7.450351 30 C 10.574144 9.793344 7.604577 6.569381 6.121342 31 C 14.266616 13.500212 11.267432 10.246685 9.818399 32 H 1.080246 3.137529 4.463061 4.870433 5.410014 33 H 3.151429 1.079548 2.875803 4.061260 4.422955 34 H 5.108601 5.453548 4.159815 2.758245 2.217404 35 H 7.335349 6.886420 6.353189 5.387844 3.813738 36 H 5.941117 4.879593 2.757065 2.175030 2.211891 37 H 9.279945 9.328483 7.031355 5.733225 5.865843 38 H 11.216621 10.979255 8.587067 7.387911 7.377885 39 H 13.423201 12.993643 10.617186 9.476249 9.294466 40 H 12.358100 11.375174 9.327048 8.418798 7.829824 41 H 9.895078 8.986739 6.909249 5.948432 5.393026 42 H 4.146795 2.666876 1.086033 2.177917 2.916967 43 H 3.904099 3.176372 1.092792 2.119450 3.567899 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412412 1.445837 0.000000 19 C 2.785152 2.390180 1.354041 0.000000 20 C 2.439423 2.727579 2.345789 1.339292 0.000000 21 C 2.639321 3.742490 4.076558 3.661197 2.644263 22 C 3.098894 4.148758 4.668485 4.602320 3.857254 23 C 4.749267 5.610010 6.343181 6.641935 6.123326 24 C 4.811365 5.548211 5.976787 6.152783 5.719962 25 C 6.043929 6.595134 6.831746 7.030217 6.759828 26 C 7.158990 7.710068 8.056106 8.351589 8.087632 27 C 8.345618 8.784793 8.996445 9.293303 9.131864 28 C 8.575583 8.896684 8.881487 9.097945 9.044204 29 C 7.679683 7.960134 7.796357 7.909373 7.886464 30 C 6.373214 6.759164 6.695695 6.786034 6.656916 31 C 9.930500 10.174875 10.074241 10.294219 10.315559 32 H 5.543384 6.167357 6.856807 6.517627 5.702944 33 H 5.509745 6.108143 5.995226 4.913975 3.917830 34 H 1.082046 2.112297 3.396600 3.867123 3.430179 35 H 3.310424 2.180536 1.088826 2.160923 3.326601 36 H 3.477926 4.396262 4.395650 3.717418 2.708327 37 H 5.579904 6.385933 7.206052 7.610285 7.134832 38 H 7.260403 7.901162 8.426757 8.776856 8.433036 39 H 9.229855 9.678637 9.961169 10.309126 10.139789 40 H 8.138682 8.315459 7.965125 8.001644 8.075277 41 H 5.783238 6.129747 5.911796 5.876430 5.767288 42 H 4.309687 5.251580 5.279828 4.283507 2.976622 43 H 4.675602 5.871665 6.293831 5.559918 4.225006 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889192 2.423790 0.000000 24 C 3.612455 2.217094 1.367520 0.000000 25 C 4.864772 3.588823 2.539609 1.475932 0.000000 26 C 6.094315 4.721411 3.027938 2.508401 1.400689 27 C 7.280007 5.974046 4.409329 3.779564 2.421930 28 C 7.451487 6.309360 5.209207 4.270196 2.794393 29 C 6.492200 5.521669 4.950924 3.765441 2.422108 30 C 5.132514 4.136826 3.768966 2.486358 1.400123 31 C 8.829321 7.726976 6.619984 5.705065 4.229278 32 H 6.294351 7.318607 9.048185 9.453373 10.878676 33 H 5.001443 6.454803 8.791484 8.601571 9.777451 34 H 2.953057 3.062728 4.298897 4.663970 5.988948 35 H 4.927753 5.331552 6.760960 6.310224 6.977030 36 H 1.085129 2.130263 4.480421 3.913899 4.952753 37 H 4.931727 3.482767 1.080097 2.211503 2.943677 38 H 6.289413 4.841083 2.736515 2.738306 2.162891 39 H 8.220893 6.865407 5.070142 4.653109 3.404466 40 H 6.952860 6.157236 5.890371 4.632796 3.404772 41 H 4.483756 3.744055 4.036222 2.679314 2.147791 42 H 2.759096 4.154200 6.485951 6.218736 7.372064 43 H 3.083909 4.120973 6.096762 6.160436 7.451898 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788621 2.426198 1.399285 0.000000 30 C 2.413389 2.788300 2.407810 1.385971 0.000000 31 C 3.719573 2.453670 1.434885 2.453926 3.720035 32 H 11.912164 13.227296 13.597862 12.712712 11.340433 33 H 11.050102 12.174234 12.167022 11.030455 9.782587 34 H 6.959432 8.219046 8.623217 7.872218 6.547069 35 H 8.154242 8.974372 8.768165 7.693412 6.725232 36 H 6.256174 7.325966 7.326938 6.256398 4.968609 37 H 2.921719 4.252077 5.282759 5.304655 4.305331 38 H 1.084236 2.130905 3.384550 3.872699 3.402243 39 H 2.146556 1.083912 2.157727 3.408185 3.872198 40 H 3.872652 3.408347 2.157133 1.084037 2.147401 41 H 3.392902 3.871564 3.392106 2.144328 1.083297 42 H 8.614275 9.736295 9.782229 8.714113 7.446133 43 H 8.520835 9.748888 10.031607 9.148157 7.830300 31 32 33 34 35 31 C 0.000000 32 H 15.005012 0.000000 33 H 13.455236 4.167122 0.000000 34 H 10.009622 5.501803 6.079015 0.000000 35 H 9.870779 7.869028 6.989184 4.191392 0.000000 36 H 8.644650 6.864022 4.862325 3.962498 5.183453 37 H 6.622102 9.745020 9.769933 5.003797 7.564206 38 H 4.582542 11.781035 11.258047 6.901339 8.593608 39 H 2.675727 14.044686 13.147227 9.022819 9.925852 40 H 2.676287 13.174615 11.215465 8.455133 7.785084 41 H 4.595491 10.705787 8.909611 6.112645 5.972472 42 H 11.090559 5.195908 2.573471 4.785734 6.274827 43 H 11.396016 4.810471 3.531420 4.753200 7.328261 36 37 38 39 40 36 H 0.000000 37 H 5.552367 0.000000 38 H 6.593969 2.277276 0.000000 39 H 8.315422 4.704868 2.453474 0.000000 40 H 6.587043 6.322532 4.956702 4.303558 0.000000 41 H 4.190322 4.777898 4.296509 4.955465 2.475090 42 H 2.491915 7.491280 8.827050 10.691337 8.992861 43 H 3.229383 6.972518 8.523859 10.600406 9.605125 41 42 43 41 H 0.000000 42 H 6.652682 0.000000 43 H 7.230733 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258357 0.0643741 0.0619957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2751851774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2410320404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2244 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2965 870. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464439 A.U. after 11 cycles NFock= 11 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 0.000022875 -0.000000835 -0.000017319 2 9 -0.000003508 -0.000002770 -0.000001529 3 9 0.000000907 0.000001822 -0.000000941 4 8 0.000005764 -0.000000766 -0.000005540 5 1 -0.000000540 0.000002738 0.000001160 6 7 -0.000000549 0.000001968 -0.000001050 7 7 -0.000003524 0.000005362 -0.000001387 8 7 0.000002716 -0.000001084 -0.000000995 9 7 -0.000004144 -0.000007170 -0.000001618 10 7 -0.008295094 0.011922112 0.026486905 11 6 0.000000695 0.000002075 -0.000000400 12 6 0.000003733 -0.000001112 0.000000745 13 6 -0.000000167 -0.000000269 0.000004225 14 6 -0.000010823 -0.000000358 -0.000008876 15 6 -0.000002967 0.000016078 0.000007999 16 6 0.000003745 -0.000001158 -0.000002947 17 6 0.000002517 0.000001550 -0.000000287 18 6 -0.000002905 -0.000002877 -0.000000691 19 6 -0.000001933 0.000004129 -0.000001033 20 6 -0.000002383 -0.000007262 0.000000262 21 6 0.000010504 -0.000011688 0.000000564 22 6 -0.000002877 -0.000015048 -0.000022775 23 6 -0.000001982 0.000018702 0.000003837 24 6 -0.000004087 -0.000023250 -0.000006986 25 6 -0.000019298 0.000030201 0.000066313 26 6 0.000054891 -0.000000166 -0.000112832 27 6 0.000038505 0.000321767 0.000048313 28 6 0.000205793 -0.000292447 -0.000654150 29 6 -0.000129308 -0.000200356 0.000232801 30 6 0.000006277 -0.000086962 -0.000085296 31 6 0.008116315 -0.011670788 -0.025920104 32 1 0.000000995 0.000001385 -0.000000190 33 1 -0.000000589 0.000002254 0.000000064 34 1 0.000000016 0.000000053 0.000004893 35 1 -0.000001829 -0.000001288 0.000001111 36 1 0.000007230 -0.000004918 0.000000055 37 1 0.000001050 0.000002750 -0.000000264 38 1 0.000006711 -0.000010756 -0.000014441 39 1 -0.000003214 -0.000005051 0.000009346 40 1 -0.000001436 0.000008679 0.000004939 41 1 0.000002827 -0.000006762 -0.000011290 42 1 -0.000005583 0.000005150 -0.000002748 43 1 0.000004673 0.000006363 0.000002156 ------------------------------------------------------------------- Cartesian Forces: Max 0.026486905 RMS 0.003722184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208035 RMS 0.001967025 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 -- RFO/linear search Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329687 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99867 0.00000 0.00000 0.00001 0.00001 2.99867 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53090 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09515 A7 2.27728 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00024 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92392 0.00001 0.00000 0.00001 0.00001 1.92393 A16 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00358 0.00000 0.00000 0.00000 0.00000 2.00358 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11378 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A26 2.02322 0.00000 0.00000 0.00000 0.00000 2.02322 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A30 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12871 0.00000 0.00000 0.00000 0.00000 2.12872 A47 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A48 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19519 0.00001 0.00000 0.00002 0.00002 2.19521 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08846 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09892 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13237 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12362 D5 -0.84852 -0.00000 0.00000 -0.00000 -0.00000 -0.84852 D6 1.67867 -0.00000 0.00000 -0.00000 -0.00000 1.67867 D7 2.90058 0.00000 0.00000 0.00000 0.00000 2.90058 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11746 -0.00000 0.00000 -0.00000 -0.00000 3.11746 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11915 0.00000 0.00000 0.00000 0.00000 -3.11915 D19 0.02079 0.00000 0.00000 0.00000 0.00000 0.02079 D20 -0.84248 0.00000 0.00000 0.00001 0.00001 -0.84248 D21 -2.99694 0.00000 0.00000 0.00001 0.00001 -2.99693 D22 1.21333 0.00001 0.00000 0.00001 0.00001 1.21334 D23 2.27014 0.00000 0.00000 0.00000 0.00000 2.27014 D24 0.11568 0.00000 0.00000 0.00001 0.00001 0.11569 D25 -1.95723 0.00000 0.00000 0.00001 0.00001 -1.95722 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D30 1.17848 -0.00000 0.00000 -0.00000 -0.00000 1.17847 D31 -1.30551 -0.00000 0.00000 -0.00000 -0.00000 -1.30551 D32 -2.61148 -0.00000 0.00000 -0.00000 -0.00000 -2.61148 D33 -2.99302 -0.00000 0.00000 -0.00000 -0.00000 -2.99302 D34 0.80618 -0.00000 0.00000 -0.00000 -0.00000 0.80618 D35 -0.49978 -0.00000 0.00000 -0.00000 -0.00000 -0.49978 D36 -0.89592 -0.00000 0.00000 -0.00000 -0.00000 -0.89592 D37 2.90328 -0.00000 0.00000 -0.00000 -0.00000 2.90328 D38 1.59732 -0.00000 0.00000 -0.00000 -0.00000 1.59731 D39 -0.03289 0.00000 0.00000 0.00001 0.00001 -0.03288 D40 -2.58411 0.00000 0.00000 0.00001 0.00001 -2.58410 D41 2.44138 0.00000 0.00000 0.00000 0.00000 2.44138 D42 -0.10984 0.00000 0.00000 0.00001 0.00001 -0.10984 D43 0.08215 -0.00000 0.00000 -0.00000 -0.00000 0.08214 D44 2.67902 -0.00000 0.00000 -0.00000 -0.00000 2.67902 D45 -2.39980 -0.00000 0.00000 -0.00000 -0.00000 -2.39980 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87286 0.00000 0.00000 0.00000 0.00000 -2.87286 D48 0.28475 0.00000 0.00000 0.00001 0.00001 0.28476 D49 -0.25167 -0.00000 0.00000 -0.00000 -0.00000 -0.25167 D50 2.90595 0.00000 0.00000 0.00000 0.00000 2.90595 D51 2.31281 0.00000 0.00000 0.00000 0.00000 2.31281 D52 -0.81277 0.00000 0.00000 0.00000 0.00000 -0.81276 D53 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D54 3.06254 -0.00000 0.00000 -0.00000 -0.00000 3.06254 D55 -2.55517 0.00000 0.00000 0.00000 0.00000 -2.55517 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06717 -0.00000 0.00000 -0.00000 -0.00000 -2.06717 D59 -0.23754 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28066 -0.00000 0.00000 -0.00000 -0.00000 2.28065 D62 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02930 -0.00000 0.00000 -0.00000 -0.00000 -0.02930 D66 2.91807 -0.00000 0.00000 -0.00000 -0.00000 2.91807 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45769 0.00000 0.00000 0.00000 0.00000 0.45769 D69 0.48159 -0.00000 0.00000 -0.00000 -0.00000 0.48159 D70 -2.49322 0.00000 0.00000 0.00000 0.00000 -2.49321 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24879 D72 2.71499 -0.00000 0.00000 -0.00000 -0.00000 2.71498 D73 2.79697 -0.00000 0.00000 -0.00000 -0.00000 2.79697 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05434 0.00001 0.00000 0.00001 0.00001 -0.05432 D76 3.07064 0.00001 0.00000 0.00001 0.00001 3.07065 D77 1.28294 0.00001 0.00000 0.00002 0.00002 1.28296 D78 -1.87527 0.00001 0.00000 0.00002 0.00002 -1.87525 D79 -2.67204 0.00001 0.00000 0.00001 0.00001 -2.67202 D80 0.45294 0.00001 0.00000 0.00001 0.00001 0.45296 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D83 -3.12269 0.00000 0.00000 0.00000 0.00000 -3.12269 D84 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D85 -2.95877 0.00001 0.00000 0.00002 0.00002 -2.95875 D86 0.18343 0.00001 0.00000 0.00002 0.00002 0.18345 D87 0.19302 0.00001 0.00000 0.00002 0.00002 0.19303 D88 -2.94797 0.00001 0.00000 0.00002 0.00002 -2.94795 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02126 0.00000 0.00000 0.00000 0.00000 0.02126 D91 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D92 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12094 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12519 -0.00000 0.00000 -0.00000 -0.00000 3.12519 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724862 5.242084 7.313150 2 9 0 -1.079834 8.009777 3.878160 3 9 0 3.941840 9.709611 4.071888 4 8 0 3.115440 5.632537 4.850929 5 1 0 3.284378 5.417870 3.911827 6 7 0 5.204200 7.490543 0.928665 7 7 0 4.350747 6.050472 2.435100 8 7 0 4.957268 7.086173 3.063144 9 7 0 2.066759 7.504926 8.474207 10 7 0 -0.538947 9.415934 15.389701 11 6 0 4.522841 6.341963 1.158299 12 6 0 5.455077 7.931994 2.150604 13 6 0 4.961175 7.155235 4.514424 14 6 0 3.563109 6.916571 5.055074 15 6 0 2.448972 8.029793 4.954637 16 6 0 1.092740 7.556557 4.614836 17 6 0 0.153404 8.430582 4.204492 18 6 0 0.393736 9.849498 4.343636 19 6 0 1.682923 10.263206 4.327065 20 6 0 2.691247 9.393696 4.471786 21 6 0 3.118202 7.538414 6.306934 22 6 0 2.337049 6.872198 7.369210 23 6 0 1.065189 5.466235 8.879315 24 6 0 1.345257 6.720642 9.346356 25 6 0 0.942815 7.281964 10.650764 26 6 0 0.402499 6.471892 11.657515 27 6 0 0.018733 7.014122 12.873408 28 6 0 0.177632 8.386035 13.101209 29 6 0 0.722796 9.205185 12.106611 30 6 0 1.100935 8.651731 10.893392 31 6 0 -0.216413 8.952466 14.359939 32 1 0 4.143964 5.702767 0.374200 33 1 0 5.979682 8.837397 2.416044 34 1 0 0.857287 6.505005 4.712928 35 1 0 -0.447526 10.486826 4.611280 36 1 0 3.762797 8.311907 6.711549 37 1 0 0.507223 4.674115 9.356624 38 1 0 0.287242 5.405023 11.502287 39 1 0 -0.397426 6.379577 13.647390 40 1 0 0.846518 10.267245 12.285157 41 1 0 1.523380 9.280079 10.118627 42 1 0 5.360866 8.121095 4.809094 43 1 0 5.604362 6.365053 4.909541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227390 0.000000 3 F 5.948072 5.305109 0.000000 4 O 2.854591 4.919134 4.232301 0.000000 5 H 3.745930 5.075970 4.344757 0.978026 0.000000 6 N 7.610717 6.961194 4.049404 4.816562 4.108643 7 N 5.598583 5.950842 4.029340 2.745339 1.928225 8 N 5.649041 6.161485 2.988492 2.949842 2.510390 9 N 2.566204 5.592814 5.268489 4.211141 5.162723 10 N 9.368913 11.609712 12.176066 11.778554 12.741425 11 C 6.849862 6.447420 4.490837 4.014920 3.157476 12 C 6.913899 6.759850 3.023432 4.248901 3.759609 13 C 4.686868 6.134237 2.785626 2.416316 2.488616 14 C 3.358864 4.912957 2.985157 1.375073 1.905469 15 C 3.722666 3.689401 2.414475 2.490336 2.933854 16 C 3.610715 2.338414 3.612175 2.801591 3.141892 17 C 4.722261 1.343297 4.000718 4.125602 4.354892 18 C 5.640760 2.402634 3.561244 5.044579 5.308635 19 C 5.842100 3.593366 2.339721 4.875412 5.119997 20 C 5.122805 4.060625 1.350446 3.803946 4.058639 21 C 2.868275 4.872847 3.223027 2.398401 3.203258 22 C 1.742179 5.015636 4.636657 2.912797 3.868592 23 C 1.714143 6.006854 7.027995 4.523171 5.440871 24 C 2.542471 6.119159 6.595164 4.952412 5.915363 25 C 3.989032 7.105561 7.626875 6.409290 7.373672 26 C 4.704740 8.067265 8.975048 7.375241 8.331379 27 C 6.080087 9.116615 10.006156 8.709680 9.670698 28 C 6.766090 9.315977 9.871664 9.180391 10.144290 29 C 6.299808 8.507990 8.670263 8.434067 9.384027 30 C 4.983283 7.374371 7.464769 7.048767 7.997971 31 C 8.197117 10.559444 11.122425 10.608697 11.572034 32 H 7.362969 6.699858 5.456057 4.593898 3.651693 33 H 7.416968 7.256687 2.766835 4.940008 4.603824 34 H 3.018080 2.591065 4.493874 2.424768 2.777481 35 H 6.287026 2.659521 4.490161 6.026299 6.333298 36 H 3.733486 5.618759 2.992230 3.325658 4.054970 37 H 2.445612 6.607493 8.067295 5.293643 6.157238 38 H 4.431949 8.171962 9.332545 7.231254 8.160765 39 H 6.776473 9.927794 11.027628 9.501369 10.452834 40 H 7.123523 8.915413 8.794871 9.049655 9.978590 41 H 4.921047 6.879958 6.526599 6.602110 7.519451 42 H 5.270628 6.508583 2.253994 3.352105 3.524814 43 H 4.699885 6.960413 3.827755 2.595140 2.697205 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171839 6.618372 6.148984 0.000000 10 N 15.678407 14.249811 13.695991 7.633198 0.000000 11 C 1.355071 1.320910 2.090696 7.804315 15.414402 12 C 1.323236 2.200138 1.340132 7.186866 14.608356 13 C 3.609593 2.432429 1.452928 4.917296 12.394907 14 C 4.477709 2.869628 2.437259 3.778319 11.396411 15 C 4.908210 3.725926 3.280200 3.578958 10.942559 16 C 5.522348 4.199304 4.190893 3.980718 11.055197 17 C 6.093050 5.139393 5.117345 4.769510 11.249851 18 C 6.353524 5.808016 5.486479 5.035636 11.093846 19 C 5.624605 5.333287 4.734171 4.995421 11.315321 20 C 4.742429 4.251961 3.527574 4.469543 11.385759 21 C 5.768835 4.327151 3.756176 2.409092 9.969778 22 C 7.076971 5.392184 5.045150 1.301699 8.892144 23 C 9.189237 7.257006 7.183337 2.307274 7.781934 24 C 9.292025 7.566212 7.256652 1.377066 6.880177 25 C 10.617068 8.979293 8.586393 2.459749 5.404347 26 C 11.798399 10.040876 9.746101 3.737696 4.845918 27 C 13.030462 11.342541 10.983424 4.877321 3.522987 28 C 13.199967 11.689124 11.193628 5.074870 2.609861 29 C 12.164270 10.800573 10.208098 4.229832 3.523505 30 C 10.838863 9.427117 8.867642 2.846126 4.846649 31 C 14.557452 13.095126 12.564538 6.476889 1.174410 32 H 2.151203 2.100231 3.131405 8.554103 16.161143 33 H 2.151206 3.228118 2.128580 7.334016 14.530760 34 H 5.847016 4.195160 4.457509 4.075522 11.154212 35 H 7.381150 6.887701 6.570614 5.489586 10.831875 36 H 6.016148 4.873170 4.029894 2.575796 9.748548 37 H 10.051087 8.035828 8.076436 3.350270 7.744504 38 H 11.845985 9.957036 9.790534 4.092132 5.646413 39 H 13.941966 12.180677 11.882689 5.839558 3.503590 40 H 12.476753 11.273172 10.585982 4.862379 3.504631 41 H 10.060133 8.801190 8.147678 2.480029 5.661790 42 H 3.934447 3.308121 2.069371 4.966272 12.183334 43 H 4.156228 2.791660 2.085169 5.149834 12.525249 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480966 2.536718 0.000000 14 C 4.054148 3.612004 1.517844 0.000000 15 C 4.643478 4.112035 2.696257 1.578180 0.000000 16 C 5.018813 5.024279 3.890492 2.589617 1.476070 17 C 5.721328 5.707432 4.983696 3.826461 2.448057 18 C 6.284798 5.839811 5.305631 4.376429 2.812231 19 C 5.786395 4.939705 4.521230 3.907053 2.443116 20 C 4.862818 3.893997 3.188274 2.690077 1.466995 21 C 5.469273 4.784451 2.599320 1.466896 1.586830 22 C 6.605622 6.170827 3.887923 2.619239 2.680058 23 C 8.505078 8.403965 6.089638 4.792483 4.887718 24 C 8.791173 8.374774 6.050727 4.834497 4.713731 25 C 10.188576 9.645505 7.336071 6.189604 5.939160 26 C 11.279523 10.864704 8.501307 7.333445 7.179393 27 C 12.569111 12.057149 9.711861 8.584780 8.345333 28 C 12.872147 12.164429 9.906060 8.852178 8.464782 29 C 11.937501 11.096737 8.933501 7.939100 7.450635 30 C 10.574333 9.793514 7.604747 6.569554 6.121505 31 C 14.267395 13.500927 11.268168 10.247447 9.819130 32 H 1.080246 3.137529 4.463066 4.870452 5.410033 33 H 3.151429 1.079548 2.875800 4.061266 4.422962 34 H 5.108646 5.453575 4.159820 2.758246 2.217400 35 H 7.335361 6.886423 6.353182 5.387844 3.813739 36 H 5.941122 4.879587 2.757056 2.175028 2.211891 37 H 9.280056 9.328545 7.031397 5.733270 5.865872 38 H 11.216784 10.979348 8.587148 7.388006 7.377955 39 H 13.423406 12.993763 10.617312 9.476396 9.294576 40 H 12.358404 11.375472 9.327341 8.419084 7.830107 41 H 9.895290 8.986933 6.909448 5.948633 5.393211 42 H 4.146794 2.666872 1.086033 2.177915 2.916958 43 H 3.904105 3.176369 1.092792 2.119450 3.567896 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412412 1.445837 0.000000 19 C 2.785153 2.390180 1.354043 0.000000 20 C 2.439419 2.727578 2.345791 1.339295 0.000000 21 C 2.639322 3.742493 4.076563 3.661202 2.644264 22 C 3.098907 4.148771 4.668498 4.602332 3.857262 23 C 4.749314 5.610051 6.343203 6.641951 6.123343 24 C 4.811424 5.548259 5.976817 6.152810 5.719995 25 C 6.044031 6.595219 6.831807 7.030273 6.759897 26 C 7.159068 7.710127 8.056123 8.351590 8.087646 27 C 8.345761 8.784907 8.996498 9.293334 9.131920 28 C 8.575778 8.896861 8.881639 9.098092 9.044368 29 C 7.679943 7.960384 7.796615 7.909652 7.886755 30 C 6.373362 6.759298 6.695826 6.786179 6.657074 31 C 9.931238 10.175571 10.074883 10.294857 10.316238 32 H 5.543420 6.167389 6.856823 6.517628 5.702942 33 H 5.509759 6.108155 5.995227 4.913967 3.917824 34 H 1.082046 2.112299 3.396600 3.867123 3.430174 35 H 3.310424 2.180536 1.088826 2.160924 3.326603 36 H 3.477925 4.396263 4.395653 3.717420 2.708325 37 H 5.579951 6.385976 7.206075 7.610301 7.134848 38 H 7.260503 7.901249 8.426801 8.776883 8.433072 39 H 9.230000 9.678758 9.961231 10.309165 10.139849 40 H 8.138935 8.315701 7.965379 8.001926 8.075573 41 H 5.783398 6.129883 5.911924 5.876579 5.767464 42 H 4.309680 5.251570 5.279812 4.283487 2.976601 43 H 4.675604 5.871665 6.293825 5.559907 4.224990 21 22 23 24 25 21 C 0.000000 22 C 1.477320 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612502 2.217144 1.367516 0.000000 25 C 4.864867 3.588927 2.539661 1.475982 0.000000 26 C 6.094361 4.721471 3.028019 2.508411 1.400609 27 C 7.280121 5.974188 4.409512 3.779668 2.421944 28 C 7.451683 6.309564 5.209354 4.270340 2.794487 29 C 6.492484 5.521921 4.951002 3.765557 2.422123 30 C 5.132684 4.136977 3.768974 2.486387 1.400046 31 C 8.830068 7.727741 6.620691 5.705775 4.229937 32 H 6.294373 7.318653 9.048303 9.453487 10.878833 33 H 5.001445 6.454815 8.791521 8.601615 9.777526 34 H 2.953054 3.062737 4.298959 4.664040 5.989063 35 H 4.927758 5.331563 6.760974 6.310243 6.977074 36 H 1.085130 2.130267 4.480418 3.913928 4.952827 37 H 4.931737 3.482765 1.080095 2.211488 2.943709 38 H 6.289466 4.841141 2.736591 2.738300 2.162817 39 H 8.221000 6.865535 5.070303 4.653188 3.404455 40 H 6.953144 6.157480 5.890438 4.632891 3.404763 41 H 4.483955 3.744228 4.036240 2.679338 2.147717 42 H 2.759091 4.154203 6.485971 6.218773 7.372138 43 H 3.083906 4.120983 6.096808 6.160499 7.452006 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788400 2.425786 1.399084 0.000000 30 C 2.413171 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454027 1.435451 2.454276 3.720591 32 H 11.912318 13.227524 13.598106 12.713017 11.340627 33 H 11.050130 12.174305 12.167180 11.030739 9.782744 34 H 6.959541 8.219233 8.623425 7.872459 6.547208 35 H 8.154242 8.974398 8.768297 7.693650 6.725343 36 H 6.256184 7.326033 7.327118 6.256696 4.968783 37 H 2.921826 4.252297 5.282887 5.304668 4.305297 38 H 1.084245 2.131025 3.384523 3.872486 3.402052 39 H 2.146626 1.083921 2.157517 3.407780 3.871986 40 H 3.872440 3.407943 2.156919 1.084046 2.147469 41 H 3.392708 3.871349 3.392072 2.144441 1.083302 42 H 8.614299 9.736371 9.782396 8.714396 7.446292 43 H 8.520912 9.749036 10.031809 9.148435 7.830468 31 32 33 34 35 31 C 0.000000 32 H 15.005811 0.000000 33 H 13.455908 4.167121 0.000000 34 H 10.010381 5.501854 6.079035 0.000000 35 H 9.871374 7.869044 6.989183 4.191393 0.000000 36 H 8.645363 6.864029 4.862313 3.962495 5.183456 37 H 6.622772 9.745150 9.769973 5.003860 7.564222 38 H 4.583034 11.781226 11.258103 6.901471 8.593636 39 H 2.675865 14.044923 13.147301 9.023006 9.925890 40 H 2.676413 13.174920 11.215758 8.455365 7.785316 41 H 4.595970 10.706002 8.909791 6.112797 5.972569 42 H 11.091252 5.195907 2.573463 4.785731 6.274809 43 H 11.396761 4.810479 3.531413 4.753206 7.328255 36 37 38 39 40 36 H 0.000000 37 H 5.552361 0.000000 38 H 6.593984 2.277387 0.000000 39 H 8.315482 4.705068 2.453567 0.000000 40 H 6.587346 6.322541 4.956498 4.303143 0.000000 41 H 4.190528 4.777880 4.296349 4.955258 2.475175 42 H 2.491901 7.491298 8.827091 10.691412 8.993153 43 H 3.229371 6.972564 8.523950 10.600551 9.605409 41 42 43 41 H 0.000000 42 H 6.652870 0.000000 43 H 7.230931 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257541 0.0643172 0.0619431 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4038717519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3697288500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3273 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 730 587. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452169 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004354 -0.000006554 0.000027347 2 9 0.000003583 -0.000000499 0.000000629 3 9 -0.000003973 -0.000000107 -0.000000091 4 8 0.000001296 0.000000571 0.000003258 5 1 -0.000000317 0.000000143 -0.000002528 6 7 0.000000030 0.000002352 0.000001019 7 7 -0.000005282 0.000003936 0.000000676 8 7 0.000000485 -0.000000940 0.000001101 9 7 -0.000004624 0.000011744 -0.000002731 10 7 0.009145901 -0.013150150 -0.029210331 11 6 0.000000138 0.000001305 0.000000170 12 6 0.000004483 0.000000479 -0.000000441 13 6 0.000003614 -0.000000770 0.000003733 14 6 -0.000012272 -0.000000575 -0.000017198 15 6 0.000001123 0.000006434 0.000018520 16 6 -0.000002374 -0.000002864 -0.000002201 17 6 -0.000002032 -0.000004413 -0.000003072 18 6 -0.000000936 0.000002897 -0.000000276 19 6 -0.000001718 -0.000007165 -0.000001533 20 6 0.000001088 0.000009438 -0.000001378 21 6 0.000008915 -0.000004324 0.000001916 22 6 -0.000007291 0.000024106 0.000022070 23 6 -0.000005947 -0.000018169 -0.000009621 24 6 0.000010272 0.000022273 0.000009888 25 6 0.000017942 -0.000033864 -0.000074735 26 6 -0.000044857 -0.000005269 0.000130070 27 6 -0.000043585 -0.000357514 -0.000054027 28 6 -0.000227330 0.000319351 0.000721581 29 6 0.000141688 0.000218696 -0.000256261 30 6 -0.000023438 0.000097112 0.000088241 31 6 -0.008951819 0.012865394 0.028585817 32 1 0.000000984 0.000001388 -0.000000027 33 1 -0.000000530 0.000002254 -0.000000119 34 1 -0.000001160 -0.000000160 0.000002515 35 1 -0.000001038 -0.000002028 0.000001942 36 1 0.000006117 -0.000006592 0.000002824 37 1 -0.000000309 -0.000003942 -0.000000893 38 1 -0.000002252 0.000008781 0.000016382 39 1 0.000005837 0.000001808 -0.000010062 40 1 -0.000001869 -0.000011587 -0.000005255 41 1 -0.000003635 0.000006079 0.000013114 42 1 -0.000005104 0.000004387 -0.000002500 43 1 0.000004553 0.000006557 0.000002465 ------------------------------------------------------------------- Cartesian Forces: Max 0.029210331 RMS 0.004104837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313515 RMS 0.002169241 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 -- RFO/linear search Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329774 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99867 -0.00001 0.00000 -0.00001 -0.00001 2.99867 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00024 0.00000 0.00000 0.00000 0.00000 2.00024 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92393 -0.00001 0.00000 -0.00001 -0.00001 1.92392 A16 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00358 -0.00000 0.00000 -0.00000 -0.00000 2.00358 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A26 2.02322 -0.00000 0.00000 -0.00001 -0.00001 2.02322 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07648 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A30 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A31 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02665 A46 2.12872 -0.00001 0.00000 -0.00001 -0.00001 2.12871 A47 1.92576 0.00000 0.00000 0.00000 0.00000 1.92577 A48 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19521 -0.00001 0.00000 -0.00002 -0.00002 2.19519 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11815 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13236 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12362 -0.00000 0.00000 -0.00000 -0.00000 3.12362 D5 -0.84852 -0.00000 0.00000 -0.00000 -0.00000 -0.84853 D6 1.67867 0.00000 0.00000 0.00000 0.00000 1.67867 D7 2.90058 -0.00000 0.00000 -0.00000 -0.00000 2.90058 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11746 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11915 0.00000 0.00000 0.00000 0.00000 -3.11915 D19 0.02079 0.00000 0.00000 0.00000 0.00000 0.02079 D20 -0.84248 0.00000 0.00000 0.00001 0.00001 -0.84247 D21 -2.99693 0.00000 0.00000 0.00001 0.00001 -2.99692 D22 1.21334 0.00000 0.00000 0.00001 0.00001 1.21335 D23 2.27014 0.00000 0.00000 0.00001 0.00001 2.27015 D24 0.11569 0.00000 0.00000 0.00001 0.00001 0.11570 D25 -1.95722 0.00000 0.00000 0.00000 0.00000 -1.95722 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D30 1.17847 -0.00000 0.00000 -0.00000 -0.00000 1.17847 D31 -1.30551 -0.00000 0.00000 -0.00000 -0.00000 -1.30552 D32 -2.61148 -0.00000 0.00000 -0.00000 -0.00000 -2.61148 D33 -2.99302 -0.00000 0.00000 -0.00000 -0.00000 -2.99302 D34 0.80618 -0.00000 0.00000 -0.00000 -0.00000 0.80617 D35 -0.49978 -0.00000 0.00000 -0.00000 -0.00000 -0.49979 D36 -0.89592 -0.00000 0.00000 -0.00000 -0.00000 -0.89592 D37 2.90328 -0.00000 0.00000 -0.00000 -0.00000 2.90327 D38 1.59731 -0.00000 0.00000 -0.00000 -0.00000 1.59731 D39 -0.03288 -0.00000 0.00000 -0.00000 -0.00000 -0.03288 D40 -2.58410 -0.00000 0.00000 -0.00000 -0.00000 -2.58410 D41 2.44138 0.00000 0.00000 0.00000 0.00000 2.44138 D42 -0.10984 0.00000 0.00000 0.00000 0.00000 -0.10983 D43 0.08214 -0.00000 0.00000 -0.00000 -0.00000 0.08214 D44 2.67902 -0.00000 0.00000 -0.00000 -0.00000 2.67902 D45 -2.39980 -0.00000 0.00000 -0.00000 -0.00000 -2.39980 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19708 D47 -2.87286 -0.00000 0.00000 -0.00000 -0.00000 -2.87286 D48 0.28476 0.00000 0.00000 0.00000 0.00000 0.28476 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25167 D50 2.90595 0.00000 0.00000 0.00000 0.00000 2.90595 D51 2.31281 0.00000 0.00000 0.00000 0.00000 2.31281 D52 -0.81276 0.00000 0.00000 0.00000 0.00000 -0.81276 D53 0.01616 -0.00000 0.00000 -0.00000 -0.00000 0.01616 D54 3.06254 -0.00000 0.00000 -0.00000 -0.00000 3.06254 D55 -2.55517 0.00000 0.00000 0.00000 0.00000 -2.55517 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06717 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57429 0.00000 0.00000 0.00000 0.00000 -2.57429 D61 2.28065 0.00000 0.00000 0.00001 0.00001 2.28066 D62 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05609 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02930 -0.00000 0.00000 -0.00000 -0.00000 -0.02930 D66 2.91807 -0.00000 0.00000 -0.00000 -0.00000 2.91806 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45769 0.00000 0.00000 0.00000 0.00000 0.45769 D69 0.48159 0.00000 0.00000 0.00000 0.00000 0.48159 D70 -2.49321 0.00000 0.00000 0.00000 0.00000 -2.49321 D71 -0.24879 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71498 -0.00000 0.00000 -0.00000 -0.00000 2.71498 D73 2.79697 -0.00000 0.00000 -0.00000 -0.00000 2.79697 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05432 0.00001 0.00000 0.00002 0.00002 -0.05431 D76 3.07065 0.00001 0.00000 0.00002 0.00002 3.07067 D77 1.28296 0.00001 0.00000 0.00001 0.00001 1.28297 D78 -1.87525 0.00001 0.00000 0.00001 0.00001 -1.87524 D79 -2.67202 0.00001 0.00000 0.00002 0.00002 -2.67201 D80 0.45296 0.00001 0.00000 0.00001 0.00001 0.45297 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D83 -3.12269 0.00000 0.00000 0.00000 0.00000 -3.12269 D84 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D85 -2.95875 0.00001 0.00000 0.00001 0.00001 -2.95874 D86 0.18345 0.00001 0.00000 0.00001 0.00001 0.18346 D87 0.19303 0.00001 0.00000 0.00001 0.00001 0.19305 D88 -2.94795 0.00001 0.00000 0.00001 0.00001 -2.94794 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02126 0.00000 0.00000 0.00000 0.00000 0.02126 D91 0.00876 0.00000 0.00000 0.00000 0.00000 0.00877 D92 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12094 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12519 0.00000 0.00000 0.00000 0.00000 3.12519 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01040 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044212 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724711 5.242398 7.313895 2 9 0 -1.080023 8.009898 3.878809 3 9 0 3.941661 9.709713 4.072345 4 8 0 3.115230 5.632693 4.851690 5 1 0 3.284150 5.417953 3.912599 6 7 0 5.203948 7.490364 0.929266 7 7 0 4.350493 6.050429 2.435830 8 7 0 4.957050 7.086166 3.063779 9 7 0 2.066598 7.505322 8.474809 10 7 0 -0.531695 9.406013 15.366305 11 6 0 4.522567 6.341816 1.159003 12 6 0 5.454860 7.931905 2.151165 13 6 0 4.960985 7.155338 4.515053 14 6 0 3.562922 6.916735 5.055735 15 6 0 2.448797 8.029964 4.955236 16 6 0 1.092554 7.556713 4.615486 17 6 0 0.153221 8.430715 4.205093 18 6 0 0.393565 9.849640 4.344135 19 6 0 1.682753 10.263336 4.327516 20 6 0 2.691074 9.393834 4.472284 21 6 0 3.118039 7.538673 6.307554 22 6 0 2.336889 6.872533 7.369870 23 6 0 1.065037 5.466618 8.880021 24 6 0 1.345106 6.721062 9.346971 25 6 0 0.942666 7.282440 10.651299 26 6 0 0.402336 6.472321 11.658115 27 6 0 0.018563 7.014506 12.873907 28 6 0 0.177490 8.386638 13.101581 29 6 0 0.722717 9.205895 12.106822 30 6 0 1.100808 8.652311 10.893765 31 6 0 -0.216411 8.952927 14.359775 32 1 0 4.143659 5.702568 0.374961 33 1 0 5.979490 8.837318 2.416523 34 1 0 0.857093 6.505170 4.713656 35 1 0 -0.447688 10.486993 4.611748 36 1 0 3.762644 8.312185 6.712113 37 1 0 0.507072 4.674521 9.357376 38 1 0 0.287112 5.405454 11.502925 39 1 0 -0.397584 6.380001 13.647917 40 1 0 0.846430 10.267962 12.285273 41 1 0 1.523248 9.280568 10.118930 42 1 0 5.360696 8.121213 4.809645 43 1 0 5.604166 6.365176 4.910220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227370 0.000000 3 F 5.948059 5.305104 0.000000 4 O 2.854527 4.919120 4.232312 0.000000 5 H 3.745862 5.075956 4.344772 0.978028 0.000000 6 N 7.610645 6.961178 4.049423 4.816544 4.108623 7 N 5.598495 5.950815 4.029353 2.745315 1.928201 8 N 5.648979 6.161477 2.988514 2.949832 2.510383 9 N 2.566209 5.592767 5.268481 4.211100 5.162684 10 N 9.341754 11.585006 12.151406 11.751389 12.714271 11 C 6.849774 6.447390 4.490851 4.014896 3.157450 12 C 6.913843 6.759846 3.023459 4.248892 3.759599 13 C 4.686824 6.134236 2.785649 2.416317 2.488621 14 C 3.358825 4.912951 2.985167 1.375074 1.905472 15 C 3.722646 3.689399 2.414476 2.490335 2.933857 16 C 3.610690 2.338410 3.612176 2.801582 3.141885 17 C 4.722244 1.343294 4.000717 4.125593 4.354884 18 C 5.640753 2.402632 3.561241 5.044573 5.308631 19 C 5.842091 3.593362 2.339717 4.875408 5.119997 20 C 5.122795 4.060624 1.350443 3.803951 4.058648 21 C 2.868268 4.872840 3.223031 2.398397 3.203258 22 C 1.742192 5.015615 4.636654 2.912774 3.868570 23 C 1.714117 6.006803 7.027985 4.523089 5.440783 24 C 2.542429 6.119080 6.595135 4.952317 5.915268 25 C 3.988939 7.105426 7.626811 6.409147 7.373530 26 C 4.704640 8.067164 8.975045 7.375106 8.331241 27 C 6.079889 9.116441 10.006114 8.709462 9.670475 28 C 6.765904 9.315729 9.871505 9.180155 10.144054 29 C 6.299639 8.507673 8.669963 8.433792 9.383749 30 C 4.983195 7.374166 7.464604 7.048593 7.997796 31 C 8.196366 10.558683 11.121758 10.607897 11.571235 32 H 7.362870 6.699819 5.456067 4.593870 3.651662 33 H 7.416929 7.256695 2.766870 4.940005 4.603820 34 H 3.018044 2.591061 4.493878 2.424757 2.777470 35 H 6.287026 2.659520 4.490156 6.026291 6.333293 36 H 3.733484 5.618755 2.992241 3.325658 4.054974 37 H 2.445597 6.607443 8.067287 5.293561 6.157147 38 H 4.431846 8.171863 9.332518 7.231101 8.160604 39 H 6.776290 9.927626 11.027583 9.501155 10.452613 40 H 7.123361 8.915083 8.794559 9.049383 9.978314 41 H 4.920937 6.879733 6.526413 6.601910 7.519250 42 H 5.270600 6.508587 2.254020 3.352107 3.524819 43 H 4.699835 6.960409 3.827778 2.595142 2.697212 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171806 6.618319 6.148954 0.000000 10 N 15.652329 14.222970 13.669679 7.606344 0.000000 11 C 1.355072 1.320910 2.090695 7.804264 15.387731 12 C 1.323236 2.200139 1.340132 7.186847 14.582584 13 C 3.609590 2.432425 1.452926 4.917279 12.368700 14 C 4.477696 2.869609 2.437250 3.778291 11.369707 15 C 4.908204 3.725911 3.280198 3.578927 10.916373 16 C 5.522335 4.199280 4.190887 3.980675 11.028971 17 C 6.093041 5.139372 5.117341 4.769469 11.224658 18 C 6.353527 5.808004 5.486483 5.035606 11.069830 19 C 5.624615 5.333282 4.734180 4.995400 11.291308 20 C 4.742437 4.251961 3.527586 4.469525 11.360726 21 C 5.768824 4.327130 3.756168 2.409073 9.943263 22 C 7.076944 5.392143 5.045127 1.301679 8.865115 23 C 9.189159 7.256904 7.183270 2.307301 7.755015 24 C 9.291945 7.566106 7.256579 1.377055 6.853008 25 C 10.616952 8.979146 8.586283 2.459676 5.377228 26 C 11.798309 10.040740 9.746016 3.737686 4.819713 27 C 13.030315 11.342332 10.983277 4.877234 3.497733 28 C 13.199767 11.688886 11.193430 5.074689 2.582836 29 C 12.163973 10.800269 10.207813 4.229597 3.498260 30 C 10.838687 9.426924 8.867474 2.845995 4.820450 31 C 14.556716 13.094334 12.563798 6.476151 1.147951 32 H 2.151204 2.100231 3.131404 8.554042 16.134275 33 H 2.151206 3.228119 2.128581 7.334014 14.505716 34 H 5.846996 4.195130 4.457498 4.075472 11.127558 35 H 7.381155 6.887689 6.570618 5.489558 10.809074 36 H 6.016150 4.873161 4.029896 2.575791 9.722801 37 H 10.051003 8.035720 8.076366 3.350296 7.718373 38 H 11.845860 9.956870 9.790419 4.092127 5.621443 39 H 13.941813 12.180465 11.882539 5.839485 3.482469 40 H 12.476454 11.272868 10.585696 4.862163 3.483525 41 H 10.059936 8.800973 8.147487 2.479891 5.636796 42 H 3.934448 3.308119 2.069371 4.966269 12.157880 43 H 4.156226 2.791660 2.085169 5.149816 12.499007 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480962 2.536717 0.000000 14 C 4.054130 3.611998 1.517844 0.000000 15 C 4.643463 4.112037 2.696261 1.578181 0.000000 16 C 5.018788 5.024277 3.890494 2.589615 1.476072 17 C 5.721307 5.707435 4.983699 3.826459 2.448057 18 C 6.284787 5.839823 5.305638 4.376428 2.812230 19 C 5.786392 4.939723 4.521241 3.907054 2.443114 20 C 4.862819 3.894014 3.188289 2.690084 1.466998 21 C 5.469254 4.784447 2.599319 1.466894 1.586826 22 C 6.605582 6.170811 3.887910 2.619224 2.680043 23 C 8.504976 8.403910 6.089593 4.792435 4.887687 24 C 8.791069 8.374715 6.050670 4.834429 4.713671 25 C 10.188431 9.645412 7.335977 6.189492 5.939053 26 C 11.279392 10.864644 8.501243 7.333364 7.179334 27 C 12.568911 12.057037 9.711736 8.584629 8.345211 28 C 12.871913 12.164252 9.905877 8.851972 8.464573 29 C 11.937192 11.096456 8.933234 7.938819 7.450326 30 C 10.574139 9.793356 7.604595 6.569385 6.121317 31 C 14.266611 13.500221 11.267445 10.246687 9.818379 32 H 1.080246 3.137529 4.463062 4.870431 5.410014 33 H 3.151429 1.079548 2.875801 4.061266 4.422972 34 H 5.108614 5.453567 4.159818 2.758244 2.217404 35 H 7.335350 6.886437 6.353189 5.387843 3.813738 36 H 5.941116 4.879595 2.757061 2.175030 2.211891 37 H 9.279945 9.328485 7.031351 5.733224 5.865845 38 H 11.216620 10.979253 8.587057 7.387907 7.377884 39 H 13.423200 12.993645 10.617184 9.476248 9.294458 40 H 12.358094 11.375190 9.327074 8.418804 7.829793 41 H 9.895072 8.986754 6.909274 5.948438 5.392994 42 H 4.146793 2.666875 1.086033 2.177916 2.916965 43 H 3.904104 3.176369 1.092792 2.119450 3.567899 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412412 1.445837 0.000000 19 C 2.785151 2.390179 1.354041 0.000000 20 C 2.439423 2.727580 2.345790 1.339292 0.000000 21 C 2.639319 3.742489 4.076559 3.661200 2.644265 22 C 3.098887 4.148753 4.668484 4.602321 3.857255 23 C 4.749265 5.610012 6.343187 6.641941 6.123331 24 C 4.811345 5.548189 5.976771 6.152775 5.719958 25 C 6.043900 6.595098 6.831715 7.030198 6.759818 26 C 7.158975 7.710052 8.056094 8.351583 8.087628 27 C 8.345595 8.784766 8.996422 9.293289 9.131856 28 C 8.575542 8.896630 8.881437 9.097913 9.044187 29 C 7.679629 7.960060 7.796285 7.909327 7.886440 30 C 6.373161 6.759094 6.695628 6.785992 6.656893 31 C 9.930457 10.174817 10.074185 10.294184 10.315540 32 H 5.543388 6.167358 6.856804 6.517619 5.702938 33 H 5.509767 6.108169 5.995252 4.913998 3.917849 34 H 1.082046 2.112297 3.396599 3.867122 3.430179 35 H 3.310423 2.180536 1.088826 2.160923 3.326601 36 H 3.477925 4.396264 4.395655 3.717423 2.708332 37 H 5.579905 6.385939 7.206061 7.610294 7.134838 38 H 7.260404 7.901170 8.426767 8.776863 8.433038 39 H 9.229841 9.678622 9.961157 10.309120 10.139785 40 H 8.138616 8.315366 7.965032 8.001584 8.075247 41 H 5.783170 6.129656 5.911706 5.876371 5.767257 42 H 4.309686 5.251579 5.279825 4.283504 2.976619 43 H 4.675603 5.871666 6.293830 5.559917 4.225004 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889192 2.423790 0.000000 24 C 3.612455 2.217093 1.367520 0.000000 25 C 4.864773 3.588823 2.539608 1.475931 0.000000 26 C 6.094313 4.721409 3.027939 2.508401 1.400688 27 C 7.280006 5.974044 4.409329 3.779564 2.421929 28 C 7.451488 6.309360 5.209206 4.270195 2.794393 29 C 6.492204 5.521670 4.950921 3.765441 2.422108 30 C 5.132518 4.136827 3.768963 2.486358 1.400123 31 C 8.829323 7.726976 6.619982 5.705065 4.229277 32 H 6.294349 7.318606 9.048184 9.453369 10.878670 33 H 5.001450 6.454810 8.791489 8.601579 9.777462 34 H 2.953051 3.062715 4.298887 4.663944 5.988912 35 H 4.927754 5.331551 6.760966 6.310205 6.976992 36 H 1.085129 2.130264 4.480421 3.913904 4.952761 37 H 4.931727 3.482767 1.080097 2.211502 2.943675 38 H 6.289408 4.841079 2.736518 2.738305 2.162891 39 H 8.220891 6.865405 5.070143 4.653109 3.404465 40 H 6.952866 6.157239 5.890368 4.632796 3.404772 41 H 4.483764 3.744058 4.036219 2.679314 2.147791 42 H 2.759094 4.154199 6.485949 6.218739 7.372072 43 H 3.083904 4.120970 6.096755 6.160439 7.451908 26 27 28 29 30 26 C 0.000000 27 C 1.385422 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788621 2.426198 1.399286 0.000000 30 C 2.413389 2.788300 2.407810 1.385971 0.000000 31 C 3.719573 2.453670 1.434885 2.453926 3.720035 32 H 11.912161 13.227291 13.597852 12.712699 11.340422 33 H 11.050107 12.174242 12.167037 11.030477 9.782607 34 H 6.959410 8.219017 8.623171 7.872159 6.547011 35 H 8.154228 8.974343 8.768102 7.693322 6.725150 36 H 6.256174 7.325969 7.326949 6.256418 4.968629 37 H 2.921722 4.252078 5.282756 5.304650 4.305326 38 H 1.084236 2.130906 3.384550 3.872699 3.402243 39 H 2.146557 1.083912 2.157727 3.408185 3.872198 40 H 3.872652 3.408347 2.157133 1.084037 2.147401 41 H 3.392902 3.871564 3.392106 2.144328 1.083297 42 H 8.614274 9.736298 9.782243 8.714137 7.446156 43 H 8.520833 9.748892 10.031626 9.148186 7.830328 31 32 33 34 35 31 C 0.000000 32 H 15.005002 0.000000 33 H 13.455253 4.167122 0.000000 34 H 10.009573 5.501814 6.079036 0.000000 35 H 9.870709 7.869025 6.989210 4.191391 0.000000 36 H 8.644662 6.864019 4.862331 3.962494 5.183456 37 H 6.622099 9.745020 9.769937 5.003791 7.564218 38 H 4.582543 11.781036 11.258044 6.901335 8.593620 39 H 2.675727 14.044684 13.147231 9.022798 9.925837 40 H 2.676287 13.174599 11.215492 8.455064 7.784966 41 H 4.595491 10.705772 8.909637 6.112575 5.972362 42 H 11.090576 5.195906 2.573469 4.785734 6.274823 43 H 11.396038 4.810478 3.531413 4.753202 7.328260 36 37 38 39 40 36 H 0.000000 37 H 5.552366 0.000000 38 H 6.593959 2.277285 0.000000 39 H 8.315420 4.704870 2.453475 0.000000 40 H 6.587070 6.322526 4.956702 4.303558 0.000000 41 H 4.190354 4.777892 4.296508 4.955465 2.475091 42 H 2.491912 7.491276 8.827039 10.691336 8.992894 43 H 3.229375 6.972509 8.523843 10.600404 9.605165 41 42 43 41 H 0.000000 42 H 6.652715 0.000000 43 H 7.230771 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258365 0.0643743 0.0619957 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2756756818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2415225347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3248 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464440 A.U. after 11 cycles NFock= 11 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 0.000022819 -0.000000813 -0.000017345 2 9 -0.000003515 -0.000002769 -0.000001506 3 9 0.000000913 0.000001832 -0.000000918 4 8 0.000005702 -0.000000740 -0.000005553 5 1 -0.000000503 0.000002722 0.000001170 6 7 -0.000000540 0.000001963 -0.000001049 7 7 -0.000003442 0.000005311 -0.000001382 8 7 0.000002550 -0.000000956 -0.000000999 9 7 -0.000004102 -0.000007187 -0.000001597 10 7 -0.008295392 0.011922192 0.026486772 11 6 0.000000708 0.000002067 -0.000000400 12 6 0.000003732 -0.000001112 0.000000744 13 6 -0.000000146 -0.000000259 0.000004131 14 6 -0.000010676 -0.000000372 -0.000008611 15 6 -0.000002966 0.000015951 0.000007743 16 6 0.000003729 -0.000001123 -0.000002883 17 6 0.000002489 0.000001561 -0.000000242 18 6 -0.000002883 -0.000002903 -0.000000655 19 6 -0.000001925 0.000004157 -0.000001018 20 6 -0.000002394 -0.000007278 0.000000269 21 6 0.000010449 -0.000011606 0.000000552 22 6 -0.000002846 -0.000015070 -0.000022768 23 6 -0.000001968 0.000018697 0.000003843 24 6 -0.000004103 -0.000023244 -0.000006992 25 6 -0.000019280 0.000030197 0.000066319 26 6 0.000054830 -0.000000155 -0.000112856 27 6 0.000038515 0.000321765 0.000048317 28 6 0.000205802 -0.000292450 -0.000654145 29 6 -0.000129315 -0.000200355 0.000232798 30 6 0.000006334 -0.000086973 -0.000085273 31 6 0.008116601 -0.011670865 -0.025919975 32 1 0.000000994 0.000001387 -0.000000190 33 1 -0.000000593 0.000002256 0.000000064 34 1 0.000000039 0.000000041 0.000004817 35 1 -0.000001837 -0.000001278 0.000001061 36 1 0.000007166 -0.000004862 0.000000048 37 1 0.000001062 0.000002744 -0.000000259 38 1 0.000006718 -0.000010757 -0.000014438 39 1 -0.000003219 -0.000005050 0.000009344 40 1 -0.000001431 0.000008678 0.000004941 41 1 0.000002816 -0.000006760 -0.000011294 42 1 -0.000005520 0.000005109 -0.000002700 43 1 0.000004629 0.000006307 0.000002115 ------------------------------------------------------------------- Cartesian Forces: Max 0.026486772 RMS 0.003722184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208031 RMS 0.001967025 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 -- RFO/linear search Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329687 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99867 0.00000 0.00000 0.00001 0.00001 2.99867 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A7 2.27728 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00024 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92392 0.00001 0.00000 0.00001 0.00001 1.92393 A16 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00358 0.00000 0.00000 0.00000 0.00000 2.00358 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A25 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A26 2.02322 0.00000 0.00000 0.00000 0.00000 2.02322 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A30 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02665 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12871 0.00000 0.00000 0.00000 0.00000 2.12871 A47 1.92577 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A48 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19519 0.00001 0.00000 0.00002 0.00002 2.19521 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24926 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11815 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13236 -0.00000 0.00000 -0.00000 -0.00000 3.13236 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12362 -0.00000 0.00000 -0.00000 -0.00000 3.12362 D5 -0.84853 -0.00000 0.00000 -0.00000 -0.00000 -0.84853 D6 1.67867 -0.00000 0.00000 -0.00000 -0.00000 1.67867 D7 2.90058 0.00000 0.00000 0.00000 0.00000 2.90058 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D18 -3.11915 0.00000 0.00000 0.00000 0.00000 -3.11915 D19 0.02079 0.00000 0.00000 0.00000 0.00000 0.02079 D20 -0.84247 0.00000 0.00000 0.00001 0.00001 -0.84247 D21 -2.99692 0.00000 0.00000 0.00001 0.00001 -2.99692 D22 1.21335 0.00000 0.00000 0.00001 0.00001 1.21336 D23 2.27015 0.00000 0.00000 0.00000 0.00000 2.27015 D24 0.11570 0.00000 0.00000 0.00001 0.00001 0.11570 D25 -1.95722 0.00000 0.00000 0.00001 0.00001 -1.95721 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D30 1.17847 -0.00000 0.00000 -0.00000 -0.00000 1.17847 D31 -1.30552 -0.00000 0.00000 -0.00000 -0.00000 -1.30552 D32 -2.61148 -0.00000 0.00000 -0.00000 -0.00000 -2.61148 D33 -2.99302 -0.00000 0.00000 -0.00000 -0.00000 -2.99302 D34 0.80617 -0.00000 0.00000 -0.00000 -0.00000 0.80617 D35 -0.49979 -0.00000 0.00000 -0.00000 -0.00000 -0.49979 D36 -0.89592 -0.00000 0.00000 -0.00000 -0.00000 -0.89592 D37 2.90327 -0.00000 0.00000 -0.00000 -0.00000 2.90327 D38 1.59731 -0.00000 0.00000 -0.00000 -0.00000 1.59731 D39 -0.03288 0.00000 0.00000 0.00001 0.00001 -0.03288 D40 -2.58410 0.00000 0.00000 0.00001 0.00001 -2.58409 D41 2.44138 0.00000 0.00000 0.00000 0.00000 2.44139 D42 -0.10983 0.00000 0.00000 0.00001 0.00001 -0.10983 D43 0.08214 -0.00000 0.00000 -0.00000 -0.00000 0.08214 D44 2.67902 -0.00000 0.00000 -0.00000 -0.00000 2.67902 D45 -2.39980 -0.00000 0.00000 -0.00000 -0.00000 -2.39981 D46 0.19708 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87286 0.00000 0.00000 0.00000 0.00000 -2.87285 D48 0.28476 0.00000 0.00000 0.00001 0.00001 0.28476 D49 -0.25167 -0.00000 0.00000 -0.00000 -0.00000 -0.25167 D50 2.90595 0.00000 0.00000 0.00000 0.00000 2.90595 D51 2.31281 0.00000 0.00000 0.00000 0.00000 2.31281 D52 -0.81276 0.00000 0.00000 0.00000 0.00000 -0.81276 D53 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D54 3.06254 -0.00000 0.00000 -0.00000 -0.00000 3.06254 D55 -2.55517 0.00000 0.00000 0.00000 0.00000 -2.55517 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28066 -0.00000 0.00000 -0.00000 -0.00000 2.28066 D62 -0.05609 0.00000 0.00000 0.00000 0.00000 -0.05609 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02930 -0.00000 0.00000 -0.00000 -0.00000 -0.02930 D66 2.91806 -0.00000 0.00000 -0.00000 -0.00000 2.91806 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45769 0.00000 0.00000 0.00000 0.00000 0.45769 D69 0.48159 -0.00000 0.00000 -0.00000 -0.00000 0.48159 D70 -2.49321 0.00000 0.00000 0.00000 0.00000 -2.49321 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71498 -0.00000 0.00000 -0.00000 -0.00000 2.71498 D73 2.79697 -0.00000 0.00000 -0.00000 -0.00000 2.79697 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05431 0.00001 0.00000 0.00001 0.00001 -0.05429 D76 3.07067 0.00001 0.00000 0.00001 0.00001 3.07068 D77 1.28297 0.00001 0.00000 0.00002 0.00002 1.28299 D78 -1.87524 0.00001 0.00000 0.00002 0.00002 -1.87522 D79 -2.67201 0.00001 0.00000 0.00001 0.00001 -2.67199 D80 0.45297 0.00001 0.00000 0.00001 0.00001 0.45298 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D83 -3.12269 0.00000 0.00000 0.00000 0.00000 -3.12268 D84 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D85 -2.95874 0.00001 0.00000 0.00002 0.00002 -2.95873 D86 0.18346 0.00001 0.00000 0.00002 0.00002 0.18348 D87 0.19305 0.00001 0.00000 0.00002 0.00002 0.19306 D88 -2.94794 0.00001 0.00000 0.00002 0.00002 -2.94792 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02126 0.00000 0.00000 0.00000 0.00000 0.02126 D91 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D92 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12094 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12519 -0.00000 0.00000 -0.00000 -0.00000 3.12519 D100 -0.01040 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724899 5.242067 7.313163 2 9 0 -1.079834 8.009814 3.878208 3 9 0 3.941857 9.709602 4.071887 4 8 0 3.115431 5.632534 4.850920 5 1 0 3.284357 5.417873 3.911814 6 7 0 5.204192 7.490539 0.928653 7 7 0 4.350718 6.050476 2.435085 8 7 0 4.957262 7.086163 3.063131 9 7 0 2.066767 7.504921 8.474205 10 7 0 -0.538999 9.415947 15.389672 11 6 0 4.522811 6.341971 1.158285 12 6 0 5.455083 7.931978 2.150594 13 6 0 4.961176 7.155220 4.514412 14 6 0 3.563111 6.916564 5.055069 15 6 0 2.448984 8.029796 4.954650 16 6 0 1.092744 7.556573 4.614862 17 6 0 0.153412 8.430607 4.204528 18 6 0 0.393757 9.849520 4.343674 19 6 0 1.682947 10.263217 4.327090 20 6 0 2.691266 9.393698 4.471799 21 6 0 3.118222 7.538403 6.306937 22 6 0 2.337068 6.872188 7.369214 23 6 0 1.065219 5.466222 8.879325 24 6 0 1.345271 6.720634 9.346358 25 6 0 0.942816 7.281962 10.650760 26 6 0 0.402535 6.471884 11.657525 27 6 0 0.018756 7.014118 12.873412 28 6 0 0.177606 8.386040 13.101192 29 6 0 0.722735 9.205196 12.106579 30 6 0 1.100887 8.651737 10.893367 31 6 0 -0.216453 8.952475 14.359916 32 1 0 4.143918 5.702786 0.374184 33 1 0 5.979706 8.837371 2.416036 34 1 0 0.857282 6.505023 4.712957 35 1 0 -0.447496 10.486856 4.611329 36 1 0 3.762828 8.311886 6.711551 37 1 0 0.507257 4.674099 9.356636 38 1 0 0.287318 5.405009 11.502314 39 1 0 -0.397376 6.379569 13.647405 40 1 0 0.846418 10.267263 12.285108 41 1 0 1.523306 9.280090 10.118590 42 1 0 5.360875 8.121076 4.809082 43 1 0 5.604360 6.365033 4.909524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227415 0.000000 3 F 5.948079 5.305108 0.000000 4 O 2.854590 4.919133 4.232299 0.000000 5 H 3.745930 5.075967 4.344751 0.978026 0.000000 6 N 7.610720 6.961213 4.049401 4.816563 4.108644 7 N 5.598580 5.950840 4.029328 2.745336 1.928222 8 N 5.649038 6.161493 2.988489 2.949842 2.510391 9 N 2.566204 5.592782 5.268490 4.211143 5.162723 10 N 9.368912 11.609631 12.176066 11.778555 12.741424 11 C 6.849863 6.447427 4.490827 4.014919 3.157475 12 C 6.913900 6.759870 3.023436 4.248903 3.759611 13 C 4.686859 6.134239 2.785625 2.416316 2.488618 14 C 3.358861 4.912956 2.985156 1.375073 1.905468 15 C 3.722676 3.689401 2.414475 2.490337 2.933854 16 C 3.610732 2.338414 3.612174 2.801591 3.141892 17 C 4.722284 1.343297 4.000718 4.125602 4.354889 18 C 5.640783 2.402634 3.561244 5.044579 5.308631 19 C 5.842118 3.593366 2.339721 4.875410 5.119992 20 C 5.122817 4.060626 1.350446 3.803945 4.058635 21 C 2.868274 4.872846 3.223031 2.398402 3.203258 22 C 1.742179 5.015629 4.636662 2.912798 3.868592 23 C 1.714143 6.006853 7.028000 4.523171 5.440871 24 C 2.542471 6.119132 6.595167 4.952412 5.915362 25 C 3.989032 7.105515 7.626877 6.409290 7.373671 26 C 4.704740 8.067244 8.975050 7.375241 8.331379 27 C 6.080087 9.116579 10.006158 8.709681 9.670697 28 C 6.766089 9.315908 9.871664 9.180392 10.144288 29 C 6.299807 8.507896 8.670263 8.434068 9.384024 30 C 4.983282 7.374284 7.464769 7.048768 7.997968 31 C 8.197116 10.559368 11.122425 10.608698 11.572032 32 H 7.362971 6.699862 5.456044 4.593897 3.651691 33 H 7.416970 7.256714 2.766850 4.940011 4.603827 34 H 3.018093 2.591065 4.493874 2.424770 2.777484 35 H 6.287051 2.659522 4.490161 6.026299 6.333295 36 H 3.733481 5.618760 2.992238 3.325658 4.054969 37 H 2.445613 6.607498 8.067301 5.293642 6.157238 38 H 4.431949 8.171971 9.332546 7.231253 8.160765 39 H 6.776473 9.927773 11.027630 9.501370 10.452835 40 H 7.123522 8.915296 8.794870 9.049656 9.978586 41 H 4.921045 6.879848 6.526598 6.602110 7.519447 42 H 5.270620 6.508582 2.253993 3.352105 3.524815 43 H 4.699867 6.960414 3.827753 2.595141 2.697212 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171842 6.618370 6.148987 0.000000 10 N 15.678409 14.249809 13.695999 7.633198 0.000000 11 C 1.355071 1.320910 2.090696 7.804313 15.414397 12 C 1.323236 2.200138 1.340132 7.186872 14.608367 13 C 3.609593 2.432430 1.452929 4.917302 12.394922 14 C 4.477712 2.869625 2.437260 3.778320 11.396414 15 C 4.908220 3.725924 3.280206 3.578945 10.942538 16 C 5.522364 4.199304 4.190901 3.980693 11.055152 17 C 6.093067 5.139390 5.117352 4.769483 11.249790 18 C 6.353538 5.808011 5.486484 5.035613 11.093787 19 C 5.624613 5.333279 4.734173 4.995406 11.315284 20 C 4.742435 4.251954 3.527577 4.469534 11.385740 21 C 5.768839 4.327148 3.756177 2.409093 9.969780 22 C 7.076975 5.392182 5.045151 1.301699 8.892144 23 C 9.189240 7.257002 7.183336 2.307274 7.781932 24 C 9.292027 7.566209 7.256654 1.377066 6.880177 25 C 10.617070 8.979290 8.586397 2.459749 5.404347 26 C 11.798400 10.040873 9.746101 3.737694 4.845917 27 C 13.030463 11.342538 10.983425 4.877320 3.522987 28 C 13.199969 11.689121 11.193635 5.074870 2.609861 29 C 12.164273 10.800570 10.208108 4.229834 3.523505 30 C 10.838865 9.427114 8.867651 2.846129 4.846649 31 C 14.557454 13.095123 12.564546 6.476890 1.174410 32 H 2.151203 2.100231 3.131405 8.554098 16.161132 33 H 2.151206 3.228118 2.128580 7.334026 14.530778 34 H 5.847036 4.195166 4.457520 4.075492 11.154161 35 H 7.381165 6.887696 6.570619 5.489560 10.831800 36 H 6.016150 4.873167 4.029894 2.575804 9.748561 37 H 10.051091 8.035825 8.076435 3.350270 7.744501 38 H 11.845986 9.957032 9.790529 4.092128 5.646413 39 H 13.941968 12.180674 11.882688 5.839556 3.503590 40 H 12.476757 11.273170 10.585995 4.862383 3.504631 41 H 10.060136 8.801187 8.147691 2.480035 5.661790 42 H 3.934445 3.308121 2.069371 4.966278 12.183353 43 H 4.156228 2.791668 2.085170 5.149841 12.525272 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480967 2.536718 0.000000 14 C 4.054147 3.612008 1.517844 0.000000 15 C 4.643480 4.112048 2.696257 1.578180 0.000000 16 C 5.018820 5.024296 3.890494 2.589616 1.476070 17 C 5.721333 5.707451 4.983697 3.826460 2.448057 18 C 6.284799 5.839827 5.305631 4.376428 2.812231 19 C 5.786391 4.939718 4.521230 3.907052 2.443115 20 C 4.862815 3.894008 3.188274 2.690077 1.466995 21 C 5.469273 4.784455 2.599318 1.466896 1.586829 22 C 6.605622 6.170832 3.887922 2.619240 2.680056 23 C 8.505077 8.403968 6.089635 4.792482 4.887718 24 C 8.791171 8.374779 6.050730 4.834497 4.713722 25 C 10.188573 9.645511 7.336078 6.189605 5.939146 26 C 11.279521 10.864707 8.501307 7.333444 7.179385 27 C 12.569109 12.057153 9.711864 8.584780 8.345321 28 C 12.872143 12.164437 9.906071 8.852181 8.464762 29 C 11.937495 11.096749 8.933520 7.939104 7.450610 30 C 10.574328 9.793526 7.604765 6.569558 6.121480 31 C 14.267391 13.500937 11.268182 10.247450 9.819110 32 H 1.080246 3.137529 4.463067 4.870450 5.410033 33 H 3.151428 1.079548 2.875799 4.061272 4.422979 34 H 5.108659 5.453594 4.159823 2.758246 2.217400 35 H 7.335362 6.886440 6.353182 5.387844 3.813739 36 H 5.941121 4.879589 2.757052 2.175028 2.211891 37 H 9.280056 9.328548 7.031393 5.733269 5.865874 38 H 11.216784 10.979346 8.587139 7.388002 7.377954 39 H 13.423405 12.993765 10.617310 9.476395 9.294568 40 H 12.358398 11.375488 9.327366 8.419090 7.830076 41 H 9.895284 8.986948 6.909474 5.948639 5.393179 42 H 4.146793 2.666870 1.086033 2.177915 2.916956 43 H 3.904110 3.176366 1.092792 2.119450 3.567895 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412412 1.445837 0.000000 19 C 2.785152 2.390180 1.354042 0.000000 20 C 2.439419 2.727578 2.345791 1.339295 0.000000 21 C 2.639320 3.742493 4.076564 3.661205 2.644266 22 C 3.098900 4.148766 4.668497 4.602333 3.857263 23 C 4.749313 5.610053 6.343209 6.641957 6.123347 24 C 4.811405 5.548238 5.976801 6.152801 5.719991 25 C 6.044001 6.595183 6.831776 7.030254 6.759886 26 C 7.159053 7.710111 8.056111 8.351583 8.087642 27 C 8.345738 8.784880 8.996475 9.293320 9.131911 28 C 8.575738 8.896808 8.881589 9.098061 9.044351 29 C 7.679889 7.960310 7.796543 7.909607 7.886731 30 C 6.373309 6.759228 6.695759 6.786137 6.657052 31 C 9.931194 10.175512 10.074828 10.294823 10.316219 32 H 5.543424 6.167389 6.856819 6.517620 5.702936 33 H 5.509780 6.108180 5.995253 4.913990 3.917843 34 H 1.082046 2.112298 3.396599 3.867122 3.430175 35 H 3.310423 2.180536 1.088826 2.160924 3.326603 36 H 3.477924 4.396265 4.395657 3.717425 2.708330 37 H 5.579953 6.385982 7.206085 7.610310 7.134854 38 H 7.260505 7.901256 8.426811 8.776890 8.433074 39 H 9.229986 9.678742 9.961219 10.309159 10.139844 40 H 8.138869 8.315608 7.965287 8.001866 8.075542 41 H 5.783330 6.129792 5.911834 5.876521 5.767433 42 H 4.309678 5.251568 5.279809 4.283484 2.976598 43 H 4.675605 5.871666 6.293824 5.559905 4.224989 21 22 23 24 25 21 C 0.000000 22 C 1.477320 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612503 2.217144 1.367516 0.000000 25 C 4.864868 3.588927 2.539661 1.475982 0.000000 26 C 6.094358 4.721470 3.028020 2.508410 1.400609 27 C 7.280120 5.974187 4.409512 3.779667 2.421943 28 C 7.451685 6.309564 5.209353 4.270339 2.794486 29 C 6.492488 5.521923 4.951000 3.765557 2.422123 30 C 5.132688 4.136979 3.768972 2.486387 1.400046 31 C 8.830069 7.727741 6.620690 5.705775 4.229937 32 H 6.294371 7.318651 9.048302 9.453483 10.878826 33 H 5.001452 6.454822 8.791526 8.601623 9.777537 34 H 2.953049 3.062724 4.298949 4.664013 5.989027 35 H 4.927758 5.331561 6.760980 6.310224 6.977036 36 H 1.085130 2.130268 4.480418 3.913933 4.952834 37 H 4.931738 3.482765 1.080095 2.211488 2.943707 38 H 6.289461 4.841137 2.736594 2.738299 2.162816 39 H 8.220997 6.865533 5.070304 4.653188 3.404455 40 H 6.953150 6.157482 5.890436 4.632891 3.404763 41 H 4.483963 3.744231 4.036237 2.679337 2.147717 42 H 2.759089 4.154203 6.485968 6.218776 7.372146 43 H 3.083901 4.120980 6.096801 6.160502 7.452016 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788400 2.425786 1.399084 0.000000 30 C 2.413171 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454027 1.435451 2.454276 3.720591 32 H 11.912315 13.227519 13.598096 12.713004 11.340616 33 H 11.050135 12.174312 12.167195 11.030760 9.782764 34 H 6.959520 8.219204 8.623379 7.872400 6.547151 35 H 8.154228 8.974369 8.768235 7.693560 6.725262 36 H 6.256183 7.326036 7.327129 6.256716 4.968803 37 H 2.921829 4.252297 5.282885 5.304663 4.305292 38 H 1.084245 2.131025 3.384523 3.872486 3.402052 39 H 2.146626 1.083921 2.157517 3.407780 3.871986 40 H 3.872440 3.407943 2.156919 1.084046 2.147469 41 H 3.392708 3.871349 3.392072 2.144441 1.083302 42 H 8.614298 9.736375 9.782411 8.714420 7.446315 43 H 8.520911 9.749041 10.031827 9.148464 7.830496 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.455925 4.167121 0.000000 34 H 10.010332 5.501865 6.079056 0.000000 35 H 9.871304 7.869041 6.989208 4.191391 0.000000 36 H 8.645375 6.864027 4.862318 3.962491 5.183459 37 H 6.622769 9.745150 9.769977 5.003854 7.564233 38 H 4.583034 11.781227 11.258101 6.901467 8.593648 39 H 2.675865 14.044921 13.147305 9.022986 9.925875 40 H 2.676413 13.174904 11.215785 8.455296 7.785199 41 H 4.595971 10.705987 8.909817 6.112728 5.972459 42 H 11.091269 5.195906 2.573461 4.785731 6.274806 43 H 11.396782 4.810486 3.531405 4.753209 7.328254 36 37 38 39 40 36 H 0.000000 37 H 5.552361 0.000000 38 H 6.593975 2.277396 0.000000 39 H 8.315480 4.705070 2.453567 0.000000 40 H 6.587373 6.322535 4.956498 4.303143 0.000000 41 H 4.190559 4.777873 4.296348 4.955258 2.475175 42 H 2.491897 7.491295 8.827080 10.691410 8.993186 43 H 3.229363 6.972555 8.523934 10.600548 9.605449 41 42 43 41 H 0.000000 42 H 6.652903 0.000000 43 H 7.230970 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257549 0.0643173 0.0619431 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4043616573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3702187453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2317 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3233 3107. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452169 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004410 -0.000006532 0.000027321 2 9 0.000003576 -0.000000499 0.000000652 3 9 -0.000003967 -0.000000097 -0.000000069 4 8 0.000001236 0.000000596 0.000003247 5 1 -0.000000280 0.000000127 -0.000002518 6 7 0.000000039 0.000002346 0.000001020 7 7 -0.000005201 0.000003886 0.000000681 8 7 0.000000321 -0.000000814 0.000001097 9 7 -0.000004583 0.000011726 -0.000002711 10 7 0.009146231 -0.013150241 -0.029210193 11 6 0.000000152 0.000001297 0.000000170 12 6 0.000004482 0.000000479 -0.000000443 13 6 0.000003634 -0.000000760 0.000003641 14 6 -0.000012128 -0.000000587 -0.000016938 15 6 0.000001125 0.000006309 0.000018268 16 6 -0.000002391 -0.000002831 -0.000002139 17 6 -0.000002059 -0.000004402 -0.000003028 18 6 -0.000000914 0.000002871 -0.000000241 19 6 -0.000001710 -0.000007138 -0.000001518 20 6 0.000001077 0.000009422 -0.000001370 21 6 0.000008860 -0.000004243 0.000001905 22 6 -0.000007261 0.000024084 0.000022077 23 6 -0.000005933 -0.000018174 -0.000009614 24 6 0.000010257 0.000022278 0.000009881 25 6 0.000017960 -0.000033868 -0.000074727 26 6 -0.000044915 -0.000005258 0.000130046 27 6 -0.000043551 -0.000357521 -0.000054013 28 6 -0.000227337 0.000319353 0.000721578 29 6 0.000141663 0.000218700 -0.000256270 30 6 -0.000023387 0.000097103 0.000088260 31 6 -0.008952147 0.012865484 0.028585680 32 1 0.000000982 0.000001389 -0.000000027 33 1 -0.000000535 0.000002257 -0.000000119 34 1 -0.000001138 -0.000000171 0.000002440 35 1 -0.000001046 -0.000002018 0.000001893 36 1 0.000006054 -0.000006536 0.000002816 37 1 -0.000000298 -0.000003947 -0.000000888 38 1 -0.000002246 0.000008780 0.000016385 39 1 0.000005831 0.000001809 -0.000010064 40 1 -0.000001864 -0.000011588 -0.000005253 41 1 -0.000003646 0.000006081 0.000013110 42 1 -0.000005042 0.000004347 -0.000002452 43 1 0.000004510 0.000006501 0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.029210193 RMS 0.004104838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313520 RMS 0.002169241 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 -- RFO/linear search Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329774 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99867 -0.00001 0.00000 -0.00001 -0.00001 2.99866 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55428 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92393 -0.00001 0.00000 -0.00001 -0.00001 1.92392 A16 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00358 -0.00000 0.00000 -0.00000 -0.00000 2.00358 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11375 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A26 2.02322 -0.00000 0.00000 -0.00001 -0.00001 2.02322 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07648 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A30 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12871 -0.00001 0.00000 -0.00001 -0.00001 2.12871 A47 1.92576 0.00000 0.00000 0.00000 0.00000 1.92577 A48 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19521 -0.00001 0.00000 -0.00002 -0.00002 2.19519 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24926 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13236 -0.00000 0.00000 -0.00000 -0.00000 3.13236 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12362 -0.00000 0.00000 -0.00000 -0.00000 3.12362 D5 -0.84853 -0.00000 0.00000 -0.00000 -0.00000 -0.84853 D6 1.67867 0.00000 0.00000 0.00000 0.00000 1.67867 D7 2.90058 -0.00000 0.00000 -0.00000 -0.00000 2.90057 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11915 0.00000 0.00000 0.00000 0.00000 -3.11915 D19 0.02079 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84247 0.00000 0.00000 0.00001 0.00001 -0.84246 D21 -2.99692 0.00000 0.00000 0.00001 0.00001 -2.99691 D22 1.21336 0.00000 0.00000 0.00001 0.00001 1.21336 D23 2.27015 0.00000 0.00000 0.00001 0.00001 2.27016 D24 0.11570 0.00000 0.00000 0.00001 0.00001 0.11571 D25 -1.95721 0.00000 0.00000 0.00000 0.00000 -1.95721 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D30 1.17847 -0.00000 0.00000 -0.00000 -0.00000 1.17847 D31 -1.30552 -0.00000 0.00000 -0.00000 -0.00000 -1.30552 D32 -2.61148 -0.00000 0.00000 -0.00000 -0.00000 -2.61149 D33 -2.99302 -0.00000 0.00000 -0.00000 -0.00000 -2.99302 D34 0.80617 -0.00000 0.00000 -0.00000 -0.00000 0.80617 D35 -0.49979 -0.00000 0.00000 -0.00000 -0.00000 -0.49979 D36 -0.89592 -0.00000 0.00000 -0.00000 -0.00000 -0.89593 D37 2.90327 -0.00000 0.00000 -0.00000 -0.00000 2.90326 D38 1.59731 -0.00000 0.00000 -0.00000 -0.00000 1.59730 D39 -0.03288 -0.00000 0.00000 -0.00000 -0.00000 -0.03288 D40 -2.58409 -0.00000 0.00000 -0.00000 -0.00000 -2.58410 D41 2.44139 0.00000 0.00000 0.00000 0.00000 2.44139 D42 -0.10983 0.00000 0.00000 0.00000 0.00000 -0.10982 D43 0.08214 -0.00000 0.00000 -0.00000 -0.00000 0.08214 D44 2.67902 -0.00000 0.00000 -0.00000 -0.00000 2.67902 D45 -2.39981 -0.00000 0.00000 -0.00000 -0.00000 -2.39981 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87285 -0.00000 0.00000 -0.00000 -0.00000 -2.87285 D48 0.28476 0.00000 0.00000 0.00000 0.00000 0.28476 D49 -0.25167 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90595 0.00000 0.00000 0.00000 0.00000 2.90595 D51 2.31281 0.00000 0.00000 0.00000 0.00000 2.31282 D52 -0.81276 0.00000 0.00000 0.00000 0.00000 -0.81275 D53 0.01616 -0.00000 0.00000 -0.00000 -0.00000 0.01616 D54 3.06254 -0.00000 0.00000 -0.00000 -0.00000 3.06253 D55 -2.55517 0.00000 0.00000 0.00000 0.00000 -2.55517 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57429 0.00000 0.00000 0.00000 0.00000 -2.57429 D61 2.28066 0.00000 0.00000 0.00001 0.00001 2.28066 D62 -0.05609 0.00000 0.00000 0.00000 0.00000 -0.05609 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02930 -0.00000 0.00000 -0.00000 -0.00000 -0.02930 D66 2.91806 -0.00000 0.00000 -0.00000 -0.00000 2.91806 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45769 0.00000 0.00000 0.00000 0.00000 0.45769 D69 0.48159 0.00000 0.00000 0.00000 0.00000 0.48159 D70 -2.49321 0.00000 0.00000 0.00000 0.00000 -2.49321 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71498 -0.00000 0.00000 -0.00000 -0.00000 2.71498 D73 2.79697 -0.00000 0.00000 -0.00000 -0.00000 2.79697 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05429 0.00001 0.00000 0.00002 0.00002 -0.05428 D76 3.07068 0.00001 0.00000 0.00002 0.00002 3.07070 D77 1.28299 0.00001 0.00000 0.00001 0.00001 1.28300 D78 -1.87522 0.00001 0.00000 0.00001 0.00001 -1.87521 D79 -2.67199 0.00001 0.00000 0.00001 0.00001 -2.67198 D80 0.45298 0.00001 0.00000 0.00001 0.00001 0.45300 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D83 -3.12268 0.00000 0.00000 0.00000 0.00000 -3.12268 D84 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D85 -2.95873 0.00001 0.00000 0.00001 0.00001 -2.95872 D86 0.18348 0.00001 0.00000 0.00001 0.00001 0.18349 D87 0.19306 0.00001 0.00000 0.00001 0.00001 0.19307 D88 -2.94792 0.00001 0.00000 0.00001 0.00001 -2.94791 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02126 0.00000 0.00000 0.00000 0.00000 0.02126 D91 0.00876 0.00000 0.00000 0.00000 0.00000 0.00877 D92 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12093 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12519 0.00000 0.00000 0.00000 0.00000 3.12519 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00330 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044211 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724749 5.242381 7.313907 2 9 0 -1.080022 8.009934 3.878856 3 9 0 3.941678 9.709704 4.072344 4 8 0 3.115220 5.632690 4.851680 5 1 0 3.284129 5.417956 3.912586 6 7 0 5.203939 7.490360 0.929254 7 7 0 4.350464 6.050433 2.435815 8 7 0 4.957043 7.086156 3.063767 9 7 0 2.066607 7.505316 8.474807 10 7 0 -0.531747 9.406025 15.366276 11 6 0 4.522537 6.341824 1.158989 12 6 0 5.454865 7.931890 2.151154 13 6 0 4.960986 7.155323 4.515041 14 6 0 3.562924 6.916728 5.055730 15 6 0 2.448808 8.029968 4.955249 16 6 0 1.092558 7.556729 4.615512 17 6 0 0.153228 8.430740 4.205130 18 6 0 0.393586 9.849662 4.344173 19 6 0 1.682778 10.263347 4.327541 20 6 0 2.691093 9.393836 4.472297 21 6 0 3.118058 7.538662 6.307557 22 6 0 2.336908 6.872522 7.369875 23 6 0 1.065066 5.466604 8.880031 24 6 0 1.345119 6.721055 9.346972 25 6 0 0.942667 7.282438 10.651294 26 6 0 0.402373 6.472313 11.658125 27 6 0 0.018586 7.014502 12.873911 28 6 0 0.177464 8.386643 13.101564 29 6 0 0.722656 9.205906 12.106791 30 6 0 1.100760 8.652317 10.893739 31 6 0 -0.216452 8.952936 14.359752 32 1 0 4.143614 5.702587 0.374946 33 1 0 5.979514 8.837291 2.416515 34 1 0 0.857088 6.505188 4.713685 35 1 0 -0.447658 10.487022 4.611796 36 1 0 3.762676 8.312164 6.712115 37 1 0 0.507106 4.674505 9.357388 38 1 0 0.287189 5.405439 11.502952 39 1 0 -0.397533 6.379993 13.647932 40 1 0 0.846330 10.267980 12.285225 41 1 0 1.523174 9.280578 10.118892 42 1 0 5.360705 8.121194 4.809633 43 1 0 5.604164 6.365155 4.910203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227396 0.000000 3 F 5.948066 5.305104 0.000000 4 O 2.854525 4.919119 4.232309 0.000000 5 H 3.745862 5.075953 4.344766 0.978028 0.000000 6 N 7.610649 6.961198 4.049420 4.816545 4.108624 7 N 5.598492 5.950814 4.029341 2.745312 1.928198 8 N 5.648976 6.161485 2.988512 2.949832 2.510384 9 N 2.566209 5.592735 5.268482 4.211101 5.162683 10 N 9.341753 11.584926 12.151406 11.751390 12.714269 11 C 6.849775 6.447398 4.490840 4.014895 3.157449 12 C 6.913845 6.759866 3.023463 4.248894 3.759601 13 C 4.686815 6.134237 2.785648 2.416317 2.488623 14 C 3.358823 4.912950 2.985167 1.375074 1.905472 15 C 3.722656 3.689399 2.414477 2.490336 2.933856 16 C 3.610708 2.338410 3.612176 2.801583 3.141885 17 C 4.722267 1.343294 4.000717 4.125592 4.354881 18 C 5.640776 2.402632 3.561240 5.044573 5.308628 19 C 5.842109 3.593362 2.339717 4.875407 5.119992 20 C 5.122807 4.060624 1.350443 3.803950 4.058644 21 C 2.868267 4.872839 3.223035 2.398398 3.203258 22 C 1.742192 5.015608 4.636658 2.912775 3.868570 23 C 1.714118 6.006803 7.027990 4.523088 5.440783 24 C 2.542429 6.119053 6.595138 4.952317 5.915267 25 C 3.988938 7.105381 7.626813 6.409148 7.373529 26 C 4.704640 8.067143 8.975047 7.375107 8.331241 27 C 6.079888 9.116405 10.006116 8.709462 9.670475 28 C 6.765903 9.315660 9.871506 9.180156 10.144052 29 C 6.299638 8.507579 8.669963 8.433793 9.383747 30 C 4.983194 7.374080 7.464605 7.048594 7.997793 31 C 8.196365 10.558607 11.121759 10.607898 11.571233 32 H 7.362873 6.699822 5.456054 4.593869 3.651661 33 H 7.416931 7.256721 2.766884 4.940008 4.603822 34 H 3.018058 2.591061 4.493878 2.424759 2.777474 35 H 6.287051 2.659521 4.490156 6.026291 6.333290 36 H 3.733479 5.618756 2.992249 3.325658 4.054974 37 H 2.445598 6.607448 8.067292 5.293560 6.157146 38 H 4.431846 8.171872 9.332520 7.231101 8.160604 39 H 6.776290 9.927605 11.027585 9.501155 10.452613 40 H 7.123360 8.914967 8.794559 9.049385 9.978310 41 H 4.920935 6.879623 6.526413 6.601911 7.519246 42 H 5.270591 6.508586 2.254018 3.352107 3.524820 43 H 4.699817 6.960411 3.827777 2.595144 2.697219 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171808 6.618317 6.148958 0.000000 10 N 15.652332 14.222967 13.669687 7.606345 0.000000 11 C 1.355072 1.320910 2.090695 7.804262 15.387727 12 C 1.323236 2.200139 1.340132 7.186853 14.582594 13 C 3.609590 2.432426 1.452926 4.917284 12.368714 14 C 4.477699 2.869606 2.437251 3.778292 11.369710 15 C 4.908214 3.725909 3.280203 3.578914 10.916351 16 C 5.522351 4.199280 4.190895 3.980650 11.028925 17 C 6.093058 5.139370 5.117349 4.769442 11.224597 18 C 6.353540 5.807999 5.486488 5.035583 11.069771 19 C 5.624623 5.333274 4.734182 4.995385 11.291271 20 C 4.742444 4.251954 3.527588 4.469517 11.360706 21 C 5.768828 4.327128 3.756169 2.409074 9.943265 22 C 7.076947 5.392140 5.045128 1.301679 8.865115 23 C 9.189162 7.256901 7.183269 2.307301 7.755013 24 C 9.291948 7.566103 7.256581 1.377055 6.853008 25 C 10.616955 8.979143 8.586286 2.459677 5.377228 26 C 11.798310 10.040737 9.746016 3.737684 4.819713 27 C 13.030317 11.342329 10.983279 4.877233 3.497733 28 C 13.199769 11.688884 11.193437 5.074690 2.582836 29 C 12.163976 10.800267 10.207823 4.229599 3.498260 30 C 10.838690 9.426922 8.867483 2.845998 4.820450 31 C 14.556718 13.094331 12.563805 6.476151 1.147951 32 H 2.151204 2.100230 3.131404 8.554037 16.134264 33 H 2.151206 3.228119 2.128581 7.334024 14.505733 34 H 5.847016 4.195136 4.457509 4.075443 11.127508 35 H 7.381169 6.887684 6.570623 5.489531 10.808999 36 H 6.016152 4.873157 4.029895 2.575798 9.722814 37 H 10.051006 8.035717 8.076365 3.350296 7.718370 38 H 11.845860 9.956866 9.790413 4.092123 5.621443 39 H 13.941814 12.180462 11.882538 5.839483 3.482469 40 H 12.476458 11.272866 10.585710 4.862167 3.483525 41 H 10.059939 8.800970 8.147499 2.479897 5.636797 42 H 3.934446 3.308118 2.069371 4.966276 12.157899 43 H 4.156226 2.791668 2.085170 5.149824 12.499031 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480962 2.536717 0.000000 14 C 4.054129 3.612002 1.517844 0.000000 15 C 4.643466 4.112049 2.696261 1.578181 0.000000 16 C 5.018795 5.024294 3.890496 2.589614 1.476073 17 C 5.721312 5.707453 4.983700 3.826458 2.448058 18 C 6.284788 5.839840 5.305639 4.376428 2.812231 19 C 5.786389 4.939736 4.521241 3.907054 2.443113 20 C 4.862816 3.894025 3.188289 2.690084 1.466998 21 C 5.469254 4.784452 2.599317 1.466894 1.586825 22 C 6.605582 6.170815 3.887909 2.619224 2.680040 23 C 8.504975 8.403913 6.089589 4.792435 4.887687 24 C 8.791068 8.374720 6.050673 4.834429 4.713662 25 C 10.188429 9.645418 7.335983 6.189493 5.939039 26 C 11.279390 10.864646 8.501242 7.333363 7.179326 27 C 12.568909 12.057041 9.711738 8.584628 8.345199 28 C 12.871909 12.164261 9.905888 8.851974 8.464554 29 C 11.937187 11.096469 8.933253 7.938823 7.450300 30 C 10.574134 9.793367 7.604613 6.569389 6.121292 31 C 14.266607 13.500231 11.267458 10.246690 9.818358 32 H 1.080246 3.137529 4.463062 4.870429 5.410014 33 H 3.151429 1.079548 2.875800 4.061271 4.422988 34 H 5.108627 5.453586 4.159821 2.758244 2.217404 35 H 7.335352 6.886453 6.353189 5.387843 3.813737 36 H 5.941115 4.879598 2.757058 2.175030 2.211891 37 H 9.279946 9.328488 7.031346 5.733223 5.865847 38 H 11.216620 10.979251 8.587047 7.387903 7.377883 39 H 13.423199 12.993647 10.617183 9.476246 9.294451 40 H 12.358087 11.375205 9.327100 8.418810 7.829762 41 H 9.895066 8.986769 6.909299 5.948444 5.392962 42 H 4.146792 2.666873 1.086033 2.177916 2.916962 43 H 3.904109 3.176365 1.092792 2.119450 3.567898 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412412 1.445838 0.000000 19 C 2.785151 2.390179 1.354041 0.000000 20 C 2.439424 2.727580 2.345790 1.339292 0.000000 21 C 2.639317 3.742489 4.076561 3.661202 2.644268 22 C 3.098880 4.148748 4.668483 4.602322 3.857256 23 C 4.749263 5.610013 6.343193 6.641947 6.123335 24 C 4.811326 5.548168 5.976755 6.152766 5.719953 25 C 6.043870 6.595062 6.831684 7.030180 6.759808 26 C 7.158960 7.710036 8.056082 8.351576 8.087624 27 C 8.345572 8.784738 8.996399 9.293275 9.131848 28 C 8.575502 8.896577 8.881387 9.097882 9.044171 29 C 7.679574 7.959986 7.796214 7.909282 7.886416 30 C 6.373109 6.759025 6.695562 6.785950 6.656871 31 C 9.930414 10.174758 10.074130 10.294149 10.315521 32 H 5.543392 6.167358 6.856800 6.517611 5.702932 33 H 5.509788 6.108194 5.995277 4.914020 3.917868 34 H 1.082046 2.112297 3.396599 3.867121 3.430180 35 H 3.310422 2.180536 1.088826 2.160923 3.326601 36 H 3.477924 4.396265 4.395659 3.717429 2.708337 37 H 5.579906 6.385945 7.206071 7.610303 7.134844 38 H 7.260406 7.901177 8.426776 8.776870 8.433041 39 H 9.229826 9.678607 9.961146 10.309113 10.139781 40 H 8.138550 8.315274 7.964940 8.001524 8.075216 41 H 5.783103 6.129565 5.911617 5.876313 5.767227 42 H 4.309685 5.251577 5.279822 4.283501 2.976616 43 H 4.675605 5.871667 6.293830 5.559915 4.225003 21 22 23 24 25 21 C 0.000000 22 C 1.477313 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612456 2.217093 1.367520 0.000000 25 C 4.864774 3.588823 2.539607 1.475931 0.000000 26 C 6.094311 4.721407 3.027940 2.508400 1.400688 27 C 7.280005 5.974043 4.409330 3.779563 2.421929 28 C 7.451490 6.309360 5.209204 4.270195 2.794393 29 C 6.492208 5.521672 4.950919 3.765440 2.422108 30 C 5.132523 4.136829 3.768961 2.486358 1.400123 31 C 8.829325 7.726976 6.619981 5.705064 4.229277 32 H 6.294348 7.318604 9.048183 9.453365 10.878664 33 H 5.001458 6.454817 8.791494 8.601588 9.777473 34 H 2.953046 3.062702 4.298878 4.663917 5.988876 35 H 4.927754 5.331549 6.760973 6.310186 6.976955 36 H 1.085129 2.130265 4.480420 3.913908 4.952768 37 H 4.931727 3.482767 1.080097 2.211502 2.943674 38 H 6.289403 4.841075 2.736521 2.738304 2.162891 39 H 8.220888 6.865403 5.070144 4.653109 3.404465 40 H 6.952872 6.157241 5.890365 4.632796 3.404772 41 H 4.483771 3.744061 4.036216 2.679314 2.147791 42 H 2.759092 4.154198 6.485946 6.218743 7.372081 43 H 3.083900 4.120967 6.096748 6.160442 7.451918 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788621 2.426198 1.399286 0.000000 30 C 2.413389 2.788301 2.407810 1.385971 0.000000 31 C 3.719573 2.453670 1.434885 2.453926 3.720035 32 H 11.912158 13.227287 13.597843 12.712686 11.340410 33 H 11.050112 12.174250 12.167052 11.030498 9.782627 34 H 6.959389 8.218989 8.623125 7.872100 6.546955 35 H 8.154213 8.974314 8.768040 7.693233 6.725069 36 H 6.256173 7.325972 7.326960 6.256438 4.968650 37 H 2.921725 4.252078 5.282754 5.304646 4.305321 38 H 1.084236 2.130906 3.384550 3.872699 3.402243 39 H 2.146557 1.083912 2.157727 3.408185 3.872198 40 H 3.872653 3.408348 2.157133 1.084037 2.147401 41 H 3.392902 3.871565 3.392106 2.144328 1.083297 42 H 8.614274 9.736302 9.782258 8.714161 7.446178 43 H 8.520831 9.748896 10.031644 9.148216 7.830355 31 32 33 34 35 31 C 0.000000 32 H 15.004991 0.000000 33 H 13.455270 4.167122 0.000000 34 H 10.009524 5.501825 6.079058 0.000000 35 H 9.870639 7.869022 6.989235 4.191390 0.000000 36 H 8.644674 6.864017 4.862336 3.962490 5.183460 37 H 6.622096 9.745020 9.769941 5.003785 7.564229 38 H 4.582543 11.781037 11.258042 6.901331 8.593632 39 H 2.675727 14.044681 13.147235 9.022778 9.925823 40 H 2.676287 13.174583 11.215520 8.454995 7.784850 41 H 4.595491 10.705757 8.909663 6.112506 5.972252 42 H 11.090593 5.195905 2.573467 4.785734 6.274819 43 H 11.396059 4.810485 3.531405 4.753205 7.328259 36 37 38 39 40 36 H 0.000000 37 H 5.552366 0.000000 38 H 6.593950 2.277295 0.000000 39 H 8.315418 4.704873 2.453475 0.000000 40 H 6.587096 6.322520 4.956702 4.303558 0.000000 41 H 4.190385 4.777885 4.296508 4.955465 2.475091 42 H 2.491908 7.491272 8.827027 10.691334 8.992927 43 H 3.229367 6.972500 8.523827 10.600401 9.605205 41 42 43 41 H 0.000000 42 H 6.652748 0.000000 43 H 7.230810 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258373 0.0643745 0.0619956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2761655154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2420123583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3076. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2425 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464440 A.U. after 11 cycles NFock= 11 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 0.000022763 -0.000000791 -0.000017371 2 9 -0.000003521 -0.000002769 -0.000001483 3 9 0.000000919 0.000001841 -0.000000896 4 8 0.000005643 -0.000000715 -0.000005563 5 1 -0.000000467 0.000002706 0.000001180 6 7 -0.000000531 0.000001957 -0.000001049 7 7 -0.000003362 0.000005262 -0.000001377 8 7 0.000002389 -0.000000831 -0.000001003 9 7 -0.000004059 -0.000007205 -0.000001577 10 7 -0.008295689 0.011922271 0.026486639 11 6 0.000000721 0.000002059 -0.000000400 12 6 0.000003731 -0.000001112 0.000000742 13 6 -0.000000125 -0.000000250 0.000004041 14 6 -0.000010534 -0.000000383 -0.000008357 15 6 -0.000002964 0.000015826 0.000007495 16 6 0.000003712 -0.000001090 -0.000002822 17 6 0.000002462 0.000001572 -0.000000199 18 6 -0.000002861 -0.000002928 -0.000000620 19 6 -0.000001917 0.000004184 -0.000001002 20 6 -0.000002404 -0.000007293 0.000000276 21 6 0.000010394 -0.000011526 0.000000542 22 6 -0.000002816 -0.000015092 -0.000022761 23 6 -0.000001954 0.000018692 0.000003849 24 6 -0.000004117 -0.000023238 -0.000006998 25 6 -0.000019264 0.000030193 0.000066326 26 6 0.000054772 -0.000000144 -0.000112879 27 6 0.000038524 0.000321763 0.000048319 28 6 0.000205810 -0.000292452 -0.000654141 29 6 -0.000129321 -0.000200354 0.000232795 30 6 0.000006390 -0.000086984 -0.000085251 31 6 0.008116887 -0.011670942 -0.025919847 32 1 0.000000992 0.000001388 -0.000000190 33 1 -0.000000599 0.000002259 0.000000064 34 1 0.000000062 0.000000029 0.000004743 35 1 -0.000001846 -0.000001268 0.000001013 36 1 0.000007104 -0.000004807 0.000000041 37 1 0.000001073 0.000002739 -0.000000255 38 1 0.000006723 -0.000010758 -0.000014435 39 1 -0.000003225 -0.000005050 0.000009342 40 1 -0.000001427 0.000008677 0.000004942 41 1 0.000002806 -0.000006758 -0.000011298 42 1 -0.000005459 0.000005069 -0.000002652 43 1 0.000004586 0.000006252 0.000002076 ------------------------------------------------------------------- Cartesian Forces: Max 0.026486639 RMS 0.003722183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208028 RMS 0.001967024 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 -- RFO/linear search Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329687 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99866 0.00000 0.00000 0.00001 0.00001 2.99867 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55428 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86636 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A7 2.27728 -0.00000 0.00000 -0.00000 -0.00000 2.27727 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12392 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92392 0.00001 0.00000 0.00001 0.00001 1.92393 A16 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00358 0.00000 0.00000 0.00000 0.00000 2.00358 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A26 2.02322 0.00000 0.00000 0.00000 0.00000 2.02322 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16539 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A30 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12871 0.00000 0.00000 0.00000 0.00000 2.12871 A47 1.92577 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A48 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19519 0.00001 0.00000 0.00002 0.00002 2.19521 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07700 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13236 -0.00000 0.00000 -0.00000 -0.00000 3.13236 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12362 -0.00000 0.00000 -0.00000 -0.00000 3.12362 D5 -0.84853 -0.00000 0.00000 -0.00000 -0.00000 -0.84853 D6 1.67867 -0.00000 0.00000 -0.00000 -0.00000 1.67866 D7 2.90057 0.00000 0.00000 0.00000 0.00000 2.90057 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11915 0.00000 0.00000 0.00000 0.00000 -3.11915 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84246 0.00000 0.00000 0.00001 0.00001 -0.84245 D21 -2.99691 0.00000 0.00000 0.00001 0.00001 -2.99690 D22 1.21336 0.00000 0.00000 0.00001 0.00001 1.21337 D23 2.27016 0.00000 0.00000 0.00000 0.00000 2.27016 D24 0.11571 0.00000 0.00000 0.00001 0.00001 0.11571 D25 -1.95721 0.00000 0.00000 0.00001 0.00001 -1.95720 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D30 1.17847 -0.00000 0.00000 -0.00000 -0.00000 1.17847 D31 -1.30552 -0.00000 0.00000 -0.00000 -0.00000 -1.30553 D32 -2.61149 -0.00000 0.00000 -0.00000 -0.00000 -2.61149 D33 -2.99302 -0.00000 0.00000 -0.00000 -0.00000 -2.99303 D34 0.80617 -0.00000 0.00000 -0.00000 -0.00000 0.80616 D35 -0.49979 -0.00000 0.00000 -0.00000 -0.00000 -0.49980 D36 -0.89593 -0.00000 0.00000 -0.00000 -0.00000 -0.89593 D37 2.90326 -0.00000 0.00000 -0.00000 -0.00000 2.90326 D38 1.59730 -0.00000 0.00000 -0.00000 -0.00000 1.59730 D39 -0.03288 0.00000 0.00000 0.00001 0.00001 -0.03288 D40 -2.58410 0.00000 0.00000 0.00001 0.00001 -2.58409 D41 2.44139 0.00000 0.00000 0.00000 0.00000 2.44139 D42 -0.10982 0.00000 0.00000 0.00001 0.00001 -0.10982 D43 0.08214 -0.00000 0.00000 -0.00000 -0.00000 0.08213 D44 2.67902 -0.00000 0.00000 -0.00000 -0.00000 2.67902 D45 -2.39981 -0.00000 0.00000 -0.00000 -0.00000 -2.39981 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87285 0.00000 0.00000 0.00000 0.00000 -2.87285 D48 0.28476 0.00000 0.00000 0.00001 0.00001 0.28477 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90595 0.00000 0.00000 0.00000 0.00000 2.90595 D51 2.31282 0.00000 0.00000 0.00000 0.00000 2.31282 D52 -0.81275 0.00000 0.00000 0.00000 0.00000 -0.81275 D53 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D54 3.06253 -0.00000 0.00000 -0.00000 -0.00000 3.06253 D55 -2.55517 0.00000 0.00000 0.00000 0.00000 -2.55517 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28066 -0.00000 0.00000 -0.00000 -0.00000 2.28066 D62 -0.05609 0.00000 0.00000 0.00000 0.00000 -0.05609 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02930 -0.00000 0.00000 -0.00000 -0.00000 -0.02930 D66 2.91806 -0.00000 0.00000 -0.00000 -0.00000 2.91806 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45769 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48159 -0.00000 0.00000 -0.00000 -0.00000 0.48159 D70 -2.49321 0.00000 0.00000 0.00000 0.00000 -2.49321 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71498 -0.00000 0.00000 -0.00000 -0.00000 2.71498 D73 2.79697 -0.00000 0.00000 -0.00000 -0.00000 2.79697 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05428 0.00001 0.00000 0.00001 0.00001 -0.05426 D76 3.07070 0.00001 0.00000 0.00001 0.00001 3.07071 D77 1.28300 0.00001 0.00000 0.00002 0.00002 1.28302 D78 -1.87521 0.00001 0.00000 0.00002 0.00002 -1.87520 D79 -2.67198 0.00001 0.00000 0.00001 0.00001 -2.67196 D80 0.45300 0.00001 0.00000 0.00001 0.00001 0.45301 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13913 0.00000 0.00000 0.00000 0.00000 3.13914 D83 -3.12268 0.00000 0.00000 0.00000 0.00000 -3.12268 D84 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D85 -2.95872 0.00001 0.00000 0.00002 0.00002 -2.95870 D86 0.18349 0.00001 0.00000 0.00002 0.00002 0.18350 D87 0.19307 0.00001 0.00000 0.00002 0.00002 0.19309 D88 -2.94791 0.00001 0.00000 0.00002 0.00002 -2.94789 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02126 0.00000 0.00000 0.00000 0.00000 0.02126 D91 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12519 -0.00000 0.00000 -0.00000 -0.00000 3.12519 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724936 5.242050 7.313176 2 9 0 -1.079833 8.009850 3.878255 3 9 0 3.941874 9.709593 4.071885 4 8 0 3.115421 5.632532 4.850911 5 1 0 3.284336 5.417877 3.911801 6 7 0 5.204183 7.490535 0.928641 7 7 0 4.350689 6.050481 2.435070 8 7 0 4.957255 7.086152 3.063118 9 7 0 2.066776 7.504916 8.474204 10 7 0 -0.539051 9.415959 15.389644 11 6 0 4.522782 6.341978 1.158270 12 6 0 5.455088 7.931963 2.150583 13 6 0 4.961177 7.155204 4.514400 14 6 0 3.563114 6.916556 5.055064 15 6 0 2.448995 8.029799 4.954664 16 6 0 1.092747 7.556589 4.614888 17 6 0 0.153419 8.430631 4.204564 18 6 0 0.393778 9.849543 4.343711 19 6 0 1.682972 10.263227 4.327114 20 6 0 2.691285 9.393700 4.471812 21 6 0 3.118241 7.538392 6.306940 22 6 0 2.337088 6.872178 7.369218 23 6 0 1.065248 5.466208 8.879334 24 6 0 1.345285 6.720627 9.346359 25 6 0 0.942817 7.281959 10.650755 26 6 0 0.402572 6.471876 11.657535 27 6 0 0.018779 7.014114 12.873415 28 6 0 0.177579 8.386045 13.101175 29 6 0 0.722674 9.205206 12.106547 30 6 0 1.100840 8.651744 10.893341 31 6 0 -0.216494 8.952484 14.359893 32 1 0 4.143873 5.702805 0.374168 33 1 0 5.979729 8.837344 2.416027 34 1 0 0.857276 6.505041 4.712986 35 1 0 -0.447466 10.486885 4.611378 36 1 0 3.762859 8.311866 6.711554 37 1 0 0.507291 4.674084 9.356648 38 1 0 0.287395 5.404994 11.502340 39 1 0 -0.397325 6.379561 13.647421 40 1 0 0.846319 10.267280 12.285060 41 1 0 1.523233 9.280100 10.118553 42 1 0 5.360883 8.121057 4.809071 43 1 0 5.604358 6.365012 4.909507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227440 0.000000 3 F 5.948085 5.305107 0.000000 4 O 2.854588 4.919132 4.232297 0.000000 5 H 3.745930 5.075965 4.344745 0.978027 0.000000 6 N 7.610724 6.961233 4.049398 4.816565 4.108645 7 N 5.598576 5.950839 4.029317 2.745333 1.928220 8 N 5.649034 6.161502 2.988486 2.949842 2.510391 9 N 2.566204 5.592750 5.268492 4.211144 5.162723 10 N 9.368911 11.609550 12.176066 11.778556 12.741422 11 C 6.849865 6.447434 4.490817 4.014919 3.157474 12 C 6.913901 6.759890 3.023439 4.248905 3.759612 13 C 4.686849 6.134240 2.785624 2.416316 2.488620 14 C 3.358859 4.912955 2.985156 1.375073 1.905468 15 C 3.722685 3.689402 2.414476 2.490337 2.933853 16 C 3.610750 2.338414 3.612174 2.801592 3.141891 17 C 4.722307 1.343297 4.000717 4.125601 4.354887 18 C 5.640806 2.402634 3.561244 5.044579 5.308628 19 C 5.842135 3.593365 2.339720 4.875409 5.119987 20 C 5.122829 4.060626 1.350446 3.803945 4.058632 21 C 2.868274 4.872845 3.223036 2.398402 3.203258 22 C 1.742179 5.015623 4.636666 2.912799 3.868592 23 C 1.714143 6.006853 7.028005 4.523170 5.440870 24 C 2.542471 6.119105 6.595170 4.952413 5.915361 25 C 3.989032 7.105469 7.626878 6.409291 7.373670 26 C 4.704740 8.067223 8.975052 7.375241 8.331379 27 C 6.080087 9.116543 10.006159 8.709681 9.670697 28 C 6.766088 9.315839 9.871665 9.180393 10.144286 29 C 6.299806 8.507803 8.670263 8.434069 9.384021 30 C 4.983281 7.374198 7.464769 7.048769 7.997965 31 C 8.197115 10.559292 11.122425 10.608699 11.572030 32 H 7.362974 6.699865 5.456031 4.593896 3.651690 33 H 7.416972 7.256740 2.766864 4.940014 4.603829 34 H 3.018107 2.591065 4.493874 2.424771 2.777488 35 H 6.287077 2.659522 4.490161 6.026299 6.333292 36 H 3.733477 5.618760 2.992247 3.325658 4.054969 37 H 2.445613 6.607502 8.067306 5.293641 6.157237 38 H 4.431949 8.171980 9.332548 7.231253 8.160766 39 H 6.776473 9.927752 11.027632 9.501370 10.452835 40 H 7.123521 8.915180 8.794869 9.049658 9.978583 41 H 4.921044 6.879738 6.526598 6.602111 7.519443 42 H 5.270611 6.508580 2.253991 3.352105 3.524816 43 H 4.699849 6.960416 3.827752 2.595143 2.697219 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171845 6.618367 6.148990 0.000000 10 N 15.678411 14.249806 13.696007 7.633199 0.000000 11 C 1.355071 1.320910 2.090696 7.804312 15.414393 12 C 1.323236 2.200138 1.340132 7.186878 14.608377 13 C 3.609593 2.432431 1.452929 4.917307 12.394936 14 C 4.477714 2.869622 2.437261 3.778321 11.396416 15 C 4.908230 3.725922 3.280211 3.578932 10.942516 16 C 5.522380 4.199304 4.190909 3.980669 11.055107 17 C 6.093083 5.139387 5.117359 4.769455 11.249728 18 C 6.353551 5.808005 5.486489 5.035590 11.093728 19 C 5.624621 5.333271 4.734176 4.995392 11.315247 20 C 4.742441 4.251947 3.527579 4.469526 11.385720 21 C 5.768842 4.327145 3.756178 2.409094 9.969782 22 C 7.076979 5.392179 5.045152 1.301699 8.892144 23 C 9.189243 7.256999 7.183335 2.307275 7.781931 24 C 9.292030 7.566206 7.256656 1.377066 6.880176 25 C 10.617072 8.979288 8.586401 2.459749 5.404346 26 C 11.798402 10.040870 9.746101 3.737692 4.845917 27 C 13.030465 11.342535 10.983427 4.877319 3.522987 28 C 13.199971 11.689119 11.193641 5.074870 2.609861 29 C 12.164276 10.800568 10.208118 4.229837 3.523505 30 C 10.838868 9.427112 8.867660 2.846132 4.846649 31 C 14.557457 13.095121 12.564553 6.476890 1.174410 32 H 2.151203 2.100231 3.131405 8.554094 16.161120 33 H 2.151206 3.228117 2.128580 7.334036 14.530795 34 H 5.847055 4.195171 4.457531 4.075463 11.154111 35 H 7.381178 6.887691 6.570624 5.489533 10.831726 36 H 6.016151 4.873163 4.029893 2.575811 9.748574 37 H 10.051094 8.035821 8.076433 3.350270 7.744497 38 H 11.845986 9.957028 9.790523 4.092123 5.646413 39 H 13.941970 12.180671 11.882688 5.839554 3.503589 40 H 12.476760 11.273168 10.586009 4.862386 3.504631 41 H 10.060139 8.801185 8.147703 2.480040 5.661791 42 H 3.934443 3.308120 2.069370 4.966284 12.183371 43 H 4.156228 2.791676 2.085170 5.149849 12.525296 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480967 2.536717 0.000000 14 C 4.054147 3.612012 1.517844 0.000000 15 C 4.643483 4.112060 2.696258 1.578180 0.000000 16 C 5.018827 5.024313 3.890496 2.589615 1.476070 17 C 5.721338 5.707469 4.983698 3.826459 2.448057 18 C 6.284800 5.839844 5.305631 4.376428 2.812232 19 C 5.786388 4.939731 4.521229 3.907051 2.443115 20 C 4.862812 3.894019 3.188273 2.690076 1.466995 21 C 5.469273 4.784460 2.599316 1.466897 1.586828 22 C 6.605622 6.170836 3.887921 2.619240 2.680053 23 C 8.505077 8.403971 6.089632 4.792482 4.887718 24 C 8.791169 8.374784 6.050732 4.834497 4.713713 25 C 10.188571 9.645518 7.336084 6.189606 5.939132 26 C 11.279520 10.864709 8.501306 7.333443 7.179377 27 C 12.569107 12.057157 9.711866 8.584780 8.345310 28 C 12.872139 12.164446 9.906083 8.852183 8.464743 29 C 11.937490 11.096762 8.933539 7.939108 7.450584 30 C 10.574323 9.793537 7.604783 6.569562 6.121456 31 C 14.267386 13.500946 11.268195 10.247452 9.819089 32 H 1.080246 3.137529 4.463068 4.870448 5.410033 33 H 3.151428 1.079548 2.875798 4.061277 4.422995 34 H 5.108671 5.453612 4.159825 2.758245 2.217400 35 H 7.335364 6.886456 6.353182 5.387843 3.813738 36 H 5.941119 4.879592 2.757049 2.175028 2.211891 37 H 9.280056 9.328550 7.031389 5.733268 5.865876 38 H 11.216783 10.979343 8.587129 7.387998 7.377952 39 H 13.423403 12.993767 10.617309 9.476394 9.294561 40 H 12.358391 11.375504 9.327392 8.419096 7.830045 41 H 9.895277 8.986963 6.909499 5.948644 5.393147 42 H 4.146791 2.666868 1.086033 2.177915 2.916954 43 H 3.904115 3.176362 1.092792 2.119450 3.567895 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412412 1.445837 0.000000 19 C 2.785151 2.390179 1.354042 0.000000 20 C 2.439420 2.727579 2.345792 1.339295 0.000000 21 C 2.639318 3.742492 4.076566 3.661207 2.644269 22 C 3.098893 4.148761 4.668495 4.602334 3.857265 23 C 4.749311 5.610054 6.343215 6.641963 6.123352 24 C 4.811385 5.548217 5.976786 6.152793 5.719986 25 C 6.043971 6.595147 6.831745 7.030236 6.759876 26 C 7.159038 7.710095 8.056099 8.351577 8.087637 27 C 8.345716 8.784852 8.996452 9.293306 9.131903 28 C 8.575698 8.896755 8.881539 9.098030 9.044334 29 C 7.679835 7.960236 7.796472 7.909561 7.886707 30 C 6.373257 6.759159 6.695694 6.786095 6.657030 31 C 9.931151 10.175454 10.074773 10.294788 10.316200 32 H 5.543428 6.167390 6.856816 6.517613 5.702930 33 H 5.509802 6.108205 5.995278 4.914012 3.917863 34 H 1.082046 2.112298 3.396599 3.867122 3.430175 35 H 3.310423 2.180536 1.088826 2.160924 3.326603 36 H 3.477923 4.396267 4.395661 3.717431 2.708335 37 H 5.579954 6.385988 7.206095 7.610319 7.134860 38 H 7.260506 7.901263 8.426821 8.776897 8.433077 39 H 9.229972 9.678727 9.961207 10.309152 10.139840 40 H 8.138803 8.315516 7.965195 8.001807 8.075512 41 H 5.783263 6.129702 5.911745 5.876463 5.767402 42 H 4.309677 5.251566 5.279806 4.283481 2.976595 43 H 4.675606 5.871666 6.293824 5.559904 4.224988 21 22 23 24 25 21 C 0.000000 22 C 1.477320 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612503 2.217144 1.367516 0.000000 25 C 4.864869 3.588927 2.539660 1.475982 0.000000 26 C 6.094356 4.721468 3.028021 2.508410 1.400609 27 C 7.280119 5.974186 4.409513 3.779667 2.421943 28 C 7.451686 6.309564 5.209352 4.270339 2.794486 29 C 6.492492 5.521924 4.950997 3.765557 2.422122 30 C 5.132692 4.136980 3.768969 2.486386 1.400046 31 C 8.830071 7.727741 6.620688 5.705774 4.229937 32 H 6.294370 7.318650 9.048301 9.453479 10.878820 33 H 5.001459 6.454829 8.791531 8.601632 9.777548 34 H 2.953044 3.062712 4.298940 4.663987 5.988991 35 H 4.927759 5.331560 6.760987 6.310205 6.976998 36 H 1.085130 2.130269 4.480418 3.913937 4.952842 37 H 4.931738 3.482765 1.080095 2.211487 2.943706 38 H 6.289456 4.841133 2.736597 2.738298 2.162816 39 H 8.220995 6.865531 5.070305 4.653187 3.404455 40 H 6.953156 6.157485 5.890433 4.632891 3.404763 41 H 4.483970 3.744234 4.036234 2.679337 2.147717 42 H 2.759086 4.154202 6.485966 6.218780 7.372155 43 H 3.083897 4.120977 6.096794 6.160506 7.452026 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788400 2.425787 1.399084 0.000000 30 C 2.413171 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454027 1.435451 2.454276 3.720591 32 H 11.912312 13.227514 13.598087 12.712992 11.340604 33 H 11.050140 12.174320 12.167210 11.030781 9.782784 34 H 6.959499 8.219176 8.623333 7.872342 6.547094 35 H 8.154213 8.974340 8.768173 7.693471 6.725180 36 H 6.256183 7.326038 7.327140 6.256736 4.968823 37 H 2.921832 4.252298 5.282882 5.304659 4.305287 38 H 1.084245 2.131026 3.384523 3.872486 3.402052 39 H 2.146626 1.083921 2.157517 3.407780 3.871986 40 H 3.872441 3.407943 2.156919 1.084046 2.147469 41 H 3.392708 3.871349 3.392072 2.144441 1.083302 42 H 8.614297 9.736379 9.782426 8.714444 7.446338 43 H 8.520909 9.749045 10.031846 9.148494 7.830523 31 32 33 34 35 31 C 0.000000 32 H 15.005790 0.000000 33 H 13.455941 4.167121 0.000000 34 H 10.010283 5.501876 6.079077 0.000000 35 H 9.871234 7.869039 6.989234 4.191390 0.000000 36 H 8.645388 6.864025 4.862324 3.962487 5.183463 37 H 6.622766 9.745150 9.769981 5.003848 7.564245 38 H 4.583034 11.781228 11.258098 6.901463 8.593660 39 H 2.675865 14.044919 13.147309 9.022966 9.925860 40 H 2.676413 13.174888 11.215812 8.455228 7.785082 41 H 4.595971 10.705972 8.909842 6.112659 5.972349 42 H 11.091285 5.195904 2.573459 4.785730 6.274802 43 H 11.396804 4.810492 3.531398 4.753211 7.328253 36 37 38 39 40 36 H 0.000000 37 H 5.552360 0.000000 38 H 6.593966 2.277405 0.000000 39 H 8.315479 4.705073 2.453568 0.000000 40 H 6.587399 6.322529 4.956498 4.303143 0.000000 41 H 4.190590 4.777867 4.296348 4.955258 2.475175 42 H 2.491893 7.491291 8.827069 10.691409 8.993219 43 H 3.229355 6.972546 8.523918 10.600546 9.605489 41 42 43 41 H 0.000000 42 H 6.652935 0.000000 43 H 7.231009 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257557 0.0643175 0.0619431 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4048508678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3707079458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2245 2162. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452170 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004466 -0.000006510 0.000027294 2 9 0.000003570 -0.000000499 0.000000675 3 9 -0.000003961 -0.000000089 -0.000000048 4 8 0.000001178 0.000000620 0.000003238 5 1 -0.000000245 0.000000112 -0.000002508 6 7 0.000000047 0.000002341 0.000001020 7 7 -0.000005122 0.000003837 0.000000685 8 7 0.000000163 -0.000000692 0.000001093 9 7 -0.000004542 0.000011709 -0.000002691 10 7 0.009146559 -0.013150332 -0.029210055 11 6 0.000000164 0.000001290 0.000000170 12 6 0.000004481 0.000000480 -0.000000444 13 6 0.000003655 -0.000000751 0.000003553 14 6 -0.000011989 -0.000000597 -0.000016690 15 6 0.000001127 0.000006185 0.000018023 16 6 -0.000002407 -0.000002798 -0.000002079 17 6 -0.000002085 -0.000004391 -0.000002986 18 6 -0.000000893 0.000002847 -0.000000207 19 6 -0.000001703 -0.000007111 -0.000001501 20 6 0.000001067 0.000009407 -0.000001363 21 6 0.000008805 -0.000004165 0.000001896 22 6 -0.000007232 0.000024063 0.000022084 23 6 -0.000005918 -0.000018179 -0.000009608 24 6 0.000010243 0.000022283 0.000009874 25 6 0.000017977 -0.000033872 -0.000074720 26 6 -0.000044971 -0.000005247 0.000130024 27 6 -0.000043518 -0.000357527 -0.000054000 28 6 -0.000227343 0.000319355 0.000721575 29 6 0.000141639 0.000218704 -0.000256279 30 6 -0.000023337 0.000097093 0.000088279 31 6 -0.008952473 0.012865574 0.028585544 32 1 0.000000981 0.000001390 -0.000000028 33 1 -0.000000541 0.000002260 -0.000000119 34 1 -0.000001115 -0.000000183 0.000002368 35 1 -0.000001054 -0.000002008 0.000001846 36 1 0.000005993 -0.000006482 0.000002809 37 1 -0.000000286 -0.000003953 -0.000000884 38 1 -0.000002242 0.000008779 0.000016387 39 1 0.000005826 0.000001809 -0.000010066 40 1 -0.000001859 -0.000011589 -0.000005251 41 1 -0.000003656 0.000006083 0.000013106 42 1 -0.000004981 0.000004307 -0.000002406 43 1 0.000004467 0.000006446 0.000002385 ------------------------------------------------------------------- Cartesian Forces: Max 0.029210055 RMS 0.004104838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313525 RMS 0.002169241 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 -- RFO/linear search Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329774 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05230 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77222 R25 2.99867 -0.00001 0.00000 -0.00001 -0.00001 2.99866 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86636 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A7 2.27727 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12392 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92393 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89049 0.00000 0.00000 0.00000 0.00000 1.89050 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00358 -0.00000 0.00000 -0.00000 -0.00000 2.00358 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A26 2.02322 -0.00000 0.00000 -0.00001 -0.00001 2.02322 A27 2.16539 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A30 2.09295 0.00000 0.00000 0.00000 0.00000 2.09296 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19302 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12871 -0.00001 0.00000 -0.00001 -0.00001 2.12870 A47 1.92576 0.00000 0.00000 0.00000 0.00000 1.92577 A48 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19521 -0.00001 0.00000 -0.00002 -0.00002 2.19519 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09554 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20784 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07700 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13236 -0.00000 0.00000 -0.00000 -0.00000 3.13236 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12362 -0.00000 0.00000 -0.00000 -0.00000 3.12362 D5 -0.84853 -0.00000 0.00000 -0.00000 -0.00000 -0.84854 D6 1.67866 0.00000 0.00000 0.00000 0.00000 1.67867 D7 2.90057 -0.00000 0.00000 -0.00000 -0.00000 2.90057 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11915 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84245 0.00000 0.00000 0.00001 0.00001 -0.84245 D21 -2.99690 0.00000 0.00000 0.00001 0.00001 -2.99690 D22 1.21337 0.00000 0.00000 0.00001 0.00001 1.21338 D23 2.27016 0.00000 0.00000 0.00001 0.00001 2.27017 D24 0.11571 0.00000 0.00000 0.00001 0.00001 0.11572 D25 -1.95720 0.00000 0.00000 0.00000 0.00000 -1.95719 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D30 1.17847 -0.00000 0.00000 -0.00000 -0.00000 1.17847 D31 -1.30553 -0.00000 0.00000 -0.00000 -0.00000 -1.30553 D32 -2.61149 -0.00000 0.00000 -0.00000 -0.00000 -2.61149 D33 -2.99303 -0.00000 0.00000 -0.00000 -0.00000 -2.99303 D34 0.80616 -0.00000 0.00000 -0.00000 -0.00000 0.80616 D35 -0.49980 -0.00000 0.00000 -0.00000 -0.00000 -0.49980 D36 -0.89593 -0.00000 0.00000 -0.00000 -0.00000 -0.89593 D37 2.90326 -0.00000 0.00000 -0.00000 -0.00000 2.90326 D38 1.59730 -0.00000 0.00000 -0.00000 -0.00000 1.59730 D39 -0.03288 -0.00000 0.00000 -0.00000 -0.00000 -0.03288 D40 -2.58409 -0.00000 0.00000 -0.00000 -0.00000 -2.58409 D41 2.44139 0.00000 0.00000 0.00000 0.00000 2.44140 D42 -0.10982 0.00000 0.00000 0.00000 0.00000 -0.10981 D43 0.08213 -0.00000 0.00000 -0.00000 -0.00000 0.08213 D44 2.67902 -0.00000 0.00000 -0.00000 -0.00000 2.67901 D45 -2.39981 -0.00000 0.00000 -0.00000 -0.00000 -2.39981 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87285 -0.00000 0.00000 -0.00000 -0.00000 -2.87285 D48 0.28477 0.00000 0.00000 0.00000 0.00000 0.28477 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90595 0.00000 0.00000 0.00000 0.00000 2.90595 D51 2.31282 0.00000 0.00000 0.00000 0.00000 2.31282 D52 -0.81275 0.00000 0.00000 0.00000 0.00000 -0.81274 D53 0.01616 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D54 3.06253 -0.00000 0.00000 -0.00000 -0.00000 3.06253 D55 -2.55517 0.00000 0.00000 0.00000 0.00000 -2.55517 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57429 0.00000 0.00000 0.00000 0.00000 -2.57429 D61 2.28066 0.00000 0.00000 0.00001 0.00001 2.28066 D62 -0.05609 0.00000 0.00000 0.00000 0.00000 -0.05609 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02930 -0.00000 0.00000 -0.00000 -0.00000 -0.02930 D66 2.91806 -0.00000 0.00000 -0.00000 -0.00000 2.91806 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48159 0.00000 0.00000 0.00000 0.00000 0.48159 D70 -2.49321 0.00000 0.00000 0.00000 0.00000 -2.49321 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71498 -0.00000 0.00000 -0.00000 -0.00000 2.71498 D73 2.79697 -0.00000 0.00000 -0.00000 -0.00000 2.79697 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05426 0.00001 0.00000 0.00002 0.00002 -0.05425 D76 3.07071 0.00001 0.00000 0.00002 0.00002 3.07073 D77 1.28302 0.00001 0.00000 0.00001 0.00001 1.28303 D78 -1.87520 0.00001 0.00000 0.00001 0.00001 -1.87519 D79 -2.67196 0.00001 0.00000 0.00001 0.00001 -2.67195 D80 0.45301 0.00001 0.00000 0.00001 0.00001 0.45302 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D83 -3.12268 0.00000 0.00000 0.00000 0.00000 -3.12268 D84 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D85 -2.95870 0.00001 0.00000 0.00001 0.00001 -2.95869 D86 0.18350 0.00001 0.00000 0.00001 0.00001 0.18351 D87 0.19309 0.00001 0.00000 0.00001 0.00001 0.19310 D88 -2.94789 0.00001 0.00000 0.00001 0.00001 -2.94788 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02126 0.00000 0.00000 0.00000 0.00000 0.02127 D91 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12519 0.00000 0.00000 0.00000 0.00000 3.12519 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044211 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724786 5.242364 7.313920 2 9 0 -1.080021 8.009970 3.878904 3 9 0 3.941695 9.709695 4.072342 4 8 0 3.115211 5.632687 4.851671 5 1 0 3.284108 5.417960 3.912573 6 7 0 5.203930 7.490356 0.929242 7 7 0 4.350435 6.050438 2.435800 8 7 0 4.957037 7.086145 3.063754 9 7 0 2.066615 7.505311 8.474806 10 7 0 -0.531798 9.406037 15.366248 11 6 0 4.522508 6.341832 1.158974 12 6 0 5.454870 7.931875 2.151144 13 6 0 4.960987 7.155307 4.515028 14 6 0 3.562927 6.916720 5.055725 15 6 0 2.448820 8.029971 4.955263 16 6 0 1.092562 7.556745 4.615538 17 6 0 0.153236 8.430765 4.205166 18 6 0 0.393607 9.849685 4.344210 19 6 0 1.682802 10.263357 4.327566 20 6 0 2.691112 9.393839 4.472310 21 6 0 3.118078 7.538650 6.307560 22 6 0 2.336928 6.872512 7.369879 23 6 0 1.065096 5.466590 8.880040 24 6 0 1.345133 6.721048 9.346973 25 6 0 0.942668 7.282435 10.651289 26 6 0 0.402409 6.472305 11.658135 27 6 0 0.018608 7.014498 12.873915 28 6 0 0.177438 8.386648 13.101547 29 6 0 0.722595 9.205916 12.106759 30 6 0 1.100713 8.652324 10.893714 31 6 0 -0.216492 8.952945 14.359729 32 1 0 4.143569 5.702605 0.374930 33 1 0 5.979537 8.837265 2.416506 34 1 0 0.857083 6.505206 4.713713 35 1 0 -0.447628 10.487051 4.611845 36 1 0 3.762707 8.312144 6.712118 37 1 0 0.507140 4.674490 9.357400 38 1 0 0.287265 5.405424 11.502978 39 1 0 -0.397483 6.379985 13.647948 40 1 0 0.846232 10.267998 12.285177 41 1 0 1.523101 9.280588 10.118856 42 1 0 5.360714 8.121175 4.809621 43 1 0 5.604162 6.365135 4.910186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227421 0.000000 3 F 5.948072 5.305103 0.000000 4 O 2.854524 4.919118 4.232307 0.000000 5 H 3.745862 5.075951 4.344760 0.978028 0.000000 6 N 7.610652 6.961217 4.049418 4.816547 4.108625 7 N 5.598488 5.950813 4.029330 2.745310 1.928196 8 N 5.648972 6.161493 2.988509 2.949832 2.510384 9 N 2.566210 5.592703 5.268484 4.211102 5.162683 10 N 9.341752 11.584845 12.151406 11.751391 12.714267 11 C 6.849777 6.447405 4.490830 4.014894 3.157448 12 C 6.913846 6.759886 3.023467 4.248896 3.759603 13 C 4.686805 6.134239 2.785647 2.416317 2.488625 14 C 3.358821 4.912949 2.985166 1.375074 1.905471 15 C 3.722666 3.689400 2.414477 2.490337 2.933856 16 C 3.610725 2.338410 3.612176 2.801583 3.141884 17 C 4.722290 1.343294 4.000716 4.125591 4.354878 18 C 5.640800 2.402632 3.561240 5.044573 5.308624 19 C 5.842127 3.593361 2.339717 4.875406 5.119988 20 C 5.122819 4.060624 1.350443 3.803950 4.058641 21 C 2.868267 4.872838 3.223039 2.398399 3.203258 22 C 1.742192 5.015602 4.636662 2.912776 3.868571 23 C 1.714118 6.006802 7.027995 4.523087 5.440782 24 C 2.542429 6.119026 6.595141 4.952318 5.915266 25 C 3.988938 7.105335 7.626815 6.409148 7.373527 26 C 4.704640 8.067122 8.975048 7.375107 8.331240 27 C 6.079888 9.116369 10.006117 8.709463 9.670474 28 C 6.765902 9.315591 9.871506 9.180156 10.144050 29 C 6.299637 8.507486 8.669963 8.433794 9.383744 30 C 4.983193 7.373994 7.464605 7.048595 7.997791 31 C 8.196364 10.558531 11.121759 10.607899 11.571231 32 H 7.362875 6.699826 5.456041 4.593868 3.651659 33 H 7.416932 7.256748 2.766899 4.940011 4.603825 34 H 3.018071 2.591061 4.493878 2.424761 2.777477 35 H 6.287077 2.659522 4.490156 6.026291 6.333287 36 H 3.733475 5.618757 2.992257 3.325658 4.054974 37 H 2.445598 6.607452 8.067298 5.293560 6.157146 38 H 4.431846 8.171881 9.332522 7.231101 8.160605 39 H 6.776290 9.927585 11.027586 9.501156 10.452614 40 H 7.123359 8.914851 8.794558 9.049386 9.978307 41 H 4.920934 6.879514 6.526412 6.601911 7.519242 42 H 5.270582 6.508584 2.254017 3.352107 3.524821 43 H 4.699800 6.960412 3.827775 2.595146 2.697225 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171811 6.618314 6.148961 0.000000 10 N 15.652334 14.222965 13.669695 7.606345 0.000000 11 C 1.355072 1.320910 2.090695 7.804261 15.387722 12 C 1.323236 2.200139 1.340132 7.186859 14.582604 13 C 3.609590 2.432427 1.452927 4.917289 12.368729 14 C 4.477701 2.869603 2.437252 3.778294 11.369712 15 C 4.908223 3.725907 3.280208 3.578901 10.916330 16 C 5.522366 4.199280 4.190903 3.980625 11.028881 17 C 6.093074 5.139367 5.117356 4.769415 11.224535 18 C 6.353553 5.807994 5.486493 5.035561 11.069712 19 C 5.624632 5.333266 4.734185 4.995371 11.291234 20 C 4.742450 4.251947 3.527591 4.469508 11.360686 21 C 5.768832 4.327125 3.756170 2.409074 9.943267 22 C 7.076951 5.392138 5.045128 1.301679 8.865115 23 C 9.189165 7.256897 7.183268 2.307301 7.755012 24 C 9.291951 7.566100 7.256583 1.377055 6.853007 25 C 10.616957 8.979140 8.586290 2.459677 5.377228 26 C 11.798312 10.040734 9.746015 3.737682 4.819713 27 C 13.030318 11.342326 10.983281 4.877231 3.497733 28 C 13.199772 11.688881 11.193443 5.074690 2.582836 29 C 12.163979 10.800264 10.207833 4.229601 3.498260 30 C 10.838692 9.426919 8.867492 2.846001 4.820450 31 C 14.556720 13.094329 12.563813 6.476152 1.147951 32 H 2.151204 2.100230 3.131404 8.554033 16.134252 33 H 2.151206 3.228119 2.128581 7.334034 14.505751 34 H 5.847035 4.195141 4.457519 4.075414 11.127458 35 H 7.381183 6.887679 6.570628 5.489504 10.808925 36 H 6.016154 4.873154 4.029895 2.575806 9.722826 37 H 10.051009 8.035714 8.076363 3.350296 7.718367 38 H 11.845861 9.956862 9.790408 4.092119 5.621443 39 H 13.941816 12.180459 11.882538 5.839481 3.482468 40 H 12.476461 11.272864 10.585724 4.862170 3.483525 41 H 10.059942 8.800968 8.147512 2.479902 5.636797 42 H 3.934445 3.308118 2.069370 4.966282 12.157917 43 H 4.156226 2.791675 2.085170 5.149831 12.499054 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480963 2.536716 0.000000 14 C 4.054129 3.612005 1.517844 0.000000 15 C 4.643468 4.112061 2.696262 1.578181 0.000000 16 C 5.018802 5.024310 3.890497 2.589614 1.476073 17 C 5.721316 5.707471 4.983702 3.826457 2.448058 18 C 6.284789 5.839856 5.305639 4.376428 2.812231 19 C 5.786386 4.939749 4.521240 3.907053 2.443113 20 C 4.862813 3.894035 3.188288 2.690084 1.466998 21 C 5.469254 4.784457 2.599315 1.466894 1.586824 22 C 6.605582 6.170819 3.887908 2.619224 2.680038 23 C 8.504975 8.403915 6.089586 4.792434 4.887687 24 C 8.791066 8.374724 6.050676 4.834430 4.713653 25 C 10.188426 9.645425 7.335990 6.189494 5.939025 26 C 11.279389 10.864649 8.501241 7.333362 7.179319 27 C 12.568907 12.057045 9.711741 8.584628 8.345188 28 C 12.871905 12.164269 9.905900 8.851976 8.464535 29 C 11.937181 11.096481 8.933271 7.938827 7.450275 30 C 10.574129 9.793379 7.604630 6.569393 6.121268 31 C 14.266603 13.500240 11.267472 10.246692 9.818338 32 H 1.080246 3.137529 4.463063 4.870428 5.410014 33 H 3.151429 1.079548 2.875799 4.061277 4.423005 34 H 5.108640 5.453604 4.159824 2.758243 2.217404 35 H 7.335354 6.886470 6.353189 5.387842 3.813737 36 H 5.941113 4.879601 2.757054 2.175030 2.211891 37 H 9.279946 9.328490 7.031342 5.733222 5.865849 38 H 11.216619 10.979249 8.587037 7.387899 7.377882 39 H 13.423197 12.993649 10.617182 9.476245 9.294443 40 H 12.358081 11.375221 9.327125 8.418816 7.829732 41 H 9.895060 8.986783 6.909324 5.948450 5.392930 42 H 4.146791 2.666871 1.086033 2.177916 2.916960 43 H 3.904114 3.176362 1.092792 2.119450 3.567898 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785150 2.390178 1.354040 0.000000 20 C 2.439424 2.727580 2.345790 1.339291 0.000000 21 C 2.639315 3.742488 4.076563 3.661204 2.644270 22 C 3.098873 4.148743 4.668482 4.602323 3.857258 23 C 4.749261 5.610015 6.343199 6.641954 6.123340 24 C 4.811306 5.548147 5.976740 6.152758 5.719949 25 C 6.043841 6.595026 6.831654 7.030161 6.759798 26 C 7.158945 7.710020 8.056071 8.351570 8.087620 27 C 8.345550 8.784711 8.996376 9.293261 9.131840 28 C 8.575462 8.896524 8.881338 9.097851 9.044154 29 C 7.679520 7.959912 7.796143 7.909236 7.886392 30 C 6.373057 6.758955 6.695497 6.785908 6.656849 31 C 9.930370 10.174700 10.074075 10.294114 10.315503 32 H 5.543396 6.167359 6.856797 6.517604 5.702926 33 H 5.509809 6.108219 5.995302 4.914043 3.917888 34 H 1.082046 2.112297 3.396599 3.867121 3.430180 35 H 3.310422 2.180537 1.088826 2.160923 3.326601 36 H 3.477923 4.396267 4.395663 3.717435 2.708342 37 H 5.579908 6.385950 7.206081 7.610312 7.134850 38 H 7.260408 7.901184 8.426786 8.776877 8.433043 39 H 9.229812 9.678591 9.961134 10.309107 10.139776 40 H 8.138485 8.315182 7.964849 8.001465 8.075186 41 H 5.783036 6.129475 5.911528 5.876255 5.767196 42 H 4.309683 5.251575 5.279820 4.283497 2.976613 43 H 4.675606 5.871668 6.293830 5.559914 4.225002 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612456 2.217093 1.367520 0.000000 25 C 4.864775 3.588823 2.539607 1.475931 0.000000 26 C 6.094309 4.721405 3.027941 2.508400 1.400688 27 C 7.280004 5.974042 4.409330 3.779563 2.421929 28 C 7.451491 6.309360 5.209203 4.270194 2.794392 29 C 6.492212 5.521673 4.950917 3.765440 2.422107 30 C 5.132527 4.136831 3.768959 2.486358 1.400123 31 C 8.829326 7.726976 6.619979 5.705064 4.229277 32 H 6.294347 7.318603 9.048182 9.453361 10.878658 33 H 5.001465 6.454824 8.791499 8.601596 9.777484 34 H 2.953041 3.062690 4.298868 4.663891 5.988841 35 H 4.927755 5.331547 6.760980 6.310167 6.976917 36 H 1.085129 2.130266 4.480420 3.913913 4.952776 37 H 4.931727 3.482767 1.080097 2.211502 2.943673 38 H 6.289397 4.841072 2.736524 2.738303 2.162891 39 H 8.220886 6.865401 5.070145 4.653108 3.404465 40 H 6.952879 6.157244 5.890363 4.632796 3.404772 41 H 4.483779 3.744064 4.036212 2.679314 2.147791 42 H 2.759089 4.154198 6.485944 6.218747 7.372089 43 H 3.083895 4.120964 6.096741 6.160446 7.451928 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788621 2.426198 1.399286 0.000000 30 C 2.413389 2.788301 2.407810 1.385971 0.000000 31 C 3.719573 2.453670 1.434885 2.453926 3.720035 32 H 11.912155 13.227282 13.597833 12.712673 11.340398 33 H 11.050117 12.174257 12.167067 11.030519 9.782647 34 H 6.959368 8.218960 8.623079 7.872042 6.546898 35 H 8.154198 8.974285 8.767978 7.693143 6.724987 36 H 6.256172 7.325974 7.326972 6.256458 4.968670 37 H 2.921727 4.252079 5.282751 5.304641 4.305316 38 H 1.084236 2.130906 3.384550 3.872700 3.402243 39 H 2.146557 1.083912 2.157727 3.408185 3.872198 40 H 3.872653 3.408348 2.157133 1.084037 2.147401 41 H 3.392902 3.871565 3.392106 2.144328 1.083297 42 H 8.614273 9.736306 9.782273 8.714185 7.446201 43 H 8.520830 9.748901 10.031663 9.148246 7.830383 31 32 33 34 35 31 C 0.000000 32 H 15.004981 0.000000 33 H 13.455286 4.167122 0.000000 34 H 10.009476 5.501836 6.079079 0.000000 35 H 9.870569 7.869019 6.989260 4.191389 0.000000 36 H 8.644687 6.864015 4.862342 3.962486 5.183463 37 H 6.622093 9.745020 9.769945 5.003779 7.564241 38 H 4.582543 11.781038 11.258040 6.901328 8.593644 39 H 2.675727 14.044679 13.147239 9.022758 9.925808 40 H 2.676287 13.174567 11.215546 8.454926 7.784733 41 H 4.595491 10.705742 8.909688 6.112437 5.972142 42 H 11.090610 5.195903 2.573466 4.785733 6.274816 43 H 11.396080 4.810491 3.531398 4.753208 7.328258 36 37 38 39 40 36 H 0.000000 37 H 5.552365 0.000000 38 H 6.593941 2.277304 0.000000 39 H 8.315417 4.704876 2.453476 0.000000 40 H 6.587122 6.322514 4.956703 4.303558 0.000000 41 H 4.190416 4.777879 4.296508 4.955465 2.475091 42 H 2.491905 7.491269 8.827016 10.691333 8.992960 43 H 3.229359 6.972491 8.523811 10.600399 9.605245 41 42 43 41 H 0.000000 42 H 6.652780 0.000000 43 H 7.230849 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258381 0.0643746 0.0619956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2766546290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2425014619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2524 1771. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2499 1745. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464440 A.U. after 11 cycles NFock= 11 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 0.000022707 -0.000000770 -0.000017396 2 9 -0.000003527 -0.000002769 -0.000001460 3 9 0.000000924 0.000001850 -0.000000875 4 8 0.000005587 -0.000000692 -0.000005571 5 1 -0.000000432 0.000002691 0.000001190 6 7 -0.000000522 0.000001952 -0.000001048 7 7 -0.000003284 0.000005214 -0.000001373 8 7 0.000002233 -0.000000711 -0.000001007 9 7 -0.000004018 -0.000007222 -0.000001557 10 7 -0.008295985 0.011922349 0.026486506 11 6 0.000000734 0.000002052 -0.000000400 12 6 0.000003730 -0.000001111 0.000000741 13 6 -0.000000105 -0.000000240 0.000003955 14 6 -0.000010397 -0.000000392 -0.000008113 15 6 -0.000002961 0.000015704 0.000007254 16 6 0.000003697 -0.000001059 -0.000002763 17 6 0.000002436 0.000001582 -0.000000159 18 6 -0.000002840 -0.000002952 -0.000000587 19 6 -0.000001910 0.000004211 -0.000000985 20 6 -0.000002415 -0.000007307 0.000000284 21 6 0.000010339 -0.000011449 0.000000534 22 6 -0.000002787 -0.000015112 -0.000022754 23 6 -0.000001941 0.000018687 0.000003855 24 6 -0.000004132 -0.000023233 -0.000007004 25 6 -0.000019248 0.000030190 0.000066332 26 6 0.000054717 -0.000000133 -0.000112901 27 6 0.000038531 0.000321761 0.000048321 28 6 0.000205818 -0.000292454 -0.000654136 29 6 -0.000129327 -0.000200353 0.000232793 30 6 0.000006443 -0.000086995 -0.000085230 31 6 0.008117172 -0.011671019 -0.025919719 32 1 0.000000991 0.000001389 -0.000000190 33 1 -0.000000605 0.000002263 0.000000064 34 1 0.000000083 0.000000018 0.000004671 35 1 -0.000001854 -0.000001258 0.000000966 36 1 0.000007044 -0.000004753 0.000000033 37 1 0.000001084 0.000002734 -0.000000250 38 1 0.000006729 -0.000010759 -0.000014433 39 1 -0.000003230 -0.000005049 0.000009339 40 1 -0.000001422 0.000008676 0.000004944 41 1 0.000002797 -0.000006756 -0.000011302 42 1 -0.000005399 0.000005029 -0.000002606 43 1 0.000004544 0.000006197 0.000002036 ------------------------------------------------------------------- Cartesian Forces: Max 0.026486506 RMS 0.003722183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208024 RMS 0.001967024 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 -- RFO/linear search Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329687 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05230 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99866 0.00000 0.00000 0.00001 0.00001 2.99867 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A7 2.27728 -0.00000 0.00000 -0.00000 -0.00000 2.27727 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92393 A16 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00358 0.00000 0.00000 0.00000 0.00000 2.00359 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A26 2.02322 0.00000 0.00000 0.00000 0.00000 2.02322 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A30 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19302 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12870 0.00000 0.00000 0.00000 0.00000 2.12871 A47 1.92577 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A48 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19519 0.00001 0.00000 0.00002 0.00002 2.19521 A51 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20784 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13236 -0.00000 0.00000 -0.00000 -0.00000 3.13236 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12362 -0.00000 0.00000 -0.00000 -0.00000 3.12362 D5 -0.84854 -0.00000 0.00000 -0.00000 -0.00000 -0.84854 D6 1.67867 -0.00000 0.00000 -0.00000 -0.00000 1.67866 D7 2.90057 0.00000 0.00000 0.00000 0.00000 2.90057 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84245 0.00000 0.00000 0.00001 0.00001 -0.84244 D21 -2.99690 0.00000 0.00000 0.00001 0.00001 -2.99689 D22 1.21338 0.00000 0.00000 0.00001 0.00001 1.21339 D23 2.27017 0.00000 0.00000 0.00000 0.00000 2.27017 D24 0.11572 0.00000 0.00000 0.00001 0.00001 0.11572 D25 -1.95719 0.00000 0.00000 0.00001 0.00001 -1.95719 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D30 1.17847 -0.00000 0.00000 -0.00000 -0.00000 1.17847 D31 -1.30553 -0.00000 0.00000 -0.00000 -0.00000 -1.30553 D32 -2.61149 -0.00000 0.00000 -0.00000 -0.00000 -2.61149 D33 -2.99303 -0.00000 0.00000 -0.00000 -0.00000 -2.99303 D34 0.80616 -0.00000 0.00000 -0.00000 -0.00000 0.80616 D35 -0.49980 -0.00000 0.00000 -0.00000 -0.00000 -0.49980 D36 -0.89593 -0.00000 0.00000 -0.00000 -0.00000 -0.89593 D37 2.90326 -0.00000 0.00000 -0.00000 -0.00000 2.90325 D38 1.59730 -0.00000 0.00000 -0.00000 -0.00000 1.59730 D39 -0.03288 0.00000 0.00000 0.00001 0.00001 -0.03287 D40 -2.58409 0.00000 0.00000 0.00001 0.00001 -2.58408 D41 2.44140 0.00000 0.00000 0.00000 0.00000 2.44140 D42 -0.10981 0.00000 0.00000 0.00001 0.00001 -0.10981 D43 0.08213 -0.00000 0.00000 -0.00000 -0.00000 0.08213 D44 2.67901 -0.00000 0.00000 -0.00000 -0.00000 2.67901 D45 -2.39981 -0.00000 0.00000 -0.00000 -0.00000 -2.39981 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87285 0.00000 0.00000 0.00000 0.00000 -2.87285 D48 0.28477 0.00000 0.00000 0.00001 0.00001 0.28477 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90595 0.00000 0.00000 0.00000 0.00000 2.90596 D51 2.31282 0.00000 0.00000 0.00000 0.00000 2.31282 D52 -0.81274 0.00000 0.00000 0.00000 0.00000 -0.81274 D53 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D54 3.06253 -0.00000 0.00000 -0.00000 -0.00000 3.06253 D55 -2.55517 0.00000 0.00000 0.00000 0.00000 -2.55517 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 -0.00000 0.00000 -0.00001 -0.00001 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57429 D61 2.28066 -0.00000 0.00000 -0.00000 -0.00000 2.28066 D62 -0.05609 0.00000 0.00000 0.00000 0.00000 -0.05609 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02930 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D66 2.91806 -0.00000 0.00000 -0.00000 -0.00000 2.91806 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48159 -0.00000 0.00000 -0.00000 -0.00000 0.48159 D70 -2.49321 0.00000 0.00000 0.00000 0.00000 -2.49321 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71498 -0.00000 0.00000 -0.00000 -0.00000 2.71498 D73 2.79697 -0.00000 0.00000 -0.00000 -0.00000 2.79696 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05425 0.00001 0.00000 0.00001 0.00001 -0.05423 D76 3.07073 0.00001 0.00000 0.00001 0.00001 3.07074 D77 1.28303 0.00001 0.00000 0.00002 0.00002 1.28305 D78 -1.87519 0.00001 0.00000 0.00002 0.00002 -1.87517 D79 -2.67195 0.00001 0.00000 0.00001 0.00001 -2.67193 D80 0.45302 0.00001 0.00000 0.00001 0.00001 0.45304 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D83 -3.12268 0.00000 0.00000 0.00000 0.00000 -3.12268 D84 0.00912 0.00000 0.00000 0.00000 0.00000 0.00913 D85 -2.95869 0.00001 0.00000 0.00002 0.00002 -2.95867 D86 0.18351 0.00001 0.00000 0.00002 0.00002 0.18353 D87 0.19310 0.00001 0.00000 0.00002 0.00002 0.19312 D88 -2.94788 0.00001 0.00000 0.00002 0.00002 -2.94786 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02127 0.00000 0.00000 0.00000 0.00000 0.02127 D91 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D99 3.12519 -0.00000 0.00000 -0.00000 -0.00000 3.12519 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724973 5.242033 7.313189 2 9 0 -1.079833 8.009886 3.878302 3 9 0 3.941891 9.709584 4.071884 4 8 0 3.115412 5.632529 4.850901 5 1 0 3.284314 5.417880 3.911788 6 7 0 5.204174 7.490531 0.928630 7 7 0 4.350660 6.050485 2.435055 8 7 0 4.957249 7.086142 3.063106 9 7 0 2.066784 7.504910 8.474203 10 7 0 -0.539103 9.415971 15.389616 11 6 0 4.522753 6.341986 1.158256 12 6 0 5.455093 7.931948 2.150573 13 6 0 4.961178 7.155189 4.514388 14 6 0 3.563116 6.916548 5.055059 15 6 0 2.449007 8.029802 4.954677 16 6 0 1.092751 7.556605 4.614913 17 6 0 0.153427 8.430656 4.204600 18 6 0 0.393800 9.849565 4.343748 19 6 0 1.682997 10.263237 4.327139 20 6 0 2.691304 9.393702 4.471825 21 6 0 3.118261 7.538380 6.306944 22 6 0 2.337108 6.872168 7.369222 23 6 0 1.065278 5.466194 8.879343 24 6 0 1.345298 6.720620 9.346360 25 6 0 0.942818 7.281956 10.650750 26 6 0 0.402608 6.471868 11.657545 27 6 0 0.018801 7.014110 12.873419 28 6 0 0.177553 8.386050 13.101157 29 6 0 0.722613 9.205217 12.106516 30 6 0 1.100793 8.651750 10.893315 31 6 0 -0.216534 8.952493 14.359870 32 1 0 4.143828 5.702823 0.374152 33 1 0 5.979753 8.837318 2.416019 34 1 0 0.857271 6.505059 4.713014 35 1 0 -0.447436 10.486913 4.611427 36 1 0 3.762890 8.311845 6.711557 37 1 0 0.507325 4.674069 9.356660 38 1 0 0.287471 5.404979 11.502366 39 1 0 -0.397275 6.379553 13.647437 40 1 0 0.846221 10.267298 12.285013 41 1 0 1.523159 9.280110 10.118516 42 1 0 5.360892 8.121038 4.809059 43 1 0 5.604357 6.364992 4.909490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227465 0.000000 3 F 5.948092 5.305107 0.000000 4 O 2.854587 4.919131 4.232294 0.000000 5 H 3.745930 5.075963 4.344739 0.978027 0.000000 6 N 7.610727 6.961253 4.049395 4.816566 4.108646 7 N 5.598573 5.950838 4.029306 2.745331 1.928218 8 N 5.649031 6.161510 2.988484 2.949842 2.510392 9 N 2.566204 5.592718 5.268494 4.211145 5.162722 10 N 9.368910 11.609470 12.176065 11.778557 12.741420 11 C 6.849866 6.447442 4.490807 4.014918 3.157474 12 C 6.913902 6.759910 3.023443 4.248907 3.759614 13 C 4.686840 6.134242 2.785623 2.416317 2.488622 14 C 3.358857 4.912954 2.985155 1.375073 1.905467 15 C 3.722695 3.689402 2.414476 2.490338 2.933853 16 C 3.610767 2.338414 3.612174 2.801592 3.141891 17 C 4.722330 1.343297 4.000717 4.125600 4.354884 18 C 5.640830 2.402634 3.561244 5.044579 5.308625 19 C 5.842153 3.593365 2.339720 4.875408 5.119982 20 C 5.122841 4.060626 1.350445 3.803944 4.058628 21 C 2.868273 4.872843 3.223040 2.398403 3.203259 22 C 1.742179 5.015616 4.636670 2.912800 3.868592 23 C 1.714143 6.006852 7.028010 4.523169 5.440870 24 C 2.542471 6.119078 6.595173 4.952413 5.915360 25 C 3.989031 7.105424 7.626880 6.409292 7.373669 26 C 4.704740 8.067202 8.975054 7.375242 8.331379 27 C 6.080086 9.116507 10.006160 8.709682 9.670696 28 C 6.766087 9.315770 9.871665 9.180393 10.144285 29 C 6.299805 8.507709 8.670263 8.434070 9.384018 30 C 4.983280 7.374112 7.464769 7.048770 7.997963 31 C 8.197114 10.559216 11.122425 10.608700 11.572028 32 H 7.362976 6.699869 5.456018 4.593894 3.651688 33 H 7.416973 7.256767 2.766878 4.940018 4.603832 34 H 3.018120 2.591065 4.493874 2.424773 2.777492 35 H 6.287102 2.659523 4.490160 6.026299 6.333289 36 H 3.733472 5.618761 2.992255 3.325658 4.054969 37 H 2.445614 6.607507 8.067312 5.293641 6.157237 38 H 4.431949 8.171989 9.332549 7.231253 8.160767 39 H 6.776473 9.927732 11.027633 9.501371 10.452836 40 H 7.123519 8.915064 8.794868 9.049659 9.978579 41 H 4.921042 6.879629 6.526597 6.602112 7.519439 42 H 5.270602 6.508579 2.253990 3.352105 3.524817 43 H 4.699832 6.960418 3.827751 2.595145 2.697225 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171848 6.618365 6.148994 0.000000 10 N 15.678414 14.249804 13.696015 7.633199 0.000000 11 C 1.355071 1.320910 2.090696 7.804310 15.414388 12 C 1.323236 2.200137 1.340132 7.186884 14.608387 13 C 3.609593 2.432432 1.452929 4.917312 12.394951 14 C 4.477717 2.869619 2.437262 3.778323 11.396419 15 C 4.908240 3.725920 3.280216 3.578920 10.942495 16 C 5.522395 4.199304 4.190917 3.980644 11.055062 17 C 6.093100 5.139385 5.117366 4.769428 11.249667 18 C 6.353564 5.808000 5.486495 5.035567 11.093670 19 C 5.624630 5.333263 4.734178 4.995377 11.315210 20 C 4.742448 4.251940 3.527582 4.469517 11.385700 21 C 5.768846 4.327143 3.756179 2.409094 9.969784 22 C 7.076982 5.392176 5.045153 1.301699 8.892144 23 C 9.189246 7.256996 7.183334 2.307275 7.781929 24 C 9.292033 7.566203 7.256658 1.377066 6.880176 25 C 10.617075 8.979285 8.586404 2.459749 5.404346 26 C 11.798404 10.040867 9.746100 3.737690 4.845917 27 C 13.030467 11.342532 10.983429 4.877318 3.522987 28 C 13.199974 11.689116 11.193647 5.074871 2.609861 29 C 12.164279 10.800566 10.208128 4.229839 3.523505 30 C 10.838871 9.427109 8.867670 2.846135 4.846649 31 C 14.557459 13.095118 12.564560 6.476891 1.174410 32 H 2.151204 2.100231 3.131405 8.554090 16.161109 33 H 2.151206 3.228117 2.128580 7.334046 14.530813 34 H 5.847075 4.195176 4.457541 4.075434 11.154061 35 H 7.381192 6.887686 6.570629 5.489507 10.831652 36 H 6.016153 4.873160 4.029893 2.575818 9.748587 37 H 10.051097 8.035818 8.076432 3.350270 7.744494 38 H 11.845986 9.957024 9.790518 4.092119 5.646414 39 H 13.941971 12.180669 11.882687 5.839552 3.503589 40 H 12.476763 11.273166 10.586023 4.862390 3.504631 41 H 10.060143 8.801182 8.147716 2.480046 5.661791 42 H 3.934441 3.308119 2.069369 4.966291 12.183389 43 H 4.156228 2.791683 2.085171 5.149856 12.525319 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480968 2.536716 0.000000 14 C 4.054146 3.612015 1.517844 0.000000 15 C 4.643486 4.112072 2.696258 1.578180 0.000000 16 C 5.018834 5.024329 3.890497 2.589615 1.476071 17 C 5.721343 5.707487 4.983699 3.826459 2.448058 18 C 6.284801 5.839860 5.305632 4.376428 2.812232 19 C 5.786385 4.939743 4.521228 3.907051 2.443114 20 C 4.862810 3.894030 3.188273 2.690076 1.466996 21 C 5.469273 4.784465 2.599315 1.466897 1.586827 22 C 6.605622 6.170841 3.887921 2.619240 2.680050 23 C 8.505077 8.403974 6.089629 4.792481 4.887719 24 C 8.791168 8.374789 6.050735 4.834498 4.713704 25 C 10.188568 9.645524 7.336091 6.189607 5.939118 26 C 11.279518 10.864712 8.501305 7.333442 7.179369 27 C 12.569105 12.057161 9.711869 8.584780 8.345299 28 C 12.872135 12.164454 9.906094 8.852185 8.464724 29 C 11.937485 11.096774 8.933558 7.939112 7.450559 30 C 10.574318 9.793549 7.604800 6.569566 6.121431 31 C 14.267382 13.500956 11.268208 10.247455 9.819069 32 H 1.080246 3.137528 4.463068 4.870446 5.410034 33 H 3.151428 1.079548 2.875797 4.061283 4.423012 34 H 5.108684 5.453630 4.159828 2.758245 2.217400 35 H 7.335366 6.886472 6.353182 5.387843 3.813738 36 H 5.941118 4.879595 2.757045 2.175028 2.211891 37 H 9.280056 9.328552 7.031384 5.733267 5.865878 38 H 11.216782 10.979341 8.587119 7.387994 7.377951 39 H 13.423402 12.993769 10.617307 9.476393 9.294553 40 H 12.358385 11.375519 9.327417 8.419102 7.830015 41 H 9.895271 8.986977 6.909523 5.948650 5.393115 42 H 4.146790 2.666867 1.086033 2.177914 2.916951 43 H 3.904120 3.176359 1.092792 2.119450 3.567894 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412412 1.445837 0.000000 19 C 2.785150 2.390179 1.354042 0.000000 20 C 2.439420 2.727579 2.345792 1.339294 0.000000 21 C 2.639316 3.742492 4.076567 3.661209 2.644271 22 C 3.098886 4.148757 4.668494 4.602335 3.857266 23 C 4.749309 5.610056 6.343221 6.641969 6.123356 24 C 4.811366 5.548196 5.976770 6.152784 5.719982 25 C 6.043942 6.595112 6.831714 7.030217 6.759866 26 C 7.159023 7.710079 8.056088 8.351570 8.087633 27 C 8.345693 8.784825 8.996429 9.293292 9.131895 28 C 8.575658 8.896702 8.881490 9.097999 9.044318 29 C 7.679781 7.960162 7.796401 7.909516 7.886683 30 C 6.373205 6.759090 6.695628 6.786053 6.657008 31 C 9.931108 10.175396 10.074718 10.294753 10.316182 32 H 5.543432 6.167391 6.856812 6.517605 5.702924 33 H 5.509823 6.108230 5.995303 4.914035 3.917882 34 H 1.082046 2.112298 3.396599 3.867121 3.430176 35 H 3.310422 2.180536 1.088826 2.160924 3.326603 36 H 3.477922 4.396268 4.395665 3.717437 2.708341 37 H 5.579956 6.385993 7.206104 7.610328 7.134866 38 H 7.260508 7.901270 8.426830 8.776904 8.433079 39 H 9.229957 9.678712 9.961196 10.309146 10.139836 40 H 8.138738 8.315424 7.965104 8.001747 8.075482 41 H 5.783196 6.129611 5.911656 5.876405 5.767372 42 H 4.309676 5.251564 5.279804 4.283477 2.976592 43 H 4.675607 5.871667 6.293824 5.559903 4.224987 21 22 23 24 25 21 C 0.000000 22 C 1.477321 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612503 2.217144 1.367516 0.000000 25 C 4.864870 3.588926 2.539659 1.475982 0.000000 26 C 6.094354 4.721466 3.028022 2.508409 1.400609 27 C 7.280118 5.974184 4.409513 3.779666 2.421943 28 C 7.451688 6.309564 5.209350 4.270338 2.794486 29 C 6.492496 5.521925 4.950995 3.765557 2.422122 30 C 5.132697 4.136982 3.768967 2.486386 1.400046 31 C 8.830073 7.727742 6.620687 5.705774 4.229936 32 H 6.294369 7.318648 9.048300 9.453476 10.878814 33 H 5.001467 6.454836 8.791536 8.601640 9.777559 34 H 2.953039 3.062699 4.298930 4.663961 5.988956 35 H 4.927760 5.331558 6.760993 6.310187 6.976961 36 H 1.085130 2.130270 4.480417 3.913941 4.952850 37 H 4.931738 3.482765 1.080095 2.211487 2.943705 38 H 6.289450 4.841129 2.736600 2.738297 2.162816 39 H 8.220992 6.865529 5.070306 4.653187 3.404455 40 H 6.953162 6.157487 5.890430 4.632891 3.404763 41 H 4.483977 3.744237 4.036231 2.679337 2.147717 42 H 2.759084 4.154201 6.485963 6.218784 7.372163 43 H 3.083892 4.120974 6.096787 6.160509 7.452036 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788400 2.425787 1.399084 0.000000 30 C 2.413171 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454027 1.435451 2.454276 3.720591 32 H 11.912309 13.227510 13.598078 12.712979 11.340592 33 H 11.050145 12.174328 12.167224 11.030802 9.782803 34 H 6.959477 8.219147 8.623288 7.872284 6.547038 35 H 8.154198 8.974311 8.768111 7.693382 6.725099 36 H 6.256182 7.326041 7.327152 6.256755 4.968843 37 H 2.921834 4.252298 5.282879 5.304654 4.305283 38 H 1.084245 2.131026 3.384524 3.872487 3.402052 39 H 2.146626 1.083921 2.157517 3.407780 3.871986 40 H 3.872441 3.407943 2.156919 1.084046 2.147469 41 H 3.392708 3.871349 3.392072 2.144441 1.083302 42 H 8.614297 9.736382 9.782440 8.714468 7.446360 43 H 8.520907 9.749049 10.031864 9.148524 7.830551 31 32 33 34 35 31 C 0.000000 32 H 15.005779 0.000000 33 H 13.455958 4.167121 0.000000 34 H 10.010235 5.501887 6.079098 0.000000 35 H 9.871165 7.869036 6.989259 4.191389 0.000000 36 H 8.645400 6.864023 4.862329 3.962482 5.183466 37 H 6.622763 9.745150 9.769985 5.003842 7.564256 38 H 4.583034 11.781229 11.258096 6.901460 8.593671 39 H 2.675865 14.044916 13.147313 9.022946 9.925846 40 H 2.676413 13.174872 11.215838 8.455160 7.784966 41 H 4.595971 10.705957 8.909868 6.112590 5.972240 42 H 11.091302 5.195903 2.573458 4.785730 6.274799 43 H 11.396825 4.810499 3.531390 4.753214 7.328252 36 37 38 39 40 36 H 0.000000 37 H 5.552359 0.000000 38 H 6.593957 2.277415 0.000000 39 H 8.315477 4.705076 2.453569 0.000000 40 H 6.587425 6.322524 4.956499 4.303143 0.000000 41 H 4.190621 4.777861 4.296348 4.955258 2.475176 42 H 2.491890 7.491288 8.827057 10.691407 8.993252 43 H 3.229347 6.972538 8.523903 10.600543 9.605529 41 42 43 41 H 0.000000 42 H 6.652967 0.000000 43 H 7.231047 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257565 0.0643177 0.0619431 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4053393303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3711963983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1939. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452170 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004522 -0.000006488 0.000027268 2 9 0.000003564 -0.000000499 0.000000697 3 9 -0.000003955 -0.000000080 -0.000000027 4 8 0.000001124 0.000000643 0.000003232 5 1 -0.000000211 0.000000097 -0.000002499 6 7 0.000000056 0.000002335 0.000001021 7 7 -0.000005045 0.000003790 0.000000690 8 7 0.000000011 -0.000000573 0.000001089 9 7 -0.000004502 0.000011692 -0.000002671 10 7 0.009146887 -0.013150423 -0.029209917 11 6 0.000000177 0.000001282 0.000000170 12 6 0.000004480 0.000000480 -0.000000445 13 6 0.000003675 -0.000000741 0.000003469 14 6 -0.000011854 -0.000000605 -0.000016451 15 6 0.000001130 0.000006064 0.000017785 16 6 -0.000002422 -0.000002768 -0.000002022 17 6 -0.000002111 -0.000004381 -0.000002946 18 6 -0.000000872 0.000002823 -0.000000174 19 6 -0.000001696 -0.000007085 -0.000001484 20 6 0.000001055 0.000009393 -0.000001356 21 6 0.000008750 -0.000004088 0.000001889 22 6 -0.000007203 0.000024042 0.000022090 23 6 -0.000005903 -0.000018184 -0.000009601 24 6 0.000010229 0.000022288 0.000009867 25 6 0.000017993 -0.000033876 -0.000074713 26 6 -0.000045024 -0.000005237 0.000130002 27 6 -0.000043488 -0.000357533 -0.000053987 28 6 -0.000227350 0.000319357 0.000721571 29 6 0.000141616 0.000218707 -0.000256288 30 6 -0.000023290 0.000097084 0.000088297 31 6 -0.008952799 0.012865663 0.028585408 32 1 0.000000979 0.000001392 -0.000000028 33 1 -0.000000548 0.000002264 -0.000000118 34 1 -0.000001094 -0.000000194 0.000002298 35 1 -0.000001062 -0.000001999 0.000001800 36 1 0.000005934 -0.000006429 0.000002801 37 1 -0.000000275 -0.000003958 -0.000000879 38 1 -0.000002238 0.000008779 0.000016390 39 1 0.000005820 0.000001810 -0.000010068 40 1 -0.000001854 -0.000011591 -0.000005249 41 1 -0.000003666 0.000006085 0.000013103 42 1 -0.000004921 0.000004269 -0.000002360 43 1 0.000004424 0.000006392 0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.029209917 RMS 0.004104839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313530 RMS 0.002169242 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 -- RFO/linear search Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329774 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99867 -0.00001 0.00000 -0.00001 -0.00001 2.99866 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55877 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A7 2.27727 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92393 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89049 0.00000 0.00000 0.00000 0.00000 1.89050 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00358 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A26 2.02322 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A30 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11429 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12871 -0.00001 0.00000 -0.00001 -0.00001 2.12870 A47 1.92576 0.00000 0.00000 0.00000 0.00000 1.92577 A48 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19521 -0.00001 0.00000 -0.00002 -0.00002 2.19519 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10212 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13236 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12362 -0.00000 0.00000 -0.00000 -0.00000 3.12362 D5 -0.84854 -0.00000 0.00000 -0.00000 -0.00000 -0.84854 D6 1.67866 0.00000 0.00000 0.00000 0.00000 1.67866 D7 2.90057 -0.00000 0.00000 -0.00000 -0.00000 2.90057 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84244 0.00000 0.00000 0.00001 0.00001 -0.84243 D21 -2.99689 0.00000 0.00000 0.00001 0.00001 -2.99688 D22 1.21339 0.00000 0.00000 0.00001 0.00001 1.21339 D23 2.27017 0.00000 0.00000 0.00001 0.00001 2.27018 D24 0.11572 0.00000 0.00000 0.00001 0.00001 0.11573 D25 -1.95719 0.00000 0.00000 0.00000 0.00000 -1.95718 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D30 1.17847 -0.00000 0.00000 -0.00000 -0.00000 1.17847 D31 -1.30553 -0.00000 0.00000 -0.00000 -0.00000 -1.30554 D32 -2.61149 -0.00000 0.00000 -0.00000 -0.00000 -2.61149 D33 -2.99303 -0.00000 0.00000 -0.00000 -0.00000 -2.99303 D34 0.80616 -0.00000 0.00000 -0.00000 -0.00000 0.80615 D35 -0.49980 -0.00000 0.00000 -0.00000 -0.00000 -0.49981 D36 -0.89593 -0.00000 0.00000 -0.00000 -0.00000 -0.89593 D37 2.90325 -0.00000 0.00000 -0.00000 -0.00000 2.90325 D38 1.59730 -0.00000 0.00000 -0.00000 -0.00000 1.59729 D39 -0.03287 -0.00000 0.00000 -0.00000 -0.00000 -0.03288 D40 -2.58408 -0.00000 0.00000 -0.00000 -0.00000 -2.58408 D41 2.44140 0.00000 0.00000 0.00000 0.00000 2.44140 D42 -0.10981 0.00000 0.00000 0.00000 0.00000 -0.10980 D43 0.08213 -0.00000 0.00000 -0.00000 -0.00000 0.08213 D44 2.67901 -0.00000 0.00000 -0.00000 -0.00000 2.67901 D45 -2.39981 -0.00000 0.00000 -0.00000 -0.00000 -2.39981 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87285 -0.00000 0.00000 -0.00000 -0.00000 -2.87285 D48 0.28477 0.00000 0.00000 0.00000 0.00000 0.28478 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90596 0.00000 0.00000 0.00000 0.00000 2.90596 D51 2.31282 0.00000 0.00000 0.00000 0.00000 2.31283 D52 -0.81274 0.00000 0.00000 0.00000 0.00000 -0.81274 D53 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D54 3.06253 -0.00000 0.00000 -0.00000 -0.00000 3.06252 D55 -2.55517 0.00000 0.00000 0.00000 0.00000 -2.55516 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57429 0.00000 0.00000 0.00000 0.00000 -2.57429 D61 2.28066 0.00000 0.00000 0.00001 0.00001 2.28067 D62 -0.05609 0.00000 0.00000 0.00000 0.00000 -0.05609 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D66 2.91806 -0.00000 0.00000 -0.00000 -0.00000 2.91805 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48159 0.00000 0.00000 0.00000 0.00000 0.48159 D70 -2.49321 0.00000 0.00000 0.00000 0.00000 -2.49320 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71498 -0.00000 0.00000 -0.00000 -0.00000 2.71497 D73 2.79696 -0.00000 0.00000 -0.00000 -0.00000 2.79696 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05423 0.00001 0.00000 0.00002 0.00002 -0.05422 D76 3.07074 0.00001 0.00000 0.00002 0.00002 3.07075 D77 1.28305 0.00001 0.00000 0.00001 0.00001 1.28306 D78 -1.87517 0.00001 0.00000 0.00001 0.00001 -1.87516 D79 -2.67193 0.00001 0.00000 0.00001 0.00001 -2.67192 D80 0.45304 0.00001 0.00000 0.00001 0.00001 0.45305 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D83 -3.12268 0.00000 0.00000 0.00000 0.00000 -3.12268 D84 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D85 -2.95867 0.00001 0.00000 0.00001 0.00001 -2.95866 D86 0.18353 0.00001 0.00000 0.00001 0.00001 0.18354 D87 0.19312 0.00001 0.00000 0.00001 0.00001 0.19313 D88 -2.94786 0.00001 0.00000 0.00001 0.00001 -2.94785 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02127 0.00000 0.00000 0.00000 0.00000 0.02127 D91 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12519 0.00000 0.00000 0.00000 0.00000 3.12519 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044211 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.227027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724823 5.242347 7.313933 2 9 0 -1.080021 8.010006 3.878951 3 9 0 3.941712 9.709687 4.072341 4 8 0 3.115202 5.632685 4.851661 5 1 0 3.284087 5.417963 3.912560 6 7 0 5.203921 7.490352 0.929231 7 7 0 4.350406 6.050442 2.435785 8 7 0 4.957031 7.086135 3.063742 9 7 0 2.066624 7.505306 8.474805 10 7 0 -0.531850 9.406049 15.366220 11 6 0 4.522479 6.341840 1.158960 12 6 0 5.454875 7.931860 2.151133 13 6 0 4.960988 7.155291 4.515016 14 6 0 3.562929 6.916713 5.055720 15 6 0 2.448831 8.029974 4.955276 16 6 0 1.092566 7.556761 4.615563 17 6 0 0.153243 8.430789 4.205201 18 6 0 0.393628 9.849707 4.344247 19 6 0 1.682827 10.263367 4.327591 20 6 0 2.691131 9.393841 4.472323 21 6 0 3.118097 7.538639 6.307563 22 6 0 2.336947 6.872502 7.369883 23 6 0 1.065125 5.466577 8.880049 24 6 0 1.345147 6.721040 9.346975 25 6 0 0.942669 7.282432 10.651284 26 6 0 0.402445 6.472297 11.658145 27 6 0 0.018631 7.014494 12.873919 28 6 0 0.177412 8.386653 13.101530 29 6 0 0.722534 9.205927 12.106727 30 6 0 1.100666 8.652330 10.893688 31 6 0 -0.216532 8.952954 14.359706 32 1 0 4.143524 5.702624 0.374914 33 1 0 5.979560 8.837239 2.416498 34 1 0 0.857078 6.505224 4.713742 35 1 0 -0.447598 10.487080 4.611894 36 1 0 3.762738 8.312123 6.712120 37 1 0 0.507173 4.674475 9.357412 38 1 0 0.287341 5.405410 11.503004 39 1 0 -0.397432 6.379977 13.647964 40 1 0 0.846133 10.268015 12.285129 41 1 0 1.523027 9.280598 10.118819 42 1 0 5.360722 8.121157 4.809609 43 1 0 5.604160 6.365115 4.910168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227445 0.000000 3 F 5.948079 5.305102 0.000000 4 O 2.854523 4.919118 4.232305 0.000000 5 H 3.745862 5.075948 4.344754 0.978028 0.000000 6 N 7.610655 6.961237 4.049415 4.816548 4.108627 7 N 5.598485 5.950811 4.029319 2.745307 1.928194 8 N 5.648969 6.161501 2.988506 2.949832 2.510385 9 N 2.566210 5.592671 5.268485 4.211104 5.162683 10 N 9.341751 11.584765 12.151406 11.751392 12.714265 11 C 6.849778 6.447413 4.490821 4.014894 3.157447 12 C 6.913847 6.759906 3.023470 4.248898 3.759604 13 C 4.686796 6.134241 2.785646 2.416317 2.488627 14 C 3.358819 4.912949 2.985166 1.375074 1.905471 15 C 3.722676 3.689400 2.414477 2.490338 2.933856 16 C 3.610742 2.338410 3.612175 2.801583 3.141884 17 C 4.722313 1.343294 4.000715 4.125591 4.354876 18 C 5.640823 2.402632 3.561240 5.044572 5.308621 19 C 5.842144 3.593361 2.339717 4.875405 5.119983 20 C 5.122831 4.060625 1.350443 3.803949 4.058637 21 C 2.868266 4.872837 3.223043 2.398400 3.203258 22 C 1.742192 5.015595 4.636666 2.912777 3.868571 23 C 1.714118 6.006801 7.028001 4.523087 5.440782 24 C 2.542429 6.118999 6.595144 4.952318 5.915265 25 C 3.988938 7.105289 7.626816 6.409149 7.373526 26 C 4.704640 8.067101 8.975050 7.375108 8.331240 27 C 6.079887 9.116333 10.006118 8.709464 9.670474 28 C 6.765901 9.315523 9.871506 9.180157 10.144049 29 C 6.299636 8.507393 8.669962 8.433795 9.383741 30 C 4.983192 7.373908 7.464605 7.048596 7.997788 31 C 8.196363 10.558455 11.121759 10.607900 11.571229 32 H 7.362877 6.699829 5.456028 4.593866 3.651658 33 H 7.416934 7.256774 2.766913 4.940014 4.603827 34 H 3.018084 2.591061 4.493878 2.424762 2.777481 35 H 6.287102 2.659522 4.490156 6.026291 6.333284 36 H 3.733470 5.618757 2.992265 3.325658 4.054973 37 H 2.445599 6.607457 8.067304 5.293559 6.157145 38 H 4.431846 8.171890 9.332523 7.231100 8.160606 39 H 6.776290 9.927564 11.027588 9.501157 10.452614 40 H 7.123358 8.914735 8.794557 9.049387 9.978304 41 H 4.920933 6.879405 6.526412 6.601912 7.519237 42 H 5.270574 6.508583 2.254015 3.352107 3.524822 43 H 4.699782 6.960414 3.827774 2.595148 2.697232 6 7 8 9 10 6 N 0.000000 7 N 2.252007 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171814 6.618312 6.148964 0.000000 10 N 15.652336 14.222963 13.669703 7.606346 0.000000 11 C 1.355072 1.320910 2.090695 7.804259 15.387718 12 C 1.323236 2.200139 1.340132 7.186864 14.582614 13 C 3.609590 2.432428 1.452927 4.917294 12.368743 14 C 4.477704 2.869600 2.437253 3.778295 11.369715 15 C 4.908233 3.725905 3.280213 3.578888 10.916309 16 C 5.522382 4.199280 4.190910 3.980601 11.028836 17 C 6.093091 5.139364 5.117363 4.769387 11.224474 18 C 6.353567 5.807988 5.486499 5.035538 11.069654 19 C 5.624640 5.333258 4.734188 4.995356 11.291197 20 C 4.742456 4.251940 3.527593 4.469500 11.360667 21 C 5.768835 4.327122 3.756171 2.409075 9.943269 22 C 7.076954 5.392135 5.045129 1.301679 8.865115 23 C 9.189168 7.256894 7.183267 2.307301 7.755010 24 C 9.291953 7.566097 7.256584 1.377055 6.853007 25 C 10.616960 8.979137 8.586294 2.459677 5.377227 26 C 11.798314 10.040731 9.746015 3.737680 4.819712 27 C 13.030320 11.342324 10.983283 4.877230 3.497733 28 C 13.199774 11.688878 11.193449 5.074690 2.582836 29 C 12.163982 10.800262 10.207843 4.229604 3.498260 30 C 10.838695 9.426917 8.867501 2.846004 4.820450 31 C 14.556723 13.094326 12.563820 6.476152 1.147951 32 H 2.151204 2.100230 3.131404 8.554029 16.134241 33 H 2.151205 3.228119 2.128581 7.334044 14.505768 34 H 5.847055 4.195147 4.457530 4.075385 11.127408 35 H 7.381196 6.887674 6.570633 5.489478 10.808851 36 H 6.016156 4.873151 4.029894 2.575813 9.722839 37 H 10.051012 8.035711 8.076362 3.350296 7.718363 38 H 11.845861 9.956858 9.790403 4.092115 5.621444 39 H 13.941817 12.180456 11.882537 5.839479 3.482468 40 H 12.476464 11.272863 10.585737 4.862174 3.483525 41 H 10.059945 8.800965 8.147525 2.479908 5.636797 42 H 3.934443 3.308117 2.069369 4.966288 12.157935 43 H 4.156226 2.791683 2.085171 5.149838 12.499077 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480964 2.536716 0.000000 14 C 4.054128 3.612009 1.517844 0.000000 15 C 4.643471 4.112073 2.696262 1.578181 0.000000 16 C 5.018809 5.024327 3.890499 2.589613 1.476073 17 C 5.721321 5.707489 4.983703 3.826457 2.448058 18 C 6.284790 5.839872 5.305640 4.376428 2.812231 19 C 5.786382 4.939762 4.521239 3.907052 2.443112 20 C 4.862810 3.894046 3.188288 2.690083 1.466999 21 C 5.469254 4.784461 2.599313 1.466895 1.586823 22 C 6.605582 6.170824 3.887908 2.619224 2.680035 23 C 8.504975 8.403918 6.089583 4.792433 4.887688 24 C 8.791065 8.374729 6.050678 4.834430 4.713644 25 C 10.188424 9.645431 7.335996 6.189495 5.939011 26 C 11.279387 10.864651 8.501240 7.333361 7.179311 27 C 12.568905 12.057050 9.711744 8.584628 8.345177 28 C 12.871902 12.164278 9.905911 8.851978 8.464516 29 C 11.937176 11.096493 8.933290 7.938831 7.450250 30 C 10.574124 9.793390 7.604648 6.569397 6.121243 31 C 14.266598 13.500250 11.267485 10.246695 9.818317 32 H 1.080246 3.137529 4.463064 4.870426 5.410015 33 H 3.151429 1.079548 2.875798 4.061283 4.423021 34 H 5.108653 5.453622 4.159827 2.758243 2.217404 35 H 7.335355 6.886486 6.353189 5.387842 3.813737 36 H 5.941112 4.879604 2.757051 2.175030 2.211891 37 H 9.279946 9.328492 7.031338 5.733221 5.865851 38 H 11.216619 10.979247 8.587027 7.387895 7.377881 39 H 13.423196 12.993651 10.617180 9.476244 9.294435 40 H 12.358075 11.375236 9.327151 8.418822 7.829701 41 H 9.895053 8.986798 6.909349 5.948456 5.392898 42 H 4.146789 2.666870 1.086033 2.177915 2.916958 43 H 3.904119 3.176358 1.092792 2.119450 3.567898 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785149 2.390177 1.354040 0.000000 20 C 2.439424 2.727581 2.345791 1.339291 0.000000 21 C 2.639312 3.742488 4.076564 3.661207 2.644273 22 C 3.098867 4.148739 4.668481 4.602324 3.857259 23 C 4.749259 5.610016 6.343204 6.641960 6.123344 24 C 4.811287 5.548126 5.976724 6.152749 5.719944 25 C 6.043811 6.594991 6.831623 7.030143 6.759787 26 C 7.158930 7.710004 8.056059 8.351563 8.087616 27 C 8.345527 8.784684 8.996353 9.293247 9.131832 28 C 8.575422 8.896471 8.881289 9.097821 9.044137 29 C 7.679467 7.959839 7.796072 7.909191 7.886368 30 C 6.373005 6.758886 6.695431 6.785867 6.656827 31 C 9.930328 10.174642 10.074020 10.294080 10.315484 32 H 5.543400 6.167360 6.856794 6.517596 5.702919 33 H 5.509830 6.108243 5.995327 4.914065 3.917907 34 H 1.082046 2.112297 3.396598 3.867120 3.430181 35 H 3.310421 2.180537 1.088826 2.160923 3.326601 36 H 3.477922 4.396268 4.395667 3.717440 2.708347 37 H 5.579909 6.385956 7.206091 7.610320 7.134856 38 H 7.260409 7.901191 8.426796 8.776884 8.433046 39 H 9.229798 9.678576 9.961122 10.309100 10.139772 40 H 8.138419 8.315090 7.964757 8.001406 8.075155 41 H 5.782969 6.129385 5.911439 5.876197 5.767166 42 H 4.309682 5.251573 5.279817 4.283494 2.976610 43 H 4.675607 5.871668 6.293830 5.559912 4.225001 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612456 2.217093 1.367520 0.000000 25 C 4.864776 3.588823 2.539606 1.475931 0.000000 26 C 6.094306 4.721404 3.027942 2.508399 1.400688 27 C 7.280003 5.974040 4.409330 3.779562 2.421929 28 C 7.451493 6.309360 5.209202 4.270194 2.794392 29 C 6.492216 5.521675 4.950915 3.765440 2.422107 30 C 5.132531 4.136832 3.768956 2.486358 1.400123 31 C 8.829328 7.726976 6.619978 5.705064 4.229276 32 H 6.294345 7.318602 9.048181 9.453357 10.878652 33 H 5.001472 6.454831 8.791503 8.601604 9.777495 34 H 2.953036 3.062677 4.298859 4.663865 5.988805 35 H 4.927756 5.331545 6.760986 6.310149 6.976880 36 H 1.085129 2.130267 4.480420 3.913917 4.952784 37 H 4.931727 3.482767 1.080097 2.211501 2.943671 38 H 6.289392 4.841068 2.736527 2.738303 2.162890 39 H 8.220883 6.865400 5.070146 4.653108 3.404465 40 H 6.952885 6.157246 5.890360 4.632796 3.404772 41 H 4.483786 3.744067 4.036209 2.679314 2.147791 42 H 2.759087 4.154197 6.485941 6.218750 7.372098 43 H 3.083891 4.120961 6.096734 6.160449 7.451938 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788622 2.426199 1.399286 0.000000 30 C 2.413390 2.788301 2.407810 1.385971 0.000000 31 C 3.719573 2.453669 1.434885 2.453926 3.720035 32 H 11.912152 13.227277 13.597824 12.712661 11.340387 33 H 11.050122 12.174265 12.167081 11.030539 9.782666 34 H 6.959347 8.218931 8.623034 7.871984 6.546842 35 H 8.154183 8.974256 8.767916 7.693055 6.724907 36 H 6.256172 7.325977 7.326983 6.256477 4.968690 37 H 2.921730 4.252079 5.282748 5.304636 4.305312 38 H 1.084236 2.130907 3.384551 3.872700 3.402243 39 H 2.146557 1.083912 2.157726 3.408185 3.872199 40 H 3.872653 3.408348 2.157133 1.084037 2.147401 41 H 3.392902 3.871565 3.392106 2.144329 1.083297 42 H 8.614272 9.736310 9.782287 8.714209 7.446223 43 H 8.520828 9.748905 10.031681 9.148276 7.830410 31 32 33 34 35 31 C 0.000000 32 H 15.004970 0.000000 33 H 13.455302 4.167122 0.000000 34 H 10.009428 5.501847 6.079099 0.000000 35 H 9.870500 7.869017 6.989285 4.191388 0.000000 36 H 8.644699 6.864013 4.862347 3.962482 5.183466 37 H 6.622090 9.745020 9.769949 5.003773 7.564252 38 H 4.582544 11.781039 11.258038 6.901324 8.593655 39 H 2.675726 14.044677 13.147243 9.022738 9.925793 40 H 2.676287 13.174552 11.215573 8.454858 7.784618 41 H 4.595491 10.705727 8.909714 6.112369 5.972034 42 H 11.090626 5.195902 2.573464 4.785733 6.274812 43 H 11.396101 4.810498 3.531390 4.753210 7.328257 36 37 38 39 40 36 H 0.000000 37 H 5.552364 0.000000 38 H 6.593932 2.277313 0.000000 39 H 8.315415 4.704879 2.453477 0.000000 40 H 6.587148 6.322508 4.956703 4.303558 0.000000 41 H 4.190446 4.777873 4.296508 4.955465 2.475092 42 H 2.491901 7.491266 8.827005 10.691331 8.992993 43 H 3.229351 6.972483 8.523795 10.600396 9.605285 41 42 43 41 H 0.000000 42 H 6.652812 0.000000 43 H 7.230887 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258389 0.0643748 0.0619956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2771429698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2429897926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2637 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464441 A.U. after 11 cycles NFock= 11 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 0.000022652 -0.000000748 -0.000017421 2 9 -0.000003533 -0.000002769 -0.000001438 3 9 0.000000930 0.000001858 -0.000000855 4 8 0.000005534 -0.000000670 -0.000005577 5 1 -0.000000399 0.000002676 0.000001199 6 7 -0.000000514 0.000001946 -0.000001048 7 7 -0.000003208 0.000005167 -0.000001368 8 7 0.000002083 -0.000000593 -0.000001010 9 7 -0.000003977 -0.000007239 -0.000001537 10 7 -0.008296281 0.011922428 0.026486374 11 6 0.000000746 0.000002044 -0.000000400 12 6 0.000003729 -0.000001111 0.000000739 13 6 -0.000000085 -0.000000231 0.000003873 14 6 -0.000010265 -0.000000398 -0.000007879 15 6 -0.000002957 0.000015584 0.000007019 16 6 0.000003682 -0.000001029 -0.000002707 17 6 0.000002411 0.000001592 -0.000000120 18 6 -0.000002820 -0.000002975 -0.000000555 19 6 -0.000001903 0.000004237 -0.000000968 20 6 -0.000002426 -0.000007320 0.000000291 21 6 0.000010284 -0.000011373 0.000000526 22 6 -0.000002757 -0.000015132 -0.000022747 23 6 -0.000001927 0.000018681 0.000003861 24 6 -0.000004145 -0.000023228 -0.000007009 25 6 -0.000019233 0.000030186 0.000066337 26 6 0.000054663 -0.000000123 -0.000112922 27 6 0.000038537 0.000321759 0.000048323 28 6 0.000205826 -0.000292456 -0.000654132 29 6 -0.000129331 -0.000200352 0.000232791 30 6 0.000006495 -0.000087005 -0.000085210 31 6 0.008117457 -0.011671096 -0.025919592 32 1 0.000000989 0.000001391 -0.000000190 33 1 -0.000000612 0.000002267 0.000000064 34 1 0.000000104 0.000000007 0.000004602 35 1 -0.000001862 -0.000001249 0.000000921 36 1 0.000006986 -0.000004700 0.000000025 37 1 0.000001095 0.000002729 -0.000000246 38 1 0.000006733 -0.000010760 -0.000014430 39 1 -0.000003234 -0.000005048 0.000009337 40 1 -0.000001418 0.000008675 0.000004946 41 1 0.000002788 -0.000006755 -0.000011305 42 1 -0.000005339 0.000004991 -0.000002561 43 1 0.000004501 0.000006143 0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.026486374 RMS 0.003722182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208020 RMS 0.001967024 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 -- RFO/linear search Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329687 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99866 0.00000 0.00000 0.00001 0.00001 2.99867 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55877 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A7 2.27728 -0.00000 0.00000 -0.00000 -0.00000 2.27727 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00358 0.00000 0.00000 0.00000 0.00000 2.00359 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00844 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02322 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A30 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A31 2.09763 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12870 0.00000 0.00000 0.00000 0.00000 2.12871 A47 1.92577 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A48 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19519 0.00001 0.00000 0.00002 0.00002 2.19520 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12362 -0.00000 0.00000 -0.00000 -0.00000 3.12361 D5 -0.84854 -0.00000 0.00000 -0.00000 -0.00000 -0.84855 D6 1.67866 -0.00000 0.00000 -0.00000 -0.00000 1.67866 D7 2.90057 0.00000 0.00000 0.00000 0.00000 2.90057 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84243 0.00000 0.00000 0.00001 0.00001 -0.84243 D21 -2.99688 0.00000 0.00000 0.00001 0.00001 -2.99688 D22 1.21339 0.00000 0.00000 0.00001 0.00001 1.21340 D23 2.27018 0.00000 0.00000 0.00000 0.00000 2.27018 D24 0.11573 0.00000 0.00000 0.00001 0.00001 0.11573 D25 -1.95718 0.00000 0.00000 0.00001 0.00001 -1.95718 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D30 1.17847 -0.00000 0.00000 -0.00000 -0.00000 1.17846 D31 -1.30554 -0.00000 0.00000 -0.00000 -0.00000 -1.30554 D32 -2.61149 -0.00000 0.00000 -0.00000 -0.00000 -2.61150 D33 -2.99303 -0.00000 0.00000 -0.00000 -0.00000 -2.99303 D34 0.80615 -0.00000 0.00000 -0.00000 -0.00000 0.80615 D35 -0.49981 -0.00000 0.00000 -0.00000 -0.00000 -0.49981 D36 -0.89593 -0.00000 0.00000 -0.00000 -0.00000 -0.89594 D37 2.90325 -0.00000 0.00000 -0.00000 -0.00000 2.90324 D38 1.59729 -0.00000 0.00000 -0.00000 -0.00000 1.59729 D39 -0.03288 0.00000 0.00000 0.00001 0.00001 -0.03287 D40 -2.58408 0.00000 0.00000 0.00001 0.00001 -2.58408 D41 2.44140 0.00000 0.00000 0.00000 0.00000 2.44141 D42 -0.10980 0.00000 0.00000 0.00001 0.00001 -0.10980 D43 0.08213 -0.00000 0.00000 -0.00000 -0.00000 0.08212 D44 2.67901 -0.00000 0.00000 -0.00000 -0.00000 2.67901 D45 -2.39981 -0.00000 0.00000 -0.00000 -0.00000 -2.39981 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87285 0.00000 0.00000 0.00000 0.00000 -2.87284 D48 0.28478 0.00000 0.00000 0.00001 0.00001 0.28478 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90596 0.00000 0.00000 0.00000 0.00000 2.90596 D51 2.31283 0.00000 0.00000 0.00000 0.00000 2.31283 D52 -0.81274 0.00000 0.00000 0.00000 0.00000 -0.81273 D53 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D54 3.06252 -0.00000 0.00000 -0.00000 -0.00000 3.06252 D55 -2.55516 0.00000 0.00000 0.00000 0.00000 -2.55516 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23754 D60 -2.57429 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28067 -0.00000 0.00000 -0.00000 -0.00000 2.28066 D62 -0.05609 0.00000 0.00000 0.00000 0.00000 -0.05609 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D66 2.91805 -0.00000 0.00000 -0.00000 -0.00000 2.91805 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48159 -0.00000 0.00000 -0.00000 -0.00000 0.48159 D70 -2.49320 0.00000 0.00000 0.00000 0.00000 -2.49320 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71497 -0.00000 0.00000 -0.00000 -0.00000 2.71497 D73 2.79696 -0.00000 0.00000 -0.00000 -0.00000 2.79696 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05422 0.00001 0.00000 0.00001 0.00001 -0.05420 D76 3.07075 0.00001 0.00000 0.00001 0.00001 3.07077 D77 1.28306 0.00001 0.00000 0.00002 0.00002 1.28307 D78 -1.87516 0.00001 0.00000 0.00002 0.00002 -1.87514 D79 -2.67192 0.00001 0.00000 0.00001 0.00001 -2.67191 D80 0.45305 0.00001 0.00000 0.00001 0.00001 0.45306 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D83 -3.12268 0.00000 0.00000 0.00000 0.00000 -3.12268 D84 0.00912 0.00000 0.00000 0.00000 0.00000 0.00913 D85 -2.95866 0.00001 0.00000 0.00002 0.00002 -2.95864 D86 0.18354 0.00001 0.00000 0.00002 0.00002 0.18356 D87 0.19313 0.00001 0.00000 0.00002 0.00002 0.19315 D88 -2.94785 0.00001 0.00000 0.00002 0.00002 -2.94783 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02127 0.00000 0.00000 0.00000 0.00000 0.02127 D91 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12519 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725010 5.242016 7.313201 2 9 0 -1.079832 8.009922 3.878350 3 9 0 3.941908 9.709576 4.071882 4 8 0 3.115403 5.632526 4.850892 5 1 0 3.284293 5.417884 3.911775 6 7 0 5.204165 7.490527 0.928618 7 7 0 4.350632 6.050490 2.435040 8 7 0 4.957243 7.086132 3.063093 9 7 0 2.066792 7.504905 8.474201 10 7 0 -0.539154 9.415983 15.389587 11 6 0 4.522723 6.341994 1.158241 12 6 0 5.455098 7.931933 2.150562 13 6 0 4.961179 7.155173 4.514376 14 6 0 3.563119 6.916541 5.055054 15 6 0 2.449018 8.029805 4.954690 16 6 0 1.092755 7.556621 4.614939 17 6 0 0.153434 8.430681 4.204636 18 6 0 0.393821 9.849588 4.343785 19 6 0 1.683021 10.263248 4.327164 20 6 0 2.691323 9.393704 4.471838 21 6 0 3.118280 7.538369 6.306947 22 6 0 2.337127 6.872158 7.369227 23 6 0 1.065307 5.466181 8.879352 24 6 0 1.345312 6.720613 9.346361 25 6 0 0.942819 7.281953 10.650745 26 6 0 0.402644 6.471860 11.657555 27 6 0 0.018824 7.014106 12.873423 28 6 0 0.177527 8.386055 13.101140 29 6 0 0.722552 9.205227 12.106484 30 6 0 1.100746 8.651757 10.893290 31 6 0 -0.216574 8.952502 14.359846 32 1 0 4.143783 5.702842 0.374136 33 1 0 5.979776 8.837292 2.416010 34 1 0 0.857266 6.505077 4.713042 35 1 0 -0.447407 10.486942 4.611475 36 1 0 3.762921 8.311825 6.711559 37 1 0 0.507358 4.674054 9.356672 38 1 0 0.287547 5.404965 11.502392 39 1 0 -0.397225 6.379545 13.647453 40 1 0 0.846123 10.267315 12.284965 41 1 0 1.523086 9.280120 10.118479 42 1 0 5.360901 8.121020 4.809047 43 1 0 5.604355 6.364971 4.909472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227490 0.000000 3 F 5.948098 5.305106 0.000000 4 O 2.854585 4.919131 4.232292 0.000000 5 H 3.745930 5.075960 4.344733 0.978027 0.000000 6 N 7.610731 6.961272 4.049393 4.816568 4.108647 7 N 5.598569 5.950837 4.029295 2.745328 1.928215 8 N 5.649027 6.161518 2.988481 2.949842 2.510393 9 N 2.566204 5.592686 5.268495 4.211147 5.162722 10 N 9.368909 11.609390 12.176065 11.778558 12.741418 11 C 6.849867 6.447449 4.490797 4.014918 3.157473 12 C 6.913903 6.759930 3.023446 4.248909 3.759616 13 C 4.686831 6.134243 2.785621 2.416317 2.488624 14 C 3.358855 4.912953 2.985155 1.375073 1.905467 15 C 3.722705 3.689402 2.414477 2.490339 2.933853 16 C 3.610785 2.338414 3.612173 2.801592 3.141891 17 C 4.722352 1.343297 4.000716 4.125600 4.354882 18 C 5.640853 2.402634 3.561244 5.044579 5.308622 19 C 5.842170 3.593364 2.339720 4.875407 5.119978 20 C 5.122853 4.060627 1.350445 3.803943 4.058624 21 C 2.868273 4.872842 3.223044 2.398404 3.203259 22 C 1.742179 5.015610 4.636673 2.912801 3.868592 23 C 1.714143 6.006851 7.028015 4.523169 5.440869 24 C 2.542471 6.119052 6.595175 4.952413 5.915360 25 C 3.989031 7.105378 7.626881 6.409292 7.373668 26 C 4.704740 8.067181 8.975055 7.375242 8.331379 27 C 6.080086 9.116471 10.006162 8.709683 9.670696 28 C 6.766086 9.315702 9.871665 9.180394 10.144283 29 C 6.299804 8.507617 8.670262 8.434070 9.384015 30 C 4.983279 7.374026 7.464769 7.048771 7.997960 31 C 8.197113 10.559140 11.122425 10.608700 11.572026 32 H 7.362978 6.699873 5.456005 4.593893 3.651686 33 H 7.416975 7.256793 2.766893 4.940021 4.603834 34 H 3.018134 2.591065 4.493875 2.424774 2.777495 35 H 6.287127 2.659523 4.490160 6.026299 6.333287 36 H 3.733468 5.618761 2.992263 3.325658 4.054968 37 H 2.445614 6.607511 8.067317 5.293640 6.157236 38 H 4.431949 8.171998 9.332551 7.231252 8.160767 39 H 6.776473 9.927711 11.027634 9.501372 10.452836 40 H 7.123518 8.914949 8.794867 9.049660 9.978576 41 H 4.921041 6.879521 6.526597 6.602112 7.519435 42 H 5.270593 6.508577 2.253988 3.352105 3.524817 43 H 4.699815 6.960419 3.827749 2.595147 2.697232 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171850 6.618362 6.148997 0.000000 10 N 15.678416 14.249802 13.696023 7.633200 0.000000 11 C 1.355071 1.320910 2.090696 7.804308 15.414384 12 C 1.323236 2.200137 1.340132 7.186890 14.608397 13 C 3.609593 2.432433 1.452929 4.917317 12.394965 14 C 4.477719 2.869616 2.437263 3.778324 11.396422 15 C 4.908250 3.725918 3.280221 3.578907 10.942474 16 C 5.522411 4.199304 4.190925 3.980619 11.055017 17 C 6.093116 5.139382 5.117373 4.769401 11.249606 18 C 6.353577 5.807995 5.486500 5.035545 11.093611 19 C 5.624638 5.333255 4.734181 4.995363 11.315173 20 C 4.742454 4.251933 3.527584 4.469509 11.385681 21 C 5.768849 4.327140 3.756180 2.409095 9.969786 22 C 7.076986 5.392174 5.045154 1.301699 8.892144 23 C 9.189249 7.256992 7.183333 2.307275 7.781928 24 C 9.292035 7.566200 7.256659 1.377066 6.880176 25 C 10.617077 8.979282 8.586408 2.459749 5.404346 26 C 11.798405 10.040864 9.746100 3.737688 4.845917 27 C 13.030469 11.342529 10.983431 4.877316 3.522987 28 C 13.199976 11.689113 11.193653 5.074871 2.609861 29 C 12.164281 10.800563 10.208138 4.229841 3.523505 30 C 10.838874 9.427107 8.867679 2.846138 4.846649 31 C 14.557461 13.095116 12.564567 6.476891 1.174410 32 H 2.151204 2.100231 3.131405 8.554086 16.161098 33 H 2.151206 3.228117 2.128580 7.334055 14.530830 34 H 5.847094 4.195182 4.457551 4.075405 11.154012 35 H 7.381206 6.887681 6.570634 5.489480 10.831578 36 H 6.016155 4.873157 4.029892 2.575826 9.748600 37 H 10.051100 8.035815 8.076430 3.350270 7.744491 38 H 11.845987 9.957020 9.790513 4.092115 5.646414 39 H 13.941973 12.180666 11.882687 5.839550 3.503589 40 H 12.476767 11.273164 10.586036 4.862393 3.504631 41 H 10.060146 8.801180 8.147729 2.480051 5.661791 42 H 3.934440 3.308118 2.069369 4.966297 12.183407 43 H 4.156228 2.791691 2.085172 5.149863 12.525342 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480969 2.536716 0.000000 14 C 4.054146 3.612019 1.517844 0.000000 15 C 4.643489 4.112084 2.696259 1.578180 0.000000 16 C 5.018841 5.024346 3.890499 2.589614 1.476071 17 C 5.721348 5.707505 4.983701 3.826458 2.448058 18 C 6.284802 5.839876 5.305632 4.376428 2.812232 19 C 5.786382 4.939756 4.521227 3.907050 2.443114 20 C 4.862807 3.894041 3.188272 2.690076 1.466996 21 C 5.469273 4.784469 2.599313 1.466897 1.586826 22 C 6.605622 6.170845 3.887920 2.619240 2.680047 23 C 8.505077 8.403976 6.089625 4.792480 4.887719 24 C 8.791166 8.374794 6.050737 4.834498 4.713696 25 C 10.188566 9.645530 7.336097 6.189609 5.939104 26 C 11.279517 10.864714 8.501304 7.333441 7.179362 27 C 12.569102 12.057166 9.711872 8.584780 8.345287 28 C 12.872131 12.164463 9.906106 8.852187 8.464705 29 C 11.937480 11.096786 8.933577 7.939116 7.450534 30 C 10.574313 9.793560 7.604818 6.569570 6.121407 31 C 14.267378 13.500965 11.268221 10.247457 9.819048 32 H 1.080246 3.137528 4.463069 4.870445 5.410034 33 H 3.151428 1.079548 2.875796 4.061289 4.423028 34 H 5.108697 5.453649 4.159831 2.758245 2.217400 35 H 7.335367 6.886489 6.353181 5.387842 3.813738 36 H 5.941117 4.879598 2.757042 2.175028 2.211891 37 H 9.280057 9.328555 7.031380 5.733266 5.865881 38 H 11.216782 10.979339 8.587109 7.387990 7.377950 39 H 13.423401 12.993771 10.617306 9.476391 9.294545 40 H 12.358379 11.375535 9.327442 8.419107 7.829984 41 H 9.895265 8.986992 6.909548 5.948656 5.393084 42 H 4.146789 2.666865 1.086033 2.177914 2.916949 43 H 3.904125 3.176356 1.092792 2.119450 3.567894 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412411 1.445837 0.000000 19 C 2.785149 2.390178 1.354042 0.000000 20 C 2.439420 2.727579 2.345793 1.339294 0.000000 21 C 2.639314 3.742491 4.076569 3.661212 2.644273 22 C 3.098879 4.148752 4.668493 4.602335 3.857267 23 C 4.749307 5.610057 6.343226 6.641975 6.123361 24 C 4.811346 5.548175 5.976754 6.152776 5.719977 25 C 6.043913 6.595076 6.831683 7.030199 6.759856 26 C 7.159008 7.710064 8.056076 8.351564 8.087629 27 C 8.345671 8.784798 8.996406 9.293278 9.131887 28 C 8.575618 8.896649 8.881441 9.097968 9.044301 29 C 7.679727 7.960089 7.796330 7.909471 7.886660 30 C 6.373153 6.759021 6.695563 6.786012 6.656986 31 C 9.931065 10.175338 10.074663 10.294719 10.316163 32 H 5.543436 6.167392 6.856809 6.517598 5.702918 33 H 5.509844 6.108254 5.995327 4.914057 3.917901 34 H 1.082046 2.112298 3.396599 3.867120 3.430176 35 H 3.310422 2.180536 1.088826 2.160924 3.326603 36 H 3.477921 4.396269 4.395669 3.717442 2.708346 37 H 5.579957 6.385999 7.206114 7.610336 7.134872 38 H 7.260510 7.901277 8.426840 8.776911 8.433082 39 H 9.229943 9.678696 9.961184 10.309139 10.139831 40 H 8.138673 8.315333 7.965012 8.001689 8.075451 41 H 5.783130 6.129522 5.911568 5.876347 5.767342 42 H 4.309674 5.251563 5.279801 4.283474 2.976589 43 H 4.675608 5.871668 6.293824 5.559901 4.224986 21 22 23 24 25 21 C 0.000000 22 C 1.477321 0.000000 23 C 3.889207 2.423794 0.000000 24 C 3.612504 2.217143 1.367516 0.000000 25 C 4.864871 3.588926 2.539659 1.475981 0.000000 26 C 6.094352 4.721464 3.028023 2.508409 1.400609 27 C 7.280117 5.974183 4.409513 3.779666 2.421943 28 C 7.451689 6.309564 5.209349 4.270338 2.794486 29 C 6.492501 5.521927 4.950993 3.765557 2.422122 30 C 5.132701 4.136984 3.768965 2.486386 1.400046 31 C 8.830075 7.727742 6.620685 5.705774 4.229936 32 H 6.294367 7.318647 9.048300 9.453472 10.878808 33 H 5.001474 6.454843 8.791540 8.601648 9.777570 34 H 2.953033 3.062687 4.298921 4.663935 5.988921 35 H 4.927761 5.331556 6.761000 6.310168 6.976924 36 H 1.085130 2.130271 4.480417 3.913946 4.952857 37 H 4.931738 3.482765 1.080095 2.211487 2.943703 38 H 6.289445 4.841125 2.736603 2.738296 2.162816 39 H 8.220990 6.865528 5.070307 4.653187 3.404455 40 H 6.953168 6.157490 5.890427 4.632891 3.404763 41 H 4.483985 3.744240 4.036227 2.679337 2.147717 42 H 2.759082 4.154201 6.485960 6.218787 7.372172 43 H 3.083888 4.120972 6.096780 6.160512 7.452046 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788400 2.425787 1.399084 0.000000 30 C 2.413172 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454027 1.435451 2.454276 3.720591 32 H 11.912307 13.227505 13.598068 12.712967 11.340581 33 H 11.050150 12.174335 12.167239 11.030823 9.782823 34 H 6.959457 8.219119 8.623243 7.872226 6.546982 35 H 8.154184 8.974283 8.768049 7.693293 6.725019 36 H 6.256181 7.326043 7.327163 6.256775 4.968863 37 H 2.921837 4.252299 5.282876 5.304649 4.305278 38 H 1.084246 2.131027 3.384524 3.872487 3.402052 39 H 2.146626 1.083921 2.157517 3.407780 3.871986 40 H 3.872441 3.407943 2.156919 1.084046 2.147469 41 H 3.392709 3.871349 3.392072 2.144441 1.083302 42 H 8.614296 9.736386 9.782455 8.714492 7.446382 43 H 8.520906 9.749054 10.031883 9.148554 7.830578 31 32 33 34 35 31 C 0.000000 32 H 15.005769 0.000000 33 H 13.455974 4.167121 0.000000 34 H 10.010187 5.501898 6.079119 0.000000 35 H 9.871096 7.869033 6.989283 4.191388 0.000000 36 H 8.645412 6.864020 4.862335 3.962478 5.183469 37 H 6.622760 9.745150 9.769989 5.003837 7.564267 38 H 4.583035 11.781230 11.258094 6.901456 8.593683 39 H 2.675864 14.044914 13.147317 9.022926 9.925831 40 H 2.676413 13.174856 11.215865 8.455092 7.784851 41 H 4.595971 10.705942 8.909893 6.112522 5.972131 42 H 11.091319 5.195902 2.573456 4.785730 6.274795 43 H 11.396846 4.810505 3.531383 4.753216 7.328251 36 37 38 39 40 36 H 0.000000 37 H 5.552359 0.000000 38 H 6.593947 2.277424 0.000000 39 H 8.315476 4.705078 2.453570 0.000000 40 H 6.587451 6.322518 4.956499 4.303143 0.000000 41 H 4.190652 4.777855 4.296348 4.955258 2.475176 42 H 2.491886 7.491284 8.827046 10.691406 8.993284 43 H 3.229339 6.972529 8.523887 10.600541 9.605569 41 42 43 41 H 0.000000 42 H 6.653000 0.000000 43 H 7.231086 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257573 0.0643179 0.0619430 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4058269974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3716840554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 343. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3247 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2151 1826. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452170 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004577 -0.000006466 0.000027243 2 9 0.000003558 -0.000000499 0.000000718 3 9 -0.000003949 -0.000000072 -0.000000007 4 8 0.000001072 0.000000664 0.000003227 5 1 -0.000000178 0.000000083 -0.000002490 6 7 0.000000064 0.000002330 0.000001021 7 7 -0.000004969 0.000003743 0.000000694 8 7 -0.000000137 -0.000000458 0.000001085 9 7 -0.000004463 0.000011675 -0.000002652 10 7 0.009147213 -0.013150514 -0.029209780 11 6 0.000000189 0.000001275 0.000000170 12 6 0.000004479 0.000000480 -0.000000447 13 6 0.000003695 -0.000000732 0.000003388 14 6 -0.000011724 -0.000000610 -0.000016221 15 6 0.000001134 0.000005945 0.000017554 16 6 -0.000002437 -0.000002738 -0.000001966 17 6 -0.000002135 -0.000004371 -0.000002908 18 6 -0.000000852 0.000002800 -0.000000143 19 6 -0.000001689 -0.000007059 -0.000001467 20 6 0.000001044 0.000009380 -0.000001349 21 6 0.000008695 -0.000004013 0.000001882 22 6 -0.000007174 0.000024022 0.000022097 23 6 -0.000005889 -0.000018189 -0.000009594 24 6 0.000010215 0.000022292 0.000009861 25 6 0.000018009 -0.000033880 -0.000074706 26 6 -0.000045075 -0.000005227 0.000129981 27 6 -0.000043458 -0.000357538 -0.000053974 28 6 -0.000227357 0.000319359 0.000721568 29 6 0.000141594 0.000218710 -0.000256296 30 6 -0.000023244 0.000097075 0.000088315 31 6 -0.008953123 0.012865752 0.028585272 32 1 0.000000978 0.000001393 -0.000000028 33 1 -0.000000555 0.000002268 -0.000000118 34 1 -0.000001073 -0.000000205 0.000002230 35 1 -0.000001070 -0.000001990 0.000001756 36 1 0.000005876 -0.000006377 0.000002792 37 1 -0.000000264 -0.000003963 -0.000000875 38 1 -0.000002234 0.000008778 0.000016392 39 1 0.000005815 0.000001810 -0.000010070 40 1 -0.000001849 -0.000011592 -0.000005247 41 1 -0.000003675 0.000006086 0.000013100 42 1 -0.000004862 0.000004230 -0.000002316 43 1 0.000004382 0.000006338 0.000002308 ------------------------------------------------------------------- Cartesian Forces: Max 0.029209780 RMS 0.004104840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313535 RMS 0.002169242 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 -- RFO/linear search Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329774 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99867 -0.00001 0.00000 -0.00001 -0.00001 2.99866 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A7 2.27727 0.00000 0.00000 0.00000 0.00000 2.27727 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89049 0.00000 0.00000 0.00000 0.00000 1.89050 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00358 A23 2.00844 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A26 2.02322 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A30 2.09296 0.00000 0.00000 0.00000 0.00000 2.09297 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12871 -0.00001 0.00000 -0.00001 -0.00001 2.12870 A47 1.92576 0.00000 0.00000 0.00000 0.00000 1.92577 A48 1.94705 0.00000 0.00000 0.00000 0.00000 1.94706 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19520 -0.00001 0.00000 -0.00002 -0.00002 2.19519 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10211 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07825 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09933 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12361 -0.00000 0.00000 -0.00000 -0.00000 3.12361 D5 -0.84855 -0.00000 0.00000 -0.00000 -0.00000 -0.84855 D6 1.67866 0.00000 0.00000 0.00000 0.00000 1.67866 D7 2.90057 -0.00000 0.00000 -0.00000 -0.00000 2.90057 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84243 0.00000 0.00000 0.00001 0.00001 -0.84242 D21 -2.99688 0.00000 0.00000 0.00001 0.00001 -2.99687 D22 1.21340 0.00000 0.00000 0.00001 0.00001 1.21340 D23 2.27018 0.00000 0.00000 0.00001 0.00001 2.27019 D24 0.11573 0.00000 0.00000 0.00001 0.00001 0.11574 D25 -1.95718 0.00000 0.00000 0.00000 0.00000 -1.95717 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D30 1.17846 -0.00000 0.00000 -0.00000 -0.00000 1.17846 D31 -1.30554 -0.00000 0.00000 -0.00000 -0.00000 -1.30554 D32 -2.61150 -0.00000 0.00000 -0.00000 -0.00000 -2.61150 D33 -2.99303 -0.00000 0.00000 -0.00000 -0.00000 -2.99303 D34 0.80615 -0.00000 0.00000 -0.00000 -0.00000 0.80614 D35 -0.49981 -0.00000 0.00000 -0.00000 -0.00000 -0.49981 D36 -0.89594 -0.00000 0.00000 -0.00000 -0.00000 -0.89594 D37 2.90324 -0.00000 0.00000 -0.00000 -0.00000 2.90324 D38 1.59729 -0.00000 0.00000 -0.00000 -0.00000 1.59729 D39 -0.03287 -0.00000 0.00000 -0.00000 -0.00000 -0.03288 D40 -2.58408 -0.00000 0.00000 -0.00000 -0.00000 -2.58408 D41 2.44141 0.00000 0.00000 0.00000 0.00000 2.44141 D42 -0.10980 0.00000 0.00000 0.00000 0.00000 -0.10979 D43 0.08212 -0.00000 0.00000 -0.00000 -0.00000 0.08212 D44 2.67901 -0.00000 0.00000 -0.00000 -0.00000 2.67901 D45 -2.39981 -0.00000 0.00000 -0.00000 -0.00000 -2.39981 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87284 -0.00000 0.00000 -0.00000 -0.00000 -2.87284 D48 0.28478 0.00000 0.00000 0.00000 0.00000 0.28478 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90596 0.00000 0.00000 0.00000 0.00000 2.90596 D51 2.31283 0.00000 0.00000 0.00000 0.00000 2.31283 D52 -0.81273 0.00000 0.00000 0.00000 0.00000 -0.81273 D53 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D54 3.06252 -0.00000 0.00000 -0.00000 -0.00000 3.06252 D55 -2.55516 0.00000 0.00000 0.00000 0.00000 -2.55516 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28066 0.00000 0.00000 0.00001 0.00001 2.28067 D62 -0.05609 0.00000 0.00000 0.00000 0.00000 -0.05609 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D66 2.91805 -0.00000 0.00000 -0.00000 -0.00000 2.91805 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48159 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49320 0.00000 0.00000 0.00000 0.00000 -2.49320 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71497 -0.00000 0.00000 -0.00000 -0.00000 2.71497 D73 2.79696 -0.00000 0.00000 -0.00000 -0.00000 2.79696 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05420 0.00001 0.00000 0.00002 0.00002 -0.05419 D76 3.07077 0.00001 0.00000 0.00002 0.00002 3.07078 D77 1.28307 0.00001 0.00000 0.00001 0.00001 1.28308 D78 -1.87514 0.00001 0.00000 0.00001 0.00001 -1.87513 D79 -2.67191 0.00001 0.00000 0.00001 0.00001 -2.67189 D80 0.45306 0.00001 0.00000 0.00001 0.00001 0.45308 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D83 -3.12268 0.00000 0.00000 0.00000 0.00000 -3.12267 D84 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00913 D85 -2.95864 0.00001 0.00000 0.00001 0.00001 -2.95863 D86 0.18356 0.00001 0.00000 0.00001 0.00001 0.18357 D87 0.19315 0.00001 0.00000 0.00001 0.00001 0.19316 D88 -2.94783 0.00001 0.00000 0.00001 0.00001 -2.94782 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02127 0.00000 0.00000 0.00000 0.00000 0.02127 D91 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D99 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044210 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724859 5.242330 7.313946 2 9 0 -1.080020 8.010042 3.878998 3 9 0 3.941728 9.709678 4.072339 4 8 0 3.115193 5.632682 4.851652 5 1 0 3.284066 5.417966 3.912547 6 7 0 5.203912 7.490348 0.929219 7 7 0 4.350377 6.050447 2.435770 8 7 0 4.957025 7.086124 3.063729 9 7 0 2.066632 7.505301 8.474803 10 7 0 -0.531901 9.406061 15.366192 11 6 0 4.522450 6.341847 1.158946 12 6 0 5.454880 7.931845 2.151123 13 6 0 4.960989 7.155276 4.515004 14 6 0 3.562932 6.916705 5.055715 15 6 0 2.448843 8.029977 4.955289 16 6 0 1.092569 7.556777 4.615588 17 6 0 0.153251 8.430814 4.205237 18 6 0 0.393650 9.849729 4.344284 19 6 0 1.682851 10.263378 4.327615 20 6 0 2.691149 9.393843 4.472336 21 6 0 3.118116 7.538628 6.307566 22 6 0 2.336967 6.872492 7.369887 23 6 0 1.065154 5.466563 8.880058 24 6 0 1.345160 6.721033 9.346976 25 6 0 0.942670 7.282429 10.651280 26 6 0 0.402481 6.472290 11.658155 27 6 0 0.018653 7.014490 12.873922 28 6 0 0.177386 8.386658 13.101513 29 6 0 0.722474 9.205937 12.106696 30 6 0 1.100619 8.652337 10.893663 31 6 0 -0.216572 8.952963 14.359683 32 1 0 4.143480 5.702643 0.374898 33 1 0 5.979583 8.837213 2.416489 34 1 0 0.857073 6.505242 4.713770 35 1 0 -0.447569 10.487109 4.611942 36 1 0 3.762769 8.312103 6.712123 37 1 0 0.507207 4.674460 9.357424 38 1 0 0.287416 5.405395 11.503030 39 1 0 -0.397382 6.379969 13.647979 40 1 0 0.846035 10.268033 12.285082 41 1 0 1.522955 9.280609 10.118782 42 1 0 5.360731 8.121138 4.809597 43 1 0 5.604159 6.365094 4.910151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227470 0.000000 3 F 5.948085 5.305102 0.000000 4 O 2.854521 4.919117 4.232303 0.000000 5 H 3.745863 5.075946 4.344749 0.978028 0.000000 6 N 7.610659 6.961256 4.049412 4.816550 4.108628 7 N 5.598482 5.950810 4.029308 2.745304 1.928191 8 N 5.648965 6.161509 2.988503 2.949832 2.510385 9 N 2.566210 5.592639 5.268487 4.211105 5.162683 10 N 9.341750 11.584685 12.151406 11.751393 12.714263 11 C 6.849779 6.447420 4.490811 4.014893 3.157447 12 C 6.913848 6.759926 3.023474 4.248900 3.759606 13 C 4.686787 6.134242 2.785644 2.416317 2.488628 14 C 3.358816 4.912948 2.985165 1.375074 1.905470 15 C 3.722686 3.689400 2.414478 2.490339 2.933855 16 C 3.610760 2.338410 3.612175 2.801584 3.141884 17 C 4.722335 1.343294 4.000715 4.125590 4.354873 18 C 5.640846 2.402632 3.561240 5.044572 5.308618 19 C 5.842161 3.593360 2.339717 4.875403 5.119978 20 C 5.122843 4.060625 1.350443 3.803948 4.058633 21 C 2.868266 4.872835 3.223047 2.398401 3.203258 22 C 1.742192 5.015588 4.636670 2.912777 3.868571 23 C 1.714118 6.006801 7.028006 4.523086 5.440781 24 C 2.542429 6.118973 6.595146 4.952318 5.915264 25 C 3.988937 7.105244 7.626817 6.409150 7.373525 26 C 4.704640 8.067079 8.975051 7.375108 8.331240 27 C 6.079887 9.116297 10.006119 8.709464 9.670473 28 C 6.765900 9.315454 9.871506 9.180158 10.144047 29 C 6.299635 8.507300 8.669962 8.433796 9.383738 30 C 4.983191 7.373822 7.464605 7.048597 7.997785 31 C 8.196362 10.558380 11.121758 10.607901 11.571228 32 H 7.362880 6.699833 5.456016 4.593865 3.651656 33 H 7.416936 7.256800 2.766927 4.940017 4.603830 34 H 3.018098 2.591061 4.493878 2.424764 2.777485 35 H 6.287127 2.659523 4.490156 6.026291 6.333281 36 H 3.733466 5.618758 2.992273 3.325658 4.054973 37 H 2.445599 6.607461 8.067309 5.293558 6.157145 38 H 4.431846 8.171899 9.332524 7.231100 8.160606 39 H 6.776291 9.927544 11.027589 9.501157 10.452615 40 H 7.123357 8.914620 8.794556 9.049388 9.978300 41 H 4.920931 6.879297 6.526411 6.601912 7.519233 42 H 5.270565 6.508582 2.254014 3.352107 3.524822 43 H 4.699765 6.960415 3.827773 2.595150 2.697239 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171817 6.618309 6.148967 0.000000 10 N 15.652339 14.222961 13.669711 7.606346 0.000000 11 C 1.355072 1.320910 2.090695 7.804258 15.387713 12 C 1.323236 2.200139 1.340132 7.186870 14.582624 13 C 3.609590 2.432429 1.452927 4.917299 12.368757 14 C 4.477706 2.869597 2.437254 3.778296 11.369718 15 C 4.908243 3.725903 3.280218 3.578876 10.916288 16 C 5.522397 4.199280 4.190918 3.980576 11.028791 17 C 6.093107 5.139361 5.117370 4.769360 11.224413 18 C 6.353580 5.807983 5.486504 5.035515 11.069596 19 C 5.624648 5.333251 4.734190 4.995342 11.291160 20 C 4.742462 4.251933 3.527595 4.469492 11.360647 21 C 5.768838 4.327119 3.756171 2.409076 9.943271 22 C 7.076958 5.392133 5.045130 1.301679 8.865115 23 C 9.189171 7.256891 7.183266 2.307301 7.755009 24 C 9.291956 7.566094 7.256586 1.377055 6.853007 25 C 10.616962 8.979134 8.586297 2.459677 5.377227 26 C 11.798315 10.040728 9.746015 3.737678 4.819712 27 C 13.030322 11.342321 10.983284 4.877229 3.497732 28 C 13.199776 11.688876 11.193455 5.074691 2.582836 29 C 12.163985 10.800260 10.207853 4.229606 3.498260 30 C 10.838698 9.426914 8.867510 2.846007 4.820450 31 C 14.556725 13.094324 12.563827 6.476152 1.147951 32 H 2.151204 2.100230 3.131404 8.554025 16.134231 33 H 2.151205 3.228119 2.128581 7.334054 14.505786 34 H 5.847074 4.195152 4.457540 4.075356 11.127358 35 H 7.381210 6.887669 6.570638 5.489452 10.808778 36 H 6.016158 4.873147 4.029894 2.575821 9.722852 37 H 10.051015 8.035707 8.076360 3.350296 7.718360 38 H 11.845862 9.956854 9.790398 4.092111 5.621444 39 H 13.941819 12.180453 11.882537 5.839477 3.482468 40 H 12.476468 11.272861 10.585751 4.862177 3.483525 41 H 10.059948 8.800963 8.147538 2.479913 5.636797 42 H 3.934441 3.308116 2.069369 4.966294 12.157953 43 H 4.156226 2.791690 2.085172 5.149846 12.499100 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480964 2.536715 0.000000 14 C 4.054127 3.612013 1.517844 0.000000 15 C 4.643474 4.112085 2.696263 1.578181 0.000000 16 C 5.018816 5.024343 3.890500 2.589613 1.476073 17 C 5.721326 5.707507 4.983704 3.826456 2.448059 18 C 6.284792 5.839888 5.305640 4.376427 2.812232 19 C 5.786379 4.939774 4.521239 3.907051 2.443112 20 C 4.862807 3.894057 3.188287 2.690083 1.466999 21 C 5.469253 4.784466 2.599311 1.466895 1.586822 22 C 6.605582 6.170828 3.887907 2.619225 2.680032 23 C 8.504975 8.403921 6.089580 4.792432 4.887688 24 C 8.791063 8.374734 6.050681 4.834430 4.713636 25 C 10.188421 9.645437 7.336003 6.189497 5.938998 26 C 11.279386 10.864654 8.501239 7.333359 7.179303 27 C 12.568902 12.057054 9.711747 8.584628 8.345166 28 C 12.871898 12.164286 9.905923 8.851980 8.464497 29 C 11.937171 11.096505 8.933309 7.938835 7.450225 30 C 10.574119 9.793401 7.604665 6.569401 6.121219 31 C 14.266594 13.500259 11.267498 10.246697 9.818297 32 H 1.080246 3.137529 4.463064 4.870424 5.410015 33 H 3.151429 1.079548 2.875797 4.061289 4.423038 34 H 5.108665 5.453640 4.159830 2.758243 2.217404 35 H 7.335357 6.886502 6.353189 5.387841 3.813736 36 H 5.941111 4.879607 2.757048 2.175030 2.211891 37 H 9.279946 9.328494 7.031334 5.733220 5.865853 38 H 11.216618 10.979244 8.587018 7.387891 7.377879 39 H 13.423195 12.993653 10.617179 9.476243 9.294428 40 H 12.358069 11.375252 9.327176 8.418828 7.829671 41 H 9.895047 8.986813 6.909374 5.948461 5.392867 42 H 4.146788 2.666868 1.086033 2.177915 2.916955 43 H 3.904123 3.176355 1.092792 2.119451 3.567897 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785148 2.390177 1.354040 0.000000 20 C 2.439424 2.727581 2.345791 1.339291 0.000000 21 C 2.639310 3.742487 4.076566 3.661209 2.644275 22 C 3.098860 4.148734 4.668480 4.602324 3.857260 23 C 4.749257 5.610018 6.343210 6.641966 6.123348 24 C 4.811268 5.548105 5.976708 6.152741 5.719939 25 C 6.043782 6.594955 6.831592 7.030124 6.759777 26 C 7.158916 7.709988 8.056047 8.351557 8.087612 27 C 8.345505 8.784657 8.996330 9.293234 9.131824 28 C 8.575382 8.896418 8.881240 9.097790 9.044121 29 C 7.679413 7.959766 7.796001 7.909146 7.886345 30 C 6.372953 6.758818 6.695366 6.785825 6.656805 31 C 9.930285 10.174584 10.073965 10.294045 10.315466 32 H 5.543404 6.167361 6.856791 6.517589 5.702913 33 H 5.509851 6.108267 5.995351 4.914087 3.917925 34 H 1.082046 2.112297 3.396598 3.867119 3.430181 35 H 3.310421 2.180537 1.088826 2.160923 3.326601 36 H 3.477921 4.396270 4.395671 3.717446 2.708352 37 H 5.579911 6.385962 7.206100 7.610329 7.134862 38 H 7.260411 7.901198 8.426805 8.776891 8.433048 39 H 9.229784 9.678561 9.961111 10.309094 10.139768 40 H 8.138355 8.314999 7.964666 8.001347 8.075125 41 H 5.782903 6.129295 5.911350 5.876140 5.767136 42 H 4.309680 5.251571 5.279815 4.283491 2.976607 43 H 4.675608 5.871669 6.293830 5.559911 4.225000 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612457 2.217092 1.367520 0.000000 25 C 4.864776 3.588823 2.539606 1.475931 0.000000 26 C 6.094304 4.721402 3.027943 2.508399 1.400688 27 C 7.280002 5.974039 4.409330 3.779562 2.421929 28 C 7.451494 6.309360 5.209200 4.270194 2.794392 29 C 6.492220 5.521676 4.950912 3.765440 2.422107 30 C 5.132536 4.136834 3.768954 2.486358 1.400123 31 C 8.829330 7.726976 6.619976 5.705063 4.229276 32 H 6.294344 7.318600 9.048181 9.453353 10.878646 33 H 5.001479 6.454838 8.791508 8.601612 9.777506 34 H 2.953031 3.062665 4.298850 4.663839 5.988770 35 H 4.927757 5.331543 6.760992 6.310130 6.976842 36 H 1.085129 2.130269 4.480420 3.913922 4.952791 37 H 4.931727 3.482767 1.080097 2.211501 2.943670 38 H 6.289387 4.841064 2.736530 2.738302 2.162890 39 H 8.220881 6.865398 5.070147 4.653108 3.404465 40 H 6.952891 6.157249 5.890357 4.632796 3.404772 41 H 4.483793 3.744071 4.036206 2.679314 2.147791 42 H 2.759085 4.154197 6.485938 6.218754 7.372106 43 H 3.083887 4.120958 6.096727 6.160452 7.451949 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788622 2.426199 1.399286 0.000000 30 C 2.413390 2.788301 2.407810 1.385971 0.000000 31 C 3.719573 2.453669 1.434885 2.453926 3.720035 32 H 11.912150 13.227273 13.597815 12.712648 11.340375 33 H 11.050127 12.174272 12.167096 11.030560 9.782686 34 H 6.959326 8.218903 8.622989 7.871926 6.546786 35 H 8.154169 8.974228 8.767855 7.692966 6.724826 36 H 6.256171 7.325979 7.326994 6.256497 4.968710 37 H 2.921732 4.252080 5.282745 5.304631 4.305307 38 H 1.084236 2.130907 3.384551 3.872700 3.402243 39 H 2.146557 1.083912 2.157726 3.408185 3.872199 40 H 3.872653 3.408348 2.157133 1.084037 2.147401 41 H 3.392902 3.871565 3.392107 2.144329 1.083297 42 H 8.614272 9.736313 9.782302 8.714233 7.446246 43 H 8.520827 9.748909 10.031699 9.148305 7.830438 31 32 33 34 35 31 C 0.000000 32 H 15.004960 0.000000 33 H 13.455319 4.167122 0.000000 34 H 10.009380 5.501858 6.079120 0.000000 35 H 9.870431 7.869014 6.989310 4.191387 0.000000 36 H 8.644711 6.864011 4.862353 3.962478 5.183469 37 H 6.622087 9.745020 9.769953 5.003768 7.564263 38 H 4.582544 11.781040 11.258035 6.901320 8.593667 39 H 2.675726 14.044675 13.147247 9.022719 9.925779 40 H 2.676287 13.174536 11.215600 8.454790 7.784502 41 H 4.595491 10.705712 8.909739 6.112301 5.971925 42 H 11.090643 5.195900 2.573462 4.785733 6.274809 43 H 11.396123 4.810504 3.531383 4.753213 7.328256 36 37 38 39 40 36 H 0.000000 37 H 5.552364 0.000000 38 H 6.593923 2.277323 0.000000 39 H 8.315414 4.704881 2.453478 0.000000 40 H 6.587174 6.322502 4.956703 4.303558 0.000000 41 H 4.190477 4.777867 4.296508 4.955465 2.475092 42 H 2.491898 7.491262 8.826994 10.691330 8.993025 43 H 3.229344 6.972474 8.523780 10.600394 9.605325 41 42 43 41 H 0.000000 42 H 6.652845 0.000000 43 H 7.230926 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258397 0.0643750 0.0619956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2776304938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2434773067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1237 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1681 205. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464441 A.U. after 11 cycles NFock= 11 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 0.000022598 -0.000000727 -0.000017446 2 9 -0.000003539 -0.000002769 -0.000001417 3 9 0.000000935 0.000001866 -0.000000835 4 8 0.000005483 -0.000000649 -0.000005580 5 1 -0.000000367 0.000002662 0.000001208 6 7 -0.000000506 0.000001941 -0.000001047 7 7 -0.000003133 0.000005120 -0.000001364 8 7 0.000001938 -0.000000480 -0.000001014 9 7 -0.000003936 -0.000007256 -0.000001517 10 7 -0.008296575 0.011922506 0.026486242 11 6 0.000000758 0.000002037 -0.000000400 12 6 0.000003728 -0.000001110 0.000000738 13 6 -0.000000064 -0.000000221 0.000003793 14 6 -0.000010137 -0.000000403 -0.000007653 15 6 -0.000002953 0.000015466 0.000006791 16 6 0.000003667 -0.000001000 -0.000002652 17 6 0.000002388 0.000001602 -0.000000082 18 6 -0.000002800 -0.000002998 -0.000000524 19 6 -0.000001896 0.000004262 -0.000000950 20 6 -0.000002438 -0.000007333 0.000000297 21 6 0.000010229 -0.000011298 0.000000520 22 6 -0.000002729 -0.000015152 -0.000022740 23 6 -0.000001913 0.000018676 0.000003867 24 6 -0.000004158 -0.000023223 -0.000007015 25 6 -0.000019218 0.000030183 0.000066343 26 6 0.000054611 -0.000000113 -0.000112942 27 6 0.000038542 0.000321757 0.000048324 28 6 0.000205834 -0.000292458 -0.000654127 29 6 -0.000129335 -0.000200351 0.000232790 30 6 0.000006545 -0.000087015 -0.000085190 31 6 0.008117741 -0.011671172 -0.025919465 32 1 0.000000987 0.000001392 -0.000000191 33 1 -0.000000619 0.000002271 0.000000064 34 1 0.000000125 -0.000000003 0.000004535 35 1 -0.000001869 -0.000001240 0.000000878 36 1 0.000006928 -0.000004649 0.000000016 37 1 0.000001105 0.000002725 -0.000000242 38 1 0.000006737 -0.000010761 -0.000014428 39 1 -0.000003239 -0.000005048 0.000009336 40 1 -0.000001414 0.000008674 0.000004947 41 1 0.000002779 -0.000006753 -0.000011309 42 1 -0.000005281 0.000004953 -0.000002518 43 1 0.000004459 0.000006089 0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.026486242 RMS 0.003722182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208016 RMS 0.001967023 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 -- RFO/linear search Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329687 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99866 0.00000 0.00000 0.00001 0.00001 2.99867 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09515 0.00000 0.00000 0.00000 0.00000 2.09516 A7 2.27727 -0.00000 0.00000 -0.00000 -0.00000 2.27727 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00358 0.00000 0.00000 0.00000 0.00000 2.00359 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02322 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A30 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A47 1.92577 -0.00000 0.00000 -0.00000 -0.00000 1.92577 A48 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19519 0.00001 0.00000 0.00002 0.00002 2.19520 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07825 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09933 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12361 -0.00000 0.00000 -0.00000 -0.00000 3.12361 D5 -0.84855 -0.00000 0.00000 -0.00000 -0.00000 -0.84855 D6 1.67866 -0.00000 0.00000 -0.00000 -0.00000 1.67866 D7 2.90057 0.00000 0.00000 0.00000 0.00000 2.90057 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84242 0.00000 0.00000 0.00001 0.00001 -0.84242 D21 -2.99687 0.00000 0.00000 0.00001 0.00001 -2.99686 D22 1.21340 0.00000 0.00000 0.00001 0.00001 1.21341 D23 2.27019 0.00000 0.00000 0.00000 0.00000 2.27019 D24 0.11574 0.00000 0.00000 0.00001 0.00001 0.11575 D25 -1.95717 0.00000 0.00000 0.00001 0.00001 -1.95716 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D30 1.17846 -0.00000 0.00000 -0.00000 -0.00000 1.17846 D31 -1.30554 -0.00000 0.00000 -0.00000 -0.00000 -1.30555 D32 -2.61150 -0.00000 0.00000 -0.00000 -0.00000 -2.61150 D33 -2.99303 -0.00000 0.00000 -0.00000 -0.00000 -2.99304 D34 0.80614 -0.00000 0.00000 -0.00000 -0.00000 0.80614 D35 -0.49981 -0.00000 0.00000 -0.00000 -0.00000 -0.49981 D36 -0.89594 -0.00000 0.00000 -0.00000 -0.00000 -0.89594 D37 2.90324 -0.00000 0.00000 -0.00000 -0.00000 2.90324 D38 1.59729 -0.00000 0.00000 -0.00000 -0.00000 1.59728 D39 -0.03288 0.00000 0.00000 0.00001 0.00001 -0.03287 D40 -2.58408 0.00000 0.00000 0.00001 0.00001 -2.58407 D41 2.44141 0.00000 0.00000 0.00000 0.00000 2.44141 D42 -0.10979 0.00000 0.00000 0.00001 0.00001 -0.10979 D43 0.08212 -0.00000 0.00000 -0.00000 -0.00000 0.08212 D44 2.67901 -0.00000 0.00000 -0.00000 -0.00000 2.67901 D45 -2.39981 -0.00000 0.00000 -0.00000 -0.00000 -2.39981 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87284 0.00000 0.00000 0.00000 0.00000 -2.87284 D48 0.28478 0.00000 0.00000 0.00001 0.00001 0.28479 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90596 0.00000 0.00000 0.00000 0.00000 2.90596 D51 2.31283 0.00000 0.00000 0.00000 0.00000 2.31283 D52 -0.81273 0.00000 0.00000 0.00000 0.00000 -0.81273 D53 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D54 3.06252 -0.00000 0.00000 -0.00000 -0.00000 3.06252 D55 -2.55516 0.00000 0.00000 0.00000 0.00000 -2.55516 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23754 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28067 -0.00000 0.00000 -0.00000 -0.00000 2.28067 D62 -0.05609 0.00000 0.00000 0.00000 0.00000 -0.05609 D63 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12848 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D66 2.91805 -0.00000 0.00000 -0.00000 -0.00000 2.91805 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49320 0.00000 0.00000 0.00000 0.00000 -2.49320 D71 -0.24880 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71497 -0.00000 0.00000 -0.00000 -0.00000 2.71497 D73 2.79696 -0.00000 0.00000 -0.00000 -0.00000 2.79696 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05419 0.00001 0.00000 0.00001 0.00001 -0.05417 D76 3.07078 0.00001 0.00000 0.00001 0.00001 3.07079 D77 1.28308 0.00001 0.00000 0.00002 0.00002 1.28310 D78 -1.87513 0.00001 0.00000 0.00002 0.00002 -1.87512 D79 -2.67189 0.00001 0.00000 0.00001 0.00001 -2.67188 D80 0.45308 0.00001 0.00000 0.00001 0.00001 0.45309 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D83 -3.12267 0.00000 0.00000 0.00000 0.00000 -3.12267 D84 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D85 -2.95863 0.00001 0.00000 0.00002 0.00002 -2.95862 D86 0.18357 0.00001 0.00000 0.00002 0.00002 0.18359 D87 0.19316 0.00001 0.00000 0.00002 0.00002 0.19318 D88 -2.94782 0.00001 0.00000 0.00002 0.00002 -2.94781 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02127 0.00000 0.00000 0.00000 0.00000 0.02127 D91 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044158 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725047 5.241999 7.313214 2 9 0 -1.079832 8.009958 3.878397 3 9 0 3.941925 9.709567 4.071881 4 8 0 3.115394 5.632524 4.850883 5 1 0 3.284273 5.417887 3.911762 6 7 0 5.204156 7.490523 0.928606 7 7 0 4.350603 6.050494 2.435025 8 7 0 4.957236 7.086121 3.063081 9 7 0 2.066801 7.504900 8.474200 10 7 0 -0.539206 9.415995 15.389559 11 6 0 4.522694 6.342001 1.158227 12 6 0 5.455103 7.931919 2.150551 13 6 0 4.961180 7.155158 4.514364 14 6 0 3.563121 6.916534 5.055049 15 6 0 2.449030 8.029809 4.954703 16 6 0 1.092759 7.556637 4.614964 17 6 0 0.153442 8.430705 4.204672 18 6 0 0.393842 9.849610 4.343821 19 6 0 1.683045 10.263258 4.327188 20 6 0 2.691341 9.393706 4.471851 21 6 0 3.118299 7.538358 6.306950 22 6 0 2.337146 6.872147 7.369231 23 6 0 1.065336 5.466167 8.879361 24 6 0 1.345325 6.720606 9.346363 25 6 0 0.942820 7.281951 10.650741 26 6 0 0.402680 6.471852 11.657565 27 6 0 0.018846 7.014102 12.873427 28 6 0 0.177501 8.386060 13.101124 29 6 0 0.722492 9.205238 12.106453 30 6 0 1.100699 8.651763 10.893264 31 6 0 -0.216614 8.952511 14.359823 32 1 0 4.143739 5.702860 0.374120 33 1 0 5.979798 8.837267 2.416002 34 1 0 0.857261 6.505095 4.713070 35 1 0 -0.447377 10.486971 4.611523 36 1 0 3.762952 8.311804 6.711562 37 1 0 0.507392 4.674039 9.356684 38 1 0 0.287622 5.404950 11.502418 39 1 0 -0.397175 6.379537 13.647468 40 1 0 0.846025 10.267333 12.284918 41 1 0 1.523014 9.280130 10.118443 42 1 0 5.360909 8.121001 4.809035 43 1 0 5.604353 6.364951 4.909455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227514 0.000000 3 F 5.948105 5.305105 0.000000 4 O 2.854584 4.919130 4.232290 0.000000 5 H 3.745931 5.075958 4.344728 0.978027 0.000000 6 N 7.610734 6.961291 4.049390 4.816569 4.108648 7 N 5.598566 5.950836 4.029284 2.745325 1.928213 8 N 5.649024 6.161526 2.988478 2.949842 2.510393 9 N 2.566204 5.592654 5.268497 4.211148 5.162722 10 N 9.368908 11.609310 12.176065 11.778559 12.741416 11 C 6.849869 6.447457 4.490787 4.014917 3.157472 12 C 6.913904 6.759949 3.023450 4.248911 3.759617 13 C 4.686822 6.134245 2.785620 2.416317 2.488625 14 C 3.358853 4.912952 2.985154 1.375073 1.905467 15 C 3.722715 3.689403 2.414477 2.490340 2.933852 16 C 3.610802 2.338414 3.612173 2.801593 3.141890 17 C 4.722375 1.343297 4.000716 4.125599 4.354879 18 C 5.640875 2.402634 3.561244 5.044579 5.308619 19 C 5.842187 3.593364 2.339720 4.875405 5.119973 20 C 5.122864 4.060627 1.350445 3.803943 4.058621 21 C 2.868272 4.872841 3.223048 2.398405 3.203259 22 C 1.742179 5.015603 4.636677 2.912801 3.868593 23 C 1.714143 6.006851 7.028020 4.523168 5.440868 24 C 2.542471 6.119025 6.595178 4.952414 5.915359 25 C 3.989030 7.105333 7.626883 6.409293 7.373667 26 C 4.704739 8.067159 8.975057 7.375243 8.331379 27 C 6.080086 9.116435 10.006163 8.709683 9.670695 28 C 6.766086 9.315633 9.871665 9.180395 10.144281 29 C 6.299803 8.507524 8.670262 8.434071 9.384013 30 C 4.983278 7.373940 7.464769 7.048771 7.997957 31 C 8.197112 10.559065 11.122425 10.608701 11.572025 32 H 7.362981 6.699876 5.455993 4.593892 3.651685 33 H 7.416977 7.256818 2.766907 4.940024 4.603837 34 H 3.018147 2.591065 4.493875 2.424776 2.777499 35 H 6.287152 2.659524 4.490160 6.026300 6.333284 36 H 3.733463 5.618762 2.992271 3.325658 4.054968 37 H 2.445615 6.607516 8.067323 5.293639 6.157236 38 H 4.431949 8.172007 9.332552 7.231252 8.160768 39 H 6.776473 9.927691 11.027636 9.501373 10.452837 40 H 7.123517 8.914834 8.794866 9.049661 9.978572 41 H 4.921039 6.879412 6.526596 6.602113 7.519431 42 H 5.270585 6.508576 2.253987 3.352105 3.524818 43 H 4.699798 6.960421 3.827748 2.595149 2.697238 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171853 6.618360 6.149000 0.000000 10 N 15.678419 14.249800 13.696031 7.633201 0.000000 11 C 1.355071 1.320910 2.090696 7.804307 15.414379 12 C 1.323236 2.200137 1.340132 7.186895 14.608407 13 C 3.609593 2.432434 1.452929 4.917322 12.394979 14 C 4.477722 2.869613 2.437264 3.778325 11.396425 15 C 4.908259 3.725916 3.280226 3.578894 10.942453 16 C 5.522426 4.199304 4.190932 3.980595 11.054973 17 C 6.093133 5.139379 5.117380 4.769374 11.249545 18 C 6.353590 5.807990 5.486505 5.035522 11.093553 19 C 5.624646 5.333247 4.734183 4.995349 11.315136 20 C 4.742460 4.251927 3.527586 4.469500 11.385661 21 C 5.768853 4.327137 3.756181 2.409096 9.969787 22 C 7.076989 5.392171 5.045154 1.301699 8.892145 23 C 9.189252 7.256989 7.183332 2.307275 7.781926 24 C 9.292038 7.566197 7.256661 1.377066 6.880175 25 C 10.617080 8.979279 8.586412 2.459750 5.404345 26 C 11.798407 10.040860 9.746100 3.737686 4.845917 27 C 13.030470 11.342526 10.983432 4.877315 3.522986 28 C 13.199978 11.689111 11.193660 5.074871 2.609861 29 C 12.164284 10.800561 10.208148 4.229843 3.523505 30 C 10.838877 9.427104 8.867688 2.846141 4.846649 31 C 14.557464 13.095113 12.564574 6.476892 1.174410 32 H 2.151204 2.100231 3.131405 8.554081 16.161088 33 H 2.151206 3.228117 2.128580 7.334065 14.530848 34 H 5.847113 4.195187 4.457561 4.075376 11.153962 35 H 7.381220 6.887676 6.570639 5.489454 10.831504 36 H 6.016157 4.873153 4.029892 2.575833 9.748612 37 H 10.051103 8.035812 8.076429 3.350270 7.744488 38 H 11.845987 9.957016 9.790508 4.092111 5.646414 39 H 13.941974 12.180663 11.882686 5.839548 3.503588 40 H 12.476770 11.273162 10.586050 4.862396 3.504631 41 H 10.060149 8.801177 8.147741 2.480057 5.661791 42 H 3.934438 3.308118 2.069368 4.966303 12.183426 43 H 4.156228 2.791698 2.085173 5.149871 12.525365 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480969 2.536715 0.000000 14 C 4.054145 3.612023 1.517844 0.000000 15 C 4.643491 4.112095 2.696259 1.578180 0.000000 16 C 5.018847 5.024362 3.890500 2.589614 1.476071 17 C 5.721353 5.707523 4.983702 3.826457 2.448059 18 C 6.284804 5.839892 5.305633 4.376427 2.812233 19 C 5.786379 4.939768 4.521227 3.907049 2.443113 20 C 4.862804 3.894051 3.188272 2.690075 1.466996 21 C 5.469272 4.784474 2.599311 1.466897 1.586825 22 C 6.605622 6.170849 3.887919 2.619240 2.680045 23 C 8.505076 8.403979 6.089622 4.792479 4.887720 24 C 8.791165 8.374798 6.050740 4.834498 4.713687 25 C 10.188563 9.645536 7.336104 6.189610 5.939091 26 C 11.279515 10.864717 8.501303 7.333440 7.179354 27 C 12.569100 12.057170 9.711875 8.584779 8.345276 28 C 12.872127 12.164471 9.906117 8.852189 8.464687 29 C 11.937475 11.096798 8.933595 7.939120 7.450509 30 C 10.574309 9.793571 7.604835 6.569574 6.121383 31 C 14.267374 13.500974 11.268235 10.247459 9.819028 32 H 1.080246 3.137528 4.463070 4.870443 5.410034 33 H 3.151428 1.079548 2.875795 4.061295 4.423044 34 H 5.108709 5.453667 4.159834 2.758244 2.217400 35 H 7.335369 6.886505 6.353181 5.387841 3.813737 36 H 5.941116 4.879601 2.757039 2.175028 2.211891 37 H 9.280057 9.328557 7.031376 5.733265 5.865883 38 H 11.216781 10.979337 8.587099 7.387986 7.377949 39 H 13.423400 12.993773 10.617304 9.476390 9.294538 40 H 12.358373 11.375550 9.327468 8.419113 7.829954 41 H 9.895259 8.987007 6.909573 5.948662 5.393052 42 H 4.146787 2.666863 1.086033 2.177913 2.916947 43 H 3.904129 3.176352 1.092793 2.119450 3.567894 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412411 1.445837 0.000000 19 C 2.785148 2.390177 1.354041 0.000000 20 C 2.439420 2.727580 2.345793 1.339294 0.000000 21 C 2.639311 3.742491 4.076570 3.661214 2.644276 22 C 3.098873 4.148747 4.668492 4.602336 3.857268 23 C 4.749305 5.610058 6.343232 6.641982 6.123365 24 C 4.811327 5.548154 5.976739 6.152768 5.719972 25 C 6.043884 6.595040 6.831653 7.030180 6.759845 26 C 7.158994 7.710048 8.056064 8.351557 8.087625 27 C 8.345648 8.784771 8.996383 9.293265 9.131879 28 C 8.575578 8.896596 8.881392 9.097938 9.044284 29 C 7.679674 7.960016 7.796260 7.909426 7.886636 30 C 6.373101 6.758952 6.695498 6.785971 6.656964 31 C 9.931023 10.175280 10.074609 10.294684 10.316145 32 H 5.543440 6.167393 6.856806 6.517591 5.702912 33 H 5.509864 6.108279 5.995352 4.914079 3.917919 34 H 1.082046 2.112298 3.396598 3.867119 3.430176 35 H 3.310421 2.180537 1.088826 2.160924 3.326603 36 H 3.477920 4.396271 4.395673 3.717448 2.708350 37 H 5.579958 6.386004 7.206124 7.610345 7.134878 38 H 7.260511 7.901284 8.426849 8.776917 8.433084 39 H 9.229929 9.678681 9.961172 10.309133 10.139827 40 H 8.138608 8.315242 7.964922 8.001630 8.075421 41 H 5.783064 6.129432 5.911479 5.876289 5.767311 42 H 4.309673 5.251561 5.279799 4.283471 2.976586 43 H 4.675610 5.871669 6.293824 5.559900 4.224985 21 22 23 24 25 21 C 0.000000 22 C 1.477321 0.000000 23 C 3.889208 2.423794 0.000000 24 C 3.612504 2.217143 1.367516 0.000000 25 C 4.864871 3.588926 2.539658 1.475981 0.000000 26 C 6.094350 4.721462 3.028024 2.508409 1.400609 27 C 7.280115 5.974182 4.409513 3.779666 2.421943 28 C 7.451691 6.309564 5.209348 4.270338 2.794485 29 C 6.492505 5.521928 4.950991 3.765557 2.422122 30 C 5.132705 4.136985 3.768962 2.486386 1.400046 31 C 8.830076 7.727742 6.620684 5.705773 4.229936 32 H 6.294366 7.318646 9.048299 9.453468 10.878802 33 H 5.001481 6.454849 8.791545 8.601656 9.777580 34 H 2.953028 3.062675 4.298912 4.663909 5.988886 35 H 4.927762 5.331554 6.761006 6.310150 6.976887 36 H 1.085130 2.130273 4.480417 3.913950 4.952865 37 H 4.931738 3.482765 1.080095 2.211486 2.943702 38 H 6.289440 4.841121 2.736606 2.738295 2.162815 39 H 8.220987 6.865526 5.070308 4.653186 3.404455 40 H 6.953175 6.157492 5.890425 4.632891 3.404763 41 H 4.483992 3.744244 4.036224 2.679337 2.147717 42 H 2.759080 4.154200 6.485958 6.218791 7.372180 43 H 3.083884 4.120969 6.096773 6.160516 7.452056 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788401 2.425787 1.399084 0.000000 30 C 2.413172 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454026 1.435451 2.454276 3.720591 32 H 11.912304 13.227500 13.598059 12.712954 11.340569 33 H 11.050155 12.174343 12.167254 11.030844 9.782842 34 H 6.959436 8.219091 8.623198 7.872168 6.546926 35 H 8.154169 8.974254 8.767988 7.693205 6.724939 36 H 6.256181 7.326046 7.327174 6.256794 4.968883 37 H 2.921839 4.252299 5.282873 5.304644 4.305273 38 H 1.084246 2.131027 3.384524 3.872487 3.402052 39 H 2.146627 1.083921 2.157517 3.407780 3.871986 40 H 3.872441 3.407943 2.156920 1.084046 2.147469 41 H 3.392709 3.871349 3.392072 2.144441 1.083302 42 H 8.614295 9.736390 9.782469 8.714516 7.446405 43 H 8.520904 9.749058 10.031901 9.148583 7.830605 31 32 33 34 35 31 C 0.000000 32 H 15.005759 0.000000 33 H 13.455990 4.167121 0.000000 34 H 10.010140 5.501909 6.079139 0.000000 35 H 9.871027 7.869031 6.989308 4.191387 0.000000 36 H 8.645424 6.864018 4.862340 3.962474 5.183472 37 H 6.622757 9.745150 9.769993 5.003831 7.564278 38 H 4.583035 11.781231 11.258091 6.901453 8.593695 39 H 2.675864 14.044912 13.147321 9.022906 9.925816 40 H 2.676413 13.174841 11.215891 8.455024 7.784736 41 H 4.595971 10.705927 8.909919 6.112454 5.972024 42 H 11.091336 5.195900 2.573454 4.785730 6.274792 43 H 11.396867 4.810511 3.531376 4.753219 7.328250 36 37 38 39 40 36 H 0.000000 37 H 5.552358 0.000000 38 H 6.593938 2.277433 0.000000 39 H 8.315474 4.705081 2.453570 0.000000 40 H 6.587477 6.322512 4.956499 4.303143 0.000000 41 H 4.190682 4.777849 4.296348 4.955258 2.475176 42 H 2.491883 7.491281 8.827035 10.691404 8.993317 43 H 3.229332 6.972521 8.523872 10.600539 9.605609 41 42 43 41 H 0.000000 42 H 6.653032 0.000000 43 H 7.231124 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257581 0.0643181 0.0619430 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4063138269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3721708750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3060 2927. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2251 2160. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452171 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004632 -0.000006445 0.000027217 2 9 0.000003552 -0.000000499 0.000000739 3 9 -0.000003944 -0.000000064 0.000000012 4 8 0.000001022 0.000000684 0.000003225 5 1 -0.000000147 0.000000069 -0.000002481 6 7 0.000000073 0.000002325 0.000001021 7 7 -0.000004896 0.000003697 0.000000699 8 7 -0.000000280 -0.000000346 0.000001082 9 7 -0.000004423 0.000011658 -0.000002633 10 7 0.009147539 -0.013150604 -0.029209643 11 6 0.000000200 0.000001268 0.000000170 12 6 0.000004478 0.000000481 -0.000000448 13 6 0.000003715 -0.000000722 0.000003310 14 6 -0.000011598 -0.000000613 -0.000016000 15 6 0.000001139 0.000005828 0.000017328 16 6 -0.000002451 -0.000002710 -0.000001912 17 6 -0.000002158 -0.000004362 -0.000002871 18 6 -0.000000833 0.000002778 -0.000000113 19 6 -0.000001683 -0.000007034 -0.000001449 20 6 0.000001033 0.000009367 -0.000001342 21 6 0.000008640 -0.000003939 0.000001876 22 6 -0.000007146 0.000024003 0.000022103 23 6 -0.000005874 -0.000018194 -0.000009587 24 6 0.000010203 0.000022297 0.000009855 25 6 0.000018024 -0.000033884 -0.000074700 26 6 -0.000045125 -0.000005217 0.000129961 27 6 -0.000043430 -0.000357544 -0.000053962 28 6 -0.000227364 0.000319361 0.000721564 29 6 0.000141574 0.000218713 -0.000256303 30 6 -0.000023200 0.000097067 0.000088332 31 6 -0.008953446 0.012865840 0.028585137 32 1 0.000000976 0.000001394 -0.000000028 33 1 -0.000000563 0.000002273 -0.000000118 34 1 -0.000001053 -0.000000215 0.000002164 35 1 -0.000001077 -0.000001981 0.000001713 36 1 0.000005819 -0.000006325 0.000002784 37 1 -0.000000254 -0.000003967 -0.000000870 38 1 -0.000002231 0.000008777 0.000016393 39 1 0.000005811 0.000001811 -0.000010072 40 1 -0.000001844 -0.000011593 -0.000005245 41 1 -0.000003683 0.000006088 0.000013097 42 1 -0.000004804 0.000004193 -0.000002272 43 1 0.000004340 0.000006285 0.000002270 ------------------------------------------------------------------- Cartesian Forces: Max 0.029209643 RMS 0.004104840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313541 RMS 0.002169242 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 -- RFO/linear search Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329773 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78937 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99867 -0.00001 0.00000 -0.00001 -0.00001 2.99866 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A7 2.27727 0.00000 0.00000 0.00000 0.00000 2.27727 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00358 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A26 2.02322 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A30 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12870 -0.00001 0.00000 -0.00001 -0.00001 2.12870 A47 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A48 1.94705 0.00000 0.00000 0.00000 0.00000 1.94706 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19520 -0.00001 0.00000 -0.00002 -0.00002 2.19519 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09239 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12361 -0.00000 0.00000 -0.00000 -0.00000 3.12361 D5 -0.84855 -0.00000 0.00000 -0.00000 -0.00000 -0.84855 D6 1.67866 0.00000 0.00000 0.00000 0.00000 1.67866 D7 2.90057 -0.00000 0.00000 -0.00000 -0.00000 2.90057 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84242 0.00000 0.00000 0.00001 0.00001 -0.84241 D21 -2.99686 0.00000 0.00000 0.00001 0.00001 -2.99686 D22 1.21341 0.00000 0.00000 0.00001 0.00001 1.21342 D23 2.27019 0.00000 0.00000 0.00001 0.00001 2.27020 D24 0.11575 0.00000 0.00000 0.00001 0.00001 0.11575 D25 -1.95716 0.00000 0.00000 0.00000 0.00000 -1.95716 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13039 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D30 1.17846 -0.00000 0.00000 -0.00000 -0.00000 1.17846 D31 -1.30555 -0.00000 0.00000 -0.00000 -0.00000 -1.30555 D32 -2.61150 -0.00000 0.00000 -0.00000 -0.00000 -2.61150 D33 -2.99304 -0.00000 0.00000 -0.00000 -0.00000 -2.99304 D34 0.80614 -0.00000 0.00000 -0.00000 -0.00000 0.80614 D35 -0.49981 -0.00000 0.00000 -0.00000 -0.00000 -0.49982 D36 -0.89594 -0.00000 0.00000 -0.00000 -0.00000 -0.89594 D37 2.90324 -0.00000 0.00000 -0.00000 -0.00000 2.90323 D38 1.59728 -0.00000 0.00000 -0.00000 -0.00000 1.59728 D39 -0.03287 -0.00000 0.00000 -0.00000 -0.00000 -0.03287 D40 -2.58407 -0.00000 0.00000 -0.00000 -0.00000 -2.58407 D41 2.44141 0.00000 0.00000 0.00000 0.00000 2.44141 D42 -0.10979 0.00000 0.00000 0.00000 0.00000 -0.10979 D43 0.08212 -0.00000 0.00000 -0.00000 -0.00000 0.08212 D44 2.67901 -0.00000 0.00000 -0.00000 -0.00000 2.67901 D45 -2.39981 -0.00000 0.00000 -0.00000 -0.00000 -2.39981 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87284 -0.00000 0.00000 -0.00000 -0.00000 -2.87284 D48 0.28479 0.00000 0.00000 0.00000 0.00000 0.28479 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90596 0.00000 0.00000 0.00000 0.00000 2.90596 D51 2.31283 0.00000 0.00000 0.00000 0.00000 2.31283 D52 -0.81273 0.00000 0.00000 0.00000 0.00000 -0.81272 D53 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D54 3.06252 -0.00000 0.00000 -0.00000 -0.00000 3.06252 D55 -2.55516 0.00000 0.00000 0.00000 0.00000 -2.55516 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06718 D59 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28067 0.00000 0.00000 0.00001 0.00001 2.28067 D62 -0.05609 0.00000 0.00000 0.00000 0.00000 -0.05608 D63 3.12848 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D66 2.91805 -0.00000 0.00000 -0.00000 -0.00000 2.91805 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49320 0.00000 0.00000 0.00000 0.00000 -2.49320 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71497 -0.00000 0.00000 -0.00000 -0.00000 2.71497 D73 2.79696 -0.00000 0.00000 -0.00000 -0.00000 2.79696 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05417 0.00001 0.00000 0.00002 0.00002 -0.05416 D76 3.07079 0.00001 0.00000 0.00002 0.00002 3.07081 D77 1.28310 0.00001 0.00000 0.00001 0.00001 1.28311 D78 -1.87512 0.00001 0.00000 0.00001 0.00001 -1.87511 D79 -2.67188 0.00001 0.00000 0.00001 0.00001 -2.67186 D80 0.45309 0.00001 0.00000 0.00001 0.00001 0.45310 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D83 -3.12267 0.00000 0.00000 0.00000 0.00000 -3.12267 D84 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00913 D85 -2.95862 0.00001 0.00000 0.00001 0.00001 -2.95861 D86 0.18359 0.00001 0.00000 0.00001 0.00001 0.18359 D87 0.19318 0.00001 0.00000 0.00001 0.00001 0.19319 D88 -2.94781 0.00001 0.00000 0.00001 0.00001 -2.94780 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02127 0.00000 0.00000 0.00000 0.00000 0.02127 D91 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044210 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724896 5.242314 7.313958 2 9 0 -1.080020 8.010078 3.879045 3 9 0 3.941745 9.709669 4.072338 4 8 0 3.115184 5.632679 4.851643 5 1 0 3.284045 5.417970 3.912534 6 7 0 5.203903 7.490344 0.929207 7 7 0 4.350349 6.050451 2.435755 8 7 0 4.957018 7.086114 3.063717 9 7 0 2.066640 7.505296 8.474802 10 7 0 -0.531952 9.406073 15.366164 11 6 0 4.522421 6.341855 1.158931 12 6 0 5.454885 7.931830 2.151112 13 6 0 4.960990 7.155261 4.514992 14 6 0 3.562934 6.916698 5.055710 15 6 0 2.448854 8.029980 4.955302 16 6 0 1.092573 7.556792 4.615614 17 6 0 0.153258 8.430838 4.205273 18 6 0 0.393670 9.849752 4.344320 19 6 0 1.682876 10.263388 4.327640 20 6 0 2.691168 9.393845 4.472349 21 6 0 3.118135 7.538617 6.307569 22 6 0 2.336986 6.872482 7.369891 23 6 0 1.065183 5.466550 8.880067 24 6 0 1.345174 6.721026 9.346977 25 6 0 0.942671 7.282427 10.651275 26 6 0 0.402517 6.472282 11.658165 27 6 0 0.018676 7.014486 12.873926 28 6 0 0.177360 8.386663 13.101496 29 6 0 0.722413 9.205947 12.106664 30 6 0 1.100573 8.652343 10.893638 31 6 0 -0.216612 8.952972 14.359660 32 1 0 4.143435 5.702661 0.374882 33 1 0 5.979606 8.837187 2.416481 34 1 0 0.857068 6.505260 4.713798 35 1 0 -0.447539 10.487137 4.611990 36 1 0 3.762799 8.312083 6.712125 37 1 0 0.507240 4.674446 9.357436 38 1 0 0.287491 5.405381 11.503056 39 1 0 -0.397332 6.379962 13.647995 40 1 0 0.845938 10.268050 12.285035 41 1 0 1.522882 9.280619 10.118746 42 1 0 5.360740 8.121119 4.809586 43 1 0 5.604157 6.365074 4.910134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227494 0.000000 3 F 5.948091 5.305101 0.000000 4 O 2.854520 4.919116 4.232300 0.000000 5 H 3.745863 5.075944 4.344743 0.978028 0.000000 6 N 7.610662 6.961275 4.049410 4.816552 4.108629 7 N 5.598478 5.950809 4.029298 2.745302 1.928189 8 N 5.648962 6.161517 2.988501 2.949832 2.510386 9 N 2.566210 5.592607 5.268488 4.211106 5.162682 10 N 9.341749 11.584606 12.151405 11.751394 12.714261 11 C 6.849781 6.447428 4.490801 4.014893 3.157446 12 C 6.913849 6.759945 3.023477 4.248902 3.759608 13 C 4.686778 6.134244 2.785643 2.416317 2.488630 14 C 3.358814 4.912947 2.985165 1.375074 1.905470 15 C 3.722695 3.689401 2.414478 2.490339 2.933855 16 C 3.610777 2.338410 3.612175 2.801584 3.141883 17 C 4.722357 1.343294 4.000714 4.125590 4.354871 18 C 5.640868 2.402633 3.561240 5.044572 5.308615 19 C 5.842179 3.593360 2.339717 4.875402 5.119974 20 C 5.122854 4.060625 1.350443 3.803948 4.058630 21 C 2.868265 4.872834 3.223051 2.398401 3.203258 22 C 1.742192 5.015582 4.636674 2.912778 3.868571 23 C 1.714118 6.006800 7.028010 4.523086 5.440780 24 C 2.542429 6.118946 6.595149 4.952319 5.915264 25 C 3.988937 7.105199 7.626819 6.409150 7.373524 26 C 4.704640 8.067058 8.975053 7.375109 8.331240 27 C 6.079887 9.116261 10.006120 8.709465 9.670473 28 C 6.765899 9.315386 9.871506 9.180159 10.144045 29 C 6.299634 8.507208 8.669961 8.433797 9.383736 30 C 4.983190 7.373737 7.464605 7.048597 7.997782 31 C 8.196362 10.558305 11.121758 10.607902 11.571226 32 H 7.362882 6.699837 5.456003 4.593864 3.651655 33 H 7.416937 7.256826 2.766941 4.940020 4.603832 34 H 3.018111 2.591061 4.493879 2.424765 2.777488 35 H 6.287152 2.659523 4.490156 6.026292 6.333279 36 H 3.733462 5.618758 2.992281 3.325658 4.054973 37 H 2.445600 6.607466 8.067314 5.293558 6.157144 38 H 4.431846 8.171908 9.332526 7.231099 8.160607 39 H 6.776291 9.927523 11.027590 9.501158 10.452615 40 H 7.123355 8.914506 8.794555 9.049389 9.978297 41 H 4.920930 6.879189 6.526410 6.601913 7.519229 42 H 5.270556 6.508580 2.254012 3.352107 3.524823 43 H 4.699748 6.960417 3.827771 2.595151 2.697245 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171820 6.618307 6.148971 0.000000 10 N 15.652341 14.222958 13.669719 7.606347 0.000000 11 C 1.355072 1.320910 2.090695 7.804256 15.387709 12 C 1.323236 2.200139 1.340132 7.186876 14.582634 13 C 3.609590 2.432430 1.452927 4.917304 12.368772 14 C 4.477709 2.869594 2.437255 3.778297 11.369720 15 C 4.908252 3.725901 3.280223 3.578863 10.916267 16 C 5.522413 4.199280 4.190926 3.980552 11.028747 17 C 6.093123 5.139359 5.117377 4.769333 11.224353 18 C 6.353593 5.807978 5.486509 5.035492 11.069538 19 C 5.624656 5.333243 4.734192 4.995328 11.291124 20 C 4.742469 4.251927 3.527597 4.469483 11.360628 21 C 5.768842 4.327116 3.756172 2.409076 9.943273 22 C 7.076961 5.392130 5.045131 1.301679 8.865115 23 C 9.189174 7.256888 7.183266 2.307302 7.755007 24 C 9.291958 7.566091 7.256588 1.377055 6.853006 25 C 10.616964 8.979131 8.586301 2.459677 5.377227 26 C 11.798317 10.040725 9.746015 3.737676 4.819712 27 C 13.030324 11.342318 10.983286 4.877228 3.497732 28 C 13.199778 11.688873 11.193461 5.074691 2.582836 29 C 12.163987 10.800257 10.207863 4.229608 3.498260 30 C 10.838701 9.426912 8.867520 2.846010 4.820450 31 C 14.556727 13.094322 12.563834 6.476153 1.147951 32 H 2.151204 2.100230 3.131404 8.554020 16.134220 33 H 2.151205 3.228119 2.128581 7.334063 14.505803 34 H 5.847093 4.195157 4.457550 4.075327 11.127309 35 H 7.381224 6.887664 6.570643 5.489426 10.808704 36 H 6.016159 4.873144 4.029893 2.575828 9.722865 37 H 10.051018 8.035704 8.076359 3.350296 7.718357 38 H 11.845862 9.956850 9.790393 4.092106 5.621444 39 H 13.941820 12.180451 11.882536 5.839475 3.482467 40 H 12.476471 11.272859 10.585764 4.862181 3.483525 41 H 10.059951 8.800960 8.147550 2.479919 5.636797 42 H 3.934439 3.308116 2.069368 4.966300 12.157971 43 H 4.156226 2.791697 2.085173 5.149853 12.499123 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480965 2.536715 0.000000 14 C 4.054127 3.612017 1.517844 0.000000 15 C 4.643477 4.112097 2.696263 1.578181 0.000000 16 C 5.018823 5.024359 3.890502 2.589612 1.476074 17 C 5.721331 5.707525 4.983705 3.826455 2.448059 18 C 6.284793 5.839904 5.305641 4.376427 2.812232 19 C 5.786376 4.939786 4.521238 3.907050 2.443111 20 C 4.862805 3.894068 3.188287 2.690083 1.466999 21 C 5.469253 4.784470 2.599310 1.466895 1.586821 22 C 6.605582 6.170832 3.887906 2.619225 2.680029 23 C 8.504974 8.403924 6.089577 4.792431 4.887689 24 C 8.791061 8.374739 6.050683 4.834430 4.713627 25 C 10.188418 9.645443 7.336009 6.189498 5.938984 26 C 11.279384 10.864656 8.501238 7.333358 7.179295 27 C 12.568900 12.057058 9.711749 8.584628 8.345155 28 C 12.871894 12.164295 9.905934 8.851982 8.464478 29 C 11.937166 11.096517 8.933327 7.938839 7.450200 30 C 10.574115 9.793412 7.604683 6.569405 6.121195 31 C 14.266590 13.500268 11.267511 10.246700 9.818277 32 H 1.080246 3.137529 4.463065 4.870423 5.410015 33 H 3.151429 1.079548 2.875796 4.061294 4.423054 34 H 5.108678 5.453658 4.159832 2.758242 2.217404 35 H 7.335359 6.886518 6.353189 5.387840 3.813736 36 H 5.941110 4.879609 2.757044 2.175030 2.211891 37 H 9.279946 9.328497 7.031330 5.733219 5.865855 38 H 11.216618 10.979242 8.587008 7.387887 7.377878 39 H 13.423194 12.993655 10.617177 9.476241 9.294420 40 H 12.358063 11.375267 9.327201 8.418834 7.829641 41 H 9.895041 8.986827 6.909399 5.948467 5.392835 42 H 4.146787 2.666866 1.086033 2.177914 2.916953 43 H 3.904128 3.176352 1.092792 2.119451 3.567897 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785147 2.390176 1.354040 0.000000 20 C 2.439424 2.727581 2.345792 1.339291 0.000000 21 C 2.639308 3.742487 4.076567 3.661211 2.644278 22 C 3.098853 4.148729 4.668478 4.602325 3.857261 23 C 4.749255 5.610019 6.343216 6.641972 6.123353 24 C 4.811248 5.548085 5.976693 6.152732 5.719935 25 C 6.043753 6.594920 6.831562 7.030106 6.759767 26 C 7.158901 7.709972 8.056035 8.351550 8.087607 27 C 8.345483 8.784630 8.996307 9.293220 9.131816 28 C 8.575343 8.896366 8.881191 9.097759 9.044104 29 C 7.679360 7.959693 7.795931 7.909102 7.886321 30 C 6.372902 6.758749 6.695301 6.785784 6.656783 31 C 9.930242 10.174527 10.073911 10.294011 10.315447 32 H 5.543407 6.167362 6.856788 6.517582 5.702908 33 H 5.509872 6.108292 5.995375 4.914109 3.917944 34 H 1.082046 2.112297 3.396598 3.867118 3.430181 35 H 3.310420 2.180537 1.088826 2.160923 3.326601 36 H 3.477920 4.396271 4.395675 3.717451 2.708357 37 H 5.579912 6.385967 7.206110 7.610338 7.134868 38 H 7.260412 7.901205 8.426814 8.776897 8.433050 39 H 9.229770 9.678546 9.961099 10.309087 10.139763 40 H 8.138290 8.314909 7.964576 8.001288 8.075095 41 H 5.782837 6.129206 5.911262 5.876082 5.767105 42 H 4.309679 5.251570 5.279812 4.283488 2.976604 43 H 4.675609 5.871670 6.293830 5.559910 4.224999 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612457 2.217092 1.367520 0.000000 25 C 4.864777 3.588823 2.539605 1.475931 0.000000 26 C 6.094302 4.721400 3.027944 2.508399 1.400688 27 C 7.280000 5.974038 4.409330 3.779562 2.421929 28 C 7.451495 6.309360 5.209199 4.270193 2.794391 29 C 6.492224 5.521677 4.950910 3.765440 2.422107 30 C 5.132540 4.136836 3.768952 2.486358 1.400123 31 C 8.829331 7.726976 6.619975 5.705063 4.229276 32 H 6.294343 7.318599 9.048180 9.453350 10.878640 33 H 5.001487 6.454845 8.791513 8.601620 9.777516 34 H 2.953026 3.062653 4.298841 4.663813 5.988735 35 H 4.927758 5.331541 6.760999 6.310112 6.976806 36 H 1.085129 2.130270 4.480420 3.913926 4.952799 37 H 4.931728 3.482767 1.080097 2.211501 2.943669 38 H 6.289382 4.841060 2.736533 2.738301 2.162890 39 H 8.220878 6.865396 5.070149 4.653107 3.404465 40 H 6.952897 6.157251 5.890354 4.632796 3.404772 41 H 4.483801 3.744074 4.036203 2.679314 2.147790 42 H 2.759083 4.154196 6.485936 6.218758 7.372114 43 H 3.083883 4.120956 6.096721 6.160456 7.451959 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788622 2.426199 1.399286 0.000000 30 C 2.413390 2.788301 2.407810 1.385971 0.000000 31 C 3.719573 2.453669 1.434885 2.453926 3.720035 32 H 11.912147 13.227268 13.597806 12.712636 11.340364 33 H 11.050132 12.174280 12.167111 11.030581 9.782705 34 H 6.959306 8.218875 8.622944 7.871869 6.546731 35 H 8.154154 8.974199 8.767793 7.692878 6.724746 36 H 6.256170 7.325982 7.327005 6.256516 4.968729 37 H 2.921735 4.252080 5.282742 5.304627 4.305302 38 H 1.084236 2.130908 3.384551 3.872700 3.402243 39 H 2.146557 1.083912 2.157726 3.408185 3.872199 40 H 3.872653 3.408348 2.157133 1.084037 2.147402 41 H 3.392902 3.871565 3.392107 2.144329 1.083297 42 H 8.614271 9.736317 9.782317 8.714257 7.446268 43 H 8.520825 9.748914 10.031718 9.148335 7.830465 31 32 33 34 35 31 C 0.000000 32 H 15.004950 0.000000 33 H 13.455335 4.167122 0.000000 34 H 10.009332 5.501869 6.079140 0.000000 35 H 9.870362 7.869012 6.989334 4.191386 0.000000 36 H 8.644723 6.864008 4.862358 3.962473 5.183472 37 H 6.622084 9.745020 9.769957 5.003762 7.564274 38 H 4.582544 11.781041 11.258033 6.901317 8.593678 39 H 2.675726 14.044673 13.147251 9.022699 9.925764 40 H 2.676287 13.174521 11.215626 8.454723 7.784388 41 H 4.595491 10.705697 8.909764 6.112233 5.971818 42 H 11.090660 5.195899 2.573461 4.785733 6.274806 43 H 11.396144 4.810510 3.531375 4.753215 7.328255 36 37 38 39 40 36 H 0.000000 37 H 5.552363 0.000000 38 H 6.593914 2.277332 0.000000 39 H 8.315412 4.704884 2.453478 0.000000 40 H 6.587200 6.322496 4.956703 4.303558 0.000000 41 H 4.190508 4.777861 4.296507 4.955465 2.475092 42 H 2.491894 7.491259 8.826983 10.691328 8.993057 43 H 3.229336 6.972466 8.523764 10.600392 9.605365 41 42 43 41 H 0.000000 42 H 6.652877 0.000000 43 H 7.230964 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258406 0.0643752 0.0619956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2781171565 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2439639595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2299 1541. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464441 A.U. after 11 cycles NFock= 11 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 0.000022543 -0.000000706 -0.000017471 2 9 -0.000003545 -0.000002769 -0.000001396 3 9 0.000000940 0.000001874 -0.000000816 4 8 0.000005434 -0.000000630 -0.000005582 5 1 -0.000000335 0.000002649 0.000001216 6 7 -0.000000497 0.000001936 -0.000001047 7 7 -0.000003060 0.000005075 -0.000001360 8 7 0.000001797 -0.000000369 -0.000001018 9 7 -0.000003895 -0.000007273 -0.000001497 10 7 -0.008296869 0.011922584 0.026486110 11 6 0.000000769 0.000002031 -0.000000400 12 6 0.000003727 -0.000001110 0.000000737 13 6 -0.000000045 -0.000000212 0.000003717 14 6 -0.000010013 -0.000000405 -0.000007436 15 6 -0.000002948 0.000015350 0.000006568 16 6 0.000003653 -0.000000972 -0.000002599 17 6 0.000002365 0.000001611 -0.000000046 18 6 -0.000002781 -0.000003020 -0.000000495 19 6 -0.000001890 0.000004287 -0.000000932 20 6 -0.000002449 -0.000007346 0.000000304 21 6 0.000010174 -0.000011225 0.000000515 22 6 -0.000002701 -0.000015171 -0.000022733 23 6 -0.000001898 0.000018671 0.000003873 24 6 -0.000004171 -0.000023218 -0.000007020 25 6 -0.000019204 0.000030179 0.000066348 26 6 0.000054562 -0.000000104 -0.000112962 27 6 0.000038546 0.000321756 0.000048325 28 6 0.000205842 -0.000292461 -0.000654123 29 6 -0.000129337 -0.000200351 0.000232789 30 6 0.000006593 -0.000087025 -0.000085171 31 6 0.008118024 -0.011671248 -0.025919338 32 1 0.000000986 0.000001393 -0.000000191 33 1 -0.000000627 0.000002275 0.000000064 34 1 0.000000145 -0.000000013 0.000004469 35 1 -0.000001877 -0.000001231 0.000000835 36 1 0.000006873 -0.000004598 0.000000007 37 1 0.000001115 0.000002720 -0.000000238 38 1 0.000006741 -0.000010761 -0.000014426 39 1 -0.000003243 -0.000005048 0.000009334 40 1 -0.000001410 0.000008673 0.000004949 41 1 0.000002772 -0.000006752 -0.000011312 42 1 -0.000005223 0.000004916 -0.000002475 43 1 0.000004418 0.000006036 0.000001922 ------------------------------------------------------------------- Cartesian Forces: Max 0.026486110 RMS 0.003722181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208012 RMS 0.001967023 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 -- RFO/linear search Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329688 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78937 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99866 0.00000 0.00000 0.00001 0.00001 2.99866 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09515 0.00000 0.00000 0.00000 0.00000 2.09516 A7 2.27727 -0.00000 0.00000 -0.00000 -0.00000 2.27727 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00358 0.00000 0.00000 0.00000 0.00000 2.00359 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02322 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A30 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A47 1.92577 -0.00000 0.00000 -0.00000 -0.00000 1.92577 A48 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19519 0.00001 0.00000 0.00002 0.00002 2.19520 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09239 0.00003 0.00000 0.00005 0.00005 2.09244 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12361 -0.00000 0.00000 -0.00000 -0.00000 3.12361 D5 -0.84855 -0.00000 0.00000 -0.00000 -0.00000 -0.84856 D6 1.67866 -0.00000 0.00000 -0.00000 -0.00000 1.67866 D7 2.90057 0.00000 0.00000 0.00000 0.00000 2.90057 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84241 0.00000 0.00000 0.00001 0.00001 -0.84240 D21 -2.99686 0.00000 0.00000 0.00001 0.00001 -2.99685 D22 1.21342 0.00000 0.00000 0.00001 0.00001 1.21343 D23 2.27020 0.00000 0.00000 0.00000 0.00000 2.27020 D24 0.11575 0.00000 0.00000 0.00001 0.00001 0.11576 D25 -1.95716 0.00000 0.00000 0.00001 0.00001 -1.95715 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13039 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D30 1.17846 -0.00000 0.00000 -0.00000 -0.00000 1.17846 D31 -1.30555 -0.00000 0.00000 -0.00000 -0.00000 -1.30555 D32 -2.61150 -0.00000 0.00000 -0.00000 -0.00000 -2.61150 D33 -2.99304 -0.00000 0.00000 -0.00000 -0.00000 -2.99304 D34 0.80614 -0.00000 0.00000 -0.00000 -0.00000 0.80613 D35 -0.49982 -0.00000 0.00000 -0.00000 -0.00000 -0.49982 D36 -0.89594 -0.00000 0.00000 -0.00000 -0.00000 -0.89594 D37 2.90323 -0.00000 0.00000 -0.00000 -0.00000 2.90323 D38 1.59728 -0.00000 0.00000 -0.00000 -0.00000 1.59728 D39 -0.03287 0.00000 0.00000 0.00001 0.00001 -0.03287 D40 -2.58407 0.00000 0.00000 0.00001 0.00001 -2.58406 D41 2.44141 0.00000 0.00000 0.00000 0.00000 2.44142 D42 -0.10979 0.00000 0.00000 0.00001 0.00001 -0.10978 D43 0.08212 -0.00000 0.00000 -0.00000 -0.00000 0.08212 D44 2.67901 -0.00000 0.00000 -0.00000 -0.00000 2.67901 D45 -2.39981 -0.00000 0.00000 -0.00000 -0.00000 -2.39982 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87284 0.00000 0.00000 0.00000 0.00000 -2.87283 D48 0.28479 0.00000 0.00000 0.00001 0.00001 0.28479 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90596 0.00000 0.00000 0.00000 0.00000 2.90596 D51 2.31283 0.00000 0.00000 0.00000 0.00000 2.31284 D52 -0.81272 0.00000 0.00000 0.00000 0.00000 -0.81272 D53 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D54 3.06252 -0.00000 0.00000 -0.00000 -0.00000 3.06252 D55 -2.55516 0.00000 0.00000 0.00000 0.00000 -2.55516 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16963 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06718 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28067 -0.00000 0.00000 -0.00000 -0.00000 2.28067 D62 -0.05608 0.00000 0.00000 0.00000 0.00000 -0.05608 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D66 2.91805 -0.00000 0.00000 -0.00000 -0.00000 2.91805 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49320 0.00000 0.00000 0.00000 0.00000 -2.49320 D71 -0.24880 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71497 -0.00000 0.00000 -0.00000 -0.00000 2.71497 D73 2.79696 -0.00000 0.00000 -0.00000 -0.00000 2.79696 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05416 0.00001 0.00000 0.00001 0.00001 -0.05414 D76 3.07081 0.00001 0.00000 0.00001 0.00001 3.07082 D77 1.28311 0.00001 0.00000 0.00002 0.00002 1.28313 D78 -1.87511 0.00001 0.00000 0.00002 0.00002 -1.87509 D79 -2.67186 0.00001 0.00000 0.00001 0.00001 -2.67185 D80 0.45310 0.00001 0.00000 0.00001 0.00001 0.45311 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D83 -3.12267 0.00000 0.00000 0.00000 0.00000 -3.12267 D84 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D85 -2.95861 0.00001 0.00000 0.00002 0.00002 -2.95859 D86 0.18359 0.00001 0.00000 0.00002 0.00002 0.18361 D87 0.19319 0.00001 0.00000 0.00002 0.00002 0.19321 D88 -2.94780 0.00001 0.00000 0.00002 0.00002 -2.94778 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02127 0.00000 0.00000 0.00000 0.00000 0.02127 D91 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D93 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13603 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00428 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725083 5.241982 7.313227 2 9 0 -1.079831 8.009993 3.878444 3 9 0 3.941941 9.709558 4.071880 4 8 0 3.115385 5.632521 4.850874 5 1 0 3.284252 5.417891 3.911750 6 7 0 5.204147 7.490519 0.928595 7 7 0 4.350575 6.050498 2.435010 8 7 0 4.957230 7.086111 3.063068 9 7 0 2.066809 7.504895 8.474198 10 7 0 -0.539257 9.416007 15.389532 11 6 0 4.522666 6.342008 1.158213 12 6 0 5.455108 7.931904 2.150541 13 6 0 4.961181 7.155142 4.514352 14 6 0 3.563124 6.916526 5.055045 15 6 0 2.449041 8.029812 4.954717 16 6 0 1.092762 7.556652 4.614989 17 6 0 0.153449 8.430729 4.204707 18 6 0 0.393862 9.849632 4.343858 19 6 0 1.683070 10.263268 4.327213 20 6 0 2.691360 9.393708 4.471864 21 6 0 3.118318 7.538347 6.306953 22 6 0 2.337166 6.872137 7.369235 23 6 0 1.065364 5.466154 8.879370 24 6 0 1.345339 6.720598 9.346364 25 6 0 0.942821 7.281948 10.650736 26 6 0 0.402716 6.471844 11.657574 27 6 0 0.018868 7.014098 12.873431 28 6 0 0.177475 8.386065 13.101107 29 6 0 0.722432 9.205248 12.106422 30 6 0 1.100653 8.651769 10.893239 31 6 0 -0.216653 8.952520 14.359801 32 1 0 4.143695 5.702878 0.374105 33 1 0 5.979821 8.837241 2.415994 34 1 0 0.857256 6.505113 4.713098 35 1 0 -0.447348 10.486999 4.611571 36 1 0 3.762982 8.311784 6.711564 37 1 0 0.507425 4.674025 9.356696 38 1 0 0.287697 5.404936 11.502444 39 1 0 -0.397125 6.379529 13.647484 40 1 0 0.845928 10.267350 12.284871 41 1 0 1.522942 9.280140 10.118406 42 1 0 5.360918 8.120982 4.809024 43 1 0 5.604351 6.364931 4.909438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227539 0.000000 3 F 5.948111 5.305105 0.000000 4 O 2.854583 4.919129 4.232288 0.000000 5 H 3.745931 5.075956 4.344722 0.978027 0.000000 6 N 7.610738 6.961311 4.049388 4.816571 4.108649 7 N 5.598563 5.950835 4.029273 2.745323 1.928211 8 N 5.649020 6.161534 2.988476 2.949842 2.510393 9 N 2.566205 5.592623 5.268498 4.211149 5.162722 10 N 9.368907 11.609231 12.176065 11.778560 12.741414 11 C 6.849870 6.447464 4.490778 4.014917 3.157472 12 C 6.913905 6.759968 3.023453 4.248913 3.759619 13 C 4.686813 6.134247 2.785619 2.416317 2.488627 14 C 3.358851 4.912952 2.985154 1.375073 1.905466 15 C 3.722724 3.689403 2.414477 2.490341 2.933852 16 C 3.610819 2.338414 3.612173 2.801593 3.141890 17 C 4.722397 1.343297 4.000715 4.125599 4.354877 18 C 5.640898 2.402634 3.561244 5.044578 5.308616 19 C 5.842204 3.593364 2.339720 4.875404 5.119969 20 C 5.122876 4.060628 1.350445 3.803942 4.058617 21 C 2.868272 4.872840 3.223052 2.398405 3.203259 22 C 1.742179 5.015596 4.636681 2.912802 3.868593 23 C 1.714143 6.006850 7.028025 4.523168 5.440868 24 C 2.542471 6.118998 6.595180 4.952414 5.915358 25 C 3.989030 7.105288 7.626884 6.409294 7.373665 26 C 4.704739 8.067138 8.975058 7.375243 8.331379 27 C 6.080085 9.116400 10.006164 8.709684 9.670695 28 C 6.766085 9.315566 9.871665 9.180396 10.144279 29 C 6.299802 8.507432 8.670261 8.434072 9.384010 30 C 4.983277 7.373855 7.464769 7.048772 7.997954 31 C 8.197111 10.558990 11.122425 10.608702 11.572023 32 H 7.362983 6.699880 5.455981 4.593891 3.651683 33 H 7.416979 7.256844 2.766921 4.940027 4.603839 34 H 3.018160 2.591065 4.493875 2.424777 2.777503 35 H 6.287177 2.659524 4.490160 6.026300 6.333281 36 H 3.733459 5.618762 2.992279 3.325658 4.054968 37 H 2.445615 6.607520 8.067328 5.293638 6.157235 38 H 4.431949 8.172015 9.332554 7.231251 8.160769 39 H 6.776473 9.927671 11.027637 9.501373 10.452837 40 H 7.123516 8.914720 8.794865 9.049662 9.978569 41 H 4.921038 6.879305 6.526595 6.602114 7.519426 42 H 5.270576 6.508575 2.253985 3.352106 3.524819 43 H 4.699781 6.960422 3.827747 2.595151 2.697245 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171856 6.618357 6.149003 0.000000 10 N 15.678421 14.249798 13.696039 7.633201 0.000000 11 C 1.355071 1.320910 2.090696 7.804305 15.414375 12 C 1.323236 2.200137 1.340132 7.186901 14.608417 13 C 3.609593 2.432435 1.452929 4.917327 12.394994 14 C 4.477724 2.869611 2.437265 3.778326 11.396427 15 C 4.908269 3.725914 3.280231 3.578881 10.942432 16 C 5.522442 4.199304 4.190940 3.980571 11.054929 17 C 6.093149 5.139377 5.117387 4.769347 11.249485 18 C 6.353603 5.807985 5.486510 5.035499 11.093496 19 C 5.624654 5.333240 4.734186 4.995335 11.315100 20 C 4.742467 4.251920 3.527588 4.469492 11.385642 21 C 5.768856 4.327134 3.756181 2.409096 9.969789 22 C 7.076992 5.392169 5.045155 1.301699 8.892145 23 C 9.189255 7.256986 7.183331 2.307275 7.781925 24 C 9.292040 7.566194 7.256663 1.377067 6.880175 25 C 10.617082 8.979276 8.586415 2.459750 5.404345 26 C 11.798409 10.040857 9.746100 3.737684 4.845917 27 C 13.030472 11.342524 10.983434 4.877314 3.522986 28 C 13.199980 11.689108 11.193666 5.074872 2.609861 29 C 12.164287 10.800559 10.208158 4.229846 3.523505 30 C 10.838879 9.427102 8.867697 2.846144 4.846649 31 C 14.557466 13.095111 12.564582 6.476892 1.174410 32 H 2.151204 2.100231 3.131405 8.554077 16.161077 33 H 2.151206 3.228117 2.128580 7.334075 14.530865 34 H 5.847132 4.195192 4.457571 4.075348 11.153913 35 H 7.381233 6.887672 6.570644 5.489428 10.831431 36 H 6.016159 4.873150 4.029891 2.575840 9.748625 37 H 10.051106 8.035809 8.076427 3.350270 7.744485 38 H 11.845988 9.957012 9.790503 4.092107 5.646415 39 H 13.941975 12.180660 11.882686 5.839546 3.503588 40 H 12.476773 11.273161 10.586063 4.862400 3.504631 41 H 10.060152 8.801175 8.147754 2.480062 5.661791 42 H 3.934436 3.308117 2.069368 4.966309 12.183444 43 H 4.156227 2.791705 2.085173 5.149878 12.525388 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480970 2.536715 0.000000 14 C 4.054145 3.612027 1.517844 0.000000 15 C 4.643494 4.112107 2.696260 1.578180 0.000000 16 C 5.018854 5.024378 3.890502 2.589613 1.476071 17 C 5.721358 5.707540 4.983703 3.826456 2.448059 18 C 6.284805 5.839908 5.305633 4.376427 2.812233 19 C 5.786376 4.939780 4.521226 3.907048 2.443113 20 C 4.862801 3.894062 3.188271 2.690075 1.466996 21 C 5.469272 4.784478 2.599309 1.466897 1.586825 22 C 6.605622 6.170854 3.887918 2.619240 2.680042 23 C 8.505076 8.403982 6.089619 4.792478 4.887720 24 C 8.791163 8.374803 6.050743 4.834499 4.713678 25 C 10.188561 9.645542 7.336110 6.189611 5.939077 26 C 11.279514 10.864719 8.501302 7.333439 7.179346 27 C 12.569098 12.057174 9.711877 8.584779 8.345265 28 C 12.872123 12.164479 9.906128 8.852191 8.464668 29 C 11.937470 11.096810 8.933614 7.939124 7.450484 30 C 10.574304 9.793582 7.604853 6.569578 6.121359 31 C 14.267370 13.500983 11.268248 10.247462 9.819008 32 H 1.080246 3.137528 4.463070 4.870442 5.410035 33 H 3.151428 1.079548 2.875794 4.061300 4.423060 34 H 5.108722 5.453684 4.159837 2.758244 2.217400 35 H 7.335371 6.886520 6.353181 5.387841 3.813737 36 H 5.941115 4.879603 2.757035 2.175027 2.211891 37 H 9.280057 9.328559 7.031372 5.733264 5.865885 38 H 11.216781 10.979335 8.587090 7.387982 7.377948 39 H 13.423399 12.993775 10.617303 9.476389 9.294530 40 H 12.358367 11.375566 9.327493 8.419119 7.829924 41 H 9.895253 8.987021 6.909598 5.948668 5.393021 42 H 4.146786 2.666862 1.086033 2.177913 2.916945 43 H 3.904134 3.176349 1.092793 2.119450 3.567893 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412411 1.445837 0.000000 19 C 2.785147 2.390177 1.354041 0.000000 20 C 2.439421 2.727580 2.345793 1.339294 0.000000 21 C 2.639309 3.742490 4.076572 3.661216 2.644278 22 C 3.098866 4.148742 4.668491 4.602337 3.857270 23 C 4.749303 5.610060 6.343237 6.641988 6.123369 24 C 4.811308 5.548133 5.976723 6.152759 5.719968 25 C 6.043855 6.595005 6.831622 7.030162 6.759835 26 C 7.158979 7.710032 8.056052 8.351551 8.087621 27 C 8.345626 8.784744 8.996360 9.293251 9.131872 28 C 8.575539 8.896544 8.881343 9.097907 9.044268 29 C 7.679621 7.959944 7.796190 7.909382 7.886613 30 C 6.373050 6.758884 6.695433 6.785929 6.656942 31 C 9.930980 10.175223 10.074554 10.294650 10.316127 32 H 5.543444 6.167394 6.856803 6.517584 5.702906 33 H 5.509885 6.108303 5.995376 4.914101 3.917938 34 H 1.082046 2.112298 3.396598 3.867118 3.430177 35 H 3.310421 2.180537 1.088826 2.160924 3.326603 36 H 3.477919 4.396272 4.395677 3.717453 2.708355 37 H 5.579960 6.386010 7.206133 7.610354 7.134884 38 H 7.260513 7.901291 8.426858 8.776924 8.433086 39 H 9.229916 9.678666 9.961161 10.309126 10.139823 40 H 8.138544 8.315152 7.964831 8.001571 8.075391 41 H 5.782998 6.129343 5.911391 5.876232 5.767281 42 H 4.309672 5.251559 5.279796 4.283468 2.976583 43 H 4.675611 5.871670 6.293824 5.559899 4.224983 21 22 23 24 25 21 C 0.000000 22 C 1.477321 0.000000 23 C 3.889208 2.423794 0.000000 24 C 3.612504 2.217143 1.367516 0.000000 25 C 4.864872 3.588926 2.539658 1.475981 0.000000 26 C 6.094348 4.721460 3.028025 2.508408 1.400609 27 C 7.280114 5.974180 4.409513 3.779665 2.421943 28 C 7.451692 6.309564 5.209346 4.270337 2.794485 29 C 6.492509 5.521930 4.950989 3.765556 2.422122 30 C 5.132709 4.136987 3.768960 2.486386 1.400046 31 C 8.830078 7.727742 6.620682 5.705773 4.229935 32 H 6.294365 7.318645 9.048298 9.453464 10.878796 33 H 5.001488 6.454856 8.791550 8.601664 9.777591 34 H 2.953024 3.062663 4.298903 4.663883 5.988851 35 H 4.927762 5.331552 6.761013 6.310132 6.976850 36 H 1.085130 2.130274 4.480417 3.913954 4.952872 37 H 4.931738 3.482765 1.080095 2.211486 2.943701 38 H 6.289435 4.841117 2.736609 2.738294 2.162815 39 H 8.220985 6.865524 5.070309 4.653186 3.404455 40 H 6.953181 6.157494 5.890422 4.632891 3.404763 41 H 4.483999 3.744247 4.036221 2.679337 2.147717 42 H 2.759078 4.154200 6.485955 6.218795 7.372188 43 H 3.083880 4.120966 6.096767 6.160519 7.452066 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788401 2.425787 1.399084 0.000000 30 C 2.413172 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454026 1.435451 2.454276 3.720591 32 H 11.912301 13.227496 13.598050 12.712942 11.340558 33 H 11.050159 12.174350 12.167268 11.030864 9.782861 34 H 6.959415 8.219063 8.623153 7.872111 6.546871 35 H 8.154155 8.974226 8.767927 7.693117 6.724859 36 H 6.256180 7.326048 7.327185 6.256813 4.968903 37 H 2.921842 4.252300 5.282871 5.304640 4.305269 38 H 1.084246 2.131028 3.384524 3.872487 3.402052 39 H 2.146627 1.083921 2.157517 3.407780 3.871986 40 H 3.872441 3.407943 2.156920 1.084046 2.147469 41 H 3.392709 3.871349 3.392072 2.144441 1.083302 42 H 8.614295 9.736393 9.782484 8.714540 7.446427 43 H 8.520903 9.749063 10.031919 9.148613 7.830633 31 32 33 34 35 31 C 0.000000 32 H 15.005749 0.000000 33 H 13.456006 4.167121 0.000000 34 H 10.010092 5.501920 6.079160 0.000000 35 H 9.870958 7.869028 6.989332 4.191386 0.000000 36 H 8.645436 6.864016 4.862346 3.962470 5.183475 37 H 6.622754 9.745150 9.769997 5.003826 7.564290 38 H 4.583035 11.781232 11.258089 6.901449 8.593706 39 H 2.675864 14.044910 13.147325 9.022887 9.925802 40 H 2.676413 13.174825 11.215918 8.454957 7.784622 41 H 4.595971 10.705913 8.909944 6.112387 5.971916 42 H 11.091352 5.195899 2.573453 4.785729 6.274789 43 H 11.396889 4.810517 3.531368 4.753222 7.328249 36 37 38 39 40 36 H 0.000000 37 H 5.552357 0.000000 38 H 6.593929 2.277442 0.000000 39 H 8.315472 4.705084 2.453571 0.000000 40 H 6.587503 6.322506 4.956499 4.303143 0.000000 41 H 4.190712 4.777843 4.296347 4.955258 2.475177 42 H 2.491880 7.491278 8.827024 10.691403 8.993349 43 H 3.229325 6.972512 8.523856 10.600537 9.605648 41 42 43 41 H 0.000000 42 H 6.653064 0.000000 43 H 7.231162 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257589 0.0643183 0.0619430 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4067997774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3726568155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3269 1799. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3232 3106. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452171 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004686 -0.000006423 0.000027192 2 9 0.000003546 -0.000000498 0.000000760 3 9 -0.000003939 -0.000000057 0.000000031 4 8 0.000000974 0.000000703 0.000003224 5 1 -0.000000116 0.000000055 -0.000002473 6 7 0.000000081 0.000002320 0.000001022 7 7 -0.000004823 0.000003653 0.000000703 8 7 -0.000000418 -0.000000237 0.000001078 9 7 -0.000004384 0.000011641 -0.000002614 10 7 0.009147864 -0.013150694 -0.029209507 11 6 0.000000211 0.000001262 0.000000170 12 6 0.000004476 0.000000481 -0.000000449 13 6 0.000003735 -0.000000713 0.000003235 14 6 -0.000011476 -0.000000615 -0.000015787 15 6 0.000001144 0.000005713 0.000017109 16 6 -0.000002465 -0.000002682 -0.000001860 17 6 -0.000002180 -0.000004352 -0.000002836 18 6 -0.000000814 0.000002756 -0.000000084 19 6 -0.000001676 -0.000007009 -0.000001430 20 6 0.000001022 0.000009355 -0.000001335 21 6 0.000008585 -0.000003867 0.000001871 22 6 -0.000007118 0.000023984 0.000022109 23 6 -0.000005859 -0.000018199 -0.000009580 24 6 0.000010190 0.000022301 0.000009849 25 6 0.000018038 -0.000033887 -0.000074693 26 6 -0.000045172 -0.000005208 0.000129941 27 6 -0.000043403 -0.000357549 -0.000053951 28 6 -0.000227370 0.000319362 0.000721561 29 6 0.000141554 0.000218716 -0.000256311 30 6 -0.000023158 0.000097059 0.000088348 31 6 -0.008953767 0.012865929 0.028585003 32 1 0.000000974 0.000001396 -0.000000028 33 1 -0.000000571 0.000002277 -0.000000118 34 1 -0.000001033 -0.000000225 0.000002099 35 1 -0.000001085 -0.000001973 0.000001671 36 1 0.000005764 -0.000006275 0.000002775 37 1 -0.000000244 -0.000003972 -0.000000866 38 1 -0.000002228 0.000008777 0.000016395 39 1 0.000005806 0.000001811 -0.000010074 40 1 -0.000001840 -0.000011594 -0.000005243 41 1 -0.000003691 0.000006090 0.000013094 42 1 -0.000004747 0.000004156 -0.000002230 43 1 0.000004299 0.000006232 0.000002233 ------------------------------------------------------------------- Cartesian Forces: Max 0.029209507 RMS 0.004104841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313546 RMS 0.002169243 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 -- RFO/linear search Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329773 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99866 -0.00001 0.00000 -0.00001 -0.00001 2.99866 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78911 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86636 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A7 2.27727 0.00000 0.00000 0.00000 0.00000 2.27727 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A26 2.02322 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A30 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12870 -0.00001 0.00000 -0.00001 -0.00001 2.12869 A47 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A48 1.94705 0.00000 0.00000 0.00000 0.00000 1.94706 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19520 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09244 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13235 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12361 -0.00000 0.00000 -0.00000 -0.00000 3.12361 D5 -0.84856 -0.00000 0.00000 -0.00000 -0.00000 -0.84856 D6 1.67866 0.00000 0.00000 0.00000 0.00000 1.67866 D7 2.90057 -0.00000 0.00000 -0.00000 -0.00000 2.90056 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84240 0.00000 0.00000 0.00001 0.00001 -0.84240 D21 -2.99685 0.00000 0.00000 0.00001 0.00001 -2.99684 D22 1.21343 0.00000 0.00000 0.00001 0.00001 1.21343 D23 2.27020 0.00000 0.00000 0.00001 0.00001 2.27021 D24 0.11576 0.00000 0.00000 0.00001 0.00001 0.11576 D25 -1.95715 0.00000 0.00000 0.00000 0.00000 -1.95715 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D27 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13039 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D30 1.17846 -0.00000 0.00000 -0.00000 -0.00000 1.17846 D31 -1.30555 -0.00000 0.00000 -0.00000 -0.00000 -1.30556 D32 -2.61150 -0.00000 0.00000 -0.00000 -0.00000 -2.61151 D33 -2.99304 -0.00000 0.00000 -0.00000 -0.00000 -2.99304 D34 0.80613 -0.00000 0.00000 -0.00000 -0.00000 0.80613 D35 -0.49982 -0.00000 0.00000 -0.00000 -0.00000 -0.49982 D36 -0.89594 -0.00000 0.00000 -0.00000 -0.00000 -0.89595 D37 2.90323 -0.00000 0.00000 -0.00000 -0.00000 2.90323 D38 1.59728 -0.00000 0.00000 -0.00000 -0.00000 1.59727 D39 -0.03287 -0.00000 0.00000 -0.00000 -0.00000 -0.03287 D40 -2.58406 -0.00000 0.00000 -0.00000 -0.00000 -2.58407 D41 2.44142 0.00000 0.00000 0.00000 0.00000 2.44142 D42 -0.10978 0.00000 0.00000 0.00000 0.00000 -0.10978 D43 0.08212 -0.00000 0.00000 -0.00000 -0.00000 0.08212 D44 2.67901 -0.00000 0.00000 -0.00000 -0.00000 2.67901 D45 -2.39982 -0.00000 0.00000 -0.00000 -0.00000 -2.39982 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87283 -0.00000 0.00000 -0.00000 -0.00000 -2.87284 D48 0.28479 0.00000 0.00000 0.00000 0.00000 0.28479 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90596 0.00000 0.00000 0.00000 0.00000 2.90596 D51 2.31284 0.00000 0.00000 0.00000 0.00000 2.31284 D52 -0.81272 0.00000 0.00000 0.00000 0.00000 -0.81272 D53 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D54 3.06252 -0.00000 0.00000 -0.00000 -0.00000 3.06251 D55 -2.55516 0.00000 0.00000 0.00000 0.00000 -2.55516 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28067 0.00000 0.00000 0.00001 0.00001 2.28067 D62 -0.05608 0.00000 0.00000 0.00000 0.00000 -0.05608 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D66 2.91805 -0.00000 0.00000 -0.00000 -0.00000 2.91804 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49320 0.00000 0.00000 0.00000 0.00000 -2.49320 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71497 -0.00000 0.00000 -0.00000 -0.00000 2.71497 D73 2.79696 -0.00000 0.00000 -0.00000 -0.00000 2.79696 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05414 0.00001 0.00000 0.00002 0.00002 -0.05413 D76 3.07082 0.00001 0.00000 0.00002 0.00002 3.07084 D77 1.28313 0.00001 0.00000 0.00001 0.00001 1.28314 D78 -1.87509 0.00001 0.00000 0.00001 0.00001 -1.87508 D79 -2.67185 0.00001 0.00000 0.00001 0.00001 -2.67183 D80 0.45311 0.00001 0.00000 0.00001 0.00001 0.45313 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D83 -3.12267 0.00000 0.00000 0.00000 0.00000 -3.12267 D84 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00913 D85 -2.95859 0.00001 0.00000 0.00001 0.00001 -2.95858 D86 0.18361 0.00001 0.00000 0.00001 0.00001 0.18362 D87 0.19321 0.00001 0.00000 0.00001 0.00001 0.19322 D88 -2.94778 0.00001 0.00000 0.00001 0.00001 -2.94777 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02127 0.00000 0.00000 0.00000 0.00000 0.02127 D91 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D92 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12092 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13603 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044210 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724932 5.242297 7.313971 2 9 0 -1.080019 8.010113 3.879092 3 9 0 3.941762 9.709661 4.072337 4 8 0 3.115175 5.632677 4.851634 5 1 0 3.284025 5.417973 3.912522 6 7 0 5.203894 7.490340 0.929196 7 7 0 4.350321 6.050455 2.435740 8 7 0 4.957012 7.086104 3.063704 9 7 0 2.066649 7.505290 8.474801 10 7 0 -0.532003 9.406085 15.366137 11 6 0 4.522392 6.341862 1.158917 12 6 0 5.454890 7.931815 2.151102 13 6 0 4.960992 7.155245 4.514980 14 6 0 3.562937 6.916690 5.055706 15 6 0 2.448866 8.029983 4.955315 16 6 0 1.092577 7.556808 4.615639 17 6 0 0.153265 8.430862 4.205308 18 6 0 0.393691 9.849774 4.344357 19 6 0 1.682900 10.263398 4.327664 20 6 0 2.691187 9.393847 4.472362 21 6 0 3.118154 7.538606 6.307573 22 6 0 2.337005 6.872472 7.369896 23 6 0 1.065211 5.466537 8.880076 24 6 0 1.345187 6.721019 9.346978 25 6 0 0.942672 7.282424 10.651270 26 6 0 0.402553 6.472274 11.658174 27 6 0 0.018698 7.014482 12.873930 28 6 0 0.177334 8.386668 13.101479 29 6 0 0.722354 9.205958 12.106633 30 6 0 1.100526 8.652350 10.893612 31 6 0 -0.216652 8.952981 14.359637 32 1 0 4.143391 5.702679 0.374867 33 1 0 5.979628 8.837162 2.416473 34 1 0 0.857063 6.505278 4.713825 35 1 0 -0.447510 10.487166 4.612038 36 1 0 3.762830 8.312062 6.712128 37 1 0 0.507273 4.674431 9.357448 38 1 0 0.287566 5.405366 11.503081 39 1 0 -0.397283 6.379954 13.648010 40 1 0 0.845841 10.268067 12.284988 41 1 0 1.522810 9.280629 10.118710 42 1 0 5.360748 8.121101 4.809574 43 1 0 5.604155 6.365054 4.910117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227519 0.000000 3 F 5.948098 5.305100 0.000000 4 O 2.854518 4.919115 4.232298 0.000000 5 H 3.745863 5.075942 4.344737 0.978028 0.000000 6 N 7.610666 6.961295 4.049407 4.816553 4.108630 7 N 5.598475 5.950808 4.029287 2.745299 1.928187 8 N 5.648959 6.161525 2.988498 2.949832 2.510386 9 N 2.566210 5.592576 5.268490 4.211107 5.162682 10 N 9.341748 11.584527 12.151405 11.751395 12.714259 11 C 6.849782 6.447436 4.490792 4.014892 3.157446 12 C 6.913850 6.759964 3.023481 4.248904 3.759609 13 C 4.686769 6.134245 2.785642 2.416318 2.488632 14 C 3.358812 4.912946 2.985164 1.375074 1.905470 15 C 3.722705 3.689401 2.414478 2.490340 2.933855 16 C 3.610794 2.338410 3.612175 2.801585 3.141883 17 C 4.722380 1.343294 4.000714 4.125589 4.354868 18 C 5.640891 2.402633 3.561240 5.044572 5.308612 19 C 5.842196 3.593359 2.339716 4.875401 5.119969 20 C 5.122866 4.060626 1.350443 3.803947 4.058627 21 C 2.868265 4.872833 3.223055 2.398402 3.203258 22 C 1.742192 5.015575 4.636677 2.912779 3.868572 23 C 1.714118 6.006799 7.028015 4.523085 5.440780 24 C 2.542429 6.118919 6.595151 4.952319 5.915263 25 C 3.988937 7.105154 7.626820 6.409151 7.373523 26 C 4.704639 8.067037 8.975054 7.375109 8.331240 27 C 6.079886 9.116226 10.006121 8.709466 9.670472 28 C 6.765899 9.315318 9.871506 9.180159 10.144043 29 C 6.299633 8.507116 8.669961 8.433798 9.383733 30 C 4.983189 7.373652 7.464605 7.048598 7.997780 31 C 8.196361 10.558230 11.121758 10.607903 11.571224 32 H 7.362884 6.699841 5.455991 4.593863 3.651653 33 H 7.416939 7.256851 2.766955 4.940023 4.603835 34 H 3.018124 2.591061 4.493879 2.424766 2.777492 35 H 6.287177 2.659524 4.490155 6.026292 6.333276 36 H 3.733457 5.618759 2.992289 3.325658 4.054972 37 H 2.445600 6.607470 8.067320 5.293557 6.157144 38 H 4.431846 8.171916 9.332527 7.231099 8.160608 39 H 6.776291 9.927503 11.027592 9.501159 10.452615 40 H 7.123354 8.914392 8.794554 9.049391 9.978293 41 H 4.920928 6.879081 6.526409 6.601914 7.519225 42 H 5.270548 6.508579 2.254011 3.352107 3.524824 43 H 4.699731 6.960418 3.827770 2.595153 2.697251 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171823 6.618304 6.148974 0.000000 10 N 15.652343 14.222956 13.669727 7.606347 0.000000 11 C 1.355072 1.320910 2.090695 7.804255 15.387705 12 C 1.323236 2.200138 1.340132 7.186882 14.582644 13 C 3.609590 2.432430 1.452927 4.917309 12.368786 14 C 4.477711 2.869592 2.437256 3.778298 11.369723 15 C 4.908262 3.725899 3.280228 3.578850 10.916247 16 C 5.522428 4.199280 4.190933 3.980528 11.028703 17 C 6.093140 5.139356 5.117384 4.769306 11.224292 18 C 6.353606 5.807973 5.486514 5.035470 11.069481 19 C 5.624664 5.333235 4.734195 4.995314 11.291087 20 C 4.742475 4.251920 3.527599 4.469475 11.360608 21 C 5.768845 4.327114 3.756173 2.409077 9.943275 22 C 7.076965 5.392128 5.045132 1.301679 8.865116 23 C 9.189177 7.256884 7.183265 2.307302 7.755006 24 C 9.291961 7.566088 7.256590 1.377055 6.853006 25 C 10.616967 8.979129 8.586304 2.459678 5.377227 26 C 11.798318 10.040722 9.746014 3.737674 4.819712 27 C 13.030326 11.342315 10.983287 4.877226 3.497732 28 C 13.199780 11.688871 11.193467 5.074691 2.582836 29 C 12.163990 10.800255 10.207873 4.229610 3.498260 30 C 10.838703 9.426909 8.867529 2.846012 4.820450 31 C 14.556730 13.094319 12.563841 6.476153 1.147951 32 H 2.151204 2.100230 3.131404 8.554016 16.134209 33 H 2.151205 3.228118 2.128581 7.334073 14.505820 34 H 5.847112 4.195162 4.457560 4.075299 11.127260 35 H 7.381237 6.887659 6.570648 5.489400 10.808632 36 H 6.016161 4.873141 4.029893 2.575835 9.722877 37 H 10.051021 8.035701 8.076357 3.350296 7.718354 38 H 11.845862 9.956846 9.790388 4.092102 5.621445 39 H 13.941822 12.180448 11.882536 5.839473 3.482467 40 H 12.476474 11.272857 10.585777 4.862184 3.483525 41 H 10.059954 8.800958 8.147563 2.479924 5.636798 42 H 3.934438 3.308115 2.069368 4.966306 12.157989 43 H 4.156226 2.791704 2.085173 5.149860 12.499146 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480965 2.536714 0.000000 14 C 4.054127 3.612020 1.517844 0.000000 15 C 4.643479 4.112108 2.696264 1.578181 0.000000 16 C 5.018829 5.024375 3.890503 2.589612 1.476074 17 C 5.721336 5.707542 4.983706 3.826454 2.448059 18 C 6.284794 5.839920 5.305641 4.376427 2.812232 19 C 5.786374 4.939799 4.521237 3.907049 2.443111 20 C 4.862802 3.894078 3.188286 2.690082 1.466999 21 C 5.469253 4.784475 2.599308 1.466895 1.586820 22 C 6.605582 6.170837 3.887905 2.619225 2.680027 23 C 8.504974 8.403926 6.089573 4.792430 4.887689 24 C 8.791060 8.374743 6.050686 4.834431 4.713618 25 C 10.188416 9.645449 7.336016 6.189499 5.938970 26 C 11.279383 10.864659 8.501237 7.333357 7.179288 27 C 12.568898 12.057062 9.711752 8.584627 8.345144 28 C 12.871890 12.164303 9.905945 8.851984 8.464459 29 C 11.937161 11.096529 8.933346 7.938843 7.450175 30 C 10.574110 9.793424 7.604700 6.569409 6.121171 31 C 14.266586 13.500277 11.267524 10.246702 9.818257 32 H 1.080246 3.137529 4.463066 4.870421 5.410016 33 H 3.151429 1.079548 2.875795 4.061300 4.423069 34 H 5.108690 5.453676 4.159835 2.758242 2.217404 35 H 7.335360 6.886534 6.353188 5.387840 3.813735 36 H 5.941109 4.879612 2.757041 2.175030 2.211891 37 H 9.279947 9.328499 7.031326 5.733218 5.865857 38 H 11.216617 10.979240 8.586999 7.387883 7.377877 39 H 13.423193 12.993657 10.617176 9.476240 9.294413 40 H 12.358056 11.375283 9.327226 8.418839 7.829611 41 H 9.895035 8.986842 6.909423 5.948473 5.392804 42 H 4.146785 2.666865 1.086033 2.177914 2.916951 43 H 3.904132 3.176348 1.092793 2.119451 3.567897 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785146 2.390176 1.354040 0.000000 20 C 2.439425 2.727582 2.345792 1.339290 0.000000 21 C 2.639306 3.742486 4.076569 3.661213 2.644280 22 C 3.098846 4.148724 4.668477 4.602326 3.857262 23 C 4.749253 5.610020 6.343221 6.641978 6.123357 24 C 4.811229 5.548064 5.976677 6.152724 5.719930 25 C 6.043724 6.594884 6.831531 7.030088 6.759757 26 C 7.158886 7.709956 8.056023 8.351544 8.087603 27 C 8.345460 8.784603 8.996284 9.293206 9.131808 28 C 8.575303 8.896313 8.881142 9.097729 9.044088 29 C 7.679307 7.959621 7.795861 7.909057 7.886298 30 C 6.372851 6.758681 6.695236 6.785743 6.656761 31 C 9.930200 10.174470 10.073857 10.293977 10.315429 32 H 5.543411 6.167363 6.856785 6.517575 5.702902 33 H 5.509892 6.108315 5.995399 4.914130 3.917962 34 H 1.082046 2.112297 3.396597 3.867117 3.430182 35 H 3.310419 2.180537 1.088826 2.160923 3.326601 36 H 3.477919 4.396272 4.395678 3.717456 2.708362 37 H 5.579913 6.385972 7.206119 7.610347 7.134874 38 H 7.260414 7.901212 8.426824 8.776904 8.433053 39 H 9.229756 9.678530 9.961087 10.309081 10.139759 40 H 8.138226 8.314818 7.964486 8.001230 8.075065 41 H 5.782772 6.129117 5.911175 5.876025 5.767075 42 H 4.309678 5.251568 5.279810 4.283485 2.976601 43 H 4.675611 5.871671 6.293830 5.559909 4.224997 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612457 2.217092 1.367520 0.000000 25 C 4.864778 3.588822 2.539605 1.475931 0.000000 26 C 6.094300 4.721398 3.027945 2.508398 1.400688 27 C 7.279999 5.974037 4.409330 3.779561 2.421929 28 C 7.451497 6.309360 5.209198 4.270193 2.794391 29 C 6.492228 5.521679 4.950908 3.765440 2.422107 30 C 5.132544 4.136837 3.768949 2.486357 1.400123 31 C 8.829333 7.726976 6.619974 5.705063 4.229276 32 H 6.294342 7.318598 9.048179 9.453346 10.878634 33 H 5.001494 6.454851 8.791517 8.601628 9.777527 34 H 2.953021 3.062641 4.298832 4.663788 5.988701 35 H 4.927759 5.331540 6.761005 6.310094 6.976769 36 H 1.085129 2.130271 4.480420 3.913930 4.952806 37 H 4.931728 3.482767 1.080097 2.211500 2.943667 38 H 6.289376 4.841056 2.736536 2.738300 2.162890 39 H 8.220876 6.865394 5.070150 4.653107 3.404465 40 H 6.952903 6.157253 5.890352 4.632796 3.404772 41 H 4.483808 3.744077 4.036200 2.679313 2.147790 42 H 2.759081 4.154196 6.485933 6.218761 7.372123 43 H 3.083879 4.120953 6.096714 6.160459 7.451969 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788622 2.426199 1.399286 0.000000 30 C 2.413390 2.788301 2.407810 1.385971 0.000000 31 C 3.719573 2.453669 1.434885 2.453926 3.720035 32 H 11.912144 13.227264 13.597797 12.712624 11.340352 33 H 11.050136 12.174287 12.167125 11.030601 9.782724 34 H 6.959285 8.218848 8.622900 7.871812 6.546676 35 H 8.154140 8.974171 8.767733 7.692791 6.724667 36 H 6.256170 7.325984 7.327016 6.256535 4.968749 37 H 2.921737 4.252081 5.282740 5.304622 4.305298 38 H 1.084236 2.130908 3.384551 3.872701 3.402243 39 H 2.146557 1.083912 2.157726 3.408185 3.872199 40 H 3.872654 3.408348 2.157133 1.084037 2.147402 41 H 3.392902 3.871565 3.392107 2.144329 1.083297 42 H 8.614270 9.736321 9.782331 8.714281 7.446290 43 H 8.520824 9.748919 10.031736 9.148364 7.830492 31 32 33 34 35 31 C 0.000000 32 H 15.004940 0.000000 33 H 13.455351 4.167122 0.000000 34 H 10.009285 5.501880 6.079160 0.000000 35 H 9.870294 7.869009 6.989358 4.191385 0.000000 36 H 8.644735 6.864006 4.862363 3.962469 5.183475 37 H 6.622081 9.745020 9.769961 5.003757 7.564285 38 H 4.582545 11.781042 11.258031 6.901314 8.593690 39 H 2.675726 14.044670 13.147255 9.022680 9.925750 40 H 2.676287 13.174505 11.215652 8.454656 7.784274 41 H 4.595492 10.705683 8.909789 6.112166 5.971711 42 H 11.090676 5.195898 2.573459 4.785732 6.274802 43 H 11.396165 4.810516 3.531368 4.753218 7.328254 36 37 38 39 40 36 H 0.000000 37 H 5.552362 0.000000 38 H 6.593905 2.277341 0.000000 39 H 8.315410 4.704887 2.453479 0.000000 40 H 6.587226 6.322491 4.956704 4.303558 0.000000 41 H 4.190538 4.777855 4.296507 4.955465 2.475093 42 H 2.491891 7.491255 8.826972 10.691327 8.993090 43 H 3.229329 6.972457 8.523749 10.600390 9.605404 41 42 43 41 H 0.000000 42 H 6.652908 0.000000 43 H 7.231002 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258414 0.0643754 0.0619956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2786029200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2444497130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2143 1829. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3335 1226. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464442 A.U. after 11 cycles NFock= 11 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 0.000022490 -0.000000685 -0.000017496 2 9 -0.000003550 -0.000002768 -0.000001376 3 9 0.000000945 0.000001882 -0.000000797 4 8 0.000005387 -0.000000611 -0.000005583 5 1 -0.000000305 0.000002635 0.000001225 6 7 -0.000000489 0.000001931 -0.000001046 7 7 -0.000002989 0.000005031 -0.000001355 8 7 0.000001661 -0.000000262 -0.000001022 9 7 -0.000003856 -0.000007289 -0.000001478 10 7 -0.008297161 0.011922661 0.026485979 11 6 0.000000780 0.000002024 -0.000000400 12 6 0.000003725 -0.000001109 0.000000735 13 6 -0.000000026 -0.000000202 0.000003643 14 6 -0.000009893 -0.000000406 -0.000007226 15 6 -0.000002942 0.000015236 0.000006352 16 6 0.000003639 -0.000000945 -0.000002548 17 6 0.000002343 0.000001620 -0.000000012 18 6 -0.000002763 -0.000003041 -0.000000467 19 6 -0.000001883 0.000004311 -0.000000913 20 6 -0.000002461 -0.000007357 0.000000310 21 6 0.000010119 -0.000011154 0.000000510 22 6 -0.000002673 -0.000015189 -0.000022727 23 6 -0.000001884 0.000018665 0.000003879 24 6 -0.000004183 -0.000023213 -0.000007025 25 6 -0.000019190 0.000030176 0.000066353 26 6 0.000054513 -0.000000095 -0.000112981 27 6 0.000038549 0.000321755 0.000048325 28 6 0.000205850 -0.000292463 -0.000654118 29 6 -0.000129339 -0.000200351 0.000232788 30 6 0.000006640 -0.000087034 -0.000085152 31 6 0.008118307 -0.011671324 -0.025919211 32 1 0.000000984 0.000001395 -0.000000191 33 1 -0.000000635 0.000002279 0.000000064 34 1 0.000000164 -0.000000023 0.000004406 35 1 -0.000001884 -0.000001223 0.000000794 36 1 0.000006818 -0.000004548 -0.000000002 37 1 0.000001125 0.000002715 -0.000000234 38 1 0.000006744 -0.000010762 -0.000014424 39 1 -0.000003246 -0.000005047 0.000009332 40 1 -0.000001407 0.000008672 0.000004950 41 1 0.000002764 -0.000006751 -0.000011315 42 1 -0.000005166 0.000004879 -0.000002433 43 1 0.000004376 0.000005984 0.000001885 ------------------------------------------------------------------- Cartesian Forces: Max 0.026485979 RMS 0.003722181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208009 RMS 0.001967023 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 -- RFO/linear search Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329688 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R25 2.99866 0.00000 0.00000 0.00001 0.00001 2.99866 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78911 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86636 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09515 0.00000 0.00000 0.00000 0.00000 2.09516 A7 2.27727 -0.00000 0.00000 -0.00000 -0.00000 2.27727 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02322 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A30 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11161 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19303 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12869 0.00000 0.00000 0.00000 0.00000 2.12870 A47 1.92577 -0.00000 0.00000 -0.00000 -0.00000 1.92577 A48 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19520 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13235 -0.00000 0.00000 -0.00000 -0.00000 3.13234 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12361 -0.00000 0.00000 -0.00000 -0.00000 3.12361 D5 -0.84856 -0.00000 0.00000 -0.00000 -0.00000 -0.84856 D6 1.67866 -0.00000 0.00000 -0.00000 -0.00000 1.67865 D7 2.90056 0.00000 0.00000 0.00000 0.00000 2.90056 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84240 0.00000 0.00000 0.00001 0.00001 -0.84239 D21 -2.99684 0.00000 0.00000 0.00001 0.00001 -2.99684 D22 1.21343 0.00000 0.00000 0.00001 0.00001 1.21344 D23 2.27021 0.00000 0.00000 0.00000 0.00000 2.27021 D24 0.11576 0.00000 0.00000 0.00001 0.00001 0.11577 D25 -1.95715 0.00000 0.00000 0.00001 0.00001 -1.95714 D26 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13039 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D30 1.17846 -0.00000 0.00000 -0.00000 -0.00000 1.17846 D31 -1.30556 -0.00000 0.00000 -0.00000 -0.00000 -1.30556 D32 -2.61151 -0.00000 0.00000 -0.00000 -0.00000 -2.61151 D33 -2.99304 -0.00000 0.00000 -0.00000 -0.00000 -2.99304 D34 0.80613 -0.00000 0.00000 -0.00000 -0.00000 0.80613 D35 -0.49982 -0.00000 0.00000 -0.00000 -0.00000 -0.49982 D36 -0.89595 -0.00000 0.00000 -0.00000 -0.00000 -0.89595 D37 2.90323 -0.00000 0.00000 -0.00000 -0.00000 2.90322 D38 1.59727 -0.00000 0.00000 -0.00000 -0.00000 1.59727 D39 -0.03287 0.00000 0.00000 0.00001 0.00001 -0.03287 D40 -2.58407 0.00000 0.00000 0.00001 0.00001 -2.58406 D41 2.44142 0.00000 0.00000 0.00000 0.00000 2.44142 D42 -0.10978 0.00000 0.00000 0.00001 0.00001 -0.10977 D43 0.08212 -0.00000 0.00000 -0.00000 -0.00000 0.08211 D44 2.67901 -0.00000 0.00000 -0.00000 -0.00000 2.67900 D45 -2.39982 -0.00000 0.00000 -0.00000 -0.00000 -2.39982 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87284 0.00000 0.00000 0.00000 0.00000 -2.87283 D48 0.28479 0.00000 0.00000 0.00001 0.00001 0.28480 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90596 0.00000 0.00000 0.00000 0.00000 2.90597 D51 2.31284 0.00000 0.00000 0.00000 0.00000 2.31284 D52 -0.81272 0.00000 0.00000 0.00000 0.00000 -0.81272 D53 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D54 3.06251 -0.00000 0.00000 -0.00000 -0.00000 3.06251 D55 -2.55516 0.00000 0.00000 0.00000 0.00000 -2.55516 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16963 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28067 -0.00000 0.00000 -0.00000 -0.00000 2.28067 D62 -0.05608 0.00000 0.00000 0.00000 0.00000 -0.05608 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D66 2.91804 -0.00000 0.00000 -0.00000 -0.00000 2.91804 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49320 0.00000 0.00000 0.00000 0.00000 -2.49320 D71 -0.24880 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71497 -0.00000 0.00000 -0.00000 -0.00000 2.71497 D73 2.79696 -0.00000 0.00000 -0.00000 -0.00000 2.79696 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05413 0.00001 0.00000 0.00001 0.00001 -0.05411 D76 3.07084 0.00001 0.00000 0.00001 0.00001 3.07085 D77 1.28314 0.00001 0.00000 0.00002 0.00002 1.28316 D78 -1.87508 0.00001 0.00000 0.00002 0.00002 -1.87507 D79 -2.67183 0.00001 0.00000 0.00001 0.00001 -2.67182 D80 0.45313 0.00001 0.00000 0.00001 0.00001 0.45314 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D83 -3.12267 0.00000 0.00000 0.00000 0.00000 -3.12267 D84 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D85 -2.95858 0.00001 0.00000 0.00002 0.00002 -2.95856 D86 0.18362 0.00001 0.00000 0.00002 0.00002 0.18364 D87 0.19322 0.00001 0.00000 0.00002 0.00002 0.19323 D88 -2.94777 0.00001 0.00000 0.00002 0.00002 -2.94775 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02127 0.00000 0.00000 0.00000 0.00000 0.02127 D91 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D92 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12092 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13418 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725119 5.241966 7.313239 2 9 0 -1.079831 8.010029 3.878490 3 9 0 3.941958 9.709550 4.071879 4 8 0 3.115376 5.632518 4.850865 5 1 0 3.284232 5.417894 3.911737 6 7 0 5.204138 7.490515 0.928583 7 7 0 4.350547 6.050502 2.434995 8 7 0 4.957224 7.086101 3.063056 9 7 0 2.066817 7.504890 8.474197 10 7 0 -0.539308 9.416019 15.389504 11 6 0 4.522637 6.342016 1.158199 12 6 0 5.455113 7.931889 2.150531 13 6 0 4.961183 7.155127 4.514340 14 6 0 3.563127 6.916519 5.055040 15 6 0 2.449052 8.029815 4.954729 16 6 0 1.092766 7.556668 4.615014 17 6 0 0.153456 8.430754 4.204743 18 6 0 0.393883 9.849654 4.343895 19 6 0 1.683094 10.263278 4.327237 20 6 0 2.691378 9.393710 4.471877 21 6 0 3.118337 7.538336 6.306956 22 6 0 2.337185 6.872127 7.369239 23 6 0 1.065393 5.466141 8.879379 24 6 0 1.345352 6.720591 9.346365 25 6 0 0.942822 7.281945 10.650731 26 6 0 0.402751 6.471836 11.657584 27 6 0 0.018890 7.014094 12.873435 28 6 0 0.177449 8.386070 13.101090 29 6 0 0.722372 9.205258 12.106390 30 6 0 1.100607 8.651776 10.893214 31 6 0 -0.216693 8.952529 14.359778 32 1 0 4.143651 5.702896 0.374089 33 1 0 5.979843 8.837216 2.415985 34 1 0 0.857251 6.505131 4.713126 35 1 0 -0.447318 10.487028 4.611619 36 1 0 3.763013 8.311764 6.711567 37 1 0 0.507458 4.674010 9.356708 38 1 0 0.287771 5.404921 11.502469 39 1 0 -0.397076 6.379522 13.647499 40 1 0 0.845831 10.267367 12.284824 41 1 0 1.522870 9.280150 10.118370 42 1 0 5.360927 8.120964 4.809012 43 1 0 5.604350 6.364910 4.909421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227563 0.000000 3 F 5.948117 5.305104 0.000000 4 O 2.854581 4.919128 4.232286 0.000000 5 H 3.745931 5.075954 4.344716 0.978027 0.000000 6 N 7.610741 6.961330 4.049385 4.816572 4.108650 7 N 5.598559 5.950834 4.029263 2.745320 1.928209 8 N 5.649017 6.161542 2.988473 2.949842 2.510394 9 N 2.566205 5.592591 5.268499 4.211151 5.162721 10 N 9.368906 11.609152 12.176064 11.778561 12.741412 11 C 6.849871 6.447472 4.490769 4.014916 3.157471 12 C 6.913906 6.759988 3.023457 4.248915 3.759621 13 C 4.686804 6.134248 2.785618 2.416317 2.488629 14 C 3.358849 4.912951 2.985154 1.375073 1.905466 15 C 3.722734 3.689403 2.414478 2.490342 2.933852 16 C 3.610836 2.338414 3.612172 2.801593 3.141890 17 C 4.722419 1.343297 4.000715 4.125598 4.354874 18 C 5.640921 2.402635 3.561244 5.044578 5.308613 19 C 5.842222 3.593363 2.339720 4.875403 5.119964 20 C 5.122887 4.060628 1.350445 3.803941 4.058614 21 C 2.868271 4.872838 3.223056 2.398406 3.203259 22 C 1.742179 5.015590 4.636685 2.912803 3.868593 23 C 1.714143 6.006849 7.028030 4.523167 5.440867 24 C 2.542471 6.118972 6.595183 4.952414 5.915357 25 C 3.989030 7.105243 7.626885 6.409294 7.373664 26 C 4.704739 8.067117 8.975060 7.375244 8.331378 27 C 6.080085 9.116364 10.006165 8.709685 9.670695 28 C 6.766084 9.315498 9.871665 9.180396 10.144278 29 C 6.299801 8.507341 8.670261 8.434073 9.384007 30 C 4.983276 7.373771 7.464769 7.048773 7.997952 31 C 8.197110 10.558916 11.122424 10.608703 11.572021 32 H 7.362986 6.699884 5.455969 4.593889 3.651682 33 H 7.416980 7.256869 2.766935 4.940030 4.603842 34 H 3.018173 2.591065 4.493875 2.424779 2.777506 35 H 6.287202 2.659525 4.490160 6.026300 6.333279 36 H 3.733454 5.618763 2.992286 3.325658 4.054967 37 H 2.445616 6.607524 8.067334 5.293638 6.157235 38 H 4.431949 8.172024 9.332555 7.231251 8.160769 39 H 6.776473 9.927650 11.027638 9.501374 10.452837 40 H 7.123515 8.914606 8.794864 9.049664 9.978566 41 H 4.921037 6.879198 6.526594 6.602114 7.519423 42 H 5.270568 6.508574 2.253984 3.352106 3.524820 43 H 4.699764 6.960424 3.827746 2.595153 2.697251 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171859 6.618355 6.149007 0.000000 10 N 15.678423 14.249795 13.696046 7.633202 0.000000 11 C 1.355071 1.320910 2.090696 7.804304 15.414371 12 C 1.323236 2.200137 1.340132 7.186907 14.608427 13 C 3.609593 2.432436 1.452929 4.917332 12.395008 14 C 4.477727 2.869608 2.437266 3.778327 11.396430 15 C 4.908278 3.725912 3.280236 3.578869 10.942412 16 C 5.522457 4.199304 4.190947 3.980546 11.054885 17 C 6.093165 5.139374 5.117394 4.769320 11.249424 18 C 6.353616 5.807980 5.486515 5.035477 11.093438 19 C 5.624662 5.333232 4.734188 4.995320 11.315063 20 C 4.742473 4.251913 3.527590 4.469483 11.385622 21 C 5.768860 4.327132 3.756182 2.409097 9.969791 22 C 7.076996 5.392166 5.045156 1.301699 8.892145 23 C 9.189258 7.256983 7.183330 2.307276 7.781923 24 C 9.292043 7.566191 7.256665 1.377067 6.880174 25 C 10.617084 8.979274 8.586419 2.459750 5.404345 26 C 11.798410 10.040854 9.746099 3.737682 4.845917 27 C 13.030474 11.342521 10.983435 4.877313 3.522986 28 C 13.199982 11.689106 11.193672 5.074872 2.609861 29 C 12.164290 10.800556 10.208168 4.229848 3.523505 30 C 10.838882 9.427099 8.867706 2.846147 4.846649 31 C 14.557468 13.095109 12.564589 6.476893 1.174410 32 H 2.151204 2.100231 3.131405 8.554073 16.161066 33 H 2.151206 3.228117 2.128580 7.334085 14.530882 34 H 5.847151 4.195197 4.457581 4.075319 11.153865 35 H 7.381247 6.887667 6.570649 5.489402 10.831358 36 H 6.016161 4.873147 4.029891 2.575848 9.748637 37 H 10.051109 8.035806 8.076426 3.350270 7.744481 38 H 11.845988 9.957008 9.790498 4.092103 5.646415 39 H 13.941977 12.180657 11.882685 5.839544 3.503588 40 H 12.476777 11.273159 10.586076 4.862403 3.504631 41 H 10.060155 8.801172 8.147766 2.480067 5.661792 42 H 3.934435 3.308116 2.069367 4.966315 12.183462 43 H 4.156227 2.791712 2.085174 5.149885 12.525411 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480970 2.536714 0.000000 14 C 4.054144 3.612030 1.517844 0.000000 15 C 4.643497 4.112118 2.696260 1.578180 0.000000 16 C 5.018861 5.024394 3.890503 2.589613 1.476071 17 C 5.721363 5.707557 4.983704 3.826456 2.448059 18 C 6.284806 5.839924 5.305634 4.376427 2.812233 19 C 5.786373 4.939793 4.521225 3.907047 2.443113 20 C 4.862799 3.894072 3.188271 2.690075 1.466997 21 C 5.469272 4.784483 2.599308 1.466897 1.586824 22 C 6.605622 6.170858 3.887918 2.619241 2.680039 23 C 8.505076 8.403985 6.089616 4.792477 4.887720 24 C 8.791162 8.374808 6.050745 4.834499 4.713670 25 C 10.188558 9.645548 7.336117 6.189612 5.939063 26 C 11.279513 10.864722 8.501301 7.333437 7.179339 27 C 12.569096 12.057178 9.711880 8.584779 8.345254 28 C 12.872120 12.164488 9.906140 8.852193 8.464649 29 C 11.937465 11.096821 8.933632 7.939128 7.450460 30 C 10.574299 9.793594 7.604870 6.569581 6.121335 31 C 14.267365 13.500993 11.268261 10.247464 9.818988 32 H 1.080246 3.137528 4.463071 4.870440 5.410035 33 H 3.151428 1.079548 2.875793 4.061306 4.423076 34 H 5.108734 5.453702 4.159839 2.758244 2.217400 35 H 7.335373 6.886536 6.353181 5.387841 3.813736 36 H 5.941114 4.879606 2.757032 2.175027 2.211891 37 H 9.280057 9.328561 7.031368 5.733263 5.865887 38 H 11.216781 10.979332 8.587080 7.387978 7.377947 39 H 13.423398 12.993777 10.617302 9.476388 9.294523 40 H 12.358361 11.375581 9.327518 8.419125 7.829895 41 H 9.895247 8.987036 6.909622 5.948674 5.392990 42 H 4.146785 2.666860 1.086033 2.177913 2.916942 43 H 3.904138 3.176346 1.092793 2.119450 3.567893 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412411 1.445837 0.000000 19 C 2.785147 2.390176 1.354041 0.000000 20 C 2.439421 2.727580 2.345794 1.339293 0.000000 21 C 2.639307 3.742490 4.076573 3.661218 2.644281 22 C 3.098859 4.148737 4.668489 4.602338 3.857271 23 C 4.749301 5.610061 6.343243 6.641993 6.123373 24 C 4.811289 5.548112 5.976708 6.152751 5.719963 25 C 6.043826 6.594970 6.831592 7.030144 6.759825 26 C 7.158964 7.710016 8.056040 8.351544 8.087616 27 C 8.345604 8.784717 8.996337 9.293237 9.131864 28 C 8.575500 8.896492 8.881294 9.097877 9.044251 29 C 7.679568 7.959872 7.796120 7.909337 7.886589 30 C 6.372999 6.758816 6.695368 6.785888 6.656920 31 C 9.930938 10.175166 10.074500 10.294616 10.316108 32 H 5.543448 6.167395 6.856800 6.517577 5.702900 33 H 5.509905 6.108326 5.995399 4.914122 3.917956 34 H 1.082046 2.112298 3.396598 3.867118 3.430177 35 H 3.310420 2.180537 1.088826 2.160924 3.326603 36 H 3.477919 4.396273 4.395681 3.717458 2.708360 37 H 5.579961 6.386015 7.206142 7.610362 7.134890 38 H 7.260514 7.901298 8.426868 8.776931 8.433089 39 H 9.229902 9.678651 9.961149 10.309120 10.139818 40 H 8.138480 8.315062 7.964741 8.001513 8.075361 41 H 5.782933 6.129254 5.911304 5.876175 5.767251 42 H 4.309670 5.251558 5.279794 4.283465 2.976580 43 H 4.675612 5.871671 6.293824 5.559897 4.224982 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889208 2.423794 0.000000 24 C 3.612505 2.217143 1.367516 0.000000 25 C 4.864873 3.588926 2.539657 1.475981 0.000000 26 C 6.094346 4.721458 3.028026 2.508408 1.400609 27 C 7.280113 5.974179 4.409513 3.779665 2.421943 28 C 7.451693 6.309564 5.209345 4.270337 2.794485 29 C 6.492513 5.521931 4.950986 3.765556 2.422122 30 C 5.132714 4.136989 3.768958 2.486386 1.400046 31 C 8.830080 7.727742 6.620681 5.705772 4.229935 32 H 6.294364 7.318643 9.048297 9.453460 10.878790 33 H 5.001495 6.454863 8.791554 8.601672 9.777601 34 H 2.953019 3.062651 4.298894 4.663858 5.988816 35 H 4.927763 5.331550 6.761019 6.310113 6.976813 36 H 1.085130 2.130275 4.480417 3.913959 4.952880 37 H 4.931739 3.482765 1.080095 2.211486 2.943699 38 H 6.289429 4.841114 2.736612 2.738293 2.162815 39 H 8.220983 6.865522 5.070310 4.653186 3.404455 40 H 6.953187 6.157497 5.890419 4.632891 3.404763 41 H 4.484006 3.744250 4.036218 2.679337 2.147717 42 H 2.759075 4.154199 6.485953 6.218798 7.372197 43 H 3.083876 4.120964 6.096760 6.160523 7.452076 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788401 2.425787 1.399084 0.000000 30 C 2.413172 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454026 1.435451 2.454276 3.720591 32 H 11.912299 13.227492 13.598041 12.712930 11.340547 33 H 11.050164 12.174358 12.167283 11.030884 9.782880 34 H 6.959395 8.219035 8.623109 7.872055 6.546816 35 H 8.154140 8.974197 8.767866 7.693030 6.724780 36 H 6.256179 7.326051 7.327195 6.256832 4.968922 37 H 2.921844 4.252300 5.282868 5.304635 4.305264 38 H 1.084246 2.131028 3.384525 3.872487 3.402052 39 H 2.146627 1.083921 2.157517 3.407780 3.871986 40 H 3.872441 3.407943 2.156920 1.084046 2.147469 41 H 3.392709 3.871349 3.392072 2.144442 1.083302 42 H 8.614294 9.736397 9.782498 8.714563 7.446449 43 H 8.520902 9.749067 10.031938 9.148642 7.830660 31 32 33 34 35 31 C 0.000000 32 H 15.005739 0.000000 33 H 13.456022 4.167121 0.000000 34 H 10.010045 5.501931 6.079180 0.000000 35 H 9.870890 7.869026 6.989356 4.191385 0.000000 36 H 8.645448 6.864014 4.862351 3.962466 5.183477 37 H 6.622751 9.745150 9.770001 5.003820 7.564301 38 H 4.583036 11.781233 11.258087 6.901446 8.593718 39 H 2.675864 14.044908 13.147329 9.022868 9.925788 40 H 2.676413 13.174810 11.215944 8.454890 7.784508 41 H 4.595971 10.705898 8.909968 6.112320 5.971809 42 H 11.091369 5.195897 2.573451 4.785729 6.274785 43 H 11.396910 4.810524 3.531361 4.753224 7.328248 36 37 38 39 40 36 H 0.000000 37 H 5.552357 0.000000 38 H 6.593920 2.277451 0.000000 39 H 8.315471 4.705086 2.453572 0.000000 40 H 6.587528 6.322500 4.956500 4.303143 0.000000 41 H 4.190743 4.777836 4.296347 4.955259 2.475177 42 H 2.491876 7.491274 8.827013 10.691401 8.993381 43 H 3.229317 6.972504 8.523841 10.600534 9.605688 41 42 43 41 H 0.000000 42 H 6.653095 0.000000 43 H 7.231200 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257597 0.0643185 0.0619430 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4072848095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3731418377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2779 152. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1928. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452171 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004740 -0.000006402 0.000027166 2 9 0.000003541 -0.000000498 0.000000779 3 9 -0.000003933 -0.000000050 0.000000049 4 8 0.000000929 0.000000721 0.000003225 5 1 -0.000000086 0.000000042 -0.000002465 6 7 0.000000089 0.000002315 0.000001022 7 7 -0.000004753 0.000003609 0.000000708 8 7 -0.000000551 -0.000000131 0.000001074 9 7 -0.000004346 0.000011625 -0.000002595 10 7 0.009148187 -0.013150783 -0.029209371 11 6 0.000000221 0.000001255 0.000000170 12 6 0.000004475 0.000000482 -0.000000451 13 6 0.000003754 -0.000000703 0.000003163 14 6 -0.000011358 -0.000000615 -0.000015581 15 6 0.000001150 0.000005600 0.000016896 16 6 -0.000002478 -0.000002656 -0.000001810 17 6 -0.000002202 -0.000004344 -0.000002802 18 6 -0.000000796 0.000002735 -0.000000056 19 6 -0.000001670 -0.000006985 -0.000001412 20 6 0.000001010 0.000009343 -0.000001329 21 6 0.000008531 -0.000003796 0.000001866 22 6 -0.000007091 0.000023966 0.000022116 23 6 -0.000005844 -0.000018205 -0.000009573 24 6 0.000010178 0.000022305 0.000009843 25 6 0.000018053 -0.000033891 -0.000074687 26 6 -0.000045218 -0.000005199 0.000129922 27 6 -0.000043377 -0.000357554 -0.000053940 28 6 -0.000227377 0.000319364 0.000721557 29 6 0.000141535 0.000218719 -0.000256318 30 6 -0.000023116 0.000097051 0.000088364 31 6 -0.008954088 0.012866016 0.028584869 32 1 0.000000973 0.000001397 -0.000000029 33 1 -0.000000579 0.000002282 -0.000000117 34 1 -0.000001014 -0.000000235 0.000002037 35 1 -0.000001092 -0.000001964 0.000001631 36 1 0.000005711 -0.000006226 0.000002765 37 1 -0.000000234 -0.000003977 -0.000000862 38 1 -0.000002226 0.000008776 0.000016397 39 1 0.000005802 0.000001811 -0.000010075 40 1 -0.000001836 -0.000011595 -0.000005242 41 1 -0.000003699 0.000006091 0.000013091 42 1 -0.000004691 0.000004120 -0.000002188 43 1 0.000004258 0.000006180 0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.029209371 RMS 0.004104842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313551 RMS 0.002169243 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 -- RFO/linear search Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329773 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99866 -0.00001 0.00000 -0.00001 -0.00001 2.99865 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A7 2.27727 0.00000 0.00000 0.00000 0.00000 2.27727 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00844 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A26 2.02322 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A30 2.09297 0.00000 0.00000 0.00000 0.00000 2.09298 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19303 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12870 -0.00001 0.00000 -0.00001 -0.00001 2.12869 A47 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A48 1.94705 0.00000 0.00000 0.00000 0.00000 1.94706 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19520 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.13234 -0.00000 0.00000 -0.00000 -0.00000 3.13234 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12361 -0.00000 0.00000 -0.00000 -0.00000 3.12361 D5 -0.84856 -0.00000 0.00000 -0.00000 -0.00000 -0.84856 D6 1.67865 0.00000 0.00000 0.00000 0.00000 1.67866 D7 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90056 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11745 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84239 0.00000 0.00000 0.00001 0.00001 -0.84238 D21 -2.99684 0.00000 0.00000 0.00001 0.00001 -2.99683 D22 1.21344 0.00000 0.00000 0.00001 0.00001 1.21344 D23 2.27021 0.00000 0.00000 0.00001 0.00001 2.27022 D24 0.11577 0.00000 0.00000 0.00001 0.00001 0.11577 D25 -1.95714 0.00000 0.00000 0.00000 0.00000 -1.95714 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13039 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13504 D30 1.17846 -0.00000 0.00000 -0.00000 -0.00000 1.17846 D31 -1.30556 -0.00000 0.00000 -0.00000 -0.00000 -1.30556 D32 -2.61151 -0.00000 0.00000 -0.00000 -0.00000 -2.61151 D33 -2.99304 -0.00000 0.00000 -0.00000 -0.00000 -2.99304 D34 0.80613 -0.00000 0.00000 -0.00000 -0.00000 0.80612 D35 -0.49982 -0.00000 0.00000 -0.00000 -0.00000 -0.49983 D36 -0.89595 -0.00000 0.00000 -0.00000 -0.00000 -0.89595 D37 2.90322 -0.00000 0.00000 -0.00000 -0.00000 2.90322 D38 1.59727 -0.00000 0.00000 -0.00000 -0.00000 1.59727 D39 -0.03287 -0.00000 0.00000 -0.00000 -0.00000 -0.03287 D40 -2.58406 -0.00000 0.00000 -0.00000 -0.00000 -2.58406 D41 2.44142 0.00000 0.00000 0.00000 0.00000 2.44142 D42 -0.10977 0.00000 0.00000 0.00000 0.00000 -0.10977 D43 0.08211 -0.00000 0.00000 -0.00000 -0.00000 0.08211 D44 2.67900 -0.00000 0.00000 -0.00000 -0.00000 2.67900 D45 -2.39982 -0.00000 0.00000 -0.00000 -0.00000 -2.39982 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87283 -0.00000 0.00000 -0.00000 -0.00000 -2.87283 D48 0.28480 0.00000 0.00000 0.00000 0.00000 0.28480 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90597 0.00000 0.00000 0.00000 0.00000 2.90597 D51 2.31284 0.00000 0.00000 0.00000 0.00000 2.31284 D52 -0.81272 0.00000 0.00000 0.00000 0.00000 -0.81271 D53 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D54 3.06251 -0.00000 0.00000 -0.00000 -0.00000 3.06251 D55 -2.55516 0.00000 0.00000 0.00000 0.00000 -2.55515 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16963 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28067 0.00000 0.00000 0.00001 0.00001 2.28068 D62 -0.05608 0.00000 0.00000 0.00000 0.00000 -0.05608 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D66 2.91804 -0.00000 0.00000 -0.00000 -0.00000 2.91804 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49320 0.00000 0.00000 0.00000 0.00000 -2.49319 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71497 -0.00000 0.00000 -0.00000 -0.00000 2.71496 D73 2.79696 -0.00000 0.00000 -0.00000 -0.00000 2.79695 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05411 0.00001 0.00000 0.00002 0.00002 -0.05410 D76 3.07085 0.00001 0.00000 0.00002 0.00002 3.07086 D77 1.28316 0.00001 0.00000 0.00001 0.00001 1.28317 D78 -1.87507 0.00001 0.00000 0.00001 0.00001 -1.87506 D79 -2.67182 0.00001 0.00000 0.00001 0.00001 -2.67181 D80 0.45314 0.00001 0.00000 0.00001 0.00001 0.45315 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D83 -3.12267 0.00000 0.00000 0.00000 0.00000 -3.12266 D84 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00913 D85 -2.95856 0.00001 0.00000 0.00001 0.00001 -2.95855 D86 0.18364 0.00001 0.00000 0.00001 0.00001 0.18365 D87 0.19323 0.00001 0.00000 0.00001 0.00001 0.19325 D88 -2.94775 0.00001 0.00000 0.00001 0.00001 -2.94774 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13222 D90 0.02127 0.00000 0.00000 0.00000 0.00000 0.02128 D91 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D92 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12092 D93 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00682 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044210 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724968 5.242280 7.313983 2 9 0 -1.080019 8.010149 3.879139 3 9 0 3.941778 9.709652 4.072336 4 8 0 3.115166 5.632674 4.851625 5 1 0 3.284004 5.417976 3.912509 6 7 0 5.203886 7.490336 0.929184 7 7 0 4.350293 6.050459 2.435725 8 7 0 4.957005 7.086094 3.063692 9 7 0 2.066657 7.505285 8.474799 10 7 0 -0.532053 9.406097 15.366109 11 6 0 4.522363 6.341869 1.158903 12 6 0 5.454895 7.931801 2.151091 13 6 0 4.960993 7.155230 4.514968 14 6 0 3.562940 6.916683 5.055701 15 6 0 2.448877 8.029986 4.955328 16 6 0 1.092581 7.556823 4.615664 17 6 0 0.153273 8.430886 4.205344 18 6 0 0.393712 9.849795 4.344393 19 6 0 1.682924 10.263408 4.327689 20 6 0 2.691205 9.393849 4.472375 21 6 0 3.118173 7.538595 6.307576 22 6 0 2.337024 6.872462 7.369900 23 6 0 1.065240 5.466523 8.880085 24 6 0 1.345201 6.721012 9.346979 25 6 0 0.942673 7.282421 10.651266 26 6 0 0.402588 6.472266 11.658184 27 6 0 0.018720 7.014478 12.873934 28 6 0 0.177308 8.386673 13.101463 29 6 0 0.722294 9.205968 12.106602 30 6 0 1.100480 8.652356 10.893587 31 6 0 -0.216691 8.952990 14.359614 32 1 0 4.143348 5.702697 0.374851 33 1 0 5.979650 8.837137 2.416464 34 1 0 0.857058 6.505295 4.713853 35 1 0 -0.447481 10.487194 4.612086 36 1 0 3.762860 8.312042 6.712130 37 1 0 0.507306 4.674416 9.357460 38 1 0 0.287641 5.405352 11.503107 39 1 0 -0.397234 6.379946 13.648026 40 1 0 0.845745 10.268084 12.284941 41 1 0 1.522739 9.280639 10.118674 42 1 0 5.360757 8.121082 4.809563 43 1 0 5.604154 6.365033 4.910100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227543 0.000000 3 F 5.948104 5.305100 0.000000 4 O 2.854517 4.919115 4.232296 0.000000 5 H 3.745863 5.075940 4.344732 0.978028 0.000000 6 N 7.610669 6.961314 4.049405 4.816555 4.108631 7 N 5.598472 5.950807 4.029277 2.745297 1.928185 8 N 5.648955 6.161533 2.988496 2.949832 2.510387 9 N 2.566211 5.592544 5.268491 4.211109 5.162682 10 N 9.341747 11.584448 12.151404 11.751396 12.714258 11 C 6.849783 6.447443 4.490783 4.014892 3.157445 12 C 6.913851 6.759984 3.023484 4.248906 3.759611 13 C 4.686760 6.134247 2.785641 2.416318 2.488634 14 C 3.358810 4.912945 2.985164 1.375074 1.905469 15 C 3.722715 3.689401 2.414479 2.490341 2.933854 16 C 3.610811 2.338410 3.612174 2.801585 3.141883 17 C 4.722402 1.343294 4.000713 4.125589 4.354866 18 C 5.640913 2.402633 3.561240 5.044572 5.308609 19 C 5.842213 3.593359 2.339716 4.875400 5.119965 20 C 5.122877 4.060626 1.350443 3.803946 4.058623 21 C 2.868264 4.872832 3.223059 2.398403 3.203259 22 C 1.742192 5.015569 4.636681 2.912780 3.868572 23 C 1.714118 6.006799 7.028020 4.523085 5.440779 24 C 2.542429 6.118893 6.595154 4.952319 5.915262 25 C 3.988936 7.105109 7.626821 6.409152 7.373522 26 C 4.704639 8.067016 8.975056 7.375109 8.331240 27 C 6.079886 9.116191 10.006122 8.709466 9.670472 28 C 6.765898 9.315251 9.871506 9.180160 10.144042 29 C 6.299632 8.507025 8.669960 8.433798 9.383730 30 C 4.983188 7.373567 7.464605 7.048599 7.997777 31 C 8.196360 10.558155 11.121758 10.607904 11.571222 32 H 7.362887 6.699845 5.455980 4.593861 3.651652 33 H 7.416941 7.256876 2.766969 4.940026 4.603837 34 H 3.018137 2.591061 4.493879 2.424768 2.777496 35 H 6.287202 2.659524 4.490155 6.026292 6.333273 36 H 3.733453 5.618759 2.992297 3.325658 4.054972 37 H 2.445601 6.607474 8.067325 5.293556 6.157144 38 H 4.431846 8.171925 9.332528 7.231099 8.160608 39 H 6.776291 9.927483 11.027593 9.501160 10.452616 40 H 7.123353 8.914278 8.794553 9.049392 9.978290 41 H 4.920927 6.878974 6.526408 6.601914 7.519221 42 H 5.270539 6.508578 2.254009 3.352107 3.524824 43 H 4.699714 6.960420 3.827769 2.595155 2.697257 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171825 6.618302 6.148977 0.000000 10 N 15.652346 14.222954 13.669735 7.606348 0.000000 11 C 1.355072 1.320910 2.090695 7.804253 15.387700 12 C 1.323236 2.200138 1.340132 7.186888 14.582654 13 C 3.609590 2.432431 1.452927 4.917314 12.368800 14 C 4.477714 2.869589 2.437257 3.778300 11.369726 15 C 4.908271 3.725896 3.280233 3.578838 10.916226 16 C 5.522443 4.199280 4.190940 3.980503 11.028659 17 C 6.093156 5.139354 5.117390 4.769280 11.224232 18 C 6.353619 5.807968 5.486519 5.035447 11.069423 19 C 5.624672 5.333228 4.734197 4.995300 11.291051 20 C 4.742481 4.251913 3.527601 4.469466 11.360589 21 C 5.768849 4.327111 3.756174 2.409078 9.943276 22 C 7.076968 5.392125 5.045133 1.301679 8.865116 23 C 9.189180 7.256881 7.183264 2.307302 7.755004 24 C 9.291963 7.566086 7.256591 1.377056 6.853005 25 C 10.616969 8.979126 8.586308 2.459678 5.377226 26 C 11.798320 10.040719 9.746014 3.737672 4.819712 27 C 13.030327 11.342312 10.983289 4.877225 3.497732 28 C 13.199782 11.688868 11.193473 5.074692 2.582836 29 C 12.163993 10.800253 10.207883 4.229613 3.498260 30 C 10.838706 9.426907 8.867538 2.846015 4.820450 31 C 14.556732 13.094317 12.563848 6.476154 1.147951 32 H 2.151204 2.100230 3.131404 8.554012 16.134198 33 H 2.151205 3.228118 2.128581 7.334083 14.505837 34 H 5.847130 4.195167 4.457570 4.075270 11.127212 35 H 7.381250 6.887655 6.570652 5.489374 10.808559 36 H 6.016163 4.873138 4.029892 2.575842 9.722890 37 H 10.051024 8.035698 8.076356 3.350296 7.718351 38 H 11.845863 9.956843 9.790382 4.092098 5.621445 39 H 13.941823 12.180445 11.882535 5.839471 3.482467 40 H 12.476477 11.272855 10.585791 4.862187 3.483525 41 H 10.059957 8.800955 8.147575 2.479929 5.636798 42 H 3.934436 3.308114 2.069367 4.966312 12.158007 43 H 4.156225 2.791711 2.085174 5.149868 12.499169 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480966 2.536714 0.000000 14 C 4.054126 3.612024 1.517844 0.000000 15 C 4.643482 4.112119 2.696264 1.578181 0.000000 16 C 5.018836 5.024391 3.890505 2.589611 1.476074 17 C 5.721341 5.707559 4.983707 3.826454 2.448060 18 C 6.284796 5.839935 5.305642 4.376427 2.812232 19 C 5.786371 4.939811 4.521236 3.907049 2.443111 20 C 4.862799 3.894088 3.188286 2.690082 1.467000 21 C 5.469253 4.784479 2.599306 1.466895 1.586820 22 C 6.605582 6.170841 3.887905 2.619225 2.680024 23 C 8.504974 8.403929 6.089570 4.792429 4.887690 24 C 8.791058 8.374748 6.050688 4.834431 4.713610 25 C 10.188413 9.645455 7.336022 6.189500 5.938957 26 C 11.279382 10.864661 8.501237 7.333356 7.179280 27 C 12.568896 12.057066 9.711755 8.584627 8.345133 28 C 12.871886 12.164311 9.905957 8.851986 8.464441 29 C 11.937156 11.096540 8.933364 7.938847 7.450150 30 C 10.574106 9.793435 7.604717 6.569413 6.121147 31 C 14.266582 13.500287 11.267537 10.246704 9.818237 32 H 1.080246 3.137529 4.463066 4.870420 5.410016 33 H 3.151429 1.079548 2.875794 4.061306 4.423085 34 H 5.108702 5.453693 4.159838 2.758241 2.217404 35 H 7.335362 6.886549 6.353188 5.387840 3.813735 36 H 5.941107 4.879615 2.757038 2.175030 2.211891 37 H 9.279947 9.328501 7.031322 5.733217 5.865860 38 H 11.216617 10.979238 8.586989 7.387879 7.377876 39 H 13.423191 12.993659 10.617175 9.476239 9.294405 40 H 12.358050 11.375298 9.327251 8.418845 7.829581 41 H 9.895029 8.986856 6.909448 5.948479 5.392773 42 H 4.146784 2.666863 1.086033 2.177914 2.916949 43 H 3.904137 3.176345 1.092793 2.119451 3.567896 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785146 2.390175 1.354039 0.000000 20 C 2.439425 2.727582 2.345792 1.339290 0.000000 21 C 2.639304 3.742486 4.076570 3.661216 2.644282 22 C 3.098839 4.148719 4.668476 4.602327 3.857264 23 C 4.749252 5.610021 6.343227 6.641984 6.123361 24 C 4.811211 5.548043 5.976662 6.152715 5.719926 25 C 6.043696 6.594849 6.831501 7.030070 6.759747 26 C 7.158872 7.709940 8.056011 8.351537 8.087599 27 C 8.345438 8.784576 8.996261 9.293193 9.131800 28 C 8.575264 8.896261 8.881094 9.097699 9.044071 29 C 7.679254 7.959549 7.795792 7.909013 7.886275 30 C 6.372800 6.758613 6.695172 6.785702 6.656739 31 C 9.930158 10.174412 10.073803 10.293943 10.315411 32 H 5.543415 6.167365 6.856782 6.517568 5.702896 33 H 5.509912 6.108339 5.995423 4.914152 3.917981 34 H 1.082046 2.112297 3.396597 3.867117 3.430182 35 H 3.310419 2.180538 1.088826 2.160923 3.326601 36 H 3.477919 4.396274 4.395682 3.717462 2.708367 37 H 5.579915 6.385978 7.206129 7.610355 7.134880 38 H 7.260416 7.901219 8.426833 8.776910 8.433055 39 H 9.229743 9.678515 9.961076 10.309074 10.139754 40 H 8.138162 8.314728 7.964396 8.001172 8.075035 41 H 5.782706 6.129028 5.911088 5.875968 5.767045 42 H 4.309676 5.251566 5.279807 4.283482 2.976598 43 H 4.675612 5.871672 6.293830 5.559907 4.224996 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612458 2.217092 1.367520 0.000000 25 C 4.864779 3.588822 2.539604 1.475931 0.000000 26 C 6.094298 4.721396 3.027946 2.508398 1.400688 27 C 7.279998 5.974035 4.409331 3.779561 2.421928 28 C 7.451498 6.309360 5.209196 4.270192 2.794391 29 C 6.492232 5.521680 4.950906 3.765440 2.422107 30 C 5.132548 4.136839 3.768947 2.486357 1.400123 31 C 8.829335 7.726976 6.619972 5.705062 4.229275 32 H 6.294340 7.318597 9.048178 9.453342 10.878628 33 H 5.001501 6.454858 8.791522 8.601636 9.777537 34 H 2.953016 3.062629 4.298823 4.663762 5.988666 35 H 4.927759 5.331538 6.761011 6.310076 6.976732 36 H 1.085129 2.130272 4.480420 3.913935 4.952814 37 H 4.931728 3.482767 1.080097 2.211500 2.943666 38 H 6.289371 4.841052 2.736539 2.738299 2.162889 39 H 8.220874 6.865392 5.070151 4.653107 3.404465 40 H 6.952909 6.157256 5.890349 4.632796 3.404772 41 H 4.483815 3.744080 4.036196 2.679313 2.147790 42 H 2.759078 4.154195 6.485931 6.218765 7.372131 43 H 3.083875 4.120950 6.096707 6.160463 7.451979 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788622 2.426199 1.399286 0.000000 30 C 2.413390 2.788301 2.407810 1.385971 0.000000 31 C 3.719573 2.453669 1.434885 2.453926 3.720035 32 H 11.912142 13.227259 13.597788 12.712611 11.340341 33 H 11.050141 12.174295 12.167139 11.030621 9.782743 34 H 6.959265 8.218820 8.622856 7.871755 6.546621 35 H 8.154126 8.974143 8.767672 7.692704 6.724588 36 H 6.256169 7.325987 7.327027 6.256554 4.968769 37 H 2.921740 4.252082 5.282737 5.304617 4.305293 38 H 1.084236 2.130909 3.384552 3.872701 3.402243 39 H 2.146557 1.083912 2.157726 3.408185 3.872199 40 H 3.872654 3.408348 2.157133 1.084037 2.147402 41 H 3.392902 3.871565 3.392107 2.144329 1.083297 42 H 8.614270 9.736325 9.782345 8.714304 7.446312 43 H 8.520823 9.748923 10.031755 9.148394 7.830520 31 32 33 34 35 31 C 0.000000 32 H 15.004930 0.000000 33 H 13.455367 4.167122 0.000000 34 H 10.009238 5.501891 6.079180 0.000000 35 H 9.870226 7.869007 6.989382 4.191384 0.000000 36 H 8.644747 6.864005 4.862369 3.962465 5.183478 37 H 6.622078 9.745020 9.769965 5.003751 7.564297 38 H 4.582545 11.781043 11.258028 6.901310 8.593701 39 H 2.675725 14.044668 13.147259 9.022661 9.925735 40 H 2.676287 13.174490 11.215678 8.454590 7.784160 41 H 4.595492 10.705668 8.909814 6.112099 5.971604 42 H 11.090693 5.195896 2.573457 4.785732 6.274799 43 H 11.396186 4.810522 3.531361 4.753220 7.328253 36 37 38 39 40 36 H 0.000000 37 H 5.552362 0.000000 38 H 6.593895 2.277350 0.000000 39 H 8.315409 4.704889 2.453480 0.000000 40 H 6.587252 6.322485 4.956704 4.303558 0.000000 41 H 4.190568 4.777848 4.296507 4.955465 2.475093 42 H 2.491888 7.491252 8.826961 10.691325 8.993122 43 H 3.229322 6.972449 8.523734 10.600388 9.605444 41 42 43 41 H 0.000000 42 H 6.652940 0.000000 43 H 7.231040 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258422 0.0643756 0.0619955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2790877466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2449345297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3456 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464442 A.U. after 11 cycles NFock= 11 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 0.000022437 -0.000000665 -0.000017521 2 9 -0.000003556 -0.000002768 -0.000001357 3 9 0.000000950 0.000001889 -0.000000780 4 8 0.000005343 -0.000000594 -0.000005582 5 1 -0.000000276 0.000002623 0.000001233 6 7 -0.000000482 0.000001926 -0.000001046 7 7 -0.000002919 0.000004988 -0.000001351 8 7 0.000001530 -0.000000158 -0.000001025 9 7 -0.000003816 -0.000007306 -0.000001459 10 7 -0.008297453 0.011922739 0.026485849 11 6 0.000000790 0.000002018 -0.000000400 12 6 0.000003723 -0.000001108 0.000000734 13 6 -0.000000007 -0.000000192 0.000003572 14 6 -0.000009776 -0.000000406 -0.000007024 15 6 -0.000002936 0.000015124 0.000006142 16 6 0.000003626 -0.000000919 -0.000002499 17 6 0.000002322 0.000001629 0.000000021 18 6 -0.000002745 -0.000003062 -0.000000440 19 6 -0.000001877 0.000004335 -0.000000894 20 6 -0.000002472 -0.000007369 0.000000317 21 6 0.000010064 -0.000011083 0.000000506 22 6 -0.000002645 -0.000015207 -0.000022720 23 6 -0.000001870 0.000018660 0.000003885 24 6 -0.000004195 -0.000023208 -0.000007029 25 6 -0.000019177 0.000030173 0.000066358 26 6 0.000054467 -0.000000086 -0.000112999 27 6 0.000038551 0.000321754 0.000048325 28 6 0.000205858 -0.000292465 -0.000654114 29 6 -0.000129340 -0.000200350 0.000232787 30 6 0.000006685 -0.000087043 -0.000085134 31 6 0.008118588 -0.011671400 -0.025919085 32 1 0.000000983 0.000001396 -0.000000191 33 1 -0.000000643 0.000002284 0.000000064 34 1 0.000000183 -0.000000033 0.000004344 35 1 -0.000001891 -0.000001215 0.000000755 36 1 0.000006765 -0.000004499 -0.000000011 37 1 0.000001134 0.000002711 -0.000000230 38 1 0.000006746 -0.000010762 -0.000014422 39 1 -0.000003250 -0.000005047 0.000009331 40 1 -0.000001403 0.000008671 0.000004951 41 1 0.000002757 -0.000006750 -0.000011317 42 1 -0.000005110 0.000004843 -0.000002392 43 1 0.000004335 0.000005932 0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.026485849 RMS 0.003722180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208005 RMS 0.001967023 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 -- RFO/linear search Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329688 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77222 R25 2.99865 0.00000 0.00000 0.00001 0.00001 2.99866 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A6 2.09515 0.00000 0.00000 0.00000 0.00000 2.09516 A7 2.27727 -0.00000 0.00000 -0.00000 -0.00000 2.27727 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A23 2.00844 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02322 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A30 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92577 -0.00000 0.00000 -0.00000 -0.00000 1.92577 A48 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19520 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13234 -0.00000 0.00000 -0.00000 -0.00000 3.13234 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12361 -0.00000 0.00000 -0.00000 -0.00000 3.12360 D5 -0.84856 -0.00000 0.00000 -0.00000 -0.00000 -0.84856 D6 1.67866 -0.00000 0.00000 -0.00000 -0.00000 1.67865 D7 2.90056 0.00000 0.00000 0.00000 0.00000 2.90056 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11745 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D20 -0.84238 0.00000 0.00000 0.00000 0.00000 -0.84238 D21 -2.99683 0.00000 0.00000 0.00001 0.00001 -2.99682 D22 1.21344 0.00000 0.00000 0.00001 0.00001 1.21345 D23 2.27022 0.00000 0.00000 0.00000 0.00000 2.27022 D24 0.11577 0.00000 0.00000 0.00001 0.00001 0.11578 D25 -1.95714 0.00000 0.00000 0.00001 0.00001 -1.95713 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D27 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13039 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D30 1.17846 -0.00000 0.00000 -0.00000 -0.00000 1.17845 D31 -1.30556 -0.00000 0.00000 -0.00000 -0.00000 -1.30556 D32 -2.61151 -0.00000 0.00000 -0.00000 -0.00000 -2.61151 D33 -2.99304 -0.00000 0.00000 -0.00000 -0.00000 -2.99305 D34 0.80612 -0.00000 0.00000 -0.00000 -0.00000 0.80612 D35 -0.49983 -0.00000 0.00000 -0.00000 -0.00000 -0.49983 D36 -0.89595 -0.00000 0.00000 -0.00000 -0.00000 -0.89595 D37 2.90322 -0.00000 0.00000 -0.00000 -0.00000 2.90321 D38 1.59727 -0.00000 0.00000 -0.00000 -0.00000 1.59727 D39 -0.03287 0.00000 0.00000 0.00001 0.00001 -0.03286 D40 -2.58406 0.00000 0.00000 0.00001 0.00001 -2.58405 D41 2.44142 0.00000 0.00000 0.00000 0.00000 2.44143 D42 -0.10977 0.00000 0.00000 0.00001 0.00001 -0.10976 D43 0.08211 -0.00000 0.00000 -0.00000 -0.00000 0.08211 D44 2.67900 -0.00000 0.00000 -0.00000 -0.00000 2.67900 D45 -2.39982 -0.00000 0.00000 -0.00000 -0.00000 -2.39982 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87283 0.00000 0.00000 0.00000 0.00000 -2.87283 D48 0.28480 0.00000 0.00000 0.00001 0.00001 0.28480 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90597 0.00000 0.00000 0.00000 0.00000 2.90597 D51 2.31284 0.00000 0.00000 0.00000 0.00000 2.31284 D52 -0.81271 0.00000 0.00000 0.00000 0.00000 -0.81271 D53 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D54 3.06251 -0.00000 0.00000 -0.00000 -0.00000 3.06251 D55 -2.55515 0.00000 0.00000 0.00000 0.00000 -2.55515 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28068 -0.00000 0.00000 -0.00000 -0.00000 2.28067 D62 -0.05608 0.00000 0.00000 0.00000 0.00000 -0.05608 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20734 D65 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D66 2.91804 -0.00000 0.00000 -0.00000 -0.00000 2.91804 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49319 0.00000 0.00000 0.00000 0.00000 -2.49319 D71 -0.24880 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71496 D73 2.79695 -0.00000 0.00000 -0.00000 -0.00000 2.79695 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05410 0.00001 0.00000 0.00001 0.00001 -0.05408 D76 3.07086 0.00001 0.00000 0.00001 0.00001 3.07087 D77 1.28317 0.00001 0.00000 0.00002 0.00002 1.28319 D78 -1.87506 0.00001 0.00000 0.00002 0.00002 -1.87504 D79 -2.67181 0.00001 0.00000 0.00001 0.00001 -2.67179 D80 0.45315 0.00001 0.00000 0.00001 0.00001 0.45317 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13912 0.00000 0.00000 0.00000 0.00000 3.13913 D83 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D84 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D85 -2.95855 0.00001 0.00000 0.00002 0.00002 -2.95854 D86 0.18365 0.00001 0.00000 0.00002 0.00002 0.18367 D87 0.19325 0.00001 0.00000 0.00002 0.00002 0.19326 D88 -2.94774 0.00001 0.00000 0.00002 0.00002 -2.94772 D89 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D90 0.02128 0.00000 0.00000 0.00000 0.00000 0.02128 D91 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D92 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12092 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725155 5.241949 7.313252 2 9 0 -1.079830 8.010064 3.878537 3 9 0 3.941975 9.709541 4.071878 4 8 0 3.115367 5.632516 4.850855 5 1 0 3.284211 5.417897 3.911725 6 7 0 5.204129 7.490511 0.928572 7 7 0 4.350519 6.050507 2.434980 8 7 0 4.957217 7.086091 3.063044 9 7 0 2.066826 7.504885 8.474196 10 7 0 -0.539358 9.416031 15.389476 11 6 0 4.522608 6.342023 1.158185 12 6 0 5.455117 7.931875 2.150520 13 6 0 4.961184 7.155112 4.514328 14 6 0 3.563129 6.916511 5.055035 15 6 0 2.449064 8.029818 4.954742 16 6 0 1.092770 7.556683 4.615039 17 6 0 0.153464 8.430778 4.204778 18 6 0 0.393904 9.849676 4.343931 19 6 0 1.683118 10.263289 4.327262 20 6 0 2.691397 9.393712 4.471890 21 6 0 3.118356 7.538325 6.306959 22 6 0 2.337204 6.872118 7.369243 23 6 0 1.065421 5.466128 8.879388 24 6 0 1.345366 6.720584 9.346366 25 6 0 0.942823 7.281943 10.650727 26 6 0 0.402786 6.471829 11.657594 27 6 0 0.018912 7.014090 12.873439 28 6 0 0.177424 8.386075 13.101073 29 6 0 0.722313 9.205268 12.106359 30 6 0 1.100561 8.651782 10.893189 31 6 0 -0.216732 8.952538 14.359755 32 1 0 4.143608 5.702914 0.374074 33 1 0 5.979865 8.837190 2.415977 34 1 0 0.857246 6.505148 4.713153 35 1 0 -0.447289 10.487056 4.611666 36 1 0 3.763043 8.311744 6.711569 37 1 0 0.507491 4.673995 9.356720 38 1 0 0.287846 5.404907 11.502495 39 1 0 -0.397026 6.379514 13.647514 40 1 0 0.845735 10.267384 12.284778 41 1 0 1.522799 9.280160 10.118334 42 1 0 5.360935 8.120945 4.809000 43 1 0 5.604348 6.364890 4.909404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227587 0.000000 3 F 5.948123 5.305104 0.000000 4 O 2.854580 4.919128 4.232283 0.000000 5 H 3.745931 5.075952 4.344711 0.978027 0.000000 6 N 7.610744 6.961349 4.049383 4.816574 4.108651 7 N 5.598556 5.950833 4.029253 2.745318 1.928207 8 N 5.649013 6.161550 2.988470 2.949842 2.510394 9 N 2.566205 5.592560 5.268501 4.211152 5.162721 10 N 9.368905 11.609073 12.176064 11.778562 12.741410 11 C 6.849873 6.447480 4.490760 4.014916 3.157470 12 C 6.913907 6.760007 3.023461 4.248917 3.759622 13 C 4.686795 6.134250 2.785617 2.416317 2.488630 14 C 3.358846 4.912950 2.985153 1.375073 1.905465 15 C 3.722744 3.689404 2.414478 2.490343 2.933852 16 C 3.610853 2.338414 3.612172 2.801594 3.141890 17 C 4.722441 1.343297 4.000714 4.125598 4.354872 18 C 5.640943 2.402635 3.561243 5.044578 5.308610 19 C 5.842239 3.593363 2.339720 4.875402 5.119960 20 C 5.122899 4.060628 1.350445 3.803941 4.058611 21 C 2.868271 4.872837 3.223060 2.398407 3.203259 22 C 1.742179 5.015583 4.636688 2.912804 3.868593 23 C 1.714143 6.006848 7.028035 4.523166 5.440867 24 C 2.542471 6.118945 6.595185 4.952415 5.915356 25 C 3.989029 7.105198 7.626886 6.409295 7.373663 26 C 4.704739 8.067096 8.975061 7.375244 8.331378 27 C 6.080084 9.116329 10.006165 8.709685 9.670694 28 C 6.766083 9.315430 9.871665 9.180397 10.144276 29 C 6.299800 8.507250 8.670260 8.434074 9.384005 30 C 4.983275 7.373686 7.464769 7.048774 7.997949 31 C 8.197110 10.558841 11.122424 10.608704 11.572019 32 H 7.362988 6.699888 5.455957 4.593888 3.651681 33 H 7.416982 7.256895 2.766948 4.940033 4.603844 34 H 3.018186 2.591066 4.493875 2.424780 2.777510 35 H 6.287227 2.659525 4.490160 6.026300 6.333276 36 H 3.733450 5.618763 2.992294 3.325658 4.054967 37 H 2.445616 6.607529 8.067339 5.293637 6.157235 38 H 4.431949 8.172033 9.332556 7.231251 8.160770 39 H 6.776473 9.927630 11.027639 9.501375 10.452838 40 H 7.123514 8.914493 8.794863 9.049665 9.978562 41 H 4.921035 6.879091 6.526593 6.602115 7.519419 42 H 5.270559 6.508572 2.253982 3.352106 3.524820 43 H 4.699747 6.960425 3.827744 2.595155 2.697257 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171862 6.618353 6.149010 0.000000 10 N 15.678426 14.249793 13.696054 7.633202 0.000000 11 C 1.355071 1.320910 2.090696 7.804302 15.414366 12 C 1.323236 2.200137 1.340132 7.186913 14.608436 13 C 3.609593 2.432437 1.452930 4.917337 12.395022 14 C 4.477729 2.869605 2.437267 3.778329 11.396432 15 C 4.908288 3.725910 3.280240 3.578856 10.942391 16 C 5.522472 4.199303 4.190954 3.980522 11.054841 17 C 6.093181 5.139372 5.117401 4.769293 11.249364 18 C 6.353629 5.807975 5.486520 5.035454 11.093381 19 C 5.624670 5.333225 4.734190 4.995306 11.315027 20 C 4.742479 4.251907 3.527592 4.469475 11.385603 21 C 5.768863 4.327129 3.756183 2.409098 9.969793 22 C 7.076999 5.392164 5.045157 1.301699 8.892145 23 C 9.189261 7.256980 7.183329 2.307276 7.781921 24 C 9.292045 7.566188 7.256666 1.377067 6.880174 25 C 10.617086 8.979271 8.586422 2.459750 5.404345 26 C 11.798412 10.040851 9.746099 3.737680 4.845917 27 C 13.030476 11.342518 10.983437 4.877311 3.522986 28 C 13.199985 11.689103 11.193678 5.074872 2.609861 29 C 12.164292 10.800554 10.208178 4.229850 3.523505 30 C 10.838885 9.427097 8.867715 2.846150 4.846649 31 C 14.557470 13.095107 12.564596 6.476893 1.174410 32 H 2.151204 2.100231 3.131405 8.554069 16.161055 33 H 2.151206 3.228117 2.128580 7.334094 14.530899 34 H 5.847169 4.195202 4.457591 4.075291 11.153816 35 H 7.381260 6.887662 6.570653 5.489376 10.831286 36 H 6.016162 4.873144 4.029890 2.575855 9.748650 37 H 10.051112 8.035803 8.076424 3.350270 7.744478 38 H 11.845988 9.957004 9.790493 4.092099 5.646415 39 H 13.941978 12.180655 11.882685 5.839542 3.503587 40 H 12.476780 11.273157 10.586089 4.862407 3.504631 41 H 10.060158 8.801170 8.147779 2.480073 5.661792 42 H 3.934433 3.308116 2.069366 4.966321 12.183480 43 H 4.156227 2.791719 2.085175 5.149893 12.525434 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480971 2.536714 0.000000 14 C 4.054144 3.612034 1.517844 0.000000 15 C 4.643499 4.112130 2.696261 1.578180 0.000000 16 C 5.018868 5.024410 3.890505 2.589612 1.476072 17 C 5.721368 5.707575 4.983705 3.826455 2.448060 18 C 6.284807 5.839939 5.305634 4.376427 2.812233 19 C 5.786370 4.939805 4.521225 3.907047 2.443112 20 C 4.862796 3.894082 3.188270 2.690074 1.466997 21 C 5.469272 4.784487 2.599306 1.466897 1.586823 22 C 6.605622 6.170862 3.887917 2.619241 2.680037 23 C 8.505076 8.403987 6.089613 4.792477 4.887721 24 C 8.791160 8.374812 6.050748 4.834499 4.713661 25 C 10.188556 9.645554 7.336123 6.189613 5.939050 26 C 11.279511 10.864724 8.501301 7.333436 7.179331 27 C 12.569094 12.057182 9.711883 8.584779 8.345244 28 C 12.872116 12.164496 9.906151 8.852194 8.464631 29 C 11.937460 11.096833 8.933651 7.939132 7.450435 30 C 10.574295 9.793605 7.604887 6.569585 6.121311 31 C 14.267361 13.501002 11.268274 10.247466 9.818969 32 H 1.080246 3.137528 4.463072 4.870439 5.410035 33 H 3.151428 1.079548 2.875792 4.061312 4.423092 34 H 5.108746 5.453719 4.159842 2.758243 2.217400 35 H 7.335374 6.886551 6.353181 5.387840 3.813736 36 H 5.941113 4.879609 2.757029 2.175027 2.211891 37 H 9.280057 9.328564 7.031364 5.733262 5.865889 38 H 11.216780 10.979330 8.587071 7.387974 7.377946 39 H 13.423396 12.993779 10.617300 9.476386 9.294515 40 H 12.358355 11.375596 9.327543 8.419130 7.829865 41 H 9.895241 8.987050 6.909647 5.948679 5.392959 42 H 4.146783 2.666859 1.086033 2.177912 2.916940 43 H 3.904142 3.176342 1.092793 2.119450 3.567893 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785146 2.390176 1.354041 0.000000 20 C 2.439421 2.727581 2.345794 1.339293 0.000000 21 C 2.639305 3.742489 4.076575 3.661220 2.644283 22 C 3.098852 4.148733 4.668488 4.602338 3.857272 23 C 4.749299 5.610062 6.343248 6.641999 6.123378 24 C 4.811270 5.548092 5.976692 6.152742 5.719959 25 C 6.043798 6.594935 6.831562 7.030126 6.759815 26 C 7.158950 7.710000 8.056028 8.351538 8.087612 27 C 8.345582 8.784690 8.996314 9.293224 9.131856 28 C 8.575461 8.896440 8.881246 9.097847 9.044235 29 C 7.679515 7.959800 7.796051 7.909293 7.886566 30 C 6.372948 6.758748 6.695304 6.785848 6.656898 31 C 9.930896 10.175109 10.074446 10.294582 10.316090 32 H 5.543452 6.167397 6.856797 6.517570 5.702895 33 H 5.509925 6.108350 5.995423 4.914143 3.917974 34 H 1.082046 2.112298 3.396597 3.867117 3.430178 35 H 3.310420 2.180537 1.088826 2.160924 3.326603 36 H 3.477918 4.396275 4.395684 3.717463 2.708365 37 H 5.579962 6.386020 7.206152 7.610371 7.134895 38 H 7.260516 7.901305 8.426877 8.776937 8.433091 39 H 9.229888 9.678636 9.961137 10.309113 10.139814 40 H 8.138416 8.314972 7.964652 8.001455 8.075331 41 H 5.782868 6.129166 5.911217 5.876118 5.767222 42 H 4.309669 5.251556 5.279791 4.283462 2.976578 43 H 4.675613 5.871672 6.293824 5.559896 4.224981 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889208 2.423794 0.000000 24 C 3.612505 2.217142 1.367516 0.000000 25 C 4.864874 3.588926 2.539657 1.475981 0.000000 26 C 6.094344 4.721457 3.028027 2.508407 1.400609 27 C 7.280112 5.974178 4.409514 3.779665 2.421942 28 C 7.451695 6.309564 5.209344 4.270336 2.794484 29 C 6.492517 5.521932 4.950984 3.765556 2.422122 30 C 5.132718 4.136990 3.768955 2.486386 1.400046 31 C 8.830082 7.727742 6.620680 5.705772 4.229935 32 H 6.294362 7.318642 9.048296 9.453457 10.878784 33 H 5.001502 6.454870 8.791559 8.601680 9.777612 34 H 2.953014 3.062639 4.298885 4.663833 5.988782 35 H 4.927764 5.331549 6.761025 6.310095 6.976777 36 H 1.085130 2.130276 4.480417 3.913963 4.952887 37 H 4.931739 3.482765 1.080095 2.211485 2.943698 38 H 6.289424 4.841110 2.736615 2.738293 2.162815 39 H 8.220980 6.865520 5.070311 4.653186 3.404455 40 H 6.953193 6.157499 5.890416 4.632891 3.404763 41 H 4.484014 3.744253 4.036215 2.679337 2.147717 42 H 2.759073 4.154198 6.485950 6.218802 7.372205 43 H 3.083872 4.120961 6.096754 6.160526 7.452086 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788401 2.425787 1.399084 0.000000 30 C 2.413172 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454026 1.435451 2.454276 3.720591 32 H 11.912296 13.227487 13.598032 12.712917 11.340535 33 H 11.050169 12.174365 12.167297 11.030905 9.782899 34 H 6.959375 8.219008 8.623065 7.871998 6.546761 35 H 8.154126 8.974169 8.767805 7.692943 6.724701 36 H 6.256179 7.326053 7.327206 6.256851 4.968942 37 H 2.921847 4.252301 5.282865 5.304630 4.305259 38 H 1.084246 2.131028 3.384525 3.872488 3.402052 39 H 2.146627 1.083921 2.157517 3.407780 3.871986 40 H 3.872442 3.407944 2.156920 1.084046 2.147469 41 H 3.392709 3.871350 3.392072 2.144442 1.083302 42 H 8.614294 9.736401 9.782513 8.714587 7.446471 43 H 8.520901 9.749072 10.031956 9.148671 7.830687 31 32 33 34 35 31 C 0.000000 32 H 15.005729 0.000000 33 H 13.456038 4.167121 0.000000 34 H 10.009999 5.501941 6.079199 0.000000 35 H 9.870822 7.869024 6.989379 4.191384 0.000000 36 H 8.645460 6.864013 4.862356 3.962462 5.183480 37 H 6.622748 9.745150 9.770005 5.003815 7.564312 38 H 4.583036 11.781234 11.258084 6.901443 8.593729 39 H 2.675863 14.044906 13.147333 9.022849 9.925773 40 H 2.676413 13.174795 11.215970 8.454824 7.784395 41 H 4.595971 10.705884 8.909993 6.112253 5.971703 42 H 11.091386 5.195896 2.573450 4.785729 6.274782 43 H 11.396931 4.810529 3.531354 4.753227 7.328248 36 37 38 39 40 36 H 0.000000 37 H 5.552356 0.000000 38 H 6.593911 2.277461 0.000000 39 H 8.315469 4.705089 2.453572 0.000000 40 H 6.587554 6.322494 4.956500 4.303143 0.000000 41 H 4.190773 4.777830 4.296347 4.955259 2.475177 42 H 2.491873 7.491271 8.827002 10.691400 8.993413 43 H 3.229310 6.972496 8.523826 10.600532 9.605727 41 42 43 41 H 0.000000 42 H 6.653127 0.000000 43 H 7.231238 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257605 0.0643186 0.0619430 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4077688868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3736259051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2002. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2524 1771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452171 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004793 -0.000006381 0.000027141 2 9 0.000003535 -0.000000498 0.000000799 3 9 -0.000003928 -0.000000043 0.000000066 4 8 0.000000886 0.000000737 0.000003227 5 1 -0.000000057 0.000000030 -0.000002457 6 7 0.000000097 0.000002310 0.000001022 7 7 -0.000004684 0.000003566 0.000000712 8 7 -0.000000680 -0.000000029 0.000001071 9 7 -0.000004308 0.000011609 -0.000002576 10 7 0.009148510 -0.013150872 -0.029209236 11 6 0.000000232 0.000001249 0.000000170 12 6 0.000004473 0.000000482 -0.000000452 13 6 0.000003772 -0.000000693 0.000003093 14 6 -0.000011243 -0.000000613 -0.000015383 15 6 0.000001156 0.000005490 0.000016688 16 6 -0.000002491 -0.000002630 -0.000001762 17 6 -0.000002222 -0.000004335 -0.000002770 18 6 -0.000000779 0.000002715 -0.000000030 19 6 -0.000001664 -0.000006961 -0.000001393 20 6 0.000000999 0.000009332 -0.000001323 21 6 0.000008476 -0.000003727 0.000001863 22 6 -0.000007064 0.000023947 0.000022122 23 6 -0.000005828 -0.000018210 -0.000009566 24 6 0.000010167 0.000022309 0.000009837 25 6 0.000018066 -0.000033894 -0.000074681 26 6 -0.000045263 -0.000005190 0.000129904 27 6 -0.000043352 -0.000357558 -0.000053930 28 6 -0.000227384 0.000319366 0.000721554 29 6 0.000141516 0.000218721 -0.000256325 30 6 -0.000023076 0.000097043 0.000088379 31 6 -0.008954407 0.012866104 0.028584736 32 1 0.000000971 0.000001398 -0.000000029 33 1 -0.000000588 0.000002287 -0.000000117 34 1 -0.000000996 -0.000000244 0.000001977 35 1 -0.000001098 -0.000001956 0.000001592 36 1 0.000005658 -0.000006178 0.000002756 37 1 -0.000000224 -0.000003981 -0.000000859 38 1 -0.000002225 0.000008776 0.000016398 39 1 0.000005798 0.000001812 -0.000010077 40 1 -0.000001832 -0.000011596 -0.000005240 41 1 -0.000003706 0.000006092 0.000013089 42 1 -0.000004636 0.000004085 -0.000002148 43 1 0.000004217 0.000006129 0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.029209236 RMS 0.004104842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313556 RMS 0.002169243 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 -- RFO/linear search Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329773 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74563 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99866 -0.00001 0.00000 -0.00001 -0.00001 2.99865 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A7 2.27727 0.00000 0.00000 0.00000 0.00000 2.27727 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A26 2.02322 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A30 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12869 -0.00001 0.00000 -0.00001 -0.00001 2.12869 A47 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A48 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19520 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07712 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13234 -0.00000 0.00000 -0.00000 -0.00000 3.13234 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12360 -0.00000 0.00000 -0.00000 -0.00000 3.12360 D5 -0.84856 -0.00000 0.00000 -0.00000 -0.00000 -0.84857 D6 1.67865 0.00000 0.00000 0.00000 0.00000 1.67866 D7 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90056 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02080 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84238 0.00000 0.00000 0.00001 0.00001 -0.84237 D21 -2.99682 0.00000 0.00000 0.00001 0.00001 -2.99682 D22 1.21345 0.00000 0.00000 0.00001 0.00001 1.21346 D23 2.27022 0.00000 0.00000 0.00001 0.00001 2.27023 D24 0.11578 0.00000 0.00000 0.00001 0.00001 0.11579 D25 -1.95713 0.00000 0.00000 0.00000 0.00000 -1.95713 D26 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13039 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D30 1.17845 -0.00000 0.00000 -0.00000 -0.00000 1.17845 D31 -1.30556 -0.00000 0.00000 -0.00000 -0.00000 -1.30557 D32 -2.61151 -0.00000 0.00000 -0.00000 -0.00000 -2.61151 D33 -2.99305 -0.00000 0.00000 -0.00000 -0.00000 -2.99305 D34 0.80612 -0.00000 0.00000 -0.00000 -0.00000 0.80612 D35 -0.49983 -0.00000 0.00000 -0.00000 -0.00000 -0.49983 D36 -0.89595 -0.00000 0.00000 -0.00000 -0.00000 -0.89595 D37 2.90321 -0.00000 0.00000 -0.00000 -0.00000 2.90321 D38 1.59727 -0.00000 0.00000 -0.00000 -0.00000 1.59726 D39 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03287 D40 -2.58405 -0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44143 0.00000 0.00000 0.00000 0.00000 2.44143 D42 -0.10976 0.00000 0.00000 0.00000 0.00000 -0.10976 D43 0.08211 -0.00000 0.00000 -0.00000 -0.00000 0.08211 D44 2.67900 -0.00000 0.00000 -0.00000 -0.00000 2.67900 D45 -2.39982 -0.00000 0.00000 -0.00000 -0.00000 -2.39982 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87283 -0.00000 0.00000 -0.00000 -0.00000 -2.87283 D48 0.28480 0.00000 0.00000 0.00000 0.00000 0.28480 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90597 0.00000 0.00000 0.00000 0.00000 2.90597 D51 2.31284 0.00000 0.00000 0.00000 0.00000 2.31285 D52 -0.81271 0.00000 0.00000 0.00000 0.00000 -0.81271 D53 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D54 3.06251 -0.00000 0.00000 -0.00000 -0.00000 3.06250 D55 -2.55515 0.00000 0.00000 0.00000 0.00000 -2.55515 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28067 0.00000 0.00000 0.00001 0.00001 2.28068 D62 -0.05608 0.00000 0.00000 0.00000 0.00000 -0.05608 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20734 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D66 2.91804 -0.00000 0.00000 -0.00000 -0.00000 2.91804 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49319 0.00000 0.00000 0.00000 0.00000 -2.49319 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71496 D73 2.79695 -0.00000 0.00000 -0.00000 -0.00000 2.79695 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05408 0.00001 0.00000 0.00002 0.00002 -0.05407 D76 3.07087 0.00001 0.00000 0.00002 0.00002 3.07089 D77 1.28319 0.00001 0.00000 0.00001 0.00001 1.28320 D78 -1.87504 0.00001 0.00000 0.00001 0.00001 -1.87503 D79 -2.67179 0.00001 0.00000 0.00001 0.00001 -2.67178 D80 0.45317 0.00001 0.00000 0.00001 0.00001 0.45318 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D83 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D84 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00913 D85 -2.95854 0.00001 0.00000 0.00001 0.00001 -2.95853 D86 0.18367 0.00001 0.00000 0.00001 0.00001 0.18367 D87 0.19326 0.00001 0.00000 0.00001 0.00001 0.19327 D88 -2.94772 0.00001 0.00000 0.00001 0.00001 -2.94771 D89 -3.13222 0.00000 0.00000 0.00000 0.00000 -3.13221 D90 0.02128 0.00000 0.00000 0.00000 0.00000 0.02128 D91 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D92 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12092 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044209 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725004 5.242264 7.313996 2 9 0 -1.080018 8.010184 3.879185 3 9 0 3.941795 9.709644 4.072335 4 8 0 3.115157 5.632671 4.851616 5 1 0 3.283984 5.417980 3.912497 6 7 0 5.203877 7.490332 0.929173 7 7 0 4.350265 6.050463 2.435711 8 7 0 4.956999 7.086084 3.063680 9 7 0 2.066665 7.505280 8.474798 10 7 0 -0.532104 9.406108 15.366082 11 6 0 4.522335 6.341877 1.158889 12 6 0 5.454899 7.931787 2.151081 13 6 0 4.960994 7.155215 4.514956 14 6 0 3.562942 6.916675 5.055696 15 6 0 2.448888 8.029989 4.955341 16 6 0 1.092584 7.556839 4.615688 17 6 0 0.153280 8.430911 4.205379 18 6 0 0.393733 9.849817 4.344429 19 6 0 1.682948 10.263418 4.327713 20 6 0 2.691224 9.393851 4.472388 21 6 0 3.118192 7.538584 6.307579 22 6 0 2.337043 6.872452 7.369904 23 6 0 1.065268 5.466510 8.880094 24 6 0 1.345214 6.721005 9.346981 25 6 0 0.942674 7.282419 10.651261 26 6 0 0.402623 6.472259 11.658194 27 6 0 0.018742 7.014474 12.873938 28 6 0 0.177283 8.386678 13.101446 29 6 0 0.722235 9.205978 12.106571 30 6 0 1.100435 8.652362 10.893562 31 6 0 -0.216730 8.952999 14.359591 32 1 0 4.143304 5.702715 0.374836 33 1 0 5.979672 8.837111 2.416456 34 1 0 0.857053 6.505313 4.713880 35 1 0 -0.447452 10.487222 4.612133 36 1 0 3.762890 8.312022 6.712133 37 1 0 0.507339 4.674401 9.357471 38 1 0 0.287715 5.405338 11.503132 39 1 0 -0.397185 6.379939 13.648041 40 1 0 0.845649 10.268101 12.284895 41 1 0 1.522667 9.280649 10.118638 42 1 0 5.360765 8.121064 4.809551 43 1 0 5.604152 6.365013 4.910083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227567 0.000000 3 F 5.948110 5.305099 0.000000 4 O 2.854516 4.919114 4.232294 0.000000 5 H 3.745863 5.075938 4.344726 0.978028 0.000000 6 N 7.610672 6.961333 4.049403 4.816556 4.108632 7 N 5.598468 5.950806 4.029266 2.745294 1.928183 8 N 5.648952 6.161541 2.988493 2.949832 2.510387 9 N 2.566211 5.592513 5.268492 4.211110 5.162681 10 N 9.341746 11.584369 12.151404 11.751397 12.714256 11 C 6.849785 6.447451 4.490774 4.014891 3.157444 12 C 6.913852 6.760003 3.023488 4.248907 3.759612 13 C 4.686751 6.134248 2.785640 2.416318 2.488635 14 C 3.358808 4.912944 2.985163 1.375073 1.905469 15 C 3.722724 3.689402 2.414479 2.490342 2.933854 16 C 3.610827 2.338410 3.612174 2.801585 3.141883 17 C 4.722423 1.343294 4.000713 4.125588 4.354864 18 C 5.640936 2.402633 3.561240 5.044572 5.308606 19 C 5.842230 3.593359 2.339716 4.875399 5.119961 20 C 5.122889 4.060627 1.350443 3.803946 4.058620 21 C 2.868264 4.872830 3.223063 2.398404 3.203259 22 C 1.742192 5.015562 4.636685 2.912781 3.868572 23 C 1.714118 6.006798 7.028025 4.523084 5.440779 24 C 2.542428 6.118866 6.595156 4.952320 5.915261 25 C 3.988936 7.105064 7.626822 6.409152 7.373521 26 C 4.704639 8.066995 8.975057 7.375110 8.331240 27 C 6.079886 9.116155 10.006123 8.709467 9.670472 28 C 6.765897 9.315184 9.871506 9.180161 10.144040 29 C 6.299631 8.506934 8.669959 8.433799 9.383728 30 C 4.983187 7.373483 7.464604 7.048600 7.997774 31 C 8.196359 10.558081 11.121757 10.607905 11.571220 32 H 7.362889 6.699849 5.455968 4.593860 3.651651 33 H 7.416942 7.256901 2.766983 4.940029 4.603839 34 H 3.018151 2.591061 4.493879 2.424769 2.777499 35 H 6.287226 2.659525 4.490155 6.026292 6.333271 36 H 3.733449 5.618759 2.992304 3.325658 4.054972 37 H 2.445601 6.607478 8.067330 5.293555 6.157143 38 H 4.431846 8.171933 9.332529 7.231098 8.160609 39 H 6.776291 9.927462 11.027594 9.501160 10.452616 40 H 7.123352 8.914165 8.794551 9.049393 9.978287 41 H 4.920926 6.878868 6.526407 6.601915 7.519217 42 H 5.270531 6.508577 2.254008 3.352107 3.524825 43 H 4.699698 6.960421 3.827768 2.595157 2.697263 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171828 6.618300 6.148980 0.000000 10 N 15.652348 14.222952 13.669742 7.606349 0.000000 11 C 1.355072 1.320910 2.090695 7.804252 15.387696 12 C 1.323236 2.200138 1.340132 7.186893 14.582664 13 C 3.609590 2.432432 1.452927 4.917320 12.368814 14 C 4.477716 2.869586 2.437257 3.778301 11.369728 15 C 4.908281 3.725894 3.280237 3.578825 10.916205 16 C 5.522458 4.199280 4.190948 3.980479 11.028616 17 C 6.093171 5.139351 5.117397 4.769253 11.224172 18 C 6.353631 5.807964 5.486524 5.035425 11.069366 19 C 5.624679 5.333220 4.734199 4.995285 11.291015 20 C 4.742487 4.251907 3.527603 4.469458 11.360569 21 C 5.768852 4.327108 3.756174 2.409078 9.943278 22 C 7.076971 5.392123 5.045133 1.301678 8.865116 23 C 9.189183 7.256878 7.183263 2.307302 7.755003 24 C 9.291966 7.566083 7.256593 1.377056 6.853005 25 C 10.616971 8.979123 8.586311 2.459678 5.377226 26 C 11.798322 10.040716 9.746014 3.737670 4.819712 27 C 13.030329 11.342310 10.983291 4.877224 3.497732 28 C 13.199785 11.688866 11.193479 5.074692 2.582836 29 C 12.163996 10.800251 10.207892 4.229615 3.498260 30 C 10.838709 9.426904 8.867546 2.846018 4.820450 31 C 14.556734 13.094315 12.563855 6.476154 1.147951 32 H 2.151204 2.100230 3.131404 8.554008 16.134188 33 H 2.151205 3.228118 2.128581 7.334092 14.505854 34 H 5.847149 4.195172 4.457579 4.075242 11.127164 35 H 7.381264 6.887650 6.570657 5.489348 10.808487 36 H 6.016165 4.873135 4.029892 2.575849 9.722902 37 H 10.051027 8.035695 8.076354 3.350296 7.718348 38 H 11.845863 9.956839 9.790377 4.092094 5.621445 39 H 13.941824 12.180443 11.882535 5.839469 3.482466 40 H 12.476481 11.272854 10.585804 4.862191 3.483525 41 H 10.059960 8.800953 8.147587 2.479935 5.636798 42 H 3.934434 3.308114 2.069366 4.966319 12.158025 43 H 4.156225 2.791718 2.085175 5.149875 12.499192 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480966 2.536713 0.000000 14 C 4.054126 3.612028 1.517844 0.000000 15 C 4.643485 4.112131 2.696265 1.578181 0.000000 16 C 5.018843 5.024407 3.890506 2.589611 1.476074 17 C 5.721346 5.707577 4.983708 3.826453 2.448060 18 C 6.284797 5.839951 5.305642 4.376427 2.812233 19 C 5.786368 4.939823 4.521236 3.907048 2.443110 20 C 4.862797 3.894099 3.188285 2.690082 1.467000 21 C 5.469253 4.784483 2.599305 1.466895 1.586819 22 C 6.605582 6.170845 3.887904 2.619225 2.680021 23 C 8.504974 8.403932 6.089567 4.792429 4.887690 24 C 8.791057 8.374752 6.050691 4.834431 4.713601 25 C 10.188411 9.645461 7.336029 6.189501 5.938944 26 C 11.279380 10.864663 8.501236 7.333355 7.179273 27 C 12.568894 12.057070 9.711758 8.584627 8.345122 28 C 12.871882 12.164319 9.905968 8.851988 8.464422 29 C 11.937151 11.096552 8.933383 7.938851 7.450126 30 C 10.574101 9.793446 7.604735 6.569416 6.121123 31 C 14.266578 13.500296 11.267550 10.246707 9.818217 32 H 1.080246 3.137529 4.463067 4.870418 5.410016 33 H 3.151429 1.079548 2.875793 4.061311 4.423101 34 H 5.108715 5.453710 4.159841 2.758241 2.217404 35 H 7.335364 6.886565 6.353188 5.387839 3.813735 36 H 5.941106 4.879618 2.757035 2.175029 2.211891 37 H 9.279947 9.328503 7.031318 5.733217 5.865862 38 H 11.216617 10.979236 8.586980 7.387875 7.377875 39 H 13.423190 12.993661 10.617173 9.476238 9.294398 40 H 12.358044 11.375313 9.327276 8.418851 7.829552 41 H 9.895023 8.986870 6.909472 5.948484 5.392742 42 H 4.146783 2.666862 1.086033 2.177913 2.916947 43 H 3.904141 3.176342 1.092793 2.119451 3.567896 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785145 2.390175 1.354039 0.000000 20 C 2.439425 2.727582 2.345793 1.339290 0.000000 21 C 2.639302 3.742485 4.076571 3.661218 2.644284 22 C 3.098833 4.148715 4.668475 4.602327 3.857265 23 C 4.749250 5.610022 6.343232 6.641990 6.123365 24 C 4.811192 5.548023 5.976646 6.152707 5.719921 25 C 6.043667 6.594814 6.831471 7.030051 6.759737 26 C 7.158857 7.709925 8.056000 8.351531 8.087595 27 C 8.345417 8.784549 8.996238 9.293179 9.131792 28 C 8.575225 8.896209 8.881045 9.097668 9.044055 29 C 7.679202 7.959477 7.795722 7.908968 7.886251 30 C 6.372749 6.758546 6.695108 6.785661 6.656718 31 C 9.930116 10.174356 10.073749 10.293909 10.315393 32 H 5.543419 6.167366 6.856779 6.517562 5.702891 33 H 5.509932 6.108363 5.995446 4.914173 3.917999 34 H 1.082046 2.112297 3.396597 3.867116 3.430183 35 H 3.310418 2.180538 1.088826 2.160923 3.326601 36 H 3.477918 4.396275 4.395686 3.717467 2.708371 37 H 5.579916 6.385983 7.206138 7.610364 7.134885 38 H 7.260417 7.901226 8.426842 8.776917 8.433057 39 H 9.229729 9.678500 9.961064 10.309068 10.139750 40 H 8.138098 8.314639 7.964306 8.001114 8.075005 41 H 5.782641 6.128940 5.911001 5.875911 5.767016 42 H 4.309675 5.251565 5.279805 4.283479 2.976595 43 H 4.675613 5.871673 6.293830 5.559906 4.224995 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612458 2.217091 1.367520 0.000000 25 C 4.864779 3.588822 2.539603 1.475931 0.000000 26 C 6.094296 4.721394 3.027947 2.508397 1.400688 27 C 7.279997 5.974034 4.409331 3.779561 2.421928 28 C 7.451500 6.309360 5.209195 4.270192 2.794391 29 C 6.492236 5.521682 4.950904 3.765439 2.422107 30 C 5.132553 4.136841 3.768945 2.486357 1.400123 31 C 8.829337 7.726976 6.619971 5.705062 4.229275 32 H 6.294339 7.318595 9.048177 9.453338 10.878622 33 H 5.001508 6.454865 8.791527 8.601644 9.777548 34 H 2.953011 3.062617 4.298814 4.663737 5.988632 35 H 4.927760 5.331536 6.761018 6.310058 6.976696 36 H 1.085129 2.130273 4.480419 3.913939 4.952821 37 H 4.931728 3.482767 1.080097 2.211500 2.943665 38 H 6.289366 4.841049 2.736542 2.738298 2.162889 39 H 8.220871 6.865390 5.070152 4.653106 3.404465 40 H 6.952915 6.157258 5.890346 4.632796 3.404772 41 H 4.483822 3.744083 4.036193 2.679313 2.147790 42 H 2.759076 4.154194 6.485929 6.218769 7.372139 43 H 3.083871 4.120948 6.096701 6.160466 7.451989 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788623 2.426199 1.399286 0.000000 30 C 2.413390 2.788301 2.407810 1.385971 0.000000 31 C 3.719572 2.453669 1.434885 2.453926 3.720035 32 H 11.912139 13.227255 13.597779 12.712599 11.340330 33 H 11.050146 12.174302 12.167154 11.030641 9.782762 34 H 6.959245 8.218793 8.622812 7.871699 6.546566 35 H 8.154111 8.974115 8.767612 7.692617 6.724509 36 H 6.256168 7.325989 7.327037 6.256573 4.968788 37 H 2.921742 4.252082 5.282734 5.304613 4.305288 38 H 1.084236 2.130909 3.384552 3.872701 3.402243 39 H 2.146557 1.083912 2.157726 3.408185 3.872199 40 H 3.872654 3.408348 2.157133 1.084037 2.147402 41 H 3.392902 3.871565 3.392107 2.144329 1.083297 42 H 8.614269 9.736328 9.782360 8.714328 7.446334 43 H 8.520822 9.748928 10.031773 9.148423 7.830547 31 32 33 34 35 31 C 0.000000 32 H 15.004920 0.000000 33 H 13.455382 4.167122 0.000000 34 H 10.009192 5.501901 6.079200 0.000000 35 H 9.870158 7.869005 6.989405 4.191383 0.000000 36 H 8.644758 6.864003 4.862374 3.962461 5.183480 37 H 6.622075 9.745020 9.769968 5.003746 7.564308 38 H 4.582545 11.781044 11.258026 6.901307 8.593713 39 H 2.675725 14.044666 13.147262 9.022642 9.925721 40 H 2.676287 13.174475 11.215704 8.454524 7.784047 41 H 4.595492 10.705654 8.909839 6.112032 5.971498 42 H 11.090710 5.195895 2.573456 4.785732 6.274796 43 H 11.396208 4.810528 3.531354 4.753223 7.328253 36 37 38 39 40 36 H 0.000000 37 H 5.552361 0.000000 38 H 6.593886 2.277359 0.000000 39 H 8.315407 4.704892 2.453481 0.000000 40 H 6.587277 6.322479 4.956704 4.303558 0.000000 41 H 4.190598 4.777842 4.296507 4.955465 2.475093 42 H 2.491884 7.491249 8.826950 10.691324 8.993153 43 H 3.229315 6.972441 8.523719 10.600386 9.605483 41 42 43 41 H 0.000000 42 H 6.652972 0.000000 43 H 7.231078 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258430 0.0643758 0.0619955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2795716001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2454183733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3335 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1989 746. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464442 A.U. after 11 cycles NFock= 11 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 0.000022384 -0.000000644 -0.000017545 2 9 -0.000003561 -0.000002768 -0.000001338 3 9 0.000000955 0.000001896 -0.000000763 4 8 0.000005300 -0.000000578 -0.000005579 5 1 -0.000000247 0.000002610 0.000001241 6 7 -0.000000474 0.000001922 -0.000001046 7 7 -0.000002851 0.000004945 -0.000001347 8 7 0.000001403 -0.000000057 -0.000001029 9 7 -0.000003777 -0.000007322 -0.000001440 10 7 -0.008297743 0.011922815 0.026485719 11 6 0.000000800 0.000002012 -0.000000400 12 6 0.000003721 -0.000001108 0.000000733 13 6 0.000000011 -0.000000182 0.000003503 14 6 -0.000009662 -0.000000404 -0.000006829 15 6 -0.000002930 0.000015015 0.000005937 16 6 0.000003613 -0.000000894 -0.000002451 17 6 0.000002302 0.000001637 0.000000053 18 6 -0.000002728 -0.000003082 -0.000000414 19 6 -0.000001871 0.000004358 -0.000000875 20 6 -0.000002483 -0.000007379 0.000000323 21 6 0.000010010 -0.000011014 0.000000502 22 6 -0.000002618 -0.000015225 -0.000022713 23 6 -0.000001855 0.000018654 0.000003892 24 6 -0.000004206 -0.000023203 -0.000007034 25 6 -0.000019164 0.000030169 0.000066363 26 6 0.000054422 -0.000000077 -0.000113017 27 6 0.000038552 0.000321753 0.000048325 28 6 0.000205866 -0.000292467 -0.000654109 29 6 -0.000129341 -0.000200350 0.000232787 30 6 0.000006729 -0.000087052 -0.000085117 31 6 0.008118869 -0.011671475 -0.025918960 32 1 0.000000981 0.000001397 -0.000000191 33 1 -0.000000652 0.000002289 0.000000064 34 1 0.000000201 -0.000000042 0.000004284 35 1 -0.000001897 -0.000001207 0.000000717 36 1 0.000006713 -0.000004451 -0.000000021 37 1 0.000001144 0.000002707 -0.000000226 38 1 0.000006748 -0.000010763 -0.000014421 39 1 -0.000003254 -0.000005046 0.000009329 40 1 -0.000001400 0.000008670 0.000004953 41 1 0.000002751 -0.000006749 -0.000011320 42 1 -0.000005055 0.000004808 -0.000002352 43 1 0.000004295 0.000005881 0.000001812 ------------------------------------------------------------------- Cartesian Forces: Max 0.026485719 RMS 0.003722180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030208001 RMS 0.001967022 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 -- RFO/linear search Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329688 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74563 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77222 R25 2.99865 0.00000 0.00000 0.00001 0.00001 2.99866 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09515 0.00000 0.00000 0.00000 0.00000 2.09516 A7 2.27727 -0.00000 0.00000 -0.00000 -0.00000 2.27727 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A30 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92577 -0.00000 0.00000 -0.00000 -0.00000 1.92577 A48 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99233 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19520 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07712 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09573 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13234 -0.00000 0.00000 -0.00000 -0.00000 3.13234 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12360 -0.00000 0.00000 -0.00000 -0.00000 3.12360 D5 -0.84857 -0.00000 0.00000 -0.00000 -0.00000 -0.84857 D6 1.67866 -0.00000 0.00000 -0.00000 -0.00000 1.67865 D7 2.90056 0.00000 0.00000 0.00000 0.00000 2.90056 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84237 0.00000 0.00000 0.00000 0.00000 -0.84237 D21 -2.99682 0.00000 0.00000 0.00001 0.00001 -2.99681 D22 1.21346 0.00000 0.00000 0.00001 0.00001 1.21346 D23 2.27023 0.00000 0.00000 0.00000 0.00000 2.27023 D24 0.11579 0.00000 0.00000 0.00001 0.00001 0.11579 D25 -1.95713 0.00000 0.00000 0.00001 0.00001 -1.95712 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13038 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D30 1.17845 -0.00000 0.00000 -0.00000 -0.00000 1.17845 D31 -1.30557 -0.00000 0.00000 -0.00000 -0.00000 -1.30557 D32 -2.61151 -0.00000 0.00000 -0.00000 -0.00000 -2.61152 D33 -2.99305 -0.00000 0.00000 -0.00000 -0.00000 -2.99305 D34 0.80612 -0.00000 0.00000 -0.00000 -0.00000 0.80611 D35 -0.49983 -0.00000 0.00000 -0.00000 -0.00000 -0.49983 D36 -0.89595 -0.00000 0.00000 -0.00000 -0.00000 -0.89596 D37 2.90321 -0.00000 0.00000 -0.00000 -0.00000 2.90321 D38 1.59726 -0.00000 0.00000 -0.00000 -0.00000 1.59726 D39 -0.03287 0.00000 0.00000 0.00001 0.00001 -0.03286 D40 -2.58405 0.00000 0.00000 0.00001 0.00001 -2.58405 D41 2.44143 0.00000 0.00000 0.00000 0.00000 2.44143 D42 -0.10976 0.00000 0.00000 0.00001 0.00001 -0.10975 D43 0.08211 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D44 2.67900 -0.00000 0.00000 -0.00000 -0.00000 2.67900 D45 -2.39982 -0.00000 0.00000 -0.00000 -0.00000 -2.39982 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87283 0.00000 0.00000 0.00000 0.00000 -2.87282 D48 0.28480 0.00000 0.00000 0.00001 0.00001 0.28481 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90597 0.00000 0.00000 0.00000 0.00000 2.90597 D51 2.31285 0.00000 0.00000 0.00000 0.00000 2.31285 D52 -0.81271 0.00000 0.00000 0.00000 0.00000 -0.81270 D53 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D54 3.06250 -0.00000 0.00000 -0.00000 -0.00000 3.06250 D55 -2.55515 0.00000 0.00000 0.00000 0.00000 -2.55515 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28068 -0.00000 0.00000 -0.00000 -0.00000 2.28067 D62 -0.05608 0.00000 0.00000 0.00000 0.00000 -0.05608 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D66 2.91804 -0.00000 0.00000 -0.00000 -0.00000 2.91804 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45770 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49319 0.00000 0.00000 0.00000 0.00000 -2.49319 D71 -0.24880 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71496 D73 2.79695 -0.00000 0.00000 -0.00000 -0.00000 2.79695 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05407 0.00001 0.00000 0.00001 0.00001 -0.05405 D76 3.07089 0.00001 0.00000 0.00001 0.00001 3.07090 D77 1.28320 0.00001 0.00000 0.00002 0.00002 1.28321 D78 -1.87503 0.00001 0.00000 0.00002 0.00002 -1.87502 D79 -2.67178 0.00001 0.00000 0.00001 0.00001 -2.67176 D80 0.45318 0.00001 0.00000 0.00001 0.00001 0.45319 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D83 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D84 0.00913 0.00000 0.00000 0.00000 0.00000 0.00914 D85 -2.95853 0.00001 0.00000 0.00002 0.00002 -2.95851 D86 0.18367 0.00001 0.00000 0.00002 0.00002 0.18369 D87 0.19327 0.00001 0.00000 0.00002 0.00002 0.19329 D88 -2.94771 0.00001 0.00000 0.00002 0.00002 -2.94769 D89 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D90 0.02128 0.00000 0.00000 0.00000 0.00000 0.02128 D91 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D92 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12092 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00682 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725190 5.241933 7.313264 2 9 0 -1.079829 8.010099 3.878583 3 9 0 3.941991 9.709533 4.071877 4 8 0 3.115358 5.632513 4.850846 5 1 0 3.284191 5.417900 3.911712 6 7 0 5.204120 7.490507 0.928560 7 7 0 4.350491 6.050511 2.434966 8 7 0 4.957211 7.086081 3.063031 9 7 0 2.066834 7.504880 8.474194 10 7 0 -0.539409 9.416043 15.389449 11 6 0 4.522580 6.342030 1.158171 12 6 0 5.455122 7.931860 2.150510 13 6 0 4.961185 7.155096 4.514316 14 6 0 3.563132 6.916504 5.055031 15 6 0 2.449075 8.029820 4.954755 16 6 0 1.092774 7.556699 4.615064 17 6 0 0.153471 8.430802 4.204813 18 6 0 0.393925 9.849697 4.343967 19 6 0 1.683142 10.263299 4.327286 20 6 0 2.691415 9.393714 4.471903 21 6 0 3.118375 7.538314 6.306962 22 6 0 2.337223 6.872108 7.369247 23 6 0 1.065450 5.466114 8.879397 24 6 0 1.345379 6.720577 9.346367 25 6 0 0.942824 7.281940 10.650722 26 6 0 0.402822 6.471821 11.657603 27 6 0 0.018934 7.014086 12.873442 28 6 0 0.177398 8.386080 13.101057 29 6 0 0.722254 9.205279 12.106329 30 6 0 1.100515 8.651788 10.893164 31 6 0 -0.216771 8.952547 14.359732 32 1 0 4.143564 5.702932 0.374058 33 1 0 5.979887 8.837165 2.415968 34 1 0 0.857241 6.505166 4.713180 35 1 0 -0.447260 10.487084 4.611714 36 1 0 3.763073 8.311724 6.711571 37 1 0 0.507524 4.673981 9.356732 38 1 0 0.287920 5.404893 11.502520 39 1 0 -0.396978 6.379506 13.647530 40 1 0 0.845639 10.267401 12.284731 41 1 0 1.522727 9.280170 10.118299 42 1 0 5.360944 8.120927 4.808989 43 1 0 5.604346 6.364870 4.909387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227611 0.000000 3 F 5.948130 5.305103 0.000000 4 O 2.854578 4.919127 4.232281 0.000000 5 H 3.745931 5.075950 4.344705 0.978027 0.000000 6 N 7.610748 6.961368 4.049381 4.816576 4.108652 7 N 5.598553 5.950832 4.029242 2.745315 1.928204 8 N 5.649010 6.161558 2.988468 2.949841 2.510395 9 N 2.566205 5.592529 5.268502 4.211153 5.162721 10 N 9.368904 11.608994 12.176063 11.778563 12.741408 11 C 6.849874 6.447487 4.490751 4.014915 3.157470 12 C 6.913908 6.760026 3.023464 4.248919 3.759624 13 C 4.686786 6.134251 2.785615 2.416317 2.488632 14 C 3.358844 4.912949 2.985153 1.375073 1.905465 15 C 3.722753 3.689404 2.414478 2.490344 2.933851 16 C 3.610869 2.338414 3.612172 2.801594 3.141890 17 C 4.722463 1.343297 4.000714 4.125597 4.354870 18 C 5.640965 2.402635 3.561243 5.044578 5.308607 19 C 5.842255 3.593362 2.339720 4.875401 5.119956 20 C 5.122910 4.060629 1.350445 3.803940 4.058607 21 C 2.868271 4.872836 3.223063 2.398408 3.203259 22 C 1.742179 5.015576 4.636692 2.912805 3.868593 23 C 1.714143 6.006848 7.028039 4.523166 5.440866 24 C 2.542470 6.118919 6.595187 4.952415 5.915356 25 C 3.989029 7.105154 7.626887 6.409295 7.373662 26 C 4.704739 8.067075 8.975062 7.375244 8.331378 27 C 6.080084 9.116294 10.006166 8.709686 9.670694 28 C 6.766082 9.315363 9.871665 9.180398 10.144274 29 C 6.299799 8.507159 8.670259 8.434075 9.384002 30 C 4.983274 7.373603 7.464769 7.048774 7.997946 31 C 8.197109 10.558767 11.122423 10.608705 11.572017 32 H 7.362990 6.699892 5.455946 4.593887 3.651679 33 H 7.416984 7.256919 2.766962 4.940036 4.603846 34 H 3.018200 2.591066 4.493876 2.424781 2.777514 35 H 6.287251 2.659526 4.490160 6.026300 6.333274 36 H 3.733446 5.618763 2.992301 3.325658 4.054967 37 H 2.445617 6.607533 8.067344 5.293636 6.157234 38 H 4.431949 8.172041 9.332557 7.231250 8.160771 39 H 6.776474 9.927610 11.027640 9.501375 10.452838 40 H 7.123513 8.914380 8.794861 9.049666 9.978559 41 H 4.921034 6.878985 6.526592 6.602115 7.519415 42 H 5.270551 6.508571 2.253981 3.352106 3.524821 43 H 4.699730 6.960427 3.827743 2.595157 2.697263 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171864 6.618350 6.149013 0.000000 10 N 15.678428 14.249791 13.696062 7.633203 0.000000 11 C 1.355071 1.320910 2.090696 7.804301 15.414362 12 C 1.323236 2.200137 1.340132 7.186918 14.608446 13 C 3.609593 2.432438 1.452930 4.917342 12.395036 14 C 4.477732 2.869602 2.437268 3.778330 11.396435 15 C 4.908297 3.725908 3.280245 3.578844 10.942371 16 C 5.522487 4.199303 4.190962 3.980498 11.054798 17 C 6.093197 5.139370 5.117407 4.769267 11.249305 18 C 6.353642 5.807970 5.486525 5.035432 11.093324 19 C 5.624677 5.333217 4.734192 4.995292 11.314991 20 C 4.742485 4.251900 3.527594 4.469467 11.385584 21 C 5.768867 4.327126 3.756184 2.409098 9.969795 22 C 7.077003 5.392161 5.045158 1.301699 8.892145 23 C 9.189263 7.256976 7.183328 2.307276 7.781920 24 C 9.292048 7.566185 7.256668 1.377067 6.880174 25 C 10.617089 8.979268 8.586426 2.459750 5.404344 26 C 11.798413 10.040848 9.746099 3.737678 4.845917 27 C 13.030477 11.342515 10.983439 4.877310 3.522986 28 C 13.199987 11.689101 11.193684 5.074873 2.609861 29 C 12.164295 10.800552 10.208187 4.229852 3.523505 30 C 10.838888 9.427095 8.867724 2.846153 4.846649 31 C 14.557473 13.095104 12.564603 6.476893 1.174410 32 H 2.151204 2.100231 3.131405 8.554065 16.161045 33 H 2.151205 3.228117 2.128580 7.334104 14.530915 34 H 5.847188 4.195207 4.457601 4.075263 11.153768 35 H 7.381273 6.887658 6.570658 5.489351 10.831214 36 H 6.016164 4.873141 4.029890 2.575862 9.748662 37 H 10.051115 8.035800 8.076423 3.350270 7.744475 38 H 11.845989 9.957000 9.790488 4.092094 5.646415 39 H 13.941980 12.180652 11.882684 5.839540 3.503587 40 H 12.476783 11.273155 10.586102 4.862410 3.504631 41 H 10.060161 8.801168 8.147791 2.480078 5.661792 42 H 3.934431 3.308115 2.069366 4.966327 12.183497 43 H 4.156226 2.791726 2.085176 5.149900 12.525457 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480971 2.536713 0.000000 14 C 4.054143 3.612038 1.517844 0.000000 15 C 4.643502 4.112141 2.696261 1.578180 0.000000 16 C 5.018874 5.024425 3.890506 2.589612 1.476072 17 C 5.721373 5.707592 4.983706 3.826455 2.448060 18 C 6.284809 5.839954 5.305635 4.376427 2.812234 19 C 5.786367 4.939817 4.521224 3.907046 2.443112 20 C 4.862794 3.894093 3.188270 2.690074 1.466997 21 C 5.469272 4.784491 2.599304 1.466898 1.586822 22 C 6.605622 6.170866 3.887916 2.619241 2.680034 23 C 8.505076 8.403990 6.089610 4.792476 4.887721 24 C 8.791159 8.374817 6.050750 4.834500 4.713653 25 C 10.188553 9.645560 7.336129 6.189614 5.939037 26 C 11.279510 10.864726 8.501300 7.333435 7.179324 27 C 12.569092 12.057186 9.711886 8.584779 8.345233 28 C 12.872112 12.164504 9.906162 8.852196 8.464612 29 C 11.937455 11.096845 8.933669 7.939136 7.450411 30 C 10.574290 9.793615 7.604904 6.569589 6.121288 31 C 14.267357 13.501011 11.268287 10.247469 9.818949 32 H 1.080246 3.137528 4.463072 4.870437 5.410036 33 H 3.151428 1.079548 2.875791 4.061317 4.423107 34 H 5.108759 5.453736 4.159845 2.758243 2.217400 35 H 7.335376 6.886567 6.353181 5.387840 3.813736 36 H 5.941112 4.879612 2.757026 2.175027 2.211891 37 H 9.280058 9.328566 7.031360 5.733261 5.865891 38 H 11.216780 10.979328 8.587061 7.387970 7.377945 39 H 13.423395 12.993781 10.617299 9.476385 9.294508 40 H 12.358349 11.375611 9.327567 8.419136 7.829836 41 H 9.895235 8.987064 6.909671 5.948685 5.392928 42 H 4.146782 2.666857 1.086033 2.177912 2.916938 43 H 3.904147 3.176339 1.092793 2.119450 3.567892 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785145 2.390175 1.354041 0.000000 20 C 2.439421 2.727581 2.345794 1.339293 0.000000 21 C 2.639303 3.742489 4.076576 3.661223 2.644285 22 C 3.098846 4.148728 4.668487 4.602339 3.857273 23 C 4.749297 5.610063 6.343254 6.642005 6.123382 24 C 4.811252 5.548071 5.976677 6.152734 5.719954 25 C 6.043769 6.594900 6.831532 7.030108 6.759805 26 C 7.158935 7.709985 8.056017 8.351531 8.087608 27 C 8.345560 8.784664 8.996291 9.293210 9.131848 28 C 8.575422 8.896388 8.881198 9.097816 9.044219 29 C 7.679463 7.959728 7.795982 7.909249 7.886543 30 C 6.372898 6.758681 6.695240 6.785807 6.656877 31 C 9.930854 10.175052 10.074392 10.294548 10.316072 32 H 5.543456 6.167398 6.856795 6.517563 5.702889 33 H 5.509945 6.108373 5.995446 4.914164 3.917992 34 H 1.082046 2.112298 3.396597 3.867116 3.430178 35 H 3.310419 2.180537 1.088826 2.160924 3.326603 36 H 3.477917 4.396276 4.395688 3.717468 2.708370 37 H 5.579964 6.386025 7.206161 7.610379 7.134901 38 H 7.260518 7.901312 8.426886 8.776944 8.433093 39 H 9.229874 9.678621 9.961126 10.309107 10.139809 40 H 8.138353 8.314883 7.964563 8.001397 8.075302 41 H 5.782803 6.129078 5.911130 5.876062 5.767192 42 H 4.309668 5.251555 5.279789 4.283459 2.976575 43 H 4.675614 5.871673 6.293824 5.559895 4.224980 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889208 2.423794 0.000000 24 C 3.612505 2.217142 1.367516 0.000000 25 C 4.864874 3.588926 2.539656 1.475981 0.000000 26 C 6.094342 4.721455 3.028028 2.508407 1.400609 27 C 7.280111 5.974177 4.409514 3.779664 2.421942 28 C 7.451696 6.309564 5.209342 4.270336 2.794484 29 C 6.492521 5.521934 4.950982 3.765556 2.422122 30 C 5.132722 4.136992 3.768953 2.486386 1.400046 31 C 8.830083 7.727742 6.620678 5.705772 4.229935 32 H 6.294361 7.318641 9.048296 9.453453 10.878778 33 H 5.001509 6.454876 8.791563 8.601688 9.777622 34 H 2.953009 3.062627 4.298876 4.663808 5.988748 35 H 4.927765 5.331547 6.761031 6.310077 6.976740 36 H 1.085130 2.130277 4.480416 3.913967 4.952895 37 H 4.931739 3.482765 1.080095 2.211485 2.943697 38 H 6.289419 4.841106 2.736618 2.738292 2.162814 39 H 8.220978 6.865518 5.070313 4.653185 3.404455 40 H 6.953199 6.157501 5.890414 4.632891 3.404763 41 H 4.484021 3.744256 4.036212 2.679337 2.147717 42 H 2.759071 4.154198 6.485948 6.218805 7.372213 43 H 3.083868 4.120959 6.096747 6.160530 7.452096 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788401 2.425788 1.399084 0.000000 30 C 2.413172 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454026 1.435451 2.454276 3.720590 32 H 11.912293 13.227483 13.598023 12.712905 11.340524 33 H 11.050173 12.174372 12.167311 11.030925 9.782918 34 H 6.959355 8.218980 8.623021 7.871942 6.546707 35 H 8.154112 8.974141 8.767745 7.692857 6.724622 36 H 6.256178 7.326056 7.327217 6.256870 4.968961 37 H 2.921849 4.252302 5.282862 5.304626 4.305255 38 H 1.084246 2.131029 3.384525 3.872488 3.402052 39 H 2.146627 1.083921 2.157517 3.407780 3.871986 40 H 3.872442 3.407944 2.156920 1.084046 2.147469 41 H 3.392709 3.871350 3.392072 2.144442 1.083302 42 H 8.614293 9.736405 9.782527 8.714610 7.446493 43 H 8.520899 9.749077 10.031975 9.148701 7.830714 31 32 33 34 35 31 C 0.000000 32 H 15.005719 0.000000 33 H 13.456054 4.167121 0.000000 34 H 10.009952 5.501952 6.079219 0.000000 35 H 9.870755 7.869022 6.989403 4.191383 0.000000 36 H 8.645472 6.864011 4.862362 3.962458 5.183483 37 H 6.622745 9.745150 9.770008 5.003810 7.564323 38 H 4.583036 11.781235 11.258082 6.901439 8.593740 39 H 2.675863 14.044903 13.147337 9.022830 9.925759 40 H 2.676413 13.174780 11.215995 8.454758 7.784282 41 H 4.595971 10.705869 8.910018 6.112187 5.971597 42 H 11.091402 5.195895 2.573448 4.785729 6.274779 43 H 11.396952 4.810535 3.531347 4.753229 7.328247 36 37 38 39 40 36 H 0.000000 37 H 5.552355 0.000000 38 H 6.593902 2.277470 0.000000 39 H 8.315467 4.705092 2.453573 0.000000 40 H 6.587579 6.322488 4.956500 4.303143 0.000000 41 H 4.190802 4.777824 4.296347 4.955259 2.475177 42 H 2.491870 7.491268 8.826991 10.691399 8.993445 43 H 3.229303 6.972488 8.523811 10.600531 9.605767 41 42 43 41 H 0.000000 42 H 6.653159 0.000000 43 H 7.231276 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257613 0.0643188 0.0619430 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4082519752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3741089837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1204 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2449 1996. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452172 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004846 -0.000006361 0.000027116 2 9 0.000003530 -0.000000498 0.000000817 3 9 -0.000003924 -0.000000037 0.000000083 4 8 0.000000844 0.000000753 0.000003230 5 1 -0.000000030 0.000000018 -0.000002449 6 7 0.000000104 0.000002306 0.000001023 7 7 -0.000004616 0.000003524 0.000000716 8 7 -0.000000805 0.000000070 0.000001067 9 7 -0.000004270 0.000011592 -0.000002558 10 7 0.009148831 -0.013150961 -0.029209102 11 6 0.000000241 0.000001243 0.000000170 12 6 0.000004470 0.000000483 -0.000000453 13 6 0.000003790 -0.000000683 0.000003025 14 6 -0.000011131 -0.000000611 -0.000015191 15 6 0.000001163 0.000005381 0.000016486 16 6 -0.000002504 -0.000002606 -0.000001715 17 6 -0.000002242 -0.000004327 -0.000002739 18 6 -0.000000762 0.000002695 -0.000000005 19 6 -0.000001658 -0.000006939 -0.000001374 20 6 0.000000988 0.000009321 -0.000001317 21 6 0.000008422 -0.000003659 0.000001859 22 6 -0.000007037 0.000023930 0.000022129 23 6 -0.000005813 -0.000018215 -0.000009559 24 6 0.000010156 0.000022313 0.000009832 25 6 0.000018080 -0.000033897 -0.000074675 26 6 -0.000045306 -0.000005181 0.000129886 27 6 -0.000043328 -0.000357563 -0.000053919 28 6 -0.000227391 0.000319368 0.000721550 29 6 0.000141498 0.000218724 -0.000256331 30 6 -0.000023038 0.000097036 0.000088394 31 6 -0.008954725 0.012866191 0.028584603 32 1 0.000000970 0.000001400 -0.000000029 33 1 -0.000000597 0.000002293 -0.000000117 34 1 -0.000000978 -0.000000254 0.000001918 35 1 -0.000001105 -0.000001948 0.000001554 36 1 0.000005606 -0.000006130 0.000002746 37 1 -0.000000215 -0.000003986 -0.000000855 38 1 -0.000002224 0.000008776 0.000016399 39 1 0.000005795 0.000001812 -0.000010079 40 1 -0.000001828 -0.000011597 -0.000005239 41 1 -0.000003713 0.000006094 0.000013087 42 1 -0.000004581 0.000004050 -0.000002108 43 1 0.000004177 0.000006078 0.000002124 ------------------------------------------------------------------- Cartesian Forces: Max 0.029209102 RMS 0.004104843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313561 RMS 0.002169244 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 -- RFO/linear search Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329772 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99866 -0.00001 0.00000 -0.00001 -0.00001 2.99865 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A7 2.27727 0.00000 0.00000 0.00000 0.00000 2.27727 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A25 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16539 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A30 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12869 -0.00001 0.00000 -0.00001 -0.00001 2.12868 A47 1.92577 0.00000 0.00000 0.00000 0.00000 1.92577 A48 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A49 1.99233 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19520 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09573 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13234 -0.00000 0.00000 -0.00000 -0.00000 3.13234 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12360 -0.00000 0.00000 -0.00000 -0.00000 3.12360 D5 -0.84857 -0.00000 0.00000 -0.00000 -0.00000 -0.84857 D6 1.67865 0.00000 0.00000 0.00000 0.00000 1.67865 D7 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90056 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84237 0.00000 0.00000 0.00001 0.00001 -0.84236 D21 -2.99681 0.00000 0.00000 0.00001 0.00001 -2.99681 D22 1.21346 0.00000 0.00000 0.00001 0.00001 1.21347 D23 2.27023 0.00000 0.00000 0.00001 0.00001 2.27024 D24 0.11579 0.00000 0.00000 0.00001 0.00001 0.11580 D25 -1.95712 0.00000 0.00000 0.00000 0.00000 -1.95711 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D30 1.17845 -0.00000 0.00000 -0.00000 -0.00000 1.17845 D31 -1.30557 -0.00000 0.00000 -0.00000 -0.00000 -1.30557 D32 -2.61152 -0.00000 0.00000 -0.00000 -0.00000 -2.61152 D33 -2.99305 -0.00000 0.00000 -0.00000 -0.00000 -2.99305 D34 0.80611 -0.00000 0.00000 -0.00000 -0.00000 0.80611 D35 -0.49983 -0.00000 0.00000 -0.00000 -0.00000 -0.49984 D36 -0.89596 -0.00000 0.00000 -0.00000 -0.00000 -0.89596 D37 2.90321 -0.00000 0.00000 -0.00000 -0.00000 2.90320 D38 1.59726 -0.00000 0.00000 -0.00000 -0.00000 1.59726 D39 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D40 -2.58405 -0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44143 0.00000 0.00000 0.00000 0.00000 2.44143 D42 -0.10975 0.00000 0.00000 0.00000 0.00000 -0.10975 D43 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D44 2.67900 -0.00000 0.00000 -0.00000 -0.00000 2.67900 D45 -2.39982 -0.00000 0.00000 -0.00000 -0.00000 -2.39982 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87282 -0.00000 0.00000 -0.00000 -0.00000 -2.87282 D48 0.28481 0.00000 0.00000 0.00000 0.00000 0.28481 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90597 0.00000 0.00000 0.00000 0.00000 2.90597 D51 2.31285 0.00000 0.00000 0.00000 0.00000 2.31285 D52 -0.81270 0.00000 0.00000 0.00000 0.00000 -0.81270 D53 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01614 D54 3.06250 -0.00000 0.00000 -0.00000 -0.00000 3.06250 D55 -2.55515 0.00000 0.00000 0.00000 0.00000 -2.55515 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28067 0.00000 0.00000 0.00001 0.00001 2.28068 D62 -0.05608 0.00000 0.00000 0.00000 0.00000 -0.05608 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D66 2.91804 -0.00000 0.00000 -0.00000 -0.00000 2.91804 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45770 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49319 0.00000 0.00000 0.00000 0.00000 -2.49319 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71496 D73 2.79695 -0.00000 0.00000 -0.00000 -0.00000 2.79695 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05405 0.00001 0.00000 0.00002 0.00002 -0.05404 D76 3.07090 0.00001 0.00000 0.00002 0.00002 3.07092 D77 1.28321 0.00001 0.00000 0.00001 0.00001 1.28322 D78 -1.87502 0.00001 0.00000 0.00001 0.00001 -1.87501 D79 -2.67176 0.00001 0.00000 0.00001 0.00001 -2.67175 D80 0.45319 0.00001 0.00000 0.00001 0.00001 0.45321 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D83 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D84 0.00914 -0.00000 0.00000 -0.00000 -0.00000 0.00914 D85 -2.95851 0.00001 0.00000 0.00001 0.00001 -2.95850 D86 0.18369 0.00001 0.00000 0.00001 0.00001 0.18370 D87 0.19329 0.00001 0.00000 0.00001 0.00001 0.19330 D88 -2.94769 0.00001 0.00000 0.00001 0.00001 -2.94768 D89 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D90 0.02128 0.00000 0.00000 0.00000 0.00000 0.02128 D91 0.00877 0.00000 0.00000 0.00000 0.00000 0.00878 D92 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12092 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00682 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00135 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044209 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725039 5.242247 7.314008 2 9 0 -1.080018 8.010219 3.879231 3 9 0 3.941811 9.709635 4.072334 4 8 0 3.115148 5.632669 4.851607 5 1 0 3.283964 5.417983 3.912485 6 7 0 5.203868 7.490329 0.929161 7 7 0 4.350237 6.050468 2.435696 8 7 0 4.956993 7.086074 3.063667 9 7 0 2.066673 7.505275 8.474797 10 7 0 -0.532154 9.406120 15.366054 11 6 0 4.522307 6.341884 1.158875 12 6 0 5.454903 7.931772 2.151070 13 6 0 4.960995 7.155199 4.514944 14 6 0 3.562945 6.916668 5.055692 15 6 0 2.448900 8.029992 4.955354 16 6 0 1.092588 7.556854 4.615713 17 6 0 0.153287 8.430934 4.205414 18 6 0 0.393753 9.849839 4.344466 19 6 0 1.682972 10.263429 4.327737 20 6 0 2.691242 9.393853 4.472401 21 6 0 3.118211 7.538573 6.307582 22 6 0 2.337062 6.872442 7.369908 23 6 0 1.065296 5.466497 8.880103 24 6 0 1.345227 6.720998 9.346982 25 6 0 0.942675 7.282416 10.651256 26 6 0 0.402659 6.472251 11.658203 27 6 0 0.018763 7.014470 12.873941 28 6 0 0.177257 8.386683 13.101429 29 6 0 0.722176 9.205988 12.106540 30 6 0 1.100389 8.652368 10.893538 31 6 0 -0.216769 8.953007 14.359569 32 1 0 4.143261 5.702733 0.374820 33 1 0 5.979694 8.837087 2.416447 34 1 0 0.857048 6.505330 4.713907 35 1 0 -0.447423 10.487250 4.612180 36 1 0 3.762920 8.312003 6.712135 37 1 0 0.507372 4.674387 9.357483 38 1 0 0.287788 5.405323 11.503158 39 1 0 -0.397136 6.379931 13.648056 40 1 0 0.845553 10.268118 12.284848 41 1 0 1.522597 9.280658 10.118602 42 1 0 5.360774 8.121045 4.809540 43 1 0 5.604150 6.364993 4.910065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227591 0.000000 3 F 5.948116 5.305099 0.000000 4 O 2.854514 4.919113 4.232292 0.000000 5 H 3.745863 5.075936 4.344721 0.978028 0.000000 6 N 7.610676 6.961351 4.049401 4.816558 4.108633 7 N 5.598465 5.950805 4.029256 2.745292 1.928180 8 N 5.648948 6.161549 2.988490 2.949832 2.510387 9 N 2.566211 5.592482 5.268493 4.211111 5.162681 10 N 9.341745 11.584291 12.151403 11.751398 12.714254 11 C 6.849786 6.447458 4.490765 4.014891 3.157444 12 C 6.913853 6.760021 3.023491 4.248909 3.759614 13 C 4.686743 6.134250 2.785638 2.416318 2.488637 14 C 3.358806 4.912944 2.985163 1.375073 1.905469 15 C 3.722734 3.689402 2.414479 2.490343 2.933854 16 C 3.610844 2.338410 3.612174 2.801586 3.141883 17 C 4.722445 1.343294 4.000713 4.125588 4.354862 18 C 5.640958 2.402633 3.561240 5.044572 5.308604 19 C 5.842246 3.593358 2.339716 4.875398 5.119956 20 C 5.122900 4.060627 1.350443 3.803945 4.058617 21 C 2.868263 4.872829 3.223067 2.398404 3.203259 22 C 1.742192 5.015555 4.636688 2.912781 3.868572 23 C 1.714118 6.006797 7.028029 4.523083 5.440778 24 C 2.542428 6.118840 6.595158 4.952320 5.915261 25 C 3.988936 7.105020 7.626823 6.409153 7.373520 26 C 4.704639 8.066975 8.975058 7.375110 8.331240 27 C 6.079885 9.116120 10.006124 8.709467 9.670471 28 C 6.765896 9.315117 9.871506 9.180162 10.144038 29 C 6.299630 8.506843 8.669959 8.433800 9.383725 30 C 4.983186 7.373400 7.464604 7.048600 7.997772 31 C 8.196358 10.558007 11.121757 10.607905 11.571218 32 H 7.362892 6.699853 5.455956 4.593859 3.651649 33 H 7.416944 7.256926 2.766996 4.940032 4.603842 34 H 3.018164 2.591061 4.493879 2.424771 2.777503 35 H 6.287251 2.659525 4.490155 6.026292 6.333268 36 H 3.733444 5.618760 2.992312 3.325658 4.054971 37 H 2.445602 6.607482 8.067335 5.293555 6.157143 38 H 4.431846 8.171942 9.332530 7.231098 8.160610 39 H 6.776291 9.927442 11.027595 9.501161 10.452617 40 H 7.123351 8.914052 8.794550 9.049394 9.978283 41 H 4.920924 6.878762 6.526406 6.601915 7.519214 42 H 5.270523 6.508575 2.254006 3.352107 3.524826 43 H 4.699681 6.960423 3.827766 2.595159 2.697269 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171831 6.618298 6.148983 0.000000 10 N 15.652350 14.222950 13.669750 7.606349 0.000000 11 C 1.355072 1.320910 2.090695 7.804250 15.387692 12 C 1.323236 2.200138 1.340132 7.186899 14.582673 13 C 3.609590 2.432433 1.452928 4.917325 12.368828 14 C 4.477719 2.869583 2.437258 3.778302 11.369731 15 C 4.908290 3.725892 3.280242 3.578813 10.916185 16 C 5.522473 4.199280 4.190955 3.980456 11.028572 17 C 6.093187 5.139349 5.117403 4.769226 11.224113 18 C 6.353644 5.807959 5.486528 5.035402 11.069309 19 C 5.624687 5.333213 4.734201 4.995271 11.290979 20 C 4.742493 4.251901 3.527605 4.469449 11.360550 21 C 5.768856 4.327106 3.756175 2.409079 9.943280 22 C 7.076975 5.392120 5.045134 1.301678 8.865116 23 C 9.189186 7.256875 7.183262 2.307302 7.755001 24 C 9.291968 7.566080 7.256595 1.377056 6.853005 25 C 10.616973 8.979121 8.586315 2.459678 5.377226 26 C 11.798323 10.040713 9.746014 3.737668 4.819712 27 C 13.030331 11.342307 10.983292 4.877223 3.497732 28 C 13.199787 11.688863 11.193485 5.074692 2.582836 29 C 12.163998 10.800248 10.207902 4.229617 3.498260 30 C 10.838712 9.426902 8.867555 2.846021 4.820450 31 C 14.556736 13.094313 12.563862 6.476155 1.147951 32 H 2.151204 2.100230 3.131404 8.554004 16.134177 33 H 2.151205 3.228118 2.128581 7.334102 14.505870 34 H 5.847167 4.195177 4.457589 4.075214 11.127116 35 H 7.381277 6.887645 6.570662 5.489322 10.808415 36 H 6.016167 4.873132 4.029892 2.575856 9.722914 37 H 10.051030 8.035692 8.076353 3.350296 7.718344 38 H 11.845864 9.956835 9.790372 4.092090 5.621445 39 H 13.941826 12.180440 11.882534 5.839467 3.482466 40 H 12.476484 11.272852 10.585817 4.862194 3.483525 41 H 10.059963 8.800950 8.147600 2.479940 5.636798 42 H 3.934433 3.308113 2.069366 4.966325 12.158043 43 H 4.156225 2.791725 2.085175 5.149883 12.499215 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480967 2.536713 0.000000 14 C 4.054125 3.612031 1.517844 0.000000 15 C 4.643487 4.112142 2.696265 1.578181 0.000000 16 C 5.018850 5.024423 3.890508 2.589610 1.476074 17 C 5.721351 5.707594 4.983710 3.826453 2.448060 18 C 6.284798 5.839966 5.305642 4.376426 2.812233 19 C 5.786365 4.939835 4.521235 3.907047 2.443110 20 C 4.862795 3.894109 3.188284 2.690081 1.467000 21 C 5.469253 4.784488 2.599303 1.466895 1.586818 22 C 6.605582 6.170849 3.887903 2.619225 2.680019 23 C 8.504974 8.403934 6.089564 4.792428 4.887691 24 C 8.791055 8.374757 6.050694 4.834432 4.713593 25 C 10.188409 9.645467 7.336035 6.189502 5.938930 26 C 11.279379 10.864666 8.501235 7.333354 7.179265 27 C 12.568892 12.057074 9.711760 8.584627 8.345111 28 C 12.871879 12.164327 9.905979 8.851990 8.464404 29 C 11.937146 11.096564 8.933401 7.938855 7.450102 30 C 10.574096 9.793457 7.604752 6.569420 6.121100 31 C 14.266574 13.500305 11.267563 10.246709 9.818198 32 H 1.080246 3.137529 4.463068 4.870417 5.410017 33 H 3.151429 1.079548 2.875792 4.061317 4.423116 34 H 5.108727 5.453727 4.159843 2.758241 2.217404 35 H 7.335366 6.886580 6.353188 5.387839 3.813734 36 H 5.941105 4.879621 2.757032 2.175029 2.211891 37 H 9.279947 9.328505 7.031314 5.733216 5.865864 38 H 11.216616 10.979233 8.586970 7.387871 7.377874 39 H 13.423189 12.993662 10.617172 9.476236 9.294391 40 H 12.358039 11.375328 9.327301 8.418856 7.829523 41 H 9.895017 8.986885 6.909496 5.948490 5.392712 42 H 4.146781 2.666860 1.086033 2.177913 2.916944 43 H 3.904145 3.176339 1.092793 2.119451 3.567896 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412411 1.445839 0.000000 19 C 2.785144 2.390174 1.354039 0.000000 20 C 2.439425 2.727583 2.345793 1.339290 0.000000 21 C 2.639299 3.742485 4.076573 3.661220 2.644287 22 C 3.098826 4.148710 4.668473 4.602328 3.857266 23 C 4.749248 5.610024 6.343237 6.641995 6.123369 24 C 4.811173 5.548002 5.976631 6.152699 5.719916 25 C 6.043639 6.594779 6.831441 7.030033 6.759726 26 C 7.158843 7.709909 8.055988 8.351524 8.087590 27 C 8.345395 8.784523 8.996215 9.293165 9.131784 28 C 8.575187 8.896158 8.880997 9.097638 9.044038 29 C 7.679150 7.959406 7.795653 7.908924 7.886228 30 C 6.372699 6.758479 6.695044 6.785621 6.656696 31 C 9.930075 10.174299 10.073695 10.293875 10.315374 32 H 5.543423 6.167368 6.856776 6.517555 5.702885 33 H 5.509952 6.108386 5.995470 4.914194 3.918017 34 H 1.082046 2.112297 3.396597 3.867115 3.430183 35 H 3.310418 2.180538 1.088826 2.160922 3.326600 36 H 3.477917 4.396276 4.395689 3.717472 2.708376 37 H 5.579917 6.385988 7.206147 7.610372 7.134891 38 H 7.260419 7.901233 8.426851 8.776923 8.433059 39 H 9.229715 9.678485 9.961052 10.309061 10.139746 40 H 8.138035 8.314550 7.964217 8.001057 8.074976 41 H 5.782577 6.128853 5.910914 5.875855 5.766986 42 H 4.309674 5.251563 5.279803 4.283476 2.976592 43 H 4.675614 5.871674 6.293829 5.559905 4.224994 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612458 2.217091 1.367520 0.000000 25 C 4.864780 3.588822 2.539603 1.475931 0.000000 26 C 6.094294 4.721393 3.027948 2.508397 1.400688 27 C 7.279996 5.974033 4.409331 3.779560 2.421928 28 C 7.451501 6.309360 5.209194 4.270192 2.794390 29 C 6.492240 5.521683 4.950901 3.765439 2.422107 30 C 5.132557 4.136842 3.768942 2.486357 1.400123 31 C 8.829338 7.726976 6.619969 5.705061 4.229275 32 H 6.294338 7.318594 9.048177 9.453335 10.878616 33 H 5.001514 6.454871 8.791531 8.601652 9.777558 34 H 2.953007 3.062605 4.298805 4.663712 5.988598 35 H 4.927761 5.331534 6.761024 6.310040 6.976659 36 H 1.085129 2.130274 4.480419 3.913943 4.952828 37 H 4.931728 3.482767 1.080097 2.211499 2.943663 38 H 6.289361 4.841045 2.736545 2.738297 2.162889 39 H 8.220869 6.865388 5.070153 4.653106 3.404465 40 H 6.952921 6.157260 5.890343 4.632796 3.404772 41 H 4.483829 3.744086 4.036190 2.679313 2.147790 42 H 2.759074 4.154194 6.485926 6.218772 7.372147 43 H 3.083867 4.120946 6.096695 6.160470 7.451999 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788623 2.426200 1.399286 0.000000 30 C 2.413391 2.788301 2.407809 1.385971 0.000000 31 C 3.719572 2.453669 1.434885 2.453926 3.720035 32 H 11.912136 13.227251 13.597770 12.712587 11.340319 33 H 11.050150 12.174309 12.167168 11.030661 9.782781 34 H 6.959225 8.218765 8.622768 7.871643 6.546512 35 H 8.154097 8.974087 8.767552 7.692531 6.724431 36 H 6.256167 7.325992 7.327048 6.256592 4.968807 37 H 2.921745 4.252083 5.282731 5.304608 4.305284 38 H 1.084236 2.130909 3.384552 3.872701 3.402243 39 H 2.146558 1.083912 2.157726 3.408185 3.872199 40 H 3.872654 3.408348 2.157133 1.084037 2.147402 41 H 3.392902 3.871565 3.392107 2.144329 1.083297 42 H 8.614269 9.736332 9.782374 8.714351 7.446356 43 H 8.520820 9.748933 10.031791 9.148452 7.830574 31 32 33 34 35 31 C 0.000000 32 H 15.004910 0.000000 33 H 13.455398 4.167122 0.000000 34 H 10.009145 5.501912 6.079220 0.000000 35 H 9.870091 7.869003 6.989429 4.191382 0.000000 36 H 8.644770 6.864001 4.862379 3.962458 5.183483 37 H 6.622072 9.745020 9.769972 5.003741 7.564318 38 H 4.582545 11.781045 11.258024 6.901304 8.593724 39 H 2.675725 14.044664 13.147266 9.022623 9.925707 40 H 2.676287 13.174460 11.215730 8.454458 7.783935 41 H 4.595492 10.705640 8.909863 6.111966 5.971392 42 H 11.090726 5.195894 2.573454 4.785732 6.274793 43 H 11.396229 4.810534 3.531347 4.753225 7.328252 36 37 38 39 40 36 H 0.000000 37 H 5.552360 0.000000 38 H 6.593878 2.277368 0.000000 39 H 8.315405 4.704895 2.453481 0.000000 40 H 6.587302 6.322473 4.956704 4.303558 0.000000 41 H 4.190628 4.777836 4.296506 4.955466 2.475093 42 H 2.491881 7.491245 8.826939 10.691323 8.993185 43 H 3.229308 6.972433 8.523704 10.600384 9.605522 41 42 43 41 H 0.000000 42 H 6.653003 0.000000 43 H 7.231116 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258438 0.0643759 0.0619955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2800544477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2459012110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2317 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3251. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2746 1276. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464442 A.U. after 11 cycles NFock= 11 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 0.000022331 -0.000000624 -0.000017569 2 9 -0.000003566 -0.000002768 -0.000001319 3 9 0.000000959 0.000001902 -0.000000746 4 8 0.000005259 -0.000000562 -0.000005576 5 1 -0.000000220 0.000002598 0.000001248 6 7 -0.000000466 0.000001917 -0.000001045 7 7 -0.000002784 0.000004904 -0.000001343 8 7 0.000001281 0.000000041 -0.000001032 9 7 -0.000003738 -0.000007338 -0.000001421 10 7 -0.008298032 0.011922892 0.026485589 11 6 0.000000810 0.000002006 -0.000000400 12 6 0.000003719 -0.000001106 0.000000731 13 6 0.000000029 -0.000000172 0.000003437 14 6 -0.000009551 -0.000000401 -0.000006640 15 6 -0.000002924 0.000014907 0.000005737 16 6 0.000003600 -0.000000870 -0.000002405 17 6 0.000002282 0.000001645 0.000000083 18 6 -0.000002712 -0.000003101 -0.000000389 19 6 -0.000001865 0.000004381 -0.000000856 20 6 -0.000002494 -0.000007389 0.000000328 21 6 0.000009955 -0.000010946 0.000000499 22 6 -0.000002591 -0.000015243 -0.000022706 23 6 -0.000001841 0.000018649 0.000003898 24 6 -0.000004217 -0.000023199 -0.000007039 25 6 -0.000019152 0.000030166 0.000066367 26 6 0.000054378 -0.000000069 -0.000113034 27 6 0.000038552 0.000321753 0.000048324 28 6 0.000205873 -0.000292469 -0.000654105 29 6 -0.000129341 -0.000200350 0.000232787 30 6 0.000006773 -0.000087061 -0.000085099 31 6 0.008119149 -0.011671550 -0.025918834 32 1 0.000000980 0.000001399 -0.000000192 33 1 -0.000000661 0.000002294 0.000000064 34 1 0.000000219 -0.000000051 0.000004226 35 1 -0.000001904 -0.000001199 0.000000679 36 1 0.000006662 -0.000004404 -0.000000030 37 1 0.000001153 0.000002702 -0.000000223 38 1 0.000006750 -0.000010763 -0.000014420 39 1 -0.000003257 -0.000005046 0.000009328 40 1 -0.000001397 0.000008669 0.000004954 41 1 0.000002745 -0.000006748 -0.000011322 42 1 -0.000005001 0.000004773 -0.000002312 43 1 0.000004255 0.000005831 0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.026485589 RMS 0.003722179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207997 RMS 0.001967022 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 -- RFO/linear search Update second derivatives using D2CorX and points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329688 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77203 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77222 R25 2.99865 0.00000 0.00000 0.00001 0.00001 2.99866 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A7 2.27727 -0.00000 0.00000 -0.00000 -0.00000 2.27727 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16539 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A30 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02664 A46 2.12868 0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92577 -0.00000 0.00000 -0.00000 -0.00000 1.92577 A48 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19520 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99701 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10749 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13234 -0.00000 0.00000 -0.00000 -0.00000 3.13234 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12360 -0.00000 0.00000 -0.00000 -0.00000 3.12360 D5 -0.84857 -0.00000 0.00000 -0.00000 -0.00000 -0.84857 D6 1.67865 -0.00000 0.00000 -0.00000 -0.00000 1.67865 D7 2.90056 0.00000 0.00000 0.00000 0.00000 2.90056 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11914 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84236 0.00000 0.00000 0.00000 0.00000 -0.84236 D21 -2.99681 0.00000 0.00000 0.00001 0.00001 -2.99680 D22 1.21347 0.00000 0.00000 0.00001 0.00001 1.21348 D23 2.27024 0.00000 0.00000 0.00000 0.00000 2.27025 D24 0.11580 0.00000 0.00000 0.00001 0.00001 0.11580 D25 -1.95711 0.00000 0.00000 0.00001 0.00001 -1.95711 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D30 1.17845 -0.00000 0.00000 -0.00000 -0.00000 1.17845 D31 -1.30557 -0.00000 0.00000 -0.00000 -0.00000 -1.30557 D32 -2.61152 -0.00000 0.00000 -0.00000 -0.00000 -2.61152 D33 -2.99305 -0.00000 0.00000 -0.00000 -0.00000 -2.99305 D34 0.80611 -0.00000 0.00000 -0.00000 -0.00000 0.80611 D35 -0.49984 -0.00000 0.00000 -0.00000 -0.00000 -0.49984 D36 -0.89596 -0.00000 0.00000 -0.00000 -0.00000 -0.89596 D37 2.90320 -0.00000 0.00000 -0.00000 -0.00000 2.90320 D38 1.59726 -0.00000 0.00000 -0.00000 -0.00000 1.59726 D39 -0.03286 0.00000 0.00000 0.00001 0.00001 -0.03286 D40 -2.58405 0.00000 0.00000 0.00001 0.00001 -2.58404 D41 2.44143 0.00000 0.00000 0.00000 0.00000 2.44144 D42 -0.10975 0.00000 0.00000 0.00001 0.00001 -0.10974 D43 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D44 2.67900 -0.00000 0.00000 -0.00000 -0.00000 2.67900 D45 -2.39982 -0.00000 0.00000 -0.00000 -0.00000 -2.39983 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87282 0.00000 0.00000 0.00000 0.00000 -2.87282 D48 0.28481 0.00000 0.00000 0.00001 0.00001 0.28482 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90597 0.00000 0.00000 0.00000 0.00000 2.90597 D51 2.31285 0.00000 0.00000 0.00000 0.00000 2.31285 D52 -0.81270 0.00000 0.00000 0.00000 0.00000 -0.81270 D53 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D54 3.06250 -0.00000 0.00000 -0.00000 -0.00000 3.06250 D55 -2.55515 0.00000 0.00000 0.00000 0.00000 -2.55515 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28068 -0.00000 0.00000 -0.00000 -0.00000 2.28068 D62 -0.05608 0.00000 0.00000 0.00000 0.00000 -0.05608 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D66 2.91804 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49319 0.00000 0.00000 0.00000 0.00000 -2.49319 D71 -0.24880 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71496 D73 2.79695 -0.00000 0.00000 -0.00000 -0.00000 2.79695 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05404 0.00001 0.00000 0.00001 0.00001 -0.05403 D76 3.07092 0.00001 0.00000 0.00001 0.00001 3.07093 D77 1.28322 0.00001 0.00000 0.00002 0.00002 1.28324 D78 -1.87501 0.00001 0.00000 0.00002 0.00002 -1.87499 D79 -2.67175 0.00001 0.00000 0.00001 0.00001 -2.67174 D80 0.45321 0.00001 0.00000 0.00001 0.00001 0.45322 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D83 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D84 0.00914 0.00000 0.00000 0.00000 0.00000 0.00914 D85 -2.95850 0.00001 0.00000 0.00002 0.00002 -2.95848 D86 0.18370 0.00001 0.00000 0.00002 0.00002 0.18372 D87 0.19330 0.00001 0.00000 0.00002 0.00002 0.19332 D88 -2.94768 0.00001 0.00000 0.00002 0.00002 -2.94767 D89 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D90 0.02128 0.00000 0.00000 0.00000 0.00000 0.02128 D91 0.00878 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D92 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12092 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725226 5.241916 7.313276 2 9 0 -1.079829 8.010135 3.878629 3 9 0 3.942008 9.709525 4.071876 4 8 0 3.115349 5.632511 4.850838 5 1 0 3.284171 5.417903 3.911700 6 7 0 5.204111 7.490504 0.928549 7 7 0 4.350463 6.050515 2.434951 8 7 0 4.957204 7.086071 3.063019 9 7 0 2.066842 7.504875 8.474193 10 7 0 -0.539459 9.416054 15.389421 11 6 0 4.522552 6.342038 1.158157 12 6 0 5.455126 7.931846 2.150499 13 6 0 4.961186 7.155081 4.514304 14 6 0 3.563134 6.916496 5.055026 15 6 0 2.449086 8.029823 4.954768 16 6 0 1.092778 7.556714 4.615088 17 6 0 0.153478 8.430826 4.204848 18 6 0 0.393945 9.849719 4.344003 19 6 0 1.683166 10.263309 4.327310 20 6 0 2.691434 9.393716 4.471916 21 6 0 3.118394 7.538303 6.306965 22 6 0 2.337242 6.872098 7.369251 23 6 0 1.065478 5.466101 8.879406 24 6 0 1.345392 6.720570 9.346369 25 6 0 0.942825 7.281937 10.650717 26 6 0 0.402857 6.471813 11.657613 27 6 0 0.018956 7.014082 12.873446 28 6 0 0.177373 8.386085 13.101040 29 6 0 0.722195 9.205289 12.106298 30 6 0 1.100470 8.651795 10.893140 31 6 0 -0.216810 8.952555 14.359710 32 1 0 4.143521 5.702950 0.374043 33 1 0 5.979909 8.837141 2.415960 34 1 0 0.857237 6.505183 4.713207 35 1 0 -0.447231 10.487112 4.611761 36 1 0 3.763103 8.311704 6.711574 37 1 0 0.507556 4.673966 9.356743 38 1 0 0.287993 5.404879 11.502546 39 1 0 -0.396929 6.379499 13.647545 40 1 0 0.845544 10.267418 12.284685 41 1 0 1.522657 9.280180 10.118263 42 1 0 5.360952 8.120909 4.808978 43 1 0 5.604345 6.364850 4.909369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227635 0.000000 3 F 5.948136 5.305103 0.000000 4 O 2.854577 4.919126 4.232279 0.000000 5 H 3.745931 5.075948 4.344700 0.978027 0.000000 6 N 7.610751 6.961386 4.049379 4.816577 4.108654 7 N 5.598550 5.950831 4.029232 2.745313 1.928202 8 N 5.649007 6.161565 2.988465 2.949841 2.510395 9 N 2.566205 5.592498 5.268503 4.211154 5.162720 10 N 9.368903 11.608916 12.176062 11.778564 12.741406 11 C 6.849876 6.447495 4.490742 4.014915 3.157469 12 C 6.913909 6.760044 3.023468 4.248921 3.759625 13 C 4.686778 6.134253 2.785614 2.416318 2.488634 14 C 3.358842 4.912948 2.985152 1.375073 1.905465 15 C 3.722763 3.689404 2.414479 2.490345 2.933851 16 C 3.610886 2.338414 3.612172 2.801595 3.141890 17 C 4.722484 1.343297 4.000713 4.125597 4.354868 18 C 5.640987 2.402635 3.561243 5.044578 5.308604 19 C 5.842272 3.593362 2.339720 4.875400 5.119951 20 C 5.122922 4.060629 1.350445 3.803939 4.058604 21 C 2.868270 4.872834 3.223067 2.398408 3.203259 22 C 1.742179 5.015570 4.636696 2.912805 3.868594 23 C 1.714143 6.006847 7.028044 4.523165 5.440866 24 C 2.542470 6.118892 6.595190 4.952415 5.915355 25 C 3.989029 7.105109 7.626888 6.409296 7.373661 26 C 4.704739 8.067055 8.975063 7.375245 8.331378 27 C 6.080084 9.116259 10.006167 8.709687 9.670693 28 C 6.766081 9.315297 9.871665 9.180398 10.144272 29 C 6.299798 8.507068 8.670258 8.434076 9.383999 30 C 4.983273 7.373519 7.464768 7.048775 7.997944 31 C 8.197108 10.558693 11.122423 10.608706 11.572016 32 H 7.362993 6.699897 5.455934 4.593886 3.651678 33 H 7.416985 7.256944 2.766976 4.940039 4.603849 34 H 3.018213 2.591066 4.493876 2.424783 2.777517 35 H 6.287276 2.659526 4.490160 6.026300 6.333271 36 H 3.733441 5.618764 2.992309 3.325658 4.054966 37 H 2.445617 6.607537 8.067349 5.293635 6.157234 38 H 4.431949 8.172049 9.332558 7.231250 8.160771 39 H 6.776474 9.927589 11.027641 9.501376 10.452839 40 H 7.123511 8.914267 8.794860 9.049667 9.978556 41 H 4.921032 6.878879 6.526591 6.602116 7.519411 42 H 5.270542 6.508570 2.253979 3.352106 3.524821 43 H 4.699714 6.960428 3.827742 2.595158 2.697269 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171867 6.618348 6.149016 0.000000 10 N 15.678430 14.249789 13.696069 7.633203 0.000000 11 C 1.355071 1.320910 2.090696 7.804300 15.414358 12 C 1.323236 2.200136 1.340132 7.186924 14.608456 13 C 3.609593 2.432438 1.452930 4.917348 12.395050 14 C 4.477734 2.869600 2.437268 3.778331 11.396437 15 C 4.908306 3.725905 3.280250 3.578832 10.942350 16 C 5.522502 4.199303 4.190969 3.980475 11.054754 17 C 6.093212 5.139367 5.117414 4.769240 11.249245 18 C 6.353654 5.807966 5.486529 5.035409 11.093267 19 C 5.624685 5.333210 4.734195 4.995278 11.314955 20 C 4.742491 4.251894 3.527596 4.469458 11.385564 21 C 5.768870 4.327124 3.756184 2.409099 9.969797 22 C 7.077006 5.392159 5.045158 1.301699 8.892145 23 C 9.189266 7.256973 7.183327 2.307276 7.781918 24 C 9.292050 7.566182 7.256670 1.377067 6.880173 25 C 10.617091 8.979266 8.586429 2.459751 5.404344 26 C 11.798415 10.040846 9.746099 3.737676 4.845917 27 C 13.030479 11.342513 10.983440 4.877309 3.522986 28 C 13.199989 11.689098 11.193690 5.074873 2.609861 29 C 12.164298 10.800550 10.208197 4.229855 3.523505 30 C 10.838890 9.427092 8.867732 2.846156 4.846649 31 C 14.557475 13.095102 12.564610 6.476894 1.174410 32 H 2.151204 2.100231 3.131405 8.554061 16.161034 33 H 2.151205 3.228117 2.128580 7.334113 14.530932 34 H 5.847206 4.195212 4.457610 4.075235 11.153720 35 H 7.381286 6.887653 6.570662 5.489325 10.831142 36 H 6.016166 4.873138 4.029889 2.575869 9.748675 37 H 10.051118 8.035797 8.076421 3.350270 7.744472 38 H 11.845989 9.956996 9.790482 4.092090 5.646416 39 H 13.941981 12.180649 11.882684 5.839538 3.503586 40 H 12.476786 11.273154 10.586116 4.862413 3.504631 41 H 10.060164 8.801165 8.147803 2.480083 5.661792 42 H 3.934430 3.308114 2.069365 4.966333 12.183515 43 H 4.156226 2.791733 2.085176 5.149908 12.525480 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480972 2.536713 0.000000 14 C 4.054143 3.612041 1.517844 0.000000 15 C 4.643505 4.112152 2.696262 1.578180 0.000000 16 C 5.018881 5.024441 3.890508 2.589611 1.476072 17 C 5.721378 5.707609 4.983707 3.826454 2.448060 18 C 6.284810 5.839970 5.305635 4.376426 2.812234 19 C 5.786365 4.939828 4.521223 3.907045 2.443112 20 C 4.862792 3.894103 3.188269 2.690074 1.466997 21 C 5.469272 4.784496 2.599303 1.466898 1.586821 22 C 6.605622 6.170870 3.887916 2.619241 2.680031 23 C 8.505076 8.403992 6.089607 4.792475 4.887722 24 C 8.791157 8.374821 6.050753 4.834500 4.713644 25 C 10.188551 9.645566 7.336136 6.189615 5.939023 26 C 11.279509 10.864729 8.501299 7.333434 7.179316 27 C 12.569090 12.057190 9.711889 8.584778 8.345222 28 C 12.872108 12.164512 9.906174 8.852198 8.464594 29 C 11.937450 11.096856 8.933687 7.939140 7.450386 30 C 10.574286 9.793626 7.604921 6.569593 6.121264 31 C 14.267353 13.501020 11.268300 10.247471 9.818929 32 H 1.080246 3.137528 4.463073 4.870436 5.410036 33 H 3.151428 1.079548 2.875790 4.061323 4.423122 34 H 5.108771 5.453753 4.159847 2.758243 2.217400 35 H 7.335378 6.886582 6.353181 5.387839 3.813735 36 H 5.941111 4.879614 2.757023 2.175027 2.211891 37 H 9.280058 9.328568 7.031356 5.733260 5.865893 38 H 11.216779 10.979326 8.587052 7.387966 7.377944 39 H 13.423394 12.993782 10.617298 9.476384 9.294501 40 H 12.358343 11.375626 9.327592 8.419142 7.829806 41 H 9.895229 8.987078 6.909695 5.948691 5.392898 42 H 4.146781 2.666856 1.086033 2.177911 2.916936 43 H 3.904151 3.176336 1.092793 2.119450 3.567892 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785145 2.390175 1.354040 0.000000 20 C 2.439421 2.727581 2.345795 1.339293 0.000000 21 C 2.639301 3.742488 4.076577 3.661225 2.644287 22 C 3.098839 4.148723 4.668485 4.602340 3.857274 23 C 4.749296 5.610064 6.343259 6.642011 6.123386 24 C 4.811233 5.548051 5.976662 6.152726 5.719949 25 C 6.043741 6.594865 6.831502 7.030089 6.759795 26 C 7.158921 7.709969 8.056005 8.351525 8.087604 27 C 8.345539 8.784637 8.996269 9.293197 9.131840 28 C 8.575383 8.896336 8.881150 9.097786 9.044202 29 C 7.679411 7.959657 7.795913 7.909205 7.886519 30 C 6.372848 6.758614 6.695177 6.785767 6.656855 31 C 9.930813 10.174995 10.074339 10.294514 10.316054 32 H 5.543460 6.167400 6.856792 6.517557 5.702884 33 H 5.509965 6.108396 5.995469 4.914185 3.918010 34 H 1.082046 2.112298 3.396597 3.867116 3.430178 35 H 3.310419 2.180537 1.088826 2.160924 3.326603 36 H 3.477916 4.396277 4.395691 3.717474 2.708374 37 H 5.579965 6.386031 7.206170 7.610388 7.134907 38 H 7.260519 7.901319 8.426895 8.776950 8.433095 39 H 9.229861 9.678606 9.961114 10.309100 10.139805 40 H 8.138290 8.314794 7.964474 8.001340 8.075272 41 H 5.782738 6.128991 5.911044 5.876005 5.767162 42 H 4.309667 5.251553 5.279787 4.283456 2.976572 43 H 4.675615 5.871674 6.293824 5.559894 4.224979 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889208 2.423794 0.000000 24 C 3.612506 2.217142 1.367516 0.000000 25 C 4.864875 3.588926 2.539655 1.475981 0.000000 26 C 6.094340 4.721453 3.028029 2.508407 1.400609 27 C 7.280110 5.974175 4.409514 3.779664 2.421942 28 C 7.451698 6.309564 5.209341 4.270336 2.794484 29 C 6.492525 5.521935 4.950980 3.765556 2.422122 30 C 5.132726 4.136993 3.768951 2.486386 1.400046 31 C 8.830085 7.727742 6.620677 5.705771 4.229934 32 H 6.294360 7.318640 9.048295 9.453449 10.878773 33 H 5.001516 6.454883 8.791568 8.601696 9.777633 34 H 2.953004 3.062615 4.298868 4.663783 5.988714 35 H 4.927766 5.331545 6.761038 6.310059 6.976704 36 H 1.085130 2.130278 4.480416 3.913971 4.952902 37 H 4.931739 3.482766 1.080095 2.211485 2.943695 38 H 6.289414 4.841102 2.736621 2.738291 2.162814 39 H 8.220975 6.865516 5.070314 4.653185 3.404454 40 H 6.953205 6.157504 5.890411 4.632891 3.404763 41 H 4.484028 3.744259 4.036208 2.679337 2.147717 42 H 2.759069 4.154197 6.485946 6.218809 7.372221 43 H 3.083864 4.120956 6.096741 6.160533 7.452106 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788401 2.425788 1.399084 0.000000 30 C 2.413173 2.788079 2.407807 1.386074 0.000000 31 C 3.720134 2.454026 1.435451 2.454276 3.720590 32 H 11.912291 13.227479 13.598015 12.712893 11.340513 33 H 11.050178 12.174379 12.167325 11.030945 9.782937 34 H 6.959335 8.218953 8.622978 7.871887 6.546653 35 H 8.154097 8.974113 8.767685 7.692771 6.724544 36 H 6.256177 7.326058 7.327228 6.256889 4.968980 37 H 2.921852 4.252302 5.282860 5.304621 4.305250 38 H 1.084246 2.131029 3.384525 3.872488 3.402052 39 H 2.146627 1.083921 2.157517 3.407780 3.871986 40 H 3.872442 3.407944 2.156920 1.084046 2.147470 41 H 3.392709 3.871350 3.392072 2.144442 1.083302 42 H 8.614292 9.736408 9.782541 8.714633 7.446515 43 H 8.520898 9.749081 10.031993 9.148730 7.830741 31 32 33 34 35 31 C 0.000000 32 H 15.005709 0.000000 33 H 13.456070 4.167121 0.000000 34 H 10.009906 5.501963 6.079238 0.000000 35 H 9.870687 7.869020 6.989426 4.191382 0.000000 36 H 8.645483 6.864009 4.862367 3.962454 5.183486 37 H 6.622742 9.745150 9.770012 5.003804 7.564334 38 H 4.583037 11.781236 11.258080 6.901436 8.593752 39 H 2.675863 14.044901 13.147340 9.022811 9.925745 40 H 2.676413 13.174765 11.216021 8.454693 7.784170 41 H 4.595972 10.705855 8.910042 6.112121 5.971492 42 H 11.091418 5.195894 2.573447 4.785729 6.274776 43 H 11.396973 4.810541 3.531340 4.753231 7.328246 36 37 38 39 40 36 H 0.000000 37 H 5.552355 0.000000 38 H 6.593893 2.277479 0.000000 39 H 8.315466 4.705094 2.453574 0.000000 40 H 6.587604 6.322482 4.956500 4.303143 0.000000 41 H 4.190832 4.777818 4.296346 4.955259 2.475178 42 H 2.491867 7.491264 8.826981 10.691397 8.993476 43 H 3.229296 6.972480 8.523797 10.600529 9.605806 41 42 43 41 H 0.000000 42 H 6.653190 0.000000 43 H 7.231314 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257621 0.0643190 0.0619430 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4087340430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3745910416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2928 1788. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452172 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004898 -0.000006340 0.000027091 2 9 0.000003525 -0.000000498 0.000000835 3 9 -0.000003919 -0.000000030 0.000000099 4 8 0.000000804 0.000000768 0.000003234 5 1 -0.000000003 0.000000006 -0.000002442 6 7 0.000000112 0.000002301 0.000001023 7 7 -0.000004550 0.000003483 0.000000720 8 7 -0.000000925 0.000000167 0.000001064 9 7 -0.000004232 0.000011576 -0.000002539 10 7 0.009149151 -0.013151050 -0.029208967 11 6 0.000000251 0.000001238 0.000000170 12 6 0.000004468 0.000000485 -0.000000454 13 6 0.000003807 -0.000000673 0.000002960 14 6 -0.000011022 -0.000000607 -0.000015005 15 6 0.000001169 0.000005274 0.000016288 16 6 -0.000002516 -0.000002582 -0.000001669 17 6 -0.000002261 -0.000004319 -0.000002709 18 6 -0.000000746 0.000002676 0.000000020 19 6 -0.000001652 -0.000006916 -0.000001354 20 6 0.000000976 0.000009311 -0.000001311 21 6 0.000008367 -0.000003591 0.000001856 22 6 -0.000007011 0.000023912 0.000022135 23 6 -0.000005798 -0.000018221 -0.000009552 24 6 0.000010145 0.000022317 0.000009826 25 6 0.000018092 -0.000033900 -0.000074669 26 6 -0.000045347 -0.000005173 0.000129869 27 6 -0.000043305 -0.000357568 -0.000053909 28 6 -0.000227398 0.000319370 0.000721547 29 6 0.000141481 0.000218726 -0.000256338 30 6 -0.000023000 0.000097028 0.000088408 31 6 -0.008955041 0.012866278 0.028584471 32 1 0.000000968 0.000001401 -0.000000029 33 1 -0.000000607 0.000002298 -0.000000117 34 1 -0.000000961 -0.000000263 0.000001861 35 1 -0.000001111 -0.000001941 0.000001518 36 1 0.000005556 -0.000006084 0.000002737 37 1 -0.000000206 -0.000003990 -0.000000851 38 1 -0.000002223 0.000008776 0.000016400 39 1 0.000005791 0.000001812 -0.000010080 40 1 -0.000001824 -0.000011598 -0.000005237 41 1 -0.000003719 0.000006095 0.000013084 42 1 -0.000004527 0.000004016 -0.000002070 43 1 0.000004137 0.000006028 0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.029208967 RMS 0.004104843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313566 RMS 0.002169244 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 -- RFO/linear search Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329772 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77203 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99866 -0.00001 0.00000 -0.00001 -0.00001 2.99865 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79173 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A7 2.27727 0.00000 0.00000 0.00000 0.00000 2.27727 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A30 2.09298 0.00000 0.00000 0.00000 0.00000 2.09299 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02664 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12869 -0.00001 0.00000 -0.00001 -0.00001 2.12868 A47 1.92577 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19520 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99701 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10749 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13234 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12360 -0.00000 0.00000 -0.00000 -0.00000 3.12360 D5 -0.84857 -0.00000 0.00000 -0.00000 -0.00000 -0.84858 D6 1.67865 0.00000 0.00000 0.00000 0.00000 1.67865 D7 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90056 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11914 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84236 0.00000 0.00000 0.00001 0.00001 -0.84235 D21 -2.99680 0.00000 0.00000 0.00001 0.00001 -2.99679 D22 1.21348 0.00000 0.00000 0.00001 0.00001 1.21348 D23 2.27025 0.00000 0.00000 0.00001 0.00001 2.27025 D24 0.11580 0.00000 0.00000 0.00001 0.00001 0.11581 D25 -1.95711 0.00000 0.00000 0.00000 0.00000 -1.95710 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D30 1.17845 -0.00000 0.00000 -0.00000 -0.00000 1.17845 D31 -1.30557 -0.00000 0.00000 -0.00000 -0.00000 -1.30558 D32 -2.61152 -0.00000 0.00000 -0.00000 -0.00000 -2.61152 D33 -2.99305 -0.00000 0.00000 -0.00000 -0.00000 -2.99306 D34 0.80611 -0.00000 0.00000 -0.00000 -0.00000 0.80610 D35 -0.49984 -0.00000 0.00000 -0.00000 -0.00000 -0.49984 D36 -0.89596 -0.00000 0.00000 -0.00000 -0.00000 -0.89596 D37 2.90320 -0.00000 0.00000 -0.00000 -0.00000 2.90320 D38 1.59726 -0.00000 0.00000 -0.00000 -0.00000 1.59725 D39 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D40 -2.58404 -0.00000 0.00000 -0.00000 -0.00000 -2.58404 D41 2.44144 0.00000 0.00000 0.00000 0.00000 2.44144 D42 -0.10974 0.00000 0.00000 0.00000 0.00000 -0.10974 D43 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D44 2.67900 -0.00000 0.00000 -0.00000 -0.00000 2.67900 D45 -2.39983 -0.00000 0.00000 -0.00000 -0.00000 -2.39983 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87282 -0.00000 0.00000 -0.00000 -0.00000 -2.87282 D48 0.28482 0.00000 0.00000 0.00000 0.00000 0.28482 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90597 0.00000 0.00000 0.00000 0.00000 2.90597 D51 2.31285 0.00000 0.00000 0.00000 0.00000 2.31285 D52 -0.81270 0.00000 0.00000 0.00000 0.00000 -0.81269 D53 0.01614 -0.00000 0.00000 -0.00000 -0.00000 0.01614 D54 3.06250 -0.00000 0.00000 -0.00000 -0.00000 3.06250 D55 -2.55515 0.00000 0.00000 0.00000 0.00000 -2.55515 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28068 0.00000 0.00000 0.00001 0.00001 2.28068 D62 -0.05608 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49319 0.00000 0.00000 0.00000 0.00000 -2.49319 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24880 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71496 D73 2.79695 -0.00000 0.00000 -0.00000 -0.00000 2.79695 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05403 0.00001 0.00000 0.00002 0.00002 -0.05401 D76 3.07093 0.00001 0.00000 0.00002 0.00002 3.07094 D77 1.28324 0.00001 0.00000 0.00001 0.00001 1.28325 D78 -1.87499 0.00001 0.00000 0.00001 0.00001 -1.87498 D79 -2.67174 0.00001 0.00000 0.00001 0.00001 -2.67172 D80 0.45322 0.00001 0.00000 0.00001 0.00001 0.45323 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D83 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12266 D84 0.00914 -0.00000 0.00000 -0.00000 -0.00000 0.00914 D85 -2.95848 0.00001 0.00000 0.00001 0.00001 -2.95847 D86 0.18372 0.00001 0.00000 0.00001 0.00001 0.18373 D87 0.19332 0.00001 0.00000 0.00001 0.00001 0.19333 D88 -2.94767 0.00001 0.00000 0.00001 0.00001 -2.94766 D89 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D90 0.02128 0.00000 0.00000 0.00000 0.00000 0.02128 D91 0.00877 0.00000 0.00000 0.00000 0.00000 0.00878 D92 -3.12092 0.00000 0.00000 0.00000 0.00000 -3.12091 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12517 0.00000 0.00000 0.00000 0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044209 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725074 5.242231 7.314020 2 9 0 -1.080017 8.010254 3.879277 3 9 0 3.941828 9.709627 4.072334 4 8 0 3.115139 5.632666 4.851598 5 1 0 3.283944 5.417986 3.912472 6 7 0 5.203859 7.490325 0.929150 7 7 0 4.350209 6.050472 2.435681 8 7 0 4.956986 7.086064 3.063655 9 7 0 2.066681 7.505270 8.474795 10 7 0 -0.532204 9.406132 15.366027 11 6 0 4.522279 6.341891 1.158861 12 6 0 5.454908 7.931758 2.151060 13 6 0 4.960996 7.155184 4.514932 14 6 0 3.562947 6.916661 5.055687 15 6 0 2.448911 8.029995 4.955366 16 6 0 1.092592 7.556869 4.615738 17 6 0 0.153295 8.430958 4.205449 18 6 0 0.393774 9.849861 4.344501 19 6 0 1.682996 10.263439 4.327762 20 6 0 2.691260 9.393855 4.472414 21 6 0 3.118230 7.538562 6.307585 22 6 0 2.337081 6.872432 7.369912 23 6 0 1.065324 5.466484 8.880111 24 6 0 1.345241 6.720991 9.346983 25 6 0 0.942676 7.282413 10.651252 26 6 0 0.402693 6.472243 11.658213 27 6 0 0.018785 7.014466 12.873945 28 6 0 0.177232 8.386688 13.101413 29 6 0 0.722117 9.205998 12.106510 30 6 0 1.100344 8.652375 10.893513 31 6 0 -0.216808 8.953016 14.359546 32 1 0 4.143218 5.702750 0.374805 33 1 0 5.979716 8.837062 2.416439 34 1 0 0.857043 6.505347 4.713934 35 1 0 -0.447394 10.487278 4.612227 36 1 0 3.762950 8.311983 6.712138 37 1 0 0.507404 4.674373 9.357495 38 1 0 0.287862 5.405309 11.503183 39 1 0 -0.397087 6.379923 13.648071 40 1 0 0.845458 10.268135 12.284802 41 1 0 1.522526 9.280668 10.118567 42 1 0 5.360783 8.121027 4.809528 43 1 0 5.604149 6.364973 4.910048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227614 0.000000 3 F 5.948122 5.305098 0.000000 4 O 2.854513 4.919112 4.232290 0.000000 5 H 3.745864 5.075934 4.344715 0.978028 0.000000 6 N 7.610679 6.961370 4.049398 4.816559 4.108634 7 N 5.598462 5.950805 4.029246 2.745289 1.928178 8 N 5.648945 6.161556 2.988488 2.949832 2.510388 9 N 2.566211 5.592451 5.268494 4.211112 5.162681 10 N 9.341744 11.584213 12.151402 11.751399 12.714252 11 C 6.849788 6.447466 4.490756 4.014891 3.157443 12 C 6.913854 6.760040 3.023495 4.248911 3.759615 13 C 4.686734 6.134252 2.785637 2.416318 2.488638 14 C 3.358804 4.912943 2.985163 1.375073 1.905468 15 C 3.722743 3.689402 2.414480 2.490344 2.933854 16 C 3.610861 2.338410 3.612174 2.801586 3.141883 17 C 4.722467 1.343294 4.000712 4.125587 4.354859 18 C 5.640980 2.402633 3.561240 5.044572 5.308601 19 C 5.842263 3.593358 2.339716 4.875396 5.119952 20 C 5.122911 4.060627 1.350443 3.803944 4.058613 21 C 2.868263 4.872827 3.223070 2.398405 3.203259 22 C 1.742192 5.015549 4.636692 2.912782 3.868572 23 C 1.714118 6.006796 7.028034 4.523083 5.440778 24 C 2.542428 6.118814 6.595160 4.952320 5.915260 25 C 3.988935 7.104975 7.626824 6.409153 7.373519 26 C 4.704639 8.066954 8.975059 7.375111 8.331240 27 C 6.079885 9.116085 10.006124 8.709468 9.670471 28 C 6.765895 9.315050 9.871506 9.180162 10.144037 29 C 6.299629 8.506753 8.669958 8.433801 9.383722 30 C 4.983185 7.373316 7.464603 7.048601 7.997769 31 C 8.196357 10.557934 11.121756 10.607906 11.571217 32 H 7.362894 6.699857 5.455945 4.593858 3.651648 33 H 7.416946 7.256951 2.767010 4.940035 4.603844 34 H 3.018177 2.591061 4.493880 2.424772 2.777506 35 H 6.287275 2.659525 4.490155 6.026292 6.333266 36 H 3.733440 5.618760 2.992319 3.325658 4.054971 37 H 2.445602 6.607486 8.067340 5.293554 6.157142 38 H 4.431846 8.171950 9.332532 7.231098 8.160610 39 H 6.776291 9.927422 11.027596 9.501162 10.452617 40 H 7.123350 8.913940 8.794548 9.049395 9.978280 41 H 4.920923 6.878656 6.526405 6.601916 7.519210 42 H 5.270514 6.508574 2.254005 3.352107 3.524826 43 H 4.699665 6.960425 3.827765 2.595161 2.697275 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171834 6.618295 6.148986 0.000000 10 N 15.652353 14.222948 13.669757 7.606350 0.000000 11 C 1.355072 1.320910 2.090695 7.804249 15.387687 12 C 1.323236 2.200138 1.340132 7.186905 14.582683 13 C 3.609590 2.432434 1.452928 4.917330 12.368842 14 C 4.477721 2.869581 2.437259 3.778303 11.369733 15 C 4.908299 3.725890 3.280246 3.578801 10.916165 16 C 5.522488 4.199280 4.190962 3.980432 11.028529 17 C 6.093203 5.139347 5.117410 4.769200 11.224054 18 C 6.353657 5.807954 5.486533 5.035380 11.069253 19 C 5.624695 5.333206 4.734204 4.995257 11.290943 20 C 4.742499 4.251894 3.527607 4.469441 11.360531 21 C 5.768859 4.327103 3.756176 2.409080 9.943282 22 C 7.076978 5.392118 5.045135 1.301678 8.865116 23 C 9.189189 7.256872 7.183261 2.307303 7.755000 24 C 9.291971 7.566077 7.256596 1.377056 6.853004 25 C 10.616976 8.979118 8.586318 2.459678 5.377225 26 C 11.798325 10.040710 9.746013 3.737666 4.819712 27 C 13.030332 11.342304 10.983294 4.877221 3.497731 28 C 13.199789 11.688861 11.193491 5.074693 2.582836 29 C 12.164001 10.800246 10.207911 4.229619 3.498260 30 C 10.838714 9.426900 8.867564 2.846024 4.820450 31 C 14.556739 13.094310 12.563869 6.476155 1.147951 32 H 2.151204 2.100230 3.131404 8.554000 16.134167 33 H 2.151205 3.228118 2.128581 7.334111 14.505887 34 H 5.847185 4.195182 4.457598 4.075187 11.127068 35 H 7.381290 6.887641 6.570666 5.489297 10.808343 36 H 6.016169 4.873129 4.029891 2.575864 9.722927 37 H 10.051033 8.035689 8.076351 3.350296 7.718341 38 H 11.845864 9.956831 9.790367 4.092086 5.621446 39 H 13.941827 12.180437 11.882533 5.839465 3.482465 40 H 12.476487 11.272850 10.585830 4.862198 3.483525 41 H 10.059966 8.800948 8.147612 2.479945 5.636798 42 H 3.934431 3.308112 2.069365 4.966331 12.158061 43 H 4.156224 2.791732 2.085176 5.149890 12.499238 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480967 2.536712 0.000000 14 C 4.054125 3.612035 1.517844 0.000000 15 C 4.643490 4.112153 2.696266 1.578181 0.000000 16 C 5.018856 5.024438 3.890509 2.589610 1.476074 17 C 5.721356 5.707610 4.983711 3.826452 2.448061 18 C 6.284800 5.839981 5.305643 4.376426 2.812233 19 C 5.786363 4.939846 4.521234 3.907047 2.443110 20 C 4.862792 3.894119 3.188284 2.690081 1.467000 21 C 5.469253 4.784492 2.599301 1.466896 1.586817 22 C 6.605582 6.170853 3.887903 2.619225 2.680016 23 C 8.504974 8.403937 6.089561 4.792427 4.887691 24 C 8.791054 8.374762 6.050696 4.834432 4.713584 25 C 10.188406 9.645473 7.336041 6.189503 5.938917 26 C 11.279378 10.864668 8.501234 7.333352 7.179258 27 C 12.568890 12.057078 9.711763 8.584626 8.345100 28 C 12.871875 12.164335 9.905990 8.851991 8.464386 29 C 11.937142 11.096575 8.933419 7.938859 7.450078 30 C 10.574092 9.793467 7.604769 6.569424 6.121076 31 C 14.266569 13.500314 11.267576 10.246711 9.818178 32 H 1.080246 3.137529 4.463068 4.870416 5.410017 33 H 3.151429 1.079548 2.875791 4.061322 4.423131 34 H 5.108739 5.453744 4.159846 2.758240 2.217404 35 H 7.335367 6.886595 6.353188 5.387838 3.813734 36 H 5.941104 4.879623 2.757029 2.175029 2.211891 37 H 9.279948 9.328508 7.031310 5.733215 5.865866 38 H 11.216616 10.979231 8.586961 7.387867 7.377873 39 H 13.423188 12.993664 10.617171 9.476235 9.294383 40 H 12.358033 11.375343 9.327325 8.418862 7.829493 41 H 9.895011 8.986899 6.909521 5.948496 5.392681 42 H 4.146780 2.666859 1.086033 2.177913 2.916942 43 H 3.904149 3.176335 1.092793 2.119451 3.567895 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785143 2.390174 1.354039 0.000000 20 C 2.439426 2.727583 2.345793 1.339290 0.000000 21 C 2.639297 3.742484 4.076574 3.661222 2.644289 22 C 3.098820 4.148705 4.668472 4.602329 3.857267 23 C 4.749246 5.610025 6.343242 6.642001 6.123373 24 C 4.811154 5.547981 5.976616 6.152690 5.719912 25 C 6.043611 6.594745 6.831411 7.030015 6.759716 26 C 7.158829 7.709893 8.055976 8.351518 8.087586 27 C 8.345373 8.784496 8.996193 9.293152 9.131776 28 C 8.575148 8.896106 8.880949 9.097608 9.044022 29 C 7.679098 7.959335 7.795585 7.908881 7.886205 30 C 6.372649 6.758412 6.694981 6.785580 6.656675 31 C 9.930033 10.174243 10.073642 10.293841 10.315356 32 H 5.543427 6.167369 6.856774 6.517548 5.702880 33 H 5.509971 6.108409 5.995493 4.914214 3.918034 34 H 1.082046 2.112297 3.396596 3.867115 3.430183 35 H 3.310418 2.180538 1.088826 2.160922 3.326600 36 H 3.477916 4.396277 4.395693 3.717477 2.708381 37 H 5.579919 6.385993 7.206156 7.610380 7.134897 38 H 7.260421 7.901240 8.426860 8.776930 8.433062 39 H 9.229702 9.678470 9.961041 10.309055 10.139741 40 H 8.137972 8.314461 7.964129 8.000999 8.074946 41 H 5.782513 6.128765 5.910828 5.875799 5.766956 42 H 4.309673 5.251562 5.279800 4.283473 2.976590 43 H 4.675615 5.871675 6.293829 5.559904 4.224993 21 22 23 24 25 21 C 0.000000 22 C 1.477316 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612458 2.217091 1.367520 0.000000 25 C 4.864781 3.588822 2.539602 1.475930 0.000000 26 C 6.094292 4.721391 3.027949 2.508397 1.400688 27 C 7.279995 5.974031 4.409331 3.779560 2.421928 28 C 7.451502 6.309360 5.209192 4.270191 2.794390 29 C 6.492244 5.521684 4.950899 3.765439 2.422107 30 C 5.132561 4.136844 3.768940 2.486357 1.400123 31 C 8.829340 7.726977 6.619968 5.705061 4.229275 32 H 6.294337 7.318593 9.048176 9.453331 10.878611 33 H 5.001521 6.454878 8.791535 8.601660 9.777568 34 H 2.953002 3.062594 4.298797 4.663688 5.988565 35 H 4.927762 5.331532 6.761030 6.310022 6.976623 36 H 1.085129 2.130275 4.480419 3.913947 4.952836 37 H 4.931728 3.482768 1.080097 2.211499 2.943662 38 H 6.289356 4.841041 2.736548 2.738296 2.162889 39 H 8.220866 6.865386 5.070154 4.653106 3.404465 40 H 6.952927 6.157263 5.890341 4.632796 3.404772 41 H 4.483836 3.744089 4.036187 2.679313 2.147790 42 H 2.759072 4.154193 6.485924 6.218776 7.372155 43 H 3.083863 4.120943 6.096688 6.160474 7.452009 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788623 2.426200 1.399286 0.000000 30 C 2.413391 2.788301 2.407809 1.385971 0.000000 31 C 3.719572 2.453669 1.434885 2.453926 3.720035 32 H 11.912134 13.227246 13.597761 12.712575 11.340308 33 H 11.050155 12.174316 12.167182 11.030681 9.782799 34 H 6.959205 8.218738 8.622725 7.871588 6.546458 35 H 8.154083 8.974059 8.767492 7.692445 6.724353 36 H 6.256167 7.325994 7.327059 6.256611 4.968827 37 H 2.921747 4.252083 5.282729 5.304603 4.305279 38 H 1.084236 2.130910 3.384552 3.872701 3.402243 39 H 2.146558 1.083912 2.157726 3.408186 3.872199 40 H 3.872654 3.408349 2.157133 1.084037 2.147402 41 H 3.392902 3.871565 3.392107 2.144329 1.083297 42 H 8.614268 9.736336 9.782388 8.714374 7.446378 43 H 8.520819 9.748937 10.031810 9.148481 7.830601 31 32 33 34 35 31 C 0.000000 32 H 15.004901 0.000000 33 H 13.455414 4.167122 0.000000 34 H 10.009099 5.501922 6.079239 0.000000 35 H 9.870023 7.869001 6.989452 4.191381 0.000000 36 H 8.644782 6.863999 4.862385 3.962454 5.183486 37 H 6.622069 9.745020 9.769976 5.003736 7.564329 38 H 4.582546 11.781046 11.258021 6.901301 8.593735 39 H 2.675725 14.044662 13.147270 9.022604 9.925693 40 H 2.676287 13.174445 11.215755 8.454392 7.783823 41 H 4.595492 10.705625 8.909887 6.111900 5.971287 42 H 11.090742 5.195892 2.573453 4.785731 6.274790 43 H 11.396250 4.810539 3.531340 4.753228 7.328251 36 37 38 39 40 36 H 0.000000 37 H 5.552360 0.000000 38 H 6.593869 2.277377 0.000000 39 H 8.315404 4.704897 2.453482 0.000000 40 H 6.587327 6.322467 4.956704 4.303558 0.000000 41 H 4.190657 4.777830 4.296506 4.955466 2.475094 42 H 2.491878 7.491242 8.826928 10.691321 8.993217 43 H 3.229301 6.972425 8.523690 10.600382 9.605561 41 42 43 41 H 0.000000 42 H 6.653035 0.000000 43 H 7.231154 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258446 0.0643761 0.0619955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2805362594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2463830129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464443 A.U. after 11 cycles NFock= 11 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 0.000022279 -0.000000604 -0.000017593 2 9 -0.000003571 -0.000002767 -0.000001301 3 9 0.000000964 0.000001909 -0.000000730 4 8 0.000005220 -0.000000548 -0.000005571 5 1 -0.000000193 0.000002587 0.000001256 6 7 -0.000000459 0.000001913 -0.000001045 7 7 -0.000002718 0.000004863 -0.000001339 8 7 0.000001162 0.000000137 -0.000001036 9 7 -0.000003700 -0.000007354 -0.000001403 10 7 -0.008298320 0.011922968 0.026485460 11 6 0.000000819 0.000002001 -0.000000399 12 6 0.000003716 -0.000001105 0.000000730 13 6 0.000000046 -0.000000162 0.000003373 14 6 -0.000009444 -0.000000397 -0.000006457 15 6 -0.000002917 0.000014801 0.000005543 16 6 0.000003588 -0.000000847 -0.000002360 17 6 0.000002264 0.000001652 0.000000113 18 6 -0.000002696 -0.000003120 -0.000000365 19 6 -0.000001859 0.000004403 -0.000000837 20 6 -0.000002506 -0.000007399 0.000000334 21 6 0.000009901 -0.000010879 0.000000496 22 6 -0.000002565 -0.000015260 -0.000022700 23 6 -0.000001826 0.000018643 0.000003905 24 6 -0.000004228 -0.000023194 -0.000007043 25 6 -0.000019140 0.000030163 0.000066372 26 6 0.000054336 -0.000000061 -0.000113051 27 6 0.000038552 0.000321752 0.000048323 28 6 0.000205881 -0.000292471 -0.000654101 29 6 -0.000129341 -0.000200350 0.000232787 30 6 0.000006815 -0.000087069 -0.000085083 31 6 0.008119428 -0.011671625 -0.025918709 32 1 0.000000978 0.000001400 -0.000000192 33 1 -0.000000670 0.000002299 0.000000064 34 1 0.000000236 -0.000000060 0.000004169 35 1 -0.000001910 -0.000001192 0.000000644 36 1 0.000006612 -0.000004358 -0.000000040 37 1 0.000001161 0.000002698 -0.000000219 38 1 0.000006751 -0.000010763 -0.000014419 39 1 -0.000003260 -0.000005046 0.000009326 40 1 -0.000001394 0.000008669 0.000004955 41 1 0.000002739 -0.000006747 -0.000011325 42 1 -0.000004948 0.000004739 -0.000002274 43 1 0.000004215 0.000005781 0.000001742 ------------------------------------------------------------------- Cartesian Forces: Max 0.026485460 RMS 0.003722179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207993 RMS 0.001967022 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 -- RFO/linear search Update second derivatives using D2CorX and points 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329688 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77222 R25 2.99865 0.00000 0.00000 0.00001 0.00001 2.99866 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55877 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A7 2.27727 -0.00000 0.00000 -0.00000 -0.00000 2.27727 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96295 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00359 0.00000 0.00000 0.00000 0.00000 2.00359 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11375 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07645 0.00000 0.00000 0.00000 0.00000 2.07646 A30 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12868 0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92577 A48 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19520 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13233 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12360 -0.00000 0.00000 -0.00000 -0.00000 3.12360 D5 -0.84858 -0.00000 0.00000 -0.00000 -0.00000 -0.84858 D6 1.67865 -0.00000 0.00000 -0.00000 -0.00000 1.67865 D7 2.90056 0.00000 0.00000 0.00000 0.00000 2.90056 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84235 0.00000 0.00000 0.00000 0.00000 -0.84234 D21 -2.99679 0.00000 0.00000 0.00001 0.00001 -2.99679 D22 1.21348 0.00000 0.00000 0.00001 0.00001 1.21349 D23 2.27025 0.00000 0.00000 0.00000 0.00000 2.27026 D24 0.11581 0.00000 0.00000 0.00001 0.00001 0.11581 D25 -1.95710 0.00000 0.00000 0.00001 0.00001 -1.95710 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D30 1.17845 -0.00000 0.00000 -0.00000 -0.00000 1.17845 D31 -1.30558 -0.00000 0.00000 -0.00000 -0.00000 -1.30558 D32 -2.61152 -0.00000 0.00000 -0.00000 -0.00000 -2.61152 D33 -2.99306 -0.00000 0.00000 -0.00000 -0.00000 -2.99306 D34 0.80610 -0.00000 0.00000 -0.00000 -0.00000 0.80610 D35 -0.49984 -0.00000 0.00000 -0.00000 -0.00000 -0.49984 D36 -0.89596 -0.00000 0.00000 -0.00000 -0.00000 -0.89596 D37 2.90320 -0.00000 0.00000 -0.00000 -0.00000 2.90319 D38 1.59725 -0.00000 0.00000 -0.00000 -0.00000 1.59725 D39 -0.03286 0.00000 0.00000 0.00001 0.00001 -0.03286 D40 -2.58404 0.00000 0.00000 0.00001 0.00001 -2.58404 D41 2.44144 0.00000 0.00000 0.00000 0.00000 2.44144 D42 -0.10974 0.00000 0.00000 0.00001 0.00001 -0.10974 D43 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D44 2.67900 -0.00000 0.00000 -0.00000 -0.00000 2.67900 D45 -2.39983 -0.00000 0.00000 -0.00000 -0.00000 -2.39983 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87282 0.00000 0.00000 0.00000 0.00000 -2.87282 D48 0.28482 0.00000 0.00000 0.00001 0.00001 0.28482 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90597 0.00000 0.00000 0.00000 0.00000 2.90598 D51 2.31285 0.00000 0.00000 0.00000 0.00000 2.31285 D52 -0.81269 0.00000 0.00000 0.00000 0.00000 -0.81269 D53 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D54 3.06250 -0.00000 0.00000 -0.00000 -0.00000 3.06250 D55 -2.55515 0.00000 0.00000 0.00000 0.00000 -2.55515 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06719 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28068 -0.00000 0.00000 -0.00000 -0.00000 2.28068 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49319 0.00000 0.00000 0.00000 0.00000 -2.49319 D71 -0.24880 0.00000 0.00000 0.00000 0.00000 -0.24880 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71496 D73 2.79695 -0.00000 0.00000 -0.00000 -0.00000 2.79695 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05401 0.00001 0.00000 0.00001 0.00001 -0.05400 D76 3.07094 0.00001 0.00000 0.00001 0.00001 3.07095 D77 1.28325 0.00001 0.00000 0.00002 0.00002 1.28327 D78 -1.87498 0.00001 0.00000 0.00002 0.00002 -1.87496 D79 -2.67172 0.00001 0.00000 0.00001 0.00001 -2.67171 D80 0.45323 0.00001 0.00000 0.00001 0.00001 0.45324 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D83 -3.12266 0.00000 0.00000 0.00000 0.00000 -3.12265 D84 0.00914 0.00000 0.00000 0.00000 0.00000 0.00914 D85 -2.95847 0.00001 0.00000 0.00002 0.00002 -2.95846 D86 0.18373 0.00001 0.00000 0.00002 0.00002 0.18375 D87 0.19333 0.00001 0.00000 0.00002 0.00002 0.19335 D88 -2.94766 0.00001 0.00000 0.00002 0.00002 -2.94764 D89 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D90 0.02128 0.00000 0.00000 0.00000 0.00000 0.02128 D91 0.00878 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D92 -3.12091 0.00000 0.00000 0.00000 0.00000 -3.12091 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725261 5.241900 7.313288 2 9 0 -1.079828 8.010169 3.878675 3 9 0 3.942024 9.709516 4.071876 4 8 0 3.115340 5.632508 4.850829 5 1 0 3.284151 5.417907 3.911688 6 7 0 5.204103 7.490500 0.928537 7 7 0 4.350436 6.050519 2.434937 8 7 0 4.957198 7.086061 3.063007 9 7 0 2.066850 7.504870 8.474192 10 7 0 -0.539509 9.416066 15.389394 11 6 0 4.522524 6.342045 1.158143 12 6 0 5.455130 7.931832 2.150489 13 6 0 4.961187 7.155066 4.514292 14 6 0 3.563137 6.916489 5.055021 15 6 0 2.449098 8.029826 4.954780 16 6 0 1.092781 7.556729 4.615113 17 6 0 0.153486 8.430849 4.204883 18 6 0 0.393966 9.849740 4.344039 19 6 0 1.683190 10.263319 4.327334 20 6 0 2.691452 9.393718 4.471929 21 6 0 3.118413 7.538293 6.306968 22 6 0 2.337261 6.872088 7.369255 23 6 0 1.065506 5.466088 8.879414 24 6 0 1.345406 6.720563 9.346370 25 6 0 0.942826 7.281935 10.650713 26 6 0 0.402892 6.471806 11.657622 27 6 0 0.018977 7.014079 12.873450 28 6 0 0.177348 8.386090 13.101023 29 6 0 0.722136 9.205299 12.106267 30 6 0 1.100425 8.651801 10.893115 31 6 0 -0.216849 8.952564 14.359687 32 1 0 4.143479 5.702967 0.374028 33 1 0 5.979930 8.837116 2.415952 34 1 0 0.857232 6.505200 4.713234 35 1 0 -0.447203 10.487140 4.611807 36 1 0 3.763132 8.311685 6.711576 37 1 0 0.507588 4.673952 9.356755 38 1 0 0.288066 5.404865 11.502571 39 1 0 -0.396880 6.379491 13.647560 40 1 0 0.845449 10.267435 12.284639 41 1 0 1.522586 9.280190 10.118228 42 1 0 5.360961 8.120890 4.808966 43 1 0 5.604343 6.364830 4.909352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227658 0.000000 3 F 5.948142 5.305102 0.000000 4 O 2.854576 4.919126 4.232277 0.000000 5 H 3.745931 5.075947 4.344694 0.978027 0.000000 6 N 7.610754 6.961405 4.049377 4.816579 4.108655 7 N 5.598546 5.950830 4.029222 2.745310 1.928200 8 N 5.649003 6.161573 2.988463 2.949841 2.510395 9 N 2.566205 5.592467 5.268504 4.211155 5.162720 10 N 9.368902 11.608838 12.176061 11.778565 12.741405 11 C 6.849877 6.447503 4.490733 4.014914 3.157469 12 C 6.913910 6.760063 3.023471 4.248923 3.759627 13 C 4.686769 6.134255 2.785613 2.416318 2.488635 14 C 3.358840 4.912948 2.985152 1.375073 1.905464 15 C 3.722772 3.689405 2.414479 2.490345 2.933851 16 C 3.610902 2.338414 3.612171 2.801595 3.141889 17 C 4.722506 1.343297 4.000713 4.125596 4.354866 18 C 5.641009 2.402635 3.561243 5.044578 5.308602 19 C 5.842289 3.593362 2.339720 4.875399 5.119947 20 C 5.122933 4.060629 1.350445 3.803939 4.058601 21 C 2.868270 4.872833 3.223071 2.398409 3.203260 22 C 1.742179 5.015563 4.636699 2.912806 3.868594 23 C 1.714143 6.006846 7.028049 4.523165 5.440865 24 C 2.542470 6.118866 6.595192 4.952416 5.915354 25 C 3.989028 7.105065 7.626889 6.409297 7.373660 26 C 4.704739 8.067034 8.975064 7.375245 8.331378 27 C 6.080083 9.116224 10.006167 8.709687 9.670693 28 C 6.766080 9.315230 9.871664 9.180399 10.144271 29 C 6.299797 8.506978 8.670257 8.434077 9.383997 30 C 4.983272 7.373436 7.464768 7.048776 7.997941 31 C 8.197107 10.558620 11.122422 10.608707 11.572014 32 H 7.362995 6.699901 5.455923 4.593885 3.651677 33 H 7.416987 7.256969 2.766989 4.940042 4.603851 34 H 3.018226 2.591066 4.493876 2.424784 2.777521 35 H 6.287300 2.659526 4.490160 6.026300 6.333269 36 H 3.733437 5.618764 2.992316 3.325658 4.054966 37 H 2.445618 6.607541 8.067354 5.293635 6.157233 38 H 4.431949 8.172058 9.332559 7.231250 8.160772 39 H 6.776474 9.927569 11.027642 9.501377 10.452839 40 H 7.123510 8.914156 8.794858 9.049668 9.978552 41 H 4.921031 6.878774 6.526590 6.602116 7.519407 42 H 5.270534 6.508569 2.253978 3.352106 3.524822 43 H 4.699698 6.960430 3.827741 2.595160 2.697274 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171870 6.618346 6.149019 0.000000 10 N 15.678433 14.249787 13.696077 7.633204 0.000000 11 C 1.355071 1.320910 2.090696 7.804298 15.414354 12 C 1.323236 2.200136 1.340132 7.186930 14.608465 13 C 3.609593 2.432439 1.452930 4.917353 12.395064 14 C 4.477737 2.869597 2.437269 3.778332 11.396440 15 C 4.908315 3.725903 3.280254 3.578820 10.942330 16 C 5.522516 4.199303 4.190976 3.980451 11.054711 17 C 6.093228 5.139365 5.117420 4.769214 11.249186 18 C 6.353667 5.807961 5.486534 5.035387 11.093210 19 C 5.624693 5.333203 4.734197 4.995264 11.314919 20 C 4.742497 4.251888 3.527598 4.469450 11.385545 21 C 5.768873 4.327121 3.756185 2.409100 9.969799 22 C 7.077009 5.392156 5.045159 1.301699 8.892145 23 C 9.189269 7.256970 7.183326 2.307276 7.781917 24 C 9.292053 7.566180 7.256671 1.377067 6.880173 25 C 10.617093 8.979263 8.586433 2.459751 5.404344 26 C 11.798416 10.040843 9.746098 3.737674 4.845916 27 C 13.030481 11.342510 10.983442 4.877308 3.522985 28 C 13.199991 11.689096 11.193695 5.074873 2.609861 29 C 12.164300 10.800548 10.208206 4.229857 3.523506 30 C 10.838893 9.427090 8.867741 2.846159 4.846649 31 C 14.557477 13.095100 12.564616 6.476894 1.174410 32 H 2.151204 2.100231 3.131405 8.554057 16.161024 33 H 2.151205 3.228117 2.128580 7.334122 14.530949 34 H 5.847224 4.195217 4.457619 4.075208 11.153673 35 H 7.381299 6.887649 6.570667 5.489300 10.831071 36 H 6.016168 4.873135 4.029889 2.575876 9.748687 37 H 10.051121 8.035794 8.076420 3.350270 7.744469 38 H 11.845989 9.956993 9.790477 4.092086 5.646416 39 H 13.941983 12.180647 11.882683 5.839536 3.503586 40 H 12.476789 11.273152 10.586128 4.862417 3.504631 41 H 10.060167 8.801163 8.147815 2.480089 5.661792 42 H 3.934428 3.308114 2.069365 4.966339 12.183533 43 H 4.156226 2.791739 2.085177 5.149915 12.525503 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480972 2.536712 0.000000 14 C 4.054143 3.612045 1.517844 0.000000 15 C 4.643507 4.112163 2.696262 1.578180 0.000000 16 C 5.018888 5.024456 3.890509 2.589611 1.476072 17 C 5.721383 5.707625 4.983709 3.826453 2.448061 18 C 6.284812 5.839985 5.305635 4.376426 2.812234 19 C 5.786362 4.939840 4.521223 3.907045 2.443111 20 C 4.862789 3.894113 3.188269 2.690074 1.466998 21 C 5.469272 4.784500 2.599301 1.466898 1.586820 22 C 6.605622 6.170874 3.887915 2.619241 2.680029 23 C 8.505076 8.403995 6.089604 4.792474 4.887722 24 C 8.791156 8.374826 6.050756 4.834500 4.713636 25 C 10.188548 9.645572 7.336142 6.189616 5.939010 26 C 11.279507 10.864731 8.501298 7.333433 7.179309 27 C 12.569088 12.057194 9.711891 8.584778 8.345211 28 C 12.872105 12.164520 9.906185 8.852200 8.464576 29 C 11.937446 11.096868 8.933706 7.939144 7.450362 30 C 10.574281 9.793637 7.604938 6.569596 6.121241 31 C 14.267349 13.501029 11.268313 10.247473 9.818910 32 H 1.080246 3.137528 4.463074 4.870435 5.410036 33 H 3.151428 1.079548 2.875789 4.061328 4.423138 34 H 5.108783 5.453770 4.159850 2.758242 2.217400 35 H 7.335380 6.886597 6.353181 5.387839 3.813735 36 H 5.941110 4.879617 2.757020 2.175027 2.211891 37 H 9.280058 9.328570 7.031352 5.733259 5.865895 38 H 11.216779 10.979324 8.587043 7.387962 7.377943 39 H 13.423393 12.993784 10.617297 9.476382 9.294494 40 H 12.358337 11.375641 9.327617 8.419147 7.829777 41 H 9.895223 8.987092 6.909719 5.948696 5.392868 42 H 4.146780 2.666855 1.086033 2.177911 2.916934 43 H 3.904155 3.176332 1.092793 2.119450 3.567892 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785144 2.390174 1.354040 0.000000 20 C 2.439422 2.727582 2.345795 1.339293 0.000000 21 C 2.639298 3.742487 4.076579 3.661227 2.644289 22 C 3.098833 4.148718 4.668484 4.602341 3.857275 23 C 4.749294 5.610065 6.343264 6.642017 6.123390 24 C 4.811214 5.548030 5.976646 6.152717 5.719945 25 C 6.043713 6.594830 6.831472 7.030071 6.759785 26 C 7.158907 7.709953 8.055993 8.351518 8.087599 27 C 8.345517 8.784611 8.996246 9.293183 9.131832 28 C 8.575345 8.896285 8.881102 9.097756 9.044186 29 C 7.679359 7.959586 7.795845 7.909161 7.886496 30 C 6.372798 6.758547 6.695113 6.785726 6.656834 31 C 9.930772 10.174939 10.074286 10.294481 10.316036 32 H 5.543464 6.167401 6.856790 6.517550 5.702878 33 H 5.509984 6.108419 5.995492 4.914206 3.918028 34 H 1.082046 2.112298 3.396597 3.867115 3.430179 35 H 3.310418 2.180538 1.088826 2.160924 3.326603 36 H 3.477915 4.396278 4.395695 3.717479 2.708379 37 H 5.579966 6.386036 7.206179 7.610396 7.134912 38 H 7.260521 7.901325 8.426904 8.776956 8.433097 39 H 9.229847 9.678591 9.961103 10.309094 10.139801 40 H 8.138227 8.314705 7.964386 8.001283 8.075243 41 H 5.782674 6.128904 5.910958 5.875949 5.767133 42 H 4.309665 5.251551 5.279784 4.283453 2.976569 43 H 4.675617 5.871675 6.293823 5.559892 4.224978 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889208 2.423794 0.000000 24 C 3.612506 2.217142 1.367516 0.000000 25 C 4.864876 3.588925 2.539655 1.475981 0.000000 26 C 6.094338 4.721451 3.028030 2.508406 1.400609 27 C 7.280109 5.974174 4.409514 3.779664 2.421942 28 C 7.451699 6.309564 5.209340 4.270335 2.794484 29 C 6.492528 5.521937 4.950978 3.765556 2.422121 30 C 5.132731 4.136995 3.768949 2.486386 1.400046 31 C 8.830087 7.727742 6.620675 5.705771 4.229934 32 H 6.294359 7.318639 9.048294 9.453446 10.878767 33 H 5.001523 6.454889 8.791572 8.601704 9.777643 34 H 2.952999 3.062604 4.298859 4.663758 5.988681 35 H 4.927766 5.331543 6.761044 6.310041 6.976668 36 H 1.085130 2.130279 4.480416 3.913976 4.952909 37 H 4.931739 3.482766 1.080095 2.211485 2.943694 38 H 6.289409 4.841099 2.736624 2.738290 2.162814 39 H 8.220973 6.865514 5.070315 4.653185 3.404454 40 H 6.953210 6.157506 5.890408 4.632891 3.404763 41 H 4.484035 3.744262 4.036205 2.679337 2.147717 42 H 2.759067 4.154197 6.485943 6.218813 7.372229 43 H 3.083860 4.120954 6.096735 6.160537 7.452117 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788402 2.425788 1.399085 0.000000 30 C 2.413173 2.788080 2.407807 1.386074 0.000000 31 C 3.720134 2.454026 1.435451 2.454276 3.720590 32 H 11.912288 13.227474 13.598006 12.712882 11.340502 33 H 11.050182 12.174387 12.167339 11.030964 9.782955 34 H 6.959315 8.218926 8.622935 7.871831 6.546600 35 H 8.154083 8.974086 8.767626 7.692685 6.724466 36 H 6.256176 7.326060 7.327238 6.256908 4.969000 37 H 2.921854 4.252303 5.282857 5.304616 4.305246 38 H 1.084246 2.131030 3.384526 3.872488 3.402052 39 H 2.146627 1.083921 2.157517 3.407781 3.871986 40 H 3.872442 3.407944 2.156920 1.084046 2.147470 41 H 3.392709 3.871350 3.392072 2.144442 1.083302 42 H 8.614292 9.736412 9.782555 8.714657 7.446536 43 H 8.520897 9.749086 10.032011 9.148759 7.830768 31 32 33 34 35 31 C 0.000000 32 H 15.005699 0.000000 33 H 13.456085 4.167121 0.000000 34 H 10.009860 5.501973 6.079258 0.000000 35 H 9.870621 7.869018 6.989449 4.191381 0.000000 36 H 8.645495 6.864007 4.862372 3.962451 5.183489 37 H 6.622739 9.745150 9.770016 5.003799 7.564344 38 H 4.583037 11.781237 11.258077 6.901433 8.593763 39 H 2.675863 14.044900 13.147344 9.022792 9.925731 40 H 2.676413 13.174750 11.216046 8.454627 7.784059 41 H 4.595972 10.705841 8.910066 6.112055 5.971387 42 H 11.091435 5.195892 2.573445 4.785728 6.274773 43 H 11.396994 4.810546 3.531333 4.753234 7.328245 36 37 38 39 40 36 H 0.000000 37 H 5.552354 0.000000 38 H 6.593884 2.277488 0.000000 39 H 8.315464 4.705097 2.453575 0.000000 40 H 6.587630 6.322477 4.956500 4.303143 0.000000 41 H 4.190862 4.777812 4.296346 4.955259 2.475178 42 H 2.491864 7.491261 8.826970 10.691396 8.993508 43 H 3.229290 6.972472 8.523782 10.600527 9.605845 41 42 43 41 H 0.000000 42 H 6.653221 0.000000 43 H 7.231351 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257629 0.0643192 0.0619429 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4092150614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3750720502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2863 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452172 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004951 -0.000006320 0.000027067 2 9 0.000003520 -0.000000498 0.000000853 3 9 -0.000003915 -0.000000024 0.000000114 4 8 0.000000766 0.000000782 0.000003239 5 1 0.000000023 -0.000000005 -0.000002434 6 7 0.000000119 0.000002297 0.000001023 7 7 -0.000004485 0.000003443 0.000000724 8 7 -0.000001041 0.000000261 0.000001060 9 7 -0.000004195 0.000011561 -0.000002521 10 7 0.009149470 -0.013151138 -0.029208834 11 6 0.000000260 0.000001232 0.000000170 12 6 0.000004465 0.000000486 -0.000000456 13 6 0.000003824 -0.000000662 0.000002897 14 6 -0.000010915 -0.000000603 -0.000014825 15 6 0.000001176 0.000005169 0.000016097 16 6 -0.000002528 -0.000002560 -0.000001626 17 6 -0.000002279 -0.000004311 -0.000002680 18 6 -0.000000730 0.000002658 0.000000043 19 6 -0.000001646 -0.000006894 -0.000001335 20 6 0.000000966 0.000009302 -0.000001306 21 6 0.000008313 -0.000003525 0.000001853 22 6 -0.000006984 0.000023895 0.000022141 23 6 -0.000005782 -0.000018226 -0.000009544 24 6 0.000010134 0.000022321 0.000009821 25 6 0.000018105 -0.000033904 -0.000074664 26 6 -0.000045388 -0.000005165 0.000129852 27 6 -0.000043282 -0.000357572 -0.000053900 28 6 -0.000227405 0.000319372 0.000721543 29 6 0.000141465 0.000218729 -0.000256344 30 6 -0.000022963 0.000097021 0.000088422 31 6 -0.008955356 0.012866364 0.028584339 32 1 0.000000967 0.000001402 -0.000000029 33 1 -0.000000616 0.000002303 -0.000000117 34 1 -0.000000944 -0.000000271 0.000001805 35 1 -0.000001117 -0.000001934 0.000001482 36 1 0.000005506 -0.000006037 0.000002727 37 1 -0.000000197 -0.000003994 -0.000000848 38 1 -0.000002222 0.000008775 0.000016401 39 1 0.000005788 0.000001813 -0.000010081 40 1 -0.000001820 -0.000011598 -0.000005236 41 1 -0.000003725 0.000006096 0.000013082 42 1 -0.000004474 0.000003982 -0.000002032 43 1 0.000004098 0.000005979 0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.029208834 RMS 0.004104844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313572 RMS 0.002169244 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 -- RFO/linear search Update second derivatives using D2CorX and points 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329772 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99866 -0.00001 0.00000 -0.00001 -0.00001 2.99865 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55877 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A7 2.27727 0.00000 0.00000 0.00000 0.00000 2.27727 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89049 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96295 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00359 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11375 0.00000 0.00000 0.00000 0.00000 2.11375 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A30 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12869 -0.00001 0.00000 -0.00001 -0.00001 2.12868 A47 1.92577 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19520 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13233 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12360 -0.00000 0.00000 -0.00000 -0.00000 3.12360 D5 -0.84858 -0.00000 0.00000 -0.00000 -0.00000 -0.84858 D6 1.67865 0.00000 0.00000 0.00000 0.00000 1.67865 D7 2.90056 -0.00000 0.00000 -0.00000 -0.00000 2.90055 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84234 0.00000 0.00000 0.00001 0.00001 -0.84234 D21 -2.99679 0.00000 0.00000 0.00001 0.00001 -2.99678 D22 1.21349 0.00000 0.00000 0.00001 0.00001 1.21349 D23 2.27026 0.00000 0.00000 0.00001 0.00001 2.27026 D24 0.11581 0.00000 0.00000 0.00001 0.00001 0.11582 D25 -1.95710 0.00000 0.00000 0.00000 0.00000 -1.95709 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D30 1.17845 -0.00000 0.00000 -0.00000 -0.00000 1.17845 D31 -1.30558 -0.00000 0.00000 -0.00000 -0.00000 -1.30558 D32 -2.61152 -0.00000 0.00000 -0.00000 -0.00000 -2.61153 D33 -2.99306 -0.00000 0.00000 -0.00000 -0.00000 -2.99306 D34 0.80610 -0.00000 0.00000 -0.00000 -0.00000 0.80610 D35 -0.49984 -0.00000 0.00000 -0.00000 -0.00000 -0.49985 D36 -0.89596 -0.00000 0.00000 -0.00000 -0.00000 -0.89596 D37 2.90319 -0.00000 0.00000 -0.00000 -0.00000 2.90319 D38 1.59725 -0.00000 0.00000 -0.00000 -0.00000 1.59725 D39 -0.03286 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D40 -2.58404 -0.00000 0.00000 -0.00000 -0.00000 -2.58404 D41 2.44144 0.00000 0.00000 0.00000 0.00000 2.44144 D42 -0.10974 0.00000 0.00000 0.00000 0.00000 -0.10973 D43 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D44 2.67900 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39983 -0.00000 0.00000 -0.00000 -0.00000 -2.39983 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87282 -0.00000 0.00000 -0.00000 -0.00000 -2.87282 D48 0.28482 0.00000 0.00000 0.00000 0.00000 0.28482 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90598 0.00000 0.00000 0.00000 0.00000 2.90598 D51 2.31285 0.00000 0.00000 0.00000 0.00000 2.31286 D52 -0.81269 0.00000 0.00000 0.00000 0.00000 -0.81269 D53 0.01614 -0.00000 0.00000 -0.00000 -0.00000 0.01614 D54 3.06250 -0.00000 0.00000 -0.00000 -0.00000 3.06249 D55 -2.55515 0.00000 0.00000 0.00000 0.00000 -2.55515 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06719 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28068 0.00000 0.00000 0.00001 0.00001 2.28068 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49319 0.00000 0.00000 0.00000 0.00000 -2.49319 D71 -0.24880 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71496 D73 2.79695 -0.00000 0.00000 -0.00000 -0.00000 2.79695 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05400 0.00001 0.00000 0.00002 0.00002 -0.05398 D76 3.07095 0.00001 0.00000 0.00002 0.00002 3.07097 D77 1.28327 0.00001 0.00000 0.00001 0.00001 1.28328 D78 -1.87496 0.00001 0.00000 0.00001 0.00001 -1.87496 D79 -2.67171 0.00001 0.00000 0.00001 0.00001 -2.67170 D80 0.45324 0.00001 0.00000 0.00001 0.00001 0.45326 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D82 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D83 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12265 D84 0.00914 -0.00000 0.00000 -0.00000 -0.00000 0.00914 D85 -2.95846 0.00001 0.00000 0.00001 0.00001 -2.95845 D86 0.18375 0.00001 0.00000 0.00001 0.00001 0.18375 D87 0.19335 0.00001 0.00000 0.00001 0.00001 0.19336 D88 -2.94764 0.00001 0.00000 0.00001 0.00001 -2.94763 D89 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D90 0.02128 0.00000 0.00000 0.00000 0.00000 0.02128 D91 0.00878 0.00000 0.00000 0.00000 0.00000 0.00878 D92 -3.12091 0.00000 0.00000 0.00000 0.00000 -3.12091 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12517 0.00000 0.00000 0.00000 0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044208 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725110 5.242215 7.314033 2 9 0 -1.080017 8.010289 3.879323 3 9 0 3.941844 9.709619 4.072333 4 8 0 3.115130 5.632664 4.851589 5 1 0 3.283924 5.417989 3.912460 6 7 0 5.203850 7.490321 0.929139 7 7 0 4.350182 6.050476 2.435667 8 7 0 4.956980 7.086055 3.063643 9 7 0 2.066690 7.505265 8.474794 10 7 0 -0.532253 9.406144 15.366000 11 6 0 4.522251 6.341898 1.158847 12 6 0 5.454912 7.931744 2.151050 13 6 0 4.960997 7.155169 4.514921 14 6 0 3.562950 6.916653 5.055683 15 6 0 2.448922 8.029998 4.955379 16 6 0 1.092596 7.556885 4.615762 17 6 0 0.153302 8.430982 4.205483 18 6 0 0.393794 9.849882 4.344537 19 6 0 1.683020 10.263449 4.327786 20 6 0 2.691278 9.393857 4.472427 21 6 0 3.118249 7.538551 6.307588 22 6 0 2.337100 6.872423 7.369916 23 6 0 1.065352 5.466471 8.880120 24 6 0 1.345254 6.720984 9.346984 25 6 0 0.942677 7.282411 10.651247 26 6 0 0.402728 6.472236 11.658222 27 6 0 0.018807 7.014462 12.873949 28 6 0 0.177207 8.386693 13.101396 29 6 0 0.722059 9.206008 12.106479 30 6 0 1.100299 8.652381 10.893488 31 6 0 -0.216847 8.953025 14.359524 32 1 0 4.143176 5.702768 0.374790 33 1 0 5.979737 8.837037 2.416431 34 1 0 0.857039 6.505365 4.713961 35 1 0 -0.447365 10.487306 4.612273 36 1 0 3.762979 8.311963 6.712140 37 1 0 0.507436 4.674358 9.357506 38 1 0 0.287935 5.405295 11.503208 39 1 0 -0.397039 6.379916 13.648086 40 1 0 0.845363 10.268152 12.284756 41 1 0 1.522456 9.280678 10.118531 42 1 0 5.360791 8.121009 4.809517 43 1 0 5.604147 6.364953 4.910031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227638 0.000000 3 F 5.948128 5.305098 0.000000 4 O 2.854512 4.919112 4.232288 0.000000 5 H 3.745864 5.075933 4.344710 0.978028 0.000000 6 N 7.610683 6.961389 4.049396 4.816561 4.108635 7 N 5.598459 5.950804 4.029236 2.745287 1.928176 8 N 5.648942 6.161564 2.988485 2.949831 2.510388 9 N 2.566211 5.592420 5.268495 4.211114 5.162681 10 N 9.341743 11.584135 12.151401 11.751400 12.714250 11 C 6.849789 6.447474 4.490748 4.014890 3.157443 12 C 6.913855 6.760059 3.023498 4.248913 3.759617 13 C 4.686725 6.134253 2.785636 2.416318 2.488640 14 C 3.358802 4.912942 2.985162 1.375073 1.905468 15 C 3.722752 3.689403 2.414480 2.490345 2.933853 16 C 3.610877 2.338410 3.612173 2.801586 3.141883 17 C 4.722488 1.343294 4.000712 4.125587 4.354857 18 C 5.641002 2.402633 3.561240 5.044571 5.308598 19 C 5.842280 3.593357 2.339716 4.875395 5.119948 20 C 5.122922 4.060628 1.350443 3.803944 4.058610 21 C 2.868263 4.872826 3.223074 2.398406 3.203259 22 C 1.742192 5.015542 4.636695 2.912783 3.868573 23 C 1.714118 6.006795 7.028039 4.523082 5.440777 24 C 2.542428 6.118787 6.595162 4.952321 5.915259 25 C 3.988935 7.104931 7.626825 6.409154 7.373517 26 C 4.704639 8.066933 8.975060 7.375111 8.331240 27 C 6.079885 9.116050 10.006125 8.709469 9.670470 28 C 6.765894 9.314984 9.871505 9.180163 10.144035 29 C 6.299628 8.506663 8.669957 8.433802 9.383720 30 C 4.983184 7.373233 7.464603 7.048602 7.997766 31 C 8.196356 10.557860 11.121755 10.607907 11.571215 32 H 7.362896 6.699862 5.455934 4.593857 3.651647 33 H 7.416947 7.256975 2.767023 4.940038 4.603846 34 H 3.018190 2.591062 4.493880 2.424773 2.777510 35 H 6.287299 2.659526 4.490155 6.026292 6.333264 36 H 3.733436 5.618760 2.992326 3.325658 4.054971 37 H 2.445603 6.607490 8.067345 5.293553 6.157142 38 H 4.431846 8.171958 9.332532 7.231097 8.160611 39 H 6.776291 9.927402 11.027596 9.501162 10.452617 40 H 7.123349 8.913829 8.794547 9.049396 9.978277 41 H 4.920921 6.878551 6.526404 6.601917 7.519206 42 H 5.270506 6.508573 2.254004 3.352108 3.524827 43 H 4.699648 6.960426 3.827764 2.595162 2.697281 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171837 6.618293 6.148989 0.000000 10 N 15.652355 14.222946 13.669765 7.606350 0.000000 11 C 1.355072 1.320910 2.090695 7.804248 15.387683 12 C 1.323236 2.200138 1.340132 7.186910 14.582692 13 C 3.609590 2.432435 1.452928 4.917335 12.368856 14 C 4.477724 2.869578 2.437260 3.778304 11.369736 15 C 4.908308 3.725888 3.280251 3.578789 10.916145 16 C 5.522502 4.199280 4.190969 3.980408 11.028486 17 C 6.093219 5.139345 5.117416 4.769174 11.223994 18 C 6.353669 5.807949 5.486537 5.035358 11.069196 19 C 5.624703 5.333199 4.734206 4.995243 11.290907 20 C 4.742506 4.251888 3.527609 4.469433 11.360512 21 C 5.768862 4.327101 3.756176 2.409080 9.943284 22 C 7.076982 5.392115 5.045136 1.301678 8.865116 23 C 9.189191 7.256869 7.183260 2.307303 7.754998 24 C 9.291973 7.566074 7.256598 1.377056 6.853004 25 C 10.616978 8.979116 8.586322 2.459679 5.377225 26 C 11.798326 10.040707 9.746013 3.737664 4.819712 27 C 13.030334 11.342302 10.983295 4.877220 3.497731 28 C 13.199791 11.688859 11.193497 5.074693 2.582836 29 C 12.164004 10.800244 10.207921 4.229622 3.498261 30 C 10.838717 9.426897 8.867573 2.846027 4.820450 31 C 14.556741 13.094308 12.563876 6.476156 1.147951 32 H 2.151204 2.100230 3.131404 8.553997 16.134157 33 H 2.151205 3.228118 2.128581 7.334120 14.505904 34 H 5.847203 4.195187 4.457608 4.075159 11.127021 35 H 7.381303 6.887636 6.570670 5.489272 10.808272 36 H 6.016171 4.873126 4.029891 2.575871 9.722939 37 H 10.051036 8.035686 8.076350 3.350296 7.718338 38 H 11.845864 9.956827 9.790362 4.092082 5.621446 39 H 13.941829 12.180435 11.882533 5.839463 3.482465 40 H 12.476490 11.272848 10.585843 4.862201 3.483525 41 H 10.059969 8.800946 8.147624 2.479951 5.636798 42 H 3.934430 3.308112 2.069365 4.966337 12.158078 43 H 4.156224 2.791738 2.085177 5.149898 12.499261 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480968 2.536712 0.000000 14 C 4.054125 3.612038 1.517844 0.000000 15 C 4.643493 4.112164 2.696266 1.578181 0.000000 16 C 5.018863 5.024453 3.890511 2.589609 1.476075 17 C 5.721362 5.707627 4.983712 3.826451 2.448061 18 C 6.284801 5.839996 5.305643 4.376426 2.812233 19 C 5.786360 4.939858 4.521234 3.907046 2.443109 20 C 4.862790 3.894129 3.188283 2.690081 1.467001 21 C 5.469253 4.784496 2.599300 1.466896 1.586816 22 C 6.605582 6.170857 3.887902 2.619225 2.680014 23 C 8.504974 8.403939 6.089558 4.792426 4.887691 24 C 8.791052 8.374766 6.050699 4.834432 4.713576 25 C 10.188404 9.645479 7.336048 6.189504 5.938904 26 C 11.279376 10.864670 8.501234 7.333351 7.179251 27 C 12.568888 12.057082 9.711766 8.584626 8.345090 28 C 12.871871 12.164343 9.906002 8.851993 8.464368 29 C 11.937137 11.096587 8.933438 7.938863 7.450054 30 C 10.574088 9.793478 7.604786 6.569428 6.121053 31 C 14.266566 13.500322 11.267589 10.246713 9.818159 32 H 1.080246 3.137529 4.463069 4.870414 5.410018 33 H 3.151429 1.079548 2.875790 4.061328 4.423146 34 H 5.108751 5.453761 4.159848 2.758240 2.217404 35 H 7.335369 6.886610 6.353188 5.387838 3.813734 36 H 5.941104 4.879626 2.757026 2.175029 2.211891 37 H 9.279948 9.328510 7.031306 5.733214 5.865868 38 H 11.216615 10.979229 8.586952 7.387863 7.377872 39 H 13.423187 12.993666 10.617170 9.476234 9.294376 40 H 12.358027 11.375357 9.327350 8.418868 7.829464 41 H 9.895006 8.986913 6.909545 5.948501 5.392651 42 H 4.146779 2.666858 1.086033 2.177912 2.916940 43 H 3.904153 3.176332 1.092793 2.119451 3.567895 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785143 2.390173 1.354039 0.000000 20 C 2.439426 2.727583 2.345794 1.339289 0.000000 21 C 2.639295 3.742484 4.076575 3.661224 2.644291 22 C 3.098813 4.148700 4.668470 4.602329 3.857268 23 C 4.749244 5.610026 6.343248 6.642007 6.123377 24 C 4.811136 5.547961 5.976600 6.152682 5.719907 25 C 6.043583 6.594710 6.831381 7.029997 6.759706 26 C 7.158815 7.709878 8.055964 8.351511 8.087582 27 C 8.345352 8.784470 8.996170 9.293138 9.131768 28 C 8.575110 8.896055 8.880901 9.097578 9.044006 29 C 7.679046 7.959264 7.795516 7.908837 7.886182 30 C 6.372599 6.758345 6.694917 6.785540 6.656653 31 C 9.929992 10.174187 10.073589 10.293808 10.315338 32 H 5.543431 6.167371 6.856771 6.517542 5.702875 33 H 5.509991 6.108431 5.995515 4.914235 3.918052 34 H 1.082046 2.112297 3.396596 3.867114 3.430184 35 H 3.310417 2.180538 1.088826 2.160922 3.326600 36 H 3.477915 4.396278 4.395696 3.717482 2.708385 37 H 5.579920 6.385998 7.206165 7.610389 7.134902 38 H 7.260422 7.901246 8.426869 8.776936 8.433064 39 H 9.229689 9.678455 9.961029 10.309048 10.139737 40 H 8.137910 8.314373 7.964041 8.000942 8.074917 41 H 5.782449 6.128678 5.910742 5.875743 5.766927 42 H 4.309672 5.251560 5.279798 4.283470 2.976587 43 H 4.675616 5.871676 6.293829 5.559902 4.224992 21 22 23 24 25 21 C 0.000000 22 C 1.477316 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612459 2.217091 1.367519 0.000000 25 C 4.864782 3.588822 2.539602 1.475930 0.000000 26 C 6.094290 4.721389 3.027950 2.508396 1.400688 27 C 7.279994 5.974030 4.409331 3.779560 2.421928 28 C 7.451504 6.309360 5.209191 4.270191 2.794390 29 C 6.492248 5.521686 4.950897 3.765439 2.422107 30 C 5.132565 4.136846 3.768938 2.486357 1.400123 31 C 8.829342 7.726977 6.619966 5.705061 4.229274 32 H 6.294336 7.318592 9.048175 9.453328 10.878605 33 H 5.001528 6.454884 8.791540 8.601668 9.777579 34 H 2.952997 3.062582 4.298788 4.663663 5.988531 35 H 4.927763 5.331531 6.761036 6.310004 6.976588 36 H 1.085129 2.130277 4.480419 3.913951 4.952843 37 H 4.931729 3.482768 1.080097 2.211499 2.943661 38 H 6.289351 4.841038 2.736551 2.738295 2.162888 39 H 8.220864 6.865384 5.070155 4.653106 3.404465 40 H 6.952933 6.157265 5.890338 4.632796 3.404772 41 H 4.483843 3.744092 4.036184 2.679313 2.147790 42 H 2.759070 4.154193 6.485921 6.218779 7.372164 43 H 3.083859 4.120941 6.096682 6.160477 7.452020 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788623 2.426200 1.399286 0.000000 30 C 2.413391 2.788301 2.407809 1.385971 0.000000 31 C 3.719572 2.453669 1.434885 2.453926 3.720035 32 H 11.912131 13.227242 13.597753 12.712564 11.340297 33 H 11.050159 12.174323 12.167196 11.030701 9.782818 34 H 6.959186 8.218712 8.622682 7.871533 6.546405 35 H 8.154069 8.974031 8.767432 7.692360 6.724275 36 H 6.256166 7.325996 7.327069 6.256629 4.968846 37 H 2.921750 4.252084 5.282726 5.304599 4.305275 38 H 1.084236 2.130910 3.384553 3.872702 3.402243 39 H 2.146558 1.083912 2.157726 3.408186 3.872199 40 H 3.872654 3.408349 2.157133 1.084037 2.147402 41 H 3.392902 3.871566 3.392107 2.144329 1.083297 42 H 8.614267 9.736339 9.782402 8.714397 7.446399 43 H 8.520818 9.748942 10.031828 9.148511 7.830628 31 32 33 34 35 31 C 0.000000 32 H 15.004891 0.000000 33 H 13.455429 4.167122 0.000000 34 H 10.009054 5.501933 6.079258 0.000000 35 H 9.869957 7.868999 6.989474 4.191380 0.000000 36 H 8.644793 6.863997 4.862390 3.962450 5.183489 37 H 6.622066 9.745020 9.769979 5.003731 7.564340 38 H 4.582546 11.781047 11.258019 6.901298 8.593746 39 H 2.675724 14.044660 13.147274 9.022586 9.925679 40 H 2.676287 13.174430 11.215781 8.454328 7.783712 41 H 4.595492 10.705611 8.909912 6.111835 5.971182 42 H 11.090759 5.195891 2.573452 4.785731 6.274787 43 H 11.396271 4.810545 3.531333 4.753230 7.328250 36 37 38 39 40 36 H 0.000000 37 H 5.552359 0.000000 38 H 6.593860 2.277386 0.000000 39 H 8.315402 4.704900 2.453483 0.000000 40 H 6.587352 6.322461 4.956705 4.303558 0.000000 41 H 4.190687 4.777824 4.296506 4.955466 2.475094 42 H 2.491875 7.491239 8.826917 10.691320 8.993248 43 H 3.229294 6.972417 8.523675 10.600380 9.605600 41 42 43 41 H 0.000000 42 H 6.653066 0.000000 43 H 7.231191 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258454 0.0643763 0.0619955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2810170050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2468637487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3312 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3129 2947. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464443 A.U. after 11 cycles NFock= 11 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 0.000022228 -0.000000584 -0.000017617 2 9 -0.000003575 -0.000002767 -0.000001284 3 9 0.000000968 0.000001915 -0.000000715 4 8 0.000005183 -0.000000534 -0.000005566 5 1 -0.000000168 0.000002575 0.000001263 6 7 -0.000000452 0.000001908 -0.000001045 7 7 -0.000002654 0.000004823 -0.000001335 8 7 0.000001048 0.000000229 -0.000001039 9 7 -0.000003661 -0.000007370 -0.000001384 10 7 -0.008298607 0.011923044 0.026485332 11 6 0.000000828 0.000001996 -0.000000399 12 6 0.000003712 -0.000001104 0.000000728 13 6 0.000000063 -0.000000151 0.000003311 14 6 -0.000009339 -0.000000392 -0.000006280 15 6 -0.000002910 0.000014697 0.000005353 16 6 0.000003577 -0.000000825 -0.000002317 17 6 0.000002246 0.000001660 0.000000141 18 6 -0.000002680 -0.000003138 -0.000000342 19 6 -0.000001853 0.000004424 -0.000000817 20 6 -0.000002517 -0.000007409 0.000000339 21 6 0.000009846 -0.000010814 0.000000493 22 6 -0.000002538 -0.000015277 -0.000022693 23 6 -0.000001811 0.000018638 0.000003912 24 6 -0.000004239 -0.000023190 -0.000007047 25 6 -0.000019128 0.000030160 0.000066376 26 6 0.000054294 -0.000000053 -0.000113067 27 6 0.000038551 0.000321752 0.000048322 28 6 0.000205888 -0.000292473 -0.000654097 29 6 -0.000129340 -0.000200351 0.000232787 30 6 0.000006856 -0.000087077 -0.000085066 31 6 0.008119706 -0.011671699 -0.025918585 32 1 0.000000977 0.000001401 -0.000000192 33 1 -0.000000680 0.000002305 0.000000064 34 1 0.000000253 -0.000000069 0.000004114 35 1 -0.000001916 -0.000001184 0.000000609 36 1 0.000006563 -0.000004312 -0.000000050 37 1 0.000001170 0.000002694 -0.000000216 38 1 0.000006752 -0.000010763 -0.000014418 39 1 -0.000003263 -0.000005046 0.000009325 40 1 -0.000001391 0.000008668 0.000004956 41 1 0.000002733 -0.000006746 -0.000011327 42 1 -0.000004895 0.000004706 -0.000002236 43 1 0.000004176 0.000005732 0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.026485332 RMS 0.003722178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207989 RMS 0.001967022 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 -- RFO/linear search Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329688 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77222 R25 2.99865 0.00000 0.00000 0.00001 0.00001 2.99865 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04713 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A7 2.27727 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00359 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A30 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12868 0.00000 0.00000 0.00000 0.00000 2.12868 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92577 A48 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19520 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13233 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12360 -0.00000 0.00000 -0.00000 -0.00000 3.12359 D5 -0.84858 -0.00000 0.00000 -0.00000 -0.00000 -0.84858 D6 1.67865 -0.00000 0.00000 -0.00000 -0.00000 1.67865 D7 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84234 0.00000 0.00000 0.00000 0.00000 -0.84233 D21 -2.99678 0.00000 0.00000 0.00001 0.00001 -2.99678 D22 1.21349 0.00000 0.00000 0.00001 0.00001 1.21350 D23 2.27026 0.00000 0.00000 0.00000 0.00000 2.27027 D24 0.11582 0.00000 0.00000 0.00001 0.00001 0.11582 D25 -1.95709 0.00000 0.00000 0.00001 0.00001 -1.95709 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D30 1.17845 -0.00000 0.00000 -0.00000 -0.00000 1.17844 D31 -1.30558 -0.00000 0.00000 -0.00000 -0.00000 -1.30559 D32 -2.61153 -0.00000 0.00000 -0.00000 -0.00000 -2.61153 D33 -2.99306 -0.00000 0.00000 -0.00000 -0.00000 -2.99306 D34 0.80610 -0.00000 0.00000 -0.00000 -0.00000 0.80609 D35 -0.49985 -0.00000 0.00000 -0.00000 -0.00000 -0.49985 D36 -0.89596 -0.00000 0.00000 -0.00000 -0.00000 -0.89597 D37 2.90319 -0.00000 0.00000 -0.00000 -0.00000 2.90319 D38 1.59725 -0.00000 0.00000 -0.00000 -0.00000 1.59725 D39 -0.03286 0.00000 0.00000 0.00001 0.00001 -0.03285 D40 -2.58404 0.00000 0.00000 0.00001 0.00001 -2.58403 D41 2.44144 0.00000 0.00000 0.00000 0.00000 2.44145 D42 -0.10973 0.00000 0.00000 0.00001 0.00001 -0.10973 D43 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39983 -0.00000 0.00000 -0.00000 -0.00000 -2.39983 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87282 0.00000 0.00000 0.00000 0.00000 -2.87281 D48 0.28482 0.00000 0.00000 0.00001 0.00001 0.28483 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90598 0.00000 0.00000 0.00000 0.00000 2.90598 D51 2.31286 0.00000 0.00000 0.00000 0.00000 2.31286 D52 -0.81269 0.00000 0.00000 0.00000 0.00000 -0.81269 D53 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D54 3.06249 -0.00000 0.00000 -0.00000 -0.00000 3.06249 D55 -2.55515 0.00000 0.00000 0.00000 0.00000 -2.55515 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28068 -0.00000 0.00000 -0.00000 -0.00000 2.28068 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49319 0.00000 0.00000 0.00000 0.00000 -2.49319 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71496 D73 2.79695 -0.00000 0.00000 -0.00000 -0.00000 2.79695 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05398 0.00001 0.00000 0.00001 0.00001 -0.05397 D76 3.07097 0.00001 0.00000 0.00001 0.00001 3.07098 D77 1.28328 0.00001 0.00000 0.00002 0.00002 1.28330 D78 -1.87496 0.00001 0.00000 0.00002 0.00002 -1.87494 D79 -2.67170 0.00001 0.00000 0.00001 0.00001 -2.67168 D80 0.45326 0.00001 0.00000 0.00001 0.00001 0.45327 D81 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D83 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12265 D84 0.00914 0.00000 0.00000 0.00000 0.00000 0.00914 D85 -2.95845 0.00001 0.00000 0.00002 0.00002 -2.95843 D86 0.18375 0.00001 0.00000 0.00002 0.00002 0.18377 D87 0.19336 0.00001 0.00000 0.00002 0.00002 0.19337 D88 -2.94763 0.00001 0.00000 0.00002 0.00002 -2.94761 D89 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D90 0.02128 0.00000 0.00000 0.00000 0.00000 0.02129 D91 0.00878 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D92 -3.12091 0.00000 0.00000 0.00000 0.00000 -3.12091 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725296 5.241884 7.313301 2 9 0 -1.079828 8.010204 3.878721 3 9 0 3.942040 9.709508 4.071875 4 8 0 3.115332 5.632505 4.850820 5 1 0 3.284131 5.417910 3.911676 6 7 0 5.204094 7.490496 0.928526 7 7 0 4.350408 6.050523 2.434922 8 7 0 4.957192 7.086052 3.062995 9 7 0 2.066858 7.504864 8.474191 10 7 0 -0.539559 9.416078 15.389367 11 6 0 4.522496 6.342052 1.158129 12 6 0 5.455134 7.931818 2.150479 13 6 0 4.961188 7.155051 4.514280 14 6 0 3.563140 6.916482 5.055017 15 6 0 2.449109 8.029829 4.954793 16 6 0 1.092785 7.556744 4.615137 17 6 0 0.153493 8.430873 4.204918 18 6 0 0.393986 9.849762 4.344075 19 6 0 1.683214 10.263329 4.327359 20 6 0 2.691470 9.393720 4.471942 21 6 0 3.118431 7.538282 6.306971 22 6 0 2.337279 6.872078 7.369259 23 6 0 1.065533 5.466075 8.879423 24 6 0 1.345419 6.720556 9.346371 25 6 0 0.942827 7.281932 10.650708 26 6 0 0.402926 6.471798 11.657632 27 6 0 0.018999 7.014075 12.873454 28 6 0 0.177323 8.386095 13.101007 29 6 0 0.722078 9.205309 12.106237 30 6 0 1.100380 8.651807 10.893091 31 6 0 -0.216888 8.952573 14.359665 32 1 0 4.143436 5.702985 0.374012 33 1 0 5.979951 8.837092 2.415943 34 1 0 0.857227 6.505218 4.713261 35 1 0 -0.447174 10.487167 4.611854 36 1 0 3.763162 8.311665 6.711579 37 1 0 0.507621 4.673938 9.356766 38 1 0 0.288139 5.404851 11.502596 39 1 0 -0.396832 6.379484 13.647575 40 1 0 0.845355 10.267452 12.284594 41 1 0 1.522516 9.280200 10.118192 42 1 0 5.360970 8.120872 4.808955 43 1 0 5.604342 6.364810 4.909335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227681 0.000000 3 F 5.948148 5.305102 0.000000 4 O 2.854574 4.919125 4.232275 0.000000 5 H 3.745932 5.075945 4.344689 0.978027 0.000000 6 N 7.610758 6.961424 4.049375 4.816580 4.108656 7 N 5.598543 5.950829 4.029212 2.745308 1.928198 8 N 5.649000 6.161580 2.988460 2.949841 2.510396 9 N 2.566206 5.592436 5.268505 4.211157 5.162720 10 N 9.368901 11.608761 12.176060 11.778566 12.741403 11 C 6.849879 6.447510 4.490725 4.014914 3.157468 12 C 6.913911 6.760081 3.023475 4.248925 3.759628 13 C 4.686760 6.134256 2.785612 2.416318 2.488637 14 C 3.358838 4.912947 2.985151 1.375072 1.905464 15 C 3.722781 3.689405 2.414479 2.490346 2.933851 16 C 3.610919 2.338414 3.612171 2.801595 3.141889 17 C 4.722527 1.343297 4.000712 4.125596 4.354863 18 C 5.641031 2.402635 3.561243 5.044578 5.308599 19 C 5.842305 3.593361 2.339720 4.875398 5.119943 20 C 5.122944 4.060630 1.350445 3.803938 4.058598 21 C 2.868269 4.872832 3.223074 2.398410 3.203260 22 C 1.742179 5.015557 4.636702 2.912807 3.868594 23 C 1.714144 6.006845 7.028053 4.523164 5.440865 24 C 2.542470 6.118840 6.595194 4.952416 5.915353 25 C 3.989028 7.105021 7.626890 6.409297 7.373659 26 C 4.704739 8.067013 8.975065 7.375245 8.331378 27 C 6.080083 9.116189 10.006168 8.709688 9.670693 28 C 6.766079 9.315164 9.871664 9.180400 10.144269 29 C 6.299796 8.506889 8.670256 8.434078 9.383994 30 C 4.983271 7.373353 7.464767 7.048776 7.997938 31 C 8.197106 10.558547 11.122421 10.608707 11.572012 32 H 7.362998 6.699905 5.455912 4.593884 3.651675 33 H 7.416988 7.256993 2.767002 4.940045 4.603853 34 H 3.018239 2.591066 4.493876 2.424785 2.777524 35 H 6.287324 2.659527 4.490160 6.026300 6.333266 36 H 3.733433 5.618764 2.992323 3.325659 4.054966 37 H 2.445618 6.607544 8.067359 5.293634 6.157233 38 H 4.431949 8.172066 9.332560 7.231249 8.160772 39 H 6.776474 9.927549 11.027643 9.501377 10.452839 40 H 7.123509 8.914044 8.794857 9.049669 9.978549 41 H 4.921030 6.878669 6.526588 6.602117 7.519403 42 H 5.270526 6.508568 2.253977 3.352106 3.524823 43 H 4.699681 6.960432 3.827739 2.595162 2.697280 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171873 6.618344 6.149022 0.000000 10 N 15.678435 14.249785 13.696084 7.633204 0.000000 11 C 1.355071 1.320910 2.090696 7.804297 15.414349 12 C 1.323236 2.200136 1.340132 7.186935 14.608475 13 C 3.609593 2.432440 1.452930 4.917358 12.395078 14 C 4.477739 2.869595 2.437270 3.778333 11.396443 15 C 4.908324 3.725901 3.280258 3.578807 10.942310 16 C 5.522531 4.199303 4.190982 3.980428 11.054668 17 C 6.093244 5.139363 5.117426 4.769188 11.249127 18 C 6.353679 5.807956 5.486538 5.035365 11.093154 19 C 5.624701 5.333196 4.734199 4.995250 11.314883 20 C 4.742503 4.251881 3.527600 4.469442 11.385526 21 C 5.768877 4.327119 3.756186 2.409100 9.969801 22 C 7.077013 5.392154 5.045160 1.301698 8.892146 23 C 9.189272 7.256967 7.183325 2.307277 7.781915 24 C 9.292055 7.566177 7.256673 1.377067 6.880173 25 C 10.617096 8.979261 8.586436 2.459751 5.404344 26 C 11.798418 10.040840 9.746098 3.737672 4.845916 27 C 13.030483 11.342508 10.983443 4.877306 3.522985 28 C 13.199993 11.689094 11.193701 5.074874 2.609861 29 C 12.164303 10.800546 10.208216 4.229859 3.523506 30 C 10.838896 9.427088 8.867750 2.846162 4.846649 31 C 14.557479 13.095098 12.564623 6.476895 1.174410 32 H 2.151204 2.100231 3.131405 8.554053 16.161014 33 H 2.151205 3.228116 2.128580 7.334132 14.530965 34 H 5.847242 4.195222 4.457629 4.075180 11.153625 35 H 7.381312 6.887644 6.570671 5.489274 10.830999 36 H 6.016170 4.873132 4.029888 2.575883 9.748699 37 H 10.051124 8.035791 8.076418 3.350270 7.744466 38 H 11.845990 9.956989 9.790472 4.092082 5.646416 39 H 13.941984 12.180644 11.882683 5.839534 3.503586 40 H 12.476793 11.273150 10.586141 4.862420 3.504631 41 H 10.060170 8.801161 8.147827 2.480094 5.661793 42 H 3.934427 3.308113 2.069364 4.966345 12.183551 43 H 4.156225 2.791746 2.085178 5.149923 12.525526 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480973 2.536712 0.000000 14 C 4.054142 3.612048 1.517844 0.000000 15 C 4.643510 4.112174 2.696262 1.578180 0.000000 16 C 5.018894 5.024471 3.890511 2.589610 1.476072 17 C 5.721388 5.707642 4.983710 3.826453 2.448061 18 C 6.284813 5.839999 5.305636 4.376426 2.812234 19 C 5.786360 4.939852 4.521222 3.907044 2.443111 20 C 4.862787 3.894123 3.188268 2.690073 1.466998 21 C 5.469272 4.784504 2.599300 1.466898 1.586820 22 C 6.605622 6.170879 3.887914 2.619241 2.680026 23 C 8.505075 8.403998 6.089601 4.792473 4.887723 24 C 8.791154 8.374830 6.050758 4.834500 4.713627 25 C 10.188546 9.645578 7.336149 6.189617 5.938997 26 C 11.279506 10.864733 8.501298 7.333432 7.179302 27 C 12.569086 12.057197 9.711894 8.584778 8.345201 28 C 12.872101 12.164528 9.906196 8.852202 8.464558 29 C 11.937441 11.096879 8.933724 7.939148 7.450338 30 C 10.574277 9.793648 7.604955 6.569600 6.121218 31 C 14.267345 13.501037 11.268326 10.247476 9.818891 32 H 1.080246 3.137528 4.463074 4.870433 5.410037 33 H 3.151428 1.079548 2.875788 4.061333 4.423153 34 H 5.108794 5.453787 4.159853 2.758242 2.217400 35 H 7.335381 6.886612 6.353180 5.387839 3.813735 36 H 5.941109 4.879620 2.757017 2.175027 2.211891 37 H 9.280059 9.328572 7.031349 5.733258 5.865898 38 H 11.216778 10.979321 8.587033 7.387959 7.377942 39 H 13.423392 12.993786 10.617295 9.476381 9.294486 40 H 12.358331 11.375655 9.327641 8.419153 7.829748 41 H 9.895218 8.987106 6.909743 5.948702 5.392837 42 H 4.146779 2.666853 1.086033 2.177911 2.916932 43 H 3.904159 3.176329 1.092793 2.119450 3.567891 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412411 1.445838 0.000000 19 C 2.785143 2.390174 1.354040 0.000000 20 C 2.439422 2.727582 2.345795 1.339293 0.000000 21 C 2.639296 3.742487 4.076580 3.661229 2.644292 22 C 3.098826 4.148713 4.668483 4.602341 3.857276 23 C 4.749292 5.610066 6.343269 6.642022 6.123394 24 C 4.811196 5.548010 5.976631 6.152709 5.719940 25 C 6.043685 6.594796 6.831442 7.030053 6.759775 26 C 7.158893 7.709938 8.055981 8.351512 8.087595 27 C 8.345496 8.784584 8.996224 9.293170 9.131824 28 C 8.575307 8.896234 8.881054 9.097726 9.044170 29 C 7.679308 7.959516 7.795776 7.909118 7.886473 30 C 6.372748 6.758481 6.695050 6.785686 6.656812 31 C 9.930731 10.174883 10.074233 10.294447 10.316018 32 H 5.543468 6.167403 6.856787 6.517544 5.702873 33 H 5.510003 6.108442 5.995515 4.914226 3.918045 34 H 1.082046 2.112298 3.396596 3.867114 3.430179 35 H 3.310418 2.180538 1.088826 2.160924 3.326603 36 H 3.477914 4.396279 4.395698 3.717483 2.708383 37 H 5.579968 6.386041 7.206188 7.610404 7.134918 38 H 7.260523 7.901332 8.426913 8.776963 8.433100 39 H 9.229834 9.678576 9.961091 10.309087 10.139796 40 H 8.138164 8.314617 7.964298 8.001226 8.075213 41 H 5.782611 6.128817 5.910873 5.875893 5.767103 42 H 4.309664 5.251550 5.279782 4.283450 2.976567 43 H 4.675618 5.871675 6.293823 5.559891 4.224977 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889208 2.423794 0.000000 24 C 3.612506 2.217141 1.367516 0.000000 25 C 4.864877 3.588925 2.539654 1.475981 0.000000 26 C 6.094336 4.721449 3.028031 2.508406 1.400609 27 C 7.280108 5.974173 4.409514 3.779663 2.421942 28 C 7.451700 6.309564 5.209338 4.270335 2.794483 29 C 6.492532 5.521938 4.950975 3.765556 2.422121 30 C 5.132735 4.136997 3.768946 2.486386 1.400046 31 C 8.830088 7.727742 6.620674 5.705771 4.229934 32 H 6.294358 7.318638 9.048294 9.453442 10.878761 33 H 5.001530 6.454896 8.791577 8.601711 9.777653 34 H 2.952995 3.062592 4.298851 4.663734 5.988648 35 H 4.927767 5.331541 6.761050 6.310024 6.976632 36 H 1.085130 2.130281 4.480416 3.913980 4.952916 37 H 4.931739 3.482766 1.080095 2.211484 2.943693 38 H 6.289404 4.841095 2.736627 2.738289 2.162814 39 H 8.220971 6.865512 5.070316 4.653184 3.404454 40 H 6.953216 6.157508 5.890406 4.632891 3.404763 41 H 4.484042 3.744265 4.036202 2.679337 2.147717 42 H 2.759065 4.154196 6.485941 6.218816 7.372237 43 H 3.083856 4.120952 6.096729 6.160541 7.452127 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788402 2.425788 1.399085 0.000000 30 C 2.413173 2.788080 2.407807 1.386074 0.000000 31 C 3.720134 2.454026 1.435451 2.454276 3.720590 32 H 11.912286 13.227470 13.597997 12.712870 11.340492 33 H 11.050187 12.174394 12.167353 11.030984 9.782974 34 H 6.959296 8.218900 8.622892 7.871776 6.546546 35 H 8.154069 8.974058 8.767567 7.692600 6.724389 36 H 6.256176 7.326063 7.327249 6.256926 4.969019 37 H 2.921857 4.252303 5.282854 5.304612 4.305241 38 H 1.084246 2.131030 3.384526 3.872488 3.402052 39 H 2.146627 1.083921 2.157516 3.407781 3.871987 40 H 3.872442 3.407944 2.156920 1.084046 2.147470 41 H 3.392709 3.871350 3.392072 2.144442 1.083302 42 H 8.614291 9.736415 9.782570 8.714680 7.446558 43 H 8.520896 9.749091 10.032029 9.148788 7.830795 31 32 33 34 35 31 C 0.000000 32 H 15.005690 0.000000 33 H 13.456100 4.167121 0.000000 34 H 10.009815 5.501983 6.079277 0.000000 35 H 9.870554 7.869016 6.989472 4.191381 0.000000 36 H 8.645506 6.864005 4.862377 3.962447 5.183491 37 H 6.622736 9.745150 9.770019 5.003794 7.564355 38 H 4.583037 11.781238 11.258075 6.901430 8.593774 39 H 2.675862 14.044898 13.147348 9.022774 9.925717 40 H 2.676413 13.174735 11.216072 8.454563 7.783948 41 H 4.595972 10.705827 8.910090 6.111990 5.971282 42 H 11.091451 5.195891 2.573444 4.785728 6.274770 43 H 11.397015 4.810552 3.531326 4.753236 7.328244 36 37 38 39 40 36 H 0.000000 37 H 5.552353 0.000000 38 H 6.593875 2.277497 0.000000 39 H 8.315462 4.705100 2.453575 0.000000 40 H 6.587654 6.322471 4.956501 4.303143 0.000000 41 H 4.190891 4.777806 4.296346 4.955259 2.475178 42 H 2.491861 7.491258 8.826959 10.691395 8.993539 43 H 3.229283 6.972464 8.523768 10.600525 9.605884 41 42 43 41 H 0.000000 42 H 6.653252 0.000000 43 H 7.231389 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257637 0.0643194 0.0619429 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4096949998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3755519788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2426 2269. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452173 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005002 -0.000006299 0.000027042 2 9 0.000003516 -0.000000497 0.000000870 3 9 -0.000003910 -0.000000019 0.000000129 4 8 0.000000729 0.000000795 0.000003245 5 1 0.000000048 -0.000000016 -0.000002427 6 7 0.000000126 0.000002292 0.000001023 7 7 -0.000004421 0.000003403 0.000000728 8 7 -0.000001153 0.000000351 0.000001057 9 7 -0.000004158 0.000011545 -0.000002503 10 7 0.009149788 -0.013151225 -0.029208701 11 6 0.000000268 0.000001227 0.000000170 12 6 0.000004461 0.000000487 -0.000000457 13 6 0.000003840 -0.000000652 0.000002836 14 6 -0.000010811 -0.000000597 -0.000014651 15 6 0.000001183 0.000005066 0.000015909 16 6 -0.000002540 -0.000002537 -0.000001583 17 6 -0.000002297 -0.000004304 -0.000002652 18 6 -0.000000715 0.000002640 0.000000065 19 6 -0.000001641 -0.000006873 -0.000001316 20 6 0.000000955 0.000009292 -0.000001301 21 6 0.000008259 -0.000003460 0.000001851 22 6 -0.000006958 0.000023878 0.000022148 23 6 -0.000005767 -0.000018232 -0.000009537 24 6 0.000010124 0.000022325 0.000009815 25 6 0.000018117 -0.000033907 -0.000074658 26 6 -0.000045427 -0.000005157 0.000129836 27 6 -0.000043261 -0.000357576 -0.000053891 28 6 -0.000227412 0.000319374 0.000721540 29 6 0.000141449 0.000218731 -0.000256349 30 6 -0.000022927 0.000097015 0.000088436 31 6 -0.008955670 0.012866450 0.028584208 32 1 0.000000965 0.000001403 -0.000000030 33 1 -0.000000625 0.000002309 -0.000000116 34 1 -0.000000927 -0.000000280 0.000001751 35 1 -0.000001123 -0.000001927 0.000001448 36 1 0.000005457 -0.000005992 0.000002717 37 1 -0.000000188 -0.000003998 -0.000000844 38 1 -0.000002222 0.000008775 0.000016401 39 1 0.000005785 0.000001813 -0.000010083 40 1 -0.000001817 -0.000011599 -0.000005234 41 1 -0.000003731 0.000006097 0.000013080 42 1 -0.000004422 0.000003949 -0.000001994 43 1 0.000004059 0.000005930 0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.029208701 RMS 0.004104845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313577 RMS 0.002169245 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 -- RFO/linear search Update second derivatives using D2CorX and points 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329772 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99865 -0.00001 0.00000 -0.00001 -0.00001 2.99865 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27727 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92393 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89049 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11374 0.00000 0.00000 0.00000 0.00000 2.11375 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A30 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11430 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12868 -0.00001 0.00000 -0.00001 -0.00001 2.12868 A47 1.92577 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94706 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19520 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13233 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12359 -0.00000 0.00000 -0.00000 -0.00000 3.12359 D5 -0.84858 -0.00000 0.00000 -0.00000 -0.00000 -0.84859 D6 1.67865 0.00000 0.00000 0.00000 0.00000 1.67865 D7 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84233 0.00000 0.00000 0.00001 0.00001 -0.84233 D21 -2.99678 0.00000 0.00000 0.00001 0.00001 -2.99677 D22 1.21350 0.00000 0.00000 0.00000 0.00000 1.21351 D23 2.27027 0.00000 0.00000 0.00001 0.00001 2.27027 D24 0.11582 0.00000 0.00000 0.00001 0.00001 0.11583 D25 -1.95709 0.00000 0.00000 0.00000 0.00000 -1.95708 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13037 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D30 1.17844 -0.00000 0.00000 -0.00000 -0.00000 1.17844 D31 -1.30559 -0.00000 0.00000 -0.00000 -0.00000 -1.30559 D32 -2.61153 -0.00000 0.00000 -0.00000 -0.00000 -2.61153 D33 -2.99306 -0.00000 0.00000 -0.00000 -0.00000 -2.99306 D34 0.80609 -0.00000 0.00000 -0.00000 -0.00000 0.80609 D35 -0.49985 -0.00000 0.00000 -0.00000 -0.00000 -0.49985 D36 -0.89597 -0.00000 0.00000 -0.00000 -0.00000 -0.89597 D37 2.90319 -0.00000 0.00000 -0.00000 -0.00000 2.90318 D38 1.59725 -0.00000 0.00000 -0.00000 -0.00000 1.59724 D39 -0.03285 -0.00000 0.00000 -0.00000 -0.00000 -0.03286 D40 -2.58403 -0.00000 0.00000 -0.00000 -0.00000 -2.58403 D41 2.44145 0.00000 0.00000 0.00000 0.00000 2.44145 D42 -0.10973 0.00000 0.00000 0.00000 0.00000 -0.10972 D43 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39983 -0.00000 0.00000 -0.00000 -0.00000 -2.39983 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87281 -0.00000 0.00000 -0.00000 -0.00000 -2.87282 D48 0.28483 0.00000 0.00000 0.00000 0.00000 0.28483 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90598 0.00000 0.00000 0.00000 0.00000 2.90598 D51 2.31286 0.00000 0.00000 0.00000 0.00000 2.31286 D52 -0.81269 0.00000 0.00000 0.00000 0.00000 -0.81268 D53 0.01614 -0.00000 0.00000 -0.00000 -0.00000 0.01614 D54 3.06249 -0.00000 0.00000 -0.00000 -0.00000 3.06249 D55 -2.55515 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49121 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28068 0.00000 0.00000 0.00001 0.00001 2.28069 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49319 0.00000 0.00000 0.00000 0.00000 -2.49318 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71496 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79695 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24656 D75 -0.05397 0.00001 0.00000 0.00002 0.00002 -0.05395 D76 3.07098 0.00001 0.00000 0.00002 0.00002 3.07100 D77 1.28330 0.00001 0.00000 0.00001 0.00001 1.28331 D78 -1.87494 0.00001 0.00000 0.00001 0.00001 -1.87493 D79 -2.67168 0.00001 0.00000 0.00001 0.00001 -2.67167 D80 0.45327 0.00001 0.00000 0.00001 0.00001 0.45328 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D83 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12265 D84 0.00914 -0.00000 0.00000 -0.00000 -0.00000 0.00914 D85 -2.95843 0.00001 0.00000 0.00001 0.00001 -2.95842 D86 0.18377 0.00001 0.00000 0.00001 0.00001 0.18378 D87 0.19337 0.00001 0.00000 0.00001 0.00001 0.19338 D88 -2.94761 0.00001 0.00000 0.00001 0.00001 -2.94760 D89 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D90 0.02129 0.00000 0.00000 0.00000 0.00000 0.02129 D91 0.00878 0.00000 0.00000 0.00000 0.00000 0.00878 D92 -3.12091 0.00000 0.00000 0.00000 0.00000 -3.12091 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12517 0.00000 0.00000 0.00000 0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044208 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725145 5.242199 7.314045 2 9 0 -1.080016 8.010324 3.879369 3 9 0 3.941861 9.709611 4.072332 4 8 0 3.115122 5.632661 4.851580 5 1 0 3.283904 5.417992 3.912448 6 7 0 5.203841 7.490317 0.929127 7 7 0 4.350155 6.050480 2.435652 8 7 0 4.956973 7.086045 3.063631 9 7 0 2.066698 7.505260 8.474793 10 7 0 -0.532303 9.406155 15.365973 11 6 0 4.522223 6.341905 1.158833 12 6 0 5.454916 7.931730 2.151039 13 6 0 4.960998 7.155154 4.514909 14 6 0 3.562953 6.916646 5.055678 15 6 0 2.448933 8.030000 4.955391 16 6 0 1.092600 7.556900 4.615786 17 6 0 0.153309 8.431006 4.205518 18 6 0 0.393815 9.849903 4.344573 19 6 0 1.683044 10.263459 4.327810 20 6 0 2.691296 9.393859 4.472440 21 6 0 3.118267 7.538541 6.307591 22 6 0 2.337118 6.872413 7.369920 23 6 0 1.065380 5.466458 8.880129 24 6 0 1.345267 6.720977 9.346985 25 6 0 0.942678 7.282408 10.651243 26 6 0 0.402763 6.472228 11.658232 27 6 0 0.018828 7.014459 12.873953 28 6 0 0.177182 8.386698 13.101380 29 6 0 0.722001 9.206018 12.106449 30 6 0 1.100254 8.652387 10.893464 31 6 0 -0.216885 8.953033 14.359502 32 1 0 4.143133 5.702785 0.374775 33 1 0 5.979758 8.837013 2.416422 34 1 0 0.857034 6.505382 4.713987 35 1 0 -0.447337 10.487334 4.612320 36 1 0 3.763009 8.311944 6.712142 37 1 0 0.507468 4.674344 9.357518 38 1 0 0.288007 5.405281 11.503233 39 1 0 -0.396991 6.379909 13.648101 40 1 0 0.845269 10.268169 12.284711 41 1 0 1.522386 9.280688 10.118496 42 1 0 5.360800 8.120991 4.809506 43 1 0 5.604145 6.364933 4.910014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227661 0.000000 3 F 5.948134 5.305097 0.000000 4 O 2.854510 4.919111 4.232286 0.000000 5 H 3.745864 5.075931 4.344705 0.978029 0.000000 6 N 7.610686 6.961407 4.049395 4.816562 4.108636 7 N 5.598456 5.950803 4.029226 2.745284 1.928174 8 N 5.648938 6.161571 2.988483 2.949831 2.510388 9 N 2.566211 5.592389 5.268496 4.211115 5.162680 10 N 9.341742 11.584058 12.151401 11.751400 12.714248 11 C 6.849790 6.447481 4.490739 4.014890 3.157442 12 C 6.913856 6.760077 3.023502 4.248915 3.759618 13 C 4.686717 6.134255 2.785635 2.416318 2.488641 14 C 3.358799 4.912941 2.985162 1.375073 1.905467 15 C 3.722762 3.689403 2.414480 2.490345 2.933853 16 C 3.610894 2.338410 3.612173 2.801587 3.141883 17 C 4.722509 1.343294 4.000711 4.125586 4.354855 18 C 5.641023 2.402633 3.561240 5.044571 5.308595 19 C 5.842296 3.593357 2.339716 4.875394 5.119944 20 C 5.122934 4.060628 1.350443 3.803943 4.058607 21 C 2.868262 4.872825 3.223078 2.398406 3.203259 22 C 1.742192 5.015535 4.636698 2.912784 3.868573 23 C 1.714118 6.006794 7.028043 4.523082 5.440777 24 C 2.542428 6.118761 6.595164 4.952321 5.915258 25 C 3.988935 7.104887 7.626826 6.409155 7.373516 26 C 4.704639 8.066912 8.975061 7.375111 8.331240 27 C 6.079884 9.116016 10.006125 8.709469 9.670470 28 C 6.765893 9.314918 9.871505 9.180164 10.144033 29 C 6.299627 8.506574 8.669956 8.433803 9.383717 30 C 4.983183 7.373151 7.464602 7.048602 7.997764 31 C 8.196355 10.557787 11.121755 10.607908 11.571213 32 H 7.362899 6.699866 5.455923 4.593856 3.651645 33 H 7.416949 7.256999 2.767036 4.940041 4.603849 34 H 3.018203 2.591062 4.493880 2.424775 2.777513 35 H 6.287323 2.659526 4.490155 6.026292 6.333261 36 H 3.733432 5.618760 2.992333 3.325658 4.054970 37 H 2.445603 6.607494 8.067350 5.293553 6.157142 38 H 4.431846 8.171967 9.332533 7.231097 8.160611 39 H 6.776291 9.927382 11.027597 9.501163 10.452618 40 H 7.123347 8.913718 8.794545 9.049397 9.978273 41 H 4.920920 6.878447 6.526402 6.601917 7.519202 42 H 5.270498 6.508572 2.254002 3.352108 3.524827 43 H 4.699632 6.960428 3.827763 2.595164 2.697286 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171839 6.618291 6.148992 0.000000 10 N 15.652357 14.222944 13.669772 7.606351 0.000000 11 C 1.355072 1.320910 2.090695 7.804246 15.387679 12 C 1.323236 2.200138 1.340132 7.186916 14.582702 13 C 3.609589 2.432436 1.452928 4.917340 12.368870 14 C 4.477726 2.869576 2.437261 3.778305 11.369738 15 C 4.908317 3.725886 3.280255 3.578777 10.916125 16 C 5.522517 4.199280 4.190975 3.980385 11.028443 17 C 6.093234 5.139342 5.117423 4.769147 11.223936 18 C 6.353681 5.807945 5.486542 5.035336 11.069140 19 C 5.624711 5.333192 4.734208 4.995229 11.290871 20 C 4.742512 4.251882 3.527611 4.469424 11.360493 21 C 5.768866 4.327098 3.756177 2.409081 9.943286 22 C 7.076985 5.392113 5.045137 1.301678 8.865116 23 C 9.189194 7.256866 7.183259 2.307303 7.754997 24 C 9.291976 7.566072 7.256600 1.377056 6.853004 25 C 10.616980 8.979113 8.586325 2.459679 5.377225 26 C 11.798328 10.040704 9.746013 3.737662 4.819712 27 C 13.030336 11.342299 10.983297 4.877219 3.497731 28 C 13.199793 11.688856 11.193503 5.074693 2.582836 29 C 12.164006 10.800242 10.207930 4.229624 3.498261 30 C 10.838720 9.426895 8.867581 2.846030 4.820450 31 C 14.556743 13.094306 12.563883 6.476156 1.147951 32 H 2.151204 2.100230 3.131404 8.553993 16.134146 33 H 2.151205 3.228118 2.128581 7.334129 14.505920 34 H 5.847221 4.195192 4.457617 4.075132 11.126974 35 H 7.381316 6.887632 6.570675 5.489246 10.808201 36 H 6.016173 4.873123 4.029890 2.575877 9.722951 37 H 10.051039 8.035683 8.076349 3.350296 7.718335 38 H 11.845865 9.956824 9.790357 4.092078 5.621446 39 H 13.941830 12.180432 11.882532 5.839461 3.482465 40 H 12.476493 11.272847 10.585855 4.862204 3.483525 41 H 10.059972 8.800944 8.147636 2.479956 5.636799 42 H 3.934428 3.308111 2.069364 4.966343 12.158096 43 H 4.156224 2.791745 2.085177 5.149905 12.499284 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480968 2.536711 0.000000 14 C 4.054124 3.612042 1.517844 0.000000 15 C 4.643495 4.112175 2.696266 1.578181 0.000000 16 C 5.018869 5.024468 3.890512 2.589609 1.476075 17 C 5.721367 5.707644 4.983713 3.826451 2.448061 18 C 6.284803 5.840011 5.305643 4.376426 2.812233 19 C 5.786358 4.939870 4.521233 3.907046 2.443109 20 C 4.862788 3.894139 3.188283 2.690081 1.467001 21 C 5.469253 4.784501 2.599298 1.466896 1.586816 22 C 6.605582 6.170861 3.887901 2.619225 2.680011 23 C 8.504973 8.403942 6.089555 4.792425 4.887692 24 C 8.791051 8.374770 6.050702 4.834432 4.713568 25 C 10.188402 9.645485 7.336054 6.189505 5.938891 26 C 11.279375 10.864672 8.501233 7.333350 7.179244 27 C 12.568887 12.057085 9.711769 8.584626 8.345079 28 C 12.871868 12.164351 9.906013 8.851995 8.464350 29 C 11.937132 11.096598 8.933456 7.938867 7.450030 30 C 10.574083 9.793489 7.604803 6.569431 6.121030 31 C 14.266562 13.500331 11.267602 10.246716 9.818140 32 H 1.080246 3.137529 4.463070 4.870413 5.410018 33 H 3.151429 1.079548 2.875789 4.061333 4.423161 34 H 5.108762 5.453778 4.159851 2.758240 2.217404 35 H 7.335371 6.886625 6.353188 5.387838 3.813733 36 H 5.941103 4.879629 2.757023 2.175029 2.211891 37 H 9.279948 9.328512 7.031302 5.733213 5.865870 38 H 11.216615 10.979227 8.586942 7.387859 7.377871 39 H 13.423186 12.993668 10.617168 9.476232 9.294369 40 H 12.358021 11.375372 9.327374 8.418873 7.829436 41 H 9.895000 8.986927 6.909569 5.948507 5.392621 42 H 4.146778 2.666856 1.086033 2.177912 2.916938 43 H 3.904157 3.176329 1.092793 2.119451 3.567895 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785142 2.390173 1.354038 0.000000 20 C 2.439426 2.727584 2.345794 1.339289 0.000000 21 C 2.639293 3.742483 4.076577 3.661226 2.644293 22 C 3.098806 4.148695 4.668469 4.602330 3.857269 23 C 4.749242 5.610027 6.343253 6.642012 6.123381 24 C 4.811118 5.547941 5.976585 6.152674 5.719902 25 C 6.043555 6.594676 6.831352 7.029979 6.759696 26 C 7.158800 7.709862 8.055953 8.351505 8.087578 27 C 8.345330 8.784443 8.996148 9.293125 9.131760 28 C 8.575072 8.896004 8.880854 9.097548 9.043990 29 C 7.678995 7.959194 7.795448 7.908793 7.886159 30 C 6.372550 6.758279 6.694854 6.785500 6.656632 31 C 9.929951 10.174131 10.073536 10.293774 10.315320 32 H 5.543436 6.167372 6.856769 6.517536 5.702869 33 H 5.510010 6.108454 5.995538 4.914255 3.918069 34 H 1.082046 2.112297 3.396596 3.867114 3.430184 35 H 3.310417 2.180538 1.088826 2.160922 3.326600 36 H 3.477914 4.396279 4.395699 3.717487 2.708390 37 H 5.579921 6.386003 7.206174 7.610397 7.134908 38 H 7.260424 7.901253 8.426878 8.776942 8.433066 39 H 9.229675 9.678440 9.961018 10.309042 10.139732 40 H 8.137847 8.314285 7.963953 8.000885 8.074888 41 H 5.782385 6.128592 5.910657 5.875687 5.766898 42 H 4.309670 5.251559 5.279796 4.283467 2.976584 43 H 4.675618 5.871677 6.293829 5.559901 4.224991 21 22 23 24 25 21 C 0.000000 22 C 1.477316 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612459 2.217090 1.367519 0.000000 25 C 4.864782 3.588822 2.539601 1.475930 0.000000 26 C 6.094288 4.721387 3.027951 2.508396 1.400688 27 C 7.279993 5.974029 4.409331 3.779559 2.421928 28 C 7.451505 6.309360 5.209190 4.270190 2.794389 29 C 6.492252 5.521687 4.950895 3.765439 2.422106 30 C 5.132569 4.136847 3.768936 2.486357 1.400123 31 C 8.829343 7.726977 6.619965 5.705060 4.229274 32 H 6.294335 7.318591 9.048175 9.453324 10.878599 33 H 5.001535 6.454891 8.791544 8.601675 9.777589 34 H 2.952992 3.062571 4.298780 4.663639 5.988498 35 H 4.927763 5.331529 6.761042 6.309986 6.976552 36 H 1.085129 2.130278 4.480419 3.913955 4.952850 37 H 4.931729 3.482768 1.080097 2.211498 2.943659 38 H 6.289345 4.841034 2.736554 2.738295 2.162888 39 H 8.220862 6.865383 5.070156 4.653105 3.404465 40 H 6.952939 6.157267 5.890335 4.632796 3.404772 41 H 4.483850 3.744095 4.036181 2.679313 2.147790 42 H 2.759068 4.154193 6.485919 6.218783 7.372172 43 H 3.083855 4.120939 6.096676 6.160481 7.452030 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788623 2.426200 1.399286 0.000000 30 C 2.413391 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453669 1.434885 2.453926 3.720035 32 H 11.912129 13.227238 13.597744 12.712552 11.340286 33 H 11.050164 12.174331 12.167210 11.030720 9.782836 34 H 6.959166 8.218685 8.622639 7.871478 6.546352 35 H 8.154055 8.974004 8.767373 7.692275 6.724198 36 H 6.256165 7.325999 7.327080 6.256648 4.968865 37 H 2.921752 4.252084 5.282723 5.304594 4.305270 38 H 1.084236 2.130911 3.384553 3.872702 3.402243 39 H 2.146558 1.083912 2.157726 3.408186 3.872199 40 H 3.872655 3.408349 2.157133 1.084037 2.147402 41 H 3.392903 3.871566 3.392107 2.144330 1.083297 42 H 8.614267 9.736343 9.782417 8.714420 7.446421 43 H 8.520817 9.748947 10.031846 9.148540 7.830655 31 32 33 34 35 31 C 0.000000 32 H 15.004881 0.000000 33 H 13.455445 4.167122 0.000000 34 H 10.009008 5.501943 6.079277 0.000000 35 H 9.869890 7.868997 6.989497 4.191379 0.000000 36 H 8.644805 6.863996 4.862395 3.962446 5.183491 37 H 6.622063 9.745020 9.769983 5.003726 7.564351 38 H 4.582546 11.781048 11.258016 6.901295 8.593758 39 H 2.675724 14.044658 13.147277 9.022567 9.925665 40 H 2.676287 13.174415 11.215806 8.454263 7.783601 41 H 4.595492 10.705597 8.909936 6.111770 5.971078 42 H 11.090775 5.195890 2.573450 4.785731 6.274784 43 H 11.396292 4.810550 3.531326 4.753232 7.328249 36 37 38 39 40 36 H 0.000000 37 H 5.552358 0.000000 38 H 6.593851 2.277395 0.000000 39 H 8.315400 4.704902 2.453483 0.000000 40 H 6.587377 6.322456 4.956705 4.303558 0.000000 41 H 4.190716 4.777818 4.296506 4.955466 2.475094 42 H 2.491872 7.491236 8.826907 10.691319 8.993280 43 H 3.229288 6.972410 8.523661 10.600379 9.605639 41 42 43 41 H 0.000000 42 H 6.653097 0.000000 43 H 7.231229 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258461 0.0643765 0.0619955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2814966562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2473433901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3246 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2835 1363. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464443 A.U. after 11 cycles NFock= 11 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 0.000022176 -0.000000564 -0.000017641 2 9 -0.000003580 -0.000002767 -0.000001267 3 9 0.000000972 0.000001920 -0.000000700 4 8 0.000005147 -0.000000521 -0.000005560 5 1 -0.000000143 0.000002565 0.000001270 6 7 -0.000000445 0.000001904 -0.000001044 7 7 -0.000002591 0.000004784 -0.000001331 8 7 0.000000938 0.000000318 -0.000001042 9 7 -0.000003624 -0.000007385 -0.000001366 10 7 -0.008298892 0.011923120 0.026485204 11 6 0.000000836 0.000001991 -0.000000399 12 6 0.000003709 -0.000001102 0.000000727 13 6 0.000000078 -0.000000141 0.000003250 14 6 -0.000009236 -0.000000387 -0.000006108 15 6 -0.000002903 0.000014594 0.000005169 16 6 0.000003565 -0.000000803 -0.000002275 17 6 0.000002228 0.000001667 0.000000168 18 6 -0.000002666 -0.000003155 -0.000000320 19 6 -0.000001848 0.000004445 -0.000000798 20 6 -0.000002527 -0.000007418 0.000000344 21 6 0.000009792 -0.000010749 0.000000491 22 6 -0.000002512 -0.000015294 -0.000022686 23 6 -0.000001796 0.000018632 0.000003918 24 6 -0.000004249 -0.000023186 -0.000007052 25 6 -0.000019117 0.000030157 0.000066380 26 6 0.000054254 -0.000000045 -0.000113082 27 6 0.000038549 0.000321752 0.000048321 28 6 0.000205895 -0.000292475 -0.000654092 29 6 -0.000129338 -0.000200351 0.000232788 30 6 0.000006896 -0.000087085 -0.000085050 31 6 0.008119983 -0.011671774 -0.025918461 32 1 0.000000975 0.000001402 -0.000000192 33 1 -0.000000689 0.000002310 0.000000064 34 1 0.000000269 -0.000000077 0.000004061 35 1 -0.000001922 -0.000001177 0.000000575 36 1 0.000006514 -0.000004267 -0.000000060 37 1 0.000001179 0.000002690 -0.000000212 38 1 0.000006753 -0.000010763 -0.000014417 39 1 -0.000003265 -0.000005045 0.000009324 40 1 -0.000001388 0.000008667 0.000004957 41 1 0.000002728 -0.000006745 -0.000011329 42 1 -0.000004843 0.000004673 -0.000002200 43 1 0.000004137 0.000005683 0.000001674 ------------------------------------------------------------------- Cartesian Forces: Max 0.026485204 RMS 0.003722178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207985 RMS 0.001967021 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 -- RFO/linear search Update second derivatives using D2CorX and points 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329689 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77222 R25 2.99865 0.00000 0.00000 0.00001 0.00001 2.99865 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A7 2.27727 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92393 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00359 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11375 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A30 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12868 0.00000 0.00000 0.00000 0.00000 2.12868 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92577 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19520 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20785 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13233 -0.00000 0.00000 -0.00000 -0.00000 3.13233 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12359 -0.00000 0.00000 -0.00000 -0.00000 3.12359 D5 -0.84859 -0.00000 0.00000 -0.00000 -0.00000 -0.84859 D6 1.67865 -0.00000 0.00000 -0.00000 -0.00000 1.67864 D7 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84233 0.00000 0.00000 0.00000 0.00000 -0.84232 D21 -2.99677 0.00000 0.00000 0.00001 0.00001 -2.99676 D22 1.21351 0.00000 0.00000 0.00001 0.00001 1.21351 D23 2.27027 0.00000 0.00000 0.00000 0.00000 2.27028 D24 0.11583 0.00000 0.00000 0.00001 0.00001 0.11583 D25 -1.95708 0.00000 0.00000 0.00001 0.00001 -1.95707 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D30 1.17844 -0.00000 0.00000 -0.00000 -0.00000 1.17844 D31 -1.30559 -0.00000 0.00000 -0.00000 -0.00000 -1.30559 D32 -2.61153 -0.00000 0.00000 -0.00000 -0.00000 -2.61153 D33 -2.99306 -0.00000 0.00000 -0.00000 -0.00000 -2.99306 D34 0.80609 -0.00000 0.00000 -0.00000 -0.00000 0.80609 D35 -0.49985 -0.00000 0.00000 -0.00000 -0.00000 -0.49985 D36 -0.89597 -0.00000 0.00000 -0.00000 -0.00000 -0.89597 D37 2.90318 -0.00000 0.00000 -0.00000 -0.00000 2.90318 D38 1.59724 -0.00000 0.00000 -0.00000 -0.00000 1.59724 D39 -0.03286 0.00000 0.00000 0.00001 0.00001 -0.03285 D40 -2.58403 0.00000 0.00000 0.00001 0.00001 -2.58402 D41 2.44145 0.00000 0.00000 0.00000 0.00000 2.44145 D42 -0.10972 0.00000 0.00000 0.00001 0.00001 -0.10972 D43 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39983 -0.00000 0.00000 -0.00000 -0.00000 -2.39983 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87282 0.00000 0.00000 0.00000 0.00000 -2.87281 D48 0.28483 0.00000 0.00000 0.00001 0.00001 0.28483 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90598 0.00000 0.00000 0.00000 0.00000 2.90598 D51 2.31286 0.00000 0.00000 0.00000 0.00000 2.31286 D52 -0.81268 0.00000 0.00000 0.00000 0.00000 -0.81268 D53 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D54 3.06249 -0.00000 0.00000 -0.00000 -0.00000 3.06249 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49121 0.00000 0.00000 0.00000 0.00000 0.49121 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28068 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49318 0.00000 0.00000 0.00000 0.00000 -2.49318 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24656 -0.00000 0.00000 -0.00000 -0.00000 -0.24656 D75 -0.05395 0.00001 0.00000 0.00001 0.00001 -0.05394 D76 3.07100 0.00001 0.00000 0.00001 0.00001 3.07101 D77 1.28331 0.00001 0.00000 0.00002 0.00002 1.28332 D78 -1.87493 0.00001 0.00000 0.00002 0.00002 -1.87492 D79 -2.67167 0.00001 0.00000 0.00001 0.00001 -2.67166 D80 0.45328 0.00001 0.00000 0.00001 0.00001 0.45329 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00733 D82 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D83 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12265 D84 0.00914 0.00000 0.00000 0.00000 0.00000 0.00914 D85 -2.95842 0.00001 0.00000 0.00002 0.00002 -2.95840 D86 0.18378 0.00001 0.00000 0.00002 0.00002 0.18380 D87 0.19338 0.00001 0.00000 0.00002 0.00002 0.19340 D88 -2.94760 0.00001 0.00000 0.00002 0.00002 -2.94758 D89 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D90 0.02129 0.00000 0.00000 0.00000 0.00000 0.02129 D91 0.00878 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D92 -3.12091 0.00000 0.00000 0.00000 0.00000 -3.12091 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725331 5.241868 7.313313 2 9 0 -1.079827 8.010239 3.878767 3 9 0 3.942057 9.709500 4.071875 4 8 0 3.115323 5.632503 4.850811 5 1 0 3.284112 5.417913 3.911664 6 7 0 5.204085 7.490492 0.928515 7 7 0 4.350381 6.050527 2.434908 8 7 0 4.957185 7.086042 3.062983 9 7 0 2.066866 7.504859 8.474189 10 7 0 -0.539608 9.416089 15.389340 11 6 0 4.522468 6.342059 1.158115 12 6 0 5.455138 7.931804 2.150468 13 6 0 4.961189 7.155036 4.514268 14 6 0 3.563142 6.916475 5.055012 15 6 0 2.449120 8.029832 4.954805 16 6 0 1.092789 7.556759 4.615161 17 6 0 0.153500 8.430897 4.204952 18 6 0 0.394006 9.849783 4.344110 19 6 0 1.683237 10.263339 4.327383 20 6 0 2.691488 9.393722 4.471955 21 6 0 3.118450 7.538271 6.306974 22 6 0 2.337298 6.872068 7.369263 23 6 0 1.065561 5.466063 8.879432 24 6 0 1.345432 6.720550 9.346372 25 6 0 0.942828 7.281929 10.650704 26 6 0 0.402961 6.471791 11.657641 27 6 0 0.019020 7.014071 12.873457 28 6 0 0.177298 8.386100 13.100991 29 6 0 0.722020 9.205319 12.106207 30 6 0 1.100335 8.651813 10.893066 31 6 0 -0.216926 8.952581 14.359643 32 1 0 4.143394 5.703002 0.373997 33 1 0 5.979972 8.837067 2.415935 34 1 0 0.857223 6.505235 4.713287 35 1 0 -0.447146 10.487195 4.611900 36 1 0 3.763191 8.311646 6.711581 37 1 0 0.507652 4.673923 9.356778 38 1 0 0.288212 5.404837 11.502621 39 1 0 -0.396784 6.379477 13.647590 40 1 0 0.845261 10.267468 12.284548 41 1 0 1.522447 9.280209 10.118157 42 1 0 5.360978 8.120854 4.808944 43 1 0 5.604340 6.364790 4.909318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227705 0.000000 3 F 5.948153 5.305101 0.000000 4 O 2.854573 4.919124 4.232273 0.000000 5 H 3.745932 5.075943 4.344684 0.978027 0.000000 6 N 7.610761 6.961442 4.049373 4.816582 4.108657 7 N 5.598540 5.950829 4.029202 2.745306 1.928196 8 N 5.648997 6.161588 2.988458 2.949841 2.510396 9 N 2.566206 5.592405 5.268506 4.211158 5.162719 10 N 9.368900 11.608684 12.176059 11.778567 12.741401 11 C 6.849880 6.447518 4.490716 4.014914 3.157468 12 C 6.913912 6.760100 3.023478 4.248926 3.759630 13 C 4.686752 6.134258 2.785611 2.416318 2.488638 14 C 3.358836 4.912946 2.985151 1.375072 1.905464 15 C 3.722791 3.689405 2.414480 2.490347 2.933850 16 C 3.610935 2.338414 3.612171 2.801596 3.141889 17 C 4.722548 1.343297 4.000712 4.125595 4.354862 18 C 5.641052 2.402635 3.561243 5.044578 5.308596 19 C 5.842322 3.593361 2.339720 4.875397 5.119939 20 C 5.122955 4.060630 1.350445 3.803937 4.058595 21 C 2.868269 4.872830 3.223078 2.398410 3.203260 22 C 1.742179 5.015550 4.636706 2.912808 3.868594 23 C 1.714144 6.006844 7.028057 4.523164 5.440864 24 C 2.542470 6.118814 6.595196 4.952416 5.915353 25 C 3.989028 7.104977 7.626891 6.409298 7.373658 26 C 4.704739 8.066993 8.975066 7.375246 8.331378 27 C 6.080083 9.116154 10.006168 8.709688 9.670692 28 C 6.766079 9.315098 9.871663 9.180401 10.144267 29 C 6.299795 8.506800 8.670255 8.434078 9.383991 30 C 4.983270 7.373271 7.464766 7.048777 7.997936 31 C 8.197105 10.558474 11.122421 10.608708 11.572010 32 H 7.363000 6.699910 5.455901 4.593883 3.651674 33 H 7.416990 7.257017 2.767015 4.940048 4.603856 34 H 3.018252 2.591066 4.493877 2.424787 2.777528 35 H 6.287348 2.659527 4.490160 6.026300 6.333264 36 H 3.733429 5.618764 2.992330 3.325659 4.054965 37 H 2.445619 6.607548 8.067364 5.293633 6.157233 38 H 4.431949 8.172074 9.332561 7.231249 8.160773 39 H 6.776474 9.927529 11.027643 9.501378 10.452840 40 H 7.123508 8.913933 8.794855 9.049670 9.978546 41 H 4.921028 6.878564 6.526587 6.602118 7.519399 42 H 5.270518 6.508567 2.253975 3.352106 3.524823 43 H 4.699665 6.960433 3.827738 2.595164 2.697286 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171875 6.618342 6.149025 0.000000 10 N 15.678437 14.249783 13.696092 7.633205 0.000000 11 C 1.355071 1.320910 2.090696 7.804296 15.414345 12 C 1.323236 2.200136 1.340132 7.186941 14.608484 13 C 3.609592 2.432441 1.452930 4.917363 12.395092 14 C 4.477742 2.869592 2.437271 3.778334 11.396445 15 C 4.908333 3.725899 3.280263 3.578795 10.942290 16 C 5.522545 4.199303 4.190989 3.980404 11.054626 17 C 6.093259 5.139361 5.117433 4.769161 11.249068 18 C 6.353692 5.807952 5.486543 5.035343 11.093098 19 C 5.624709 5.333189 4.734201 4.995236 11.314847 20 C 4.742509 4.251875 3.527602 4.469433 11.385507 21 C 5.768880 4.327116 3.756186 2.409101 9.969802 22 C 7.077016 5.392152 5.045161 1.301698 8.892146 23 C 9.189275 7.256964 7.183324 2.307277 7.781914 24 C 9.292058 7.566174 7.256675 1.377067 6.880172 25 C 10.617098 8.979258 8.586440 2.459751 5.404343 26 C 11.798419 10.040837 9.746098 3.737670 4.845916 27 C 13.030484 11.342505 10.983445 4.877305 3.522985 28 C 13.199995 11.689091 11.193707 5.074874 2.609861 29 C 12.164306 10.800544 10.208225 4.229861 3.523506 30 C 10.838898 9.427085 8.867758 2.846164 4.846649 31 C 14.557481 13.095096 12.564630 6.476895 1.174410 32 H 2.151204 2.100231 3.131405 8.554050 16.161004 33 H 2.151205 3.228116 2.128580 7.334141 14.530982 34 H 5.847259 4.195227 4.457638 4.075153 11.153579 35 H 7.381325 6.887640 6.570675 5.489249 10.830929 36 H 6.016172 4.873129 4.029888 2.575890 9.748711 37 H 10.051127 8.035788 8.076417 3.350270 7.744462 38 H 11.845990 9.956985 9.790467 4.092078 5.646416 39 H 13.941986 12.180642 11.882682 5.839532 3.503585 40 H 12.476796 11.273149 10.586154 4.862423 3.504631 41 H 10.060173 8.801158 8.147839 2.480099 5.661793 42 H 3.934425 3.308113 2.069363 4.966351 12.183568 43 H 4.156225 2.791752 2.085178 5.149930 12.525549 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480973 2.536711 0.000000 14 C 4.054142 3.612052 1.517844 0.000000 15 C 4.643513 4.112185 2.696263 1.578180 0.000000 16 C 5.018901 5.024486 3.890512 2.589610 1.476072 17 C 5.721393 5.707659 4.983711 3.826452 2.448061 18 C 6.284815 5.840014 5.305636 4.376426 2.812234 19 C 5.786357 4.939863 4.521221 3.907044 2.443111 20 C 4.862785 3.894133 3.188267 2.690073 1.466998 21 C 5.469272 4.784508 2.599298 1.466898 1.586819 22 C 6.605622 6.170883 3.887914 2.619241 2.680024 23 C 8.505075 8.404000 6.089598 4.792472 4.887723 24 C 8.791153 8.374835 6.050761 4.834500 4.713619 25 C 10.188544 9.645584 7.336155 6.189618 5.938984 26 C 11.279505 10.864735 8.501297 7.333430 7.179294 27 C 12.569085 12.057201 9.711897 8.584778 8.345190 28 C 12.872098 12.164536 9.906207 8.852204 8.464540 29 C 11.937436 11.096890 8.933742 7.939152 7.450315 30 C 10.574272 9.793658 7.604972 6.569604 6.121195 31 C 14.267341 13.501046 11.268338 10.247478 9.818872 32 H 1.080246 3.137528 4.463075 4.870432 5.410037 33 H 3.151428 1.079548 2.875787 4.061339 4.423167 34 H 5.108806 5.453803 4.159855 2.758242 2.217400 35 H 7.335383 6.886627 6.353180 5.387838 3.813734 36 H 5.941108 4.879623 2.757014 2.175027 2.211891 37 H 9.280059 9.328574 7.031345 5.733257 5.865900 38 H 11.216778 10.979319 8.587024 7.387955 7.377941 39 H 13.423391 12.993788 10.617294 9.476380 9.294479 40 H 12.358325 11.375670 9.327666 8.419158 7.829720 41 H 9.895212 8.987120 6.909767 5.948707 5.392807 42 H 4.146777 2.666852 1.086033 2.177910 2.916930 43 H 3.904163 3.176326 1.092793 2.119450 3.567891 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412410 1.445838 0.000000 19 C 2.785143 2.390174 1.354040 0.000000 20 C 2.439422 2.727583 2.345796 1.339292 0.000000 21 C 2.639294 3.742486 4.076581 3.661231 2.644294 22 C 3.098819 4.148709 4.668481 4.602342 3.857277 23 C 4.749290 5.610067 6.343274 6.642028 6.123398 24 C 4.811178 5.547989 5.976616 6.152701 5.719935 25 C 6.043657 6.594761 6.831413 7.030036 6.759765 26 C 7.158879 7.709922 8.055970 8.351505 8.087591 27 C 8.345474 8.784558 8.996201 9.293156 9.131816 28 C 8.575269 8.896183 8.881007 9.097697 9.044154 29 C 7.679257 7.959445 7.795708 7.909074 7.886450 30 C 6.372699 6.758415 6.694987 6.785646 6.656791 31 C 9.930690 10.174828 10.074180 10.294414 10.316000 32 H 5.543472 6.167404 6.856785 6.517538 5.702868 33 H 5.510022 6.108464 5.995537 4.914246 3.918062 34 H 1.082046 2.112298 3.396596 3.867114 3.430179 35 H 3.310417 2.180538 1.088826 2.160924 3.326603 36 H 3.477913 4.396280 4.395701 3.717488 2.708388 37 H 5.579969 6.386046 7.206197 7.610413 7.134923 38 H 7.260524 7.901339 8.426922 8.776969 8.433102 39 H 9.229821 9.678561 9.961080 10.309081 10.139792 40 H 8.138102 8.314530 7.964210 8.001169 8.075184 41 H 5.782547 6.128731 5.910788 5.875838 5.767074 42 H 4.309663 5.251548 5.279780 4.283447 2.976564 43 H 4.675619 5.871676 6.293823 5.559890 4.224976 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889208 2.423794 0.000000 24 C 3.612506 2.217141 1.367516 0.000000 25 C 4.864877 3.588925 2.539654 1.475981 0.000000 26 C 6.094334 4.721448 3.028032 2.508406 1.400609 27 C 7.280107 5.974171 4.409514 3.779663 2.421942 28 C 7.451702 6.309563 5.209337 4.270335 2.794483 29 C 6.492536 5.521939 4.950973 3.765555 2.422121 30 C 5.132739 4.136998 3.768944 2.486386 1.400046 31 C 8.830090 7.727742 6.620672 5.705770 4.229933 32 H 6.294357 7.318637 9.048293 9.453439 10.878756 33 H 5.001536 6.454902 8.791581 8.601719 9.777663 34 H 2.952990 3.062581 4.298842 4.663710 5.988614 35 H 4.927768 5.331540 6.761056 6.310006 6.976597 36 H 1.085130 2.130282 4.480416 3.913984 4.952923 37 H 4.931739 3.482766 1.080095 2.211484 2.943691 38 H 6.289399 4.841091 2.736630 2.738288 2.162813 39 H 8.220968 6.865511 5.070317 4.653184 3.404454 40 H 6.953222 6.157511 5.890403 4.632891 3.404763 41 H 4.484049 3.744268 4.036199 2.679337 2.147717 42 H 2.759063 4.154196 6.485938 6.218820 7.372246 43 H 3.083853 4.120950 6.096723 6.160545 7.452137 26 27 28 29 30 26 C 0.000000 27 C 1.385527 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788402 2.425788 1.399085 0.000000 30 C 2.413173 2.788080 2.407807 1.386074 0.000000 31 C 3.720134 2.454026 1.435451 2.454276 3.720590 32 H 11.912283 13.227466 13.597989 12.712858 11.340481 33 H 11.050191 12.174401 12.167367 11.031003 9.782992 34 H 6.959277 8.218873 8.622849 7.871721 6.546493 35 H 8.154055 8.974031 8.767508 7.692515 6.724312 36 H 6.256175 7.326065 7.327259 6.256945 4.969038 37 H 2.921859 4.252304 5.282851 5.304607 4.305237 38 H 1.084246 2.131030 3.384526 3.872489 3.402052 39 H 2.146627 1.083921 2.157516 3.407781 3.871987 40 H 3.872443 3.407944 2.156920 1.084046 2.147470 41 H 3.392709 3.871350 3.392072 2.144442 1.083302 42 H 8.614291 9.736419 9.782584 8.714703 7.446579 43 H 8.520895 9.749096 10.032048 9.148817 7.830822 31 32 33 34 35 31 C 0.000000 32 H 15.005680 0.000000 33 H 13.456116 4.167121 0.000000 34 H 10.009770 5.501994 6.079295 0.000000 35 H 9.870488 7.869014 6.989494 4.191380 0.000000 36 H 8.645518 6.864004 4.862382 3.962443 5.183494 37 H 6.622733 9.745151 9.770023 5.003789 7.564366 38 H 4.583037 11.781239 11.258073 6.901428 8.593785 39 H 2.675862 14.044896 13.147351 9.022756 9.925703 40 H 2.676413 13.174720 11.216097 8.454498 7.783837 41 H 4.595972 10.705813 8.910114 6.111925 5.971179 42 H 11.091467 5.195890 2.573443 4.785728 6.274767 43 H 11.397037 4.810557 3.531319 4.753239 7.328244 36 37 38 39 40 36 H 0.000000 37 H 5.552353 0.000000 38 H 6.593867 2.277505 0.000000 39 H 8.315461 4.705102 2.453576 0.000000 40 H 6.587679 6.322465 4.956501 4.303143 0.000000 41 H 4.190920 4.777800 4.296346 4.955259 2.475179 42 H 2.491858 7.491255 8.826948 10.691393 8.993571 43 H 3.229277 6.972457 8.523753 10.600524 9.605922 41 42 43 41 H 0.000000 42 H 6.653283 0.000000 43 H 7.231426 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257645 0.0643195 0.0619429 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4101738323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3760308015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2637 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2503 2429. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452173 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005054 -0.000006279 0.000027018 2 9 0.000003511 -0.000000497 0.000000886 3 9 -0.000003906 -0.000000013 0.000000144 4 8 0.000000694 0.000000808 0.000003252 5 1 0.000000073 -0.000000027 -0.000002421 6 7 0.000000133 0.000002288 0.000001024 7 7 -0.000004359 0.000003364 0.000000732 8 7 -0.000001262 0.000000439 0.000001054 9 7 -0.000004122 0.000011529 -0.000002486 10 7 0.009150104 -0.013151313 -0.029208568 11 6 0.000000276 0.000001222 0.000000170 12 6 0.000004457 0.000000489 -0.000000458 13 6 0.000003855 -0.000000641 0.000002776 14 6 -0.000010710 -0.000000591 -0.000014482 15 6 0.000001190 0.000004965 0.000015727 16 6 -0.000002551 -0.000002516 -0.000001542 17 6 -0.000002314 -0.000004297 -0.000002626 18 6 -0.000000700 0.000002623 0.000000087 19 6 -0.000001636 -0.000006852 -0.000001296 20 6 0.000000944 0.000009283 -0.000001296 21 6 0.000008205 -0.000003396 0.000001848 22 6 -0.000006932 0.000023861 0.000022154 23 6 -0.000005751 -0.000018237 -0.000009529 24 6 0.000010114 0.000022329 0.000009810 25 6 0.000018129 -0.000033910 -0.000074653 26 6 -0.000045466 -0.000005150 0.000129820 27 6 -0.000043239 -0.000357580 -0.000053881 28 6 -0.000227419 0.000319376 0.000721536 29 6 0.000141433 0.000218733 -0.000256355 30 6 -0.000022893 0.000097008 0.000088449 31 6 -0.008955982 0.012866535 0.028584078 32 1 0.000000964 0.000001404 -0.000000030 33 1 -0.000000635 0.000002315 -0.000000116 34 1 -0.000000911 -0.000000288 0.000001699 35 1 -0.000001129 -0.000001920 0.000001415 36 1 0.000005409 -0.000005948 0.000002707 37 1 -0.000000179 -0.000004002 -0.000000841 38 1 -0.000002223 0.000008775 0.000016402 39 1 0.000005781 0.000001813 -0.000010084 40 1 -0.000001813 -0.000011600 -0.000005233 41 1 -0.000003737 0.000006098 0.000013079 42 1 -0.000004370 0.000003917 -0.000001958 43 1 0.000004020 0.000005882 0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.029208568 RMS 0.004104845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313582 RMS 0.002169245 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 -- RFO/linear search Update second derivatives using D2CorX and points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329771 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77222 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99865 -0.00001 0.00000 -0.00001 -0.00001 2.99865 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27727 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89049 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11374 0.00000 0.00000 0.00000 0.00000 2.11374 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A30 2.09299 0.00000 0.00000 0.00000 0.00000 2.09300 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12868 -0.00001 0.00000 -0.00001 -0.00001 2.12867 A47 1.92577 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94706 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19520 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24927 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20785 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13233 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12359 -0.00000 0.00000 -0.00000 -0.00000 3.12359 D5 -0.84859 -0.00000 0.00000 -0.00000 -0.00000 -0.84859 D6 1.67864 0.00000 0.00000 0.00000 0.00000 1.67865 D7 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84232 0.00000 0.00000 0.00001 0.00001 -0.84232 D21 -2.99676 0.00000 0.00000 0.00001 0.00001 -2.99676 D22 1.21351 0.00000 0.00000 0.00000 0.00000 1.21352 D23 2.27028 0.00000 0.00000 0.00001 0.00001 2.27028 D24 0.11583 0.00000 0.00000 0.00001 0.00001 0.11584 D25 -1.95707 0.00000 0.00000 0.00000 0.00000 -1.95707 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D30 1.17844 -0.00000 0.00000 -0.00000 -0.00000 1.17844 D31 -1.30559 -0.00000 0.00000 -0.00000 -0.00000 -1.30559 D32 -2.61153 -0.00000 0.00000 -0.00000 -0.00000 -2.61153 D33 -2.99306 -0.00000 0.00000 -0.00000 -0.00000 -2.99306 D34 0.80609 -0.00000 0.00000 -0.00000 -0.00000 0.80608 D35 -0.49985 -0.00000 0.00000 -0.00000 -0.00000 -0.49985 D36 -0.89597 -0.00000 0.00000 -0.00000 -0.00000 -0.89597 D37 2.90318 -0.00000 0.00000 -0.00000 -0.00000 2.90318 D38 1.59724 -0.00000 0.00000 -0.00000 -0.00000 1.59724 D39 -0.03285 -0.00000 0.00000 -0.00000 -0.00000 -0.03285 D40 -2.58402 -0.00000 0.00000 -0.00000 -0.00000 -2.58403 D41 2.44145 0.00000 0.00000 0.00000 0.00000 2.44145 D42 -0.10972 0.00000 0.00000 0.00000 0.00000 -0.10972 D43 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39983 -0.00000 0.00000 -0.00000 -0.00000 -2.39983 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87281 -0.00000 0.00000 -0.00000 -0.00000 -2.87281 D48 0.28483 -0.00000 0.00000 -0.00000 -0.00000 0.28483 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90598 0.00000 0.00000 0.00000 0.00000 2.90598 D51 2.31286 0.00000 0.00000 0.00000 0.00000 2.31286 D52 -0.81268 0.00000 0.00000 0.00000 0.00000 -0.81268 D53 0.01614 -0.00000 0.00000 -0.00000 -0.00000 0.01614 D54 3.06249 -0.00000 0.00000 -0.00000 -0.00000 3.06249 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49121 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28068 0.00000 0.00000 0.00001 0.00001 2.28069 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49318 0.00000 0.00000 0.00000 0.00000 -2.49318 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24656 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05394 0.00001 0.00000 0.00002 0.00002 -0.05393 D76 3.07101 0.00001 0.00000 0.00002 0.00002 3.07102 D77 1.28332 0.00001 0.00000 0.00001 0.00001 1.28333 D78 -1.87492 0.00001 0.00000 0.00001 0.00001 -1.87491 D79 -2.67166 0.00001 0.00000 0.00001 0.00001 -2.67164 D80 0.45329 0.00001 0.00000 0.00001 0.00001 0.45330 D81 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D83 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12265 D84 0.00914 -0.00000 0.00000 -0.00000 -0.00000 0.00914 D85 -2.95840 0.00001 0.00000 0.00001 0.00001 -2.95839 D86 0.18380 0.00001 0.00000 0.00001 0.00001 0.18381 D87 0.19340 0.00001 0.00000 0.00001 0.00001 0.19341 D88 -2.94758 0.00001 0.00000 0.00001 0.00001 -2.94757 D89 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D90 0.02129 0.00000 0.00000 0.00000 0.00000 0.02129 D91 0.00878 0.00000 0.00000 0.00000 0.00000 0.00878 D92 -3.12091 0.00000 0.00000 0.00000 0.00000 -3.12091 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12517 0.00000 0.00000 0.00000 0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044208 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725179 5.242183 7.314057 2 9 0 -1.080016 8.010358 3.879414 3 9 0 3.941877 9.709603 4.072332 4 8 0 3.115113 5.632658 4.851572 5 1 0 3.283885 5.417995 3.912436 6 7 0 5.203832 7.490314 0.929116 7 7 0 4.350127 6.050484 2.435638 8 7 0 4.956967 7.086035 3.063619 9 7 0 2.066706 7.505255 8.474791 10 7 0 -0.532352 9.406167 15.365946 11 6 0 4.522195 6.341912 1.158820 12 6 0 5.454920 7.931716 2.151029 13 6 0 4.961000 7.155139 4.514897 14 6 0 3.562955 6.916639 5.055674 15 6 0 2.448944 8.030003 4.955404 16 6 0 1.092603 7.556915 4.615810 17 6 0 0.153316 8.431029 4.205553 18 6 0 0.393835 9.849925 4.344609 19 6 0 1.683067 10.263469 4.327834 20 6 0 2.691314 9.393861 4.472453 21 6 0 3.118286 7.538530 6.307594 22 6 0 2.337137 6.872403 7.369924 23 6 0 1.065407 5.466446 8.880137 24 6 0 1.345280 6.720970 9.346987 25 6 0 0.942679 7.282406 10.651238 26 6 0 0.402797 6.472221 11.658241 27 6 0 0.018850 7.014455 12.873956 28 6 0 0.177157 8.386703 13.101364 29 6 0 0.721943 9.206028 12.106419 30 6 0 1.100209 8.652393 10.893440 31 6 0 -0.216924 8.953042 14.359479 32 1 0 4.143091 5.702802 0.374760 33 1 0 5.979779 8.836989 2.416414 34 1 0 0.857029 6.505399 4.714013 35 1 0 -0.447308 10.487361 4.612366 36 1 0 3.763038 8.311924 6.712145 37 1 0 0.507500 4.674330 9.357529 38 1 0 0.288080 5.405268 11.503258 39 1 0 -0.396943 6.379901 13.648116 40 1 0 0.845176 10.268186 12.284665 41 1 0 1.522316 9.280698 10.118461 42 1 0 5.360808 8.120973 4.809495 43 1 0 5.604144 6.364913 4.909997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227684 0.000000 3 F 5.948140 5.305097 0.000000 4 O 2.854509 4.919110 4.232284 0.000000 5 H 3.745864 5.075930 4.344699 0.978029 0.000000 6 N 7.610689 6.961426 4.049393 4.816564 4.108637 7 N 5.598453 5.950803 4.029217 2.745282 1.928172 8 N 5.648935 6.161579 2.988480 2.949831 2.510389 9 N 2.566212 5.592358 5.268497 4.211116 5.162680 10 N 9.341741 11.583981 12.151400 11.751401 12.714247 11 C 6.849792 6.447489 4.490731 4.014890 3.157442 12 C 6.913857 6.760095 3.023505 4.248917 3.759620 13 C 4.686708 6.134256 2.785634 2.416319 2.488643 14 C 3.358797 4.912941 2.985161 1.375073 1.905467 15 C 3.722771 3.689403 2.414481 2.490346 2.933853 16 C 3.610910 2.338410 3.612173 2.801587 3.141882 17 C 4.722530 1.343294 4.000711 4.125586 4.354853 18 C 5.641045 2.402633 3.561239 5.044571 5.308593 19 C 5.842313 3.593357 2.339716 4.875393 5.119940 20 C 5.122945 4.060629 1.350443 3.803943 4.058604 21 C 2.868262 4.872823 3.223081 2.398407 3.203259 22 C 1.742192 5.015529 4.636702 2.912784 3.868573 23 C 1.714118 6.006793 7.028047 4.523081 5.440776 24 C 2.542428 6.118735 6.595166 4.952321 5.915258 25 C 3.988934 7.104844 7.626827 6.409155 7.373515 26 C 4.704639 8.066892 8.975062 7.375112 8.331240 27 C 6.079884 9.115981 10.006126 8.709470 9.670470 28 C 6.765892 9.314852 9.871504 9.180164 10.144031 29 C 6.299626 8.506485 8.669955 8.433804 9.383714 30 C 4.983182 7.373068 7.464602 7.048603 7.997761 31 C 8.196354 10.557715 11.121754 10.607909 11.571211 32 H 7.362901 6.699871 5.455912 4.593855 3.651644 33 H 7.416950 7.257023 2.767049 4.940044 4.603851 34 H 3.018215 2.591062 4.493880 2.424776 2.777517 35 H 6.287347 2.659526 4.490155 6.026292 6.333259 36 H 3.733427 5.618760 2.992340 3.325659 4.054970 37 H 2.445604 6.607498 8.067355 5.293552 6.157141 38 H 4.431846 8.171975 9.332534 7.231096 8.160612 39 H 6.776291 9.927362 11.027598 9.501164 10.452618 40 H 7.123346 8.913607 8.794543 9.049398 9.978270 41 H 4.920919 6.878343 6.526401 6.601918 7.519198 42 H 5.270490 6.508571 2.254001 3.352108 3.524828 43 H 4.699616 6.960429 3.827762 2.595166 2.697292 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171842 6.618289 6.148995 0.000000 10 N 15.652360 14.222942 13.669780 7.606351 0.000000 11 C 1.355072 1.320910 2.090695 7.804245 15.387675 12 C 1.323236 2.200137 1.340132 7.186921 14.582711 13 C 3.609589 2.432436 1.452928 4.917345 12.368884 14 C 4.477729 2.869573 2.437262 3.778306 11.369741 15 C 4.908326 3.725884 3.280259 3.578765 10.916105 16 C 5.522531 4.199280 4.190982 3.980362 11.028401 17 C 6.093250 5.139340 5.117429 4.769121 11.223877 18 C 6.353694 5.807940 5.486546 5.035313 11.069084 19 C 5.624718 5.333185 4.734210 4.995216 11.290836 20 C 4.742518 4.251876 3.527613 4.469416 11.360474 21 C 5.768869 4.327095 3.756178 2.409081 9.943288 22 C 7.076988 5.392111 5.045137 1.301678 8.865117 23 C 9.189197 7.256863 7.183258 2.307303 7.754995 24 C 9.291978 7.566069 7.256601 1.377056 6.853003 25 C 10.616983 8.979111 8.586329 2.459679 5.377225 26 C 11.798329 10.040701 9.746012 3.737660 4.819712 27 C 13.030337 11.342297 10.983298 4.877218 3.497731 28 C 13.199795 11.688854 11.193509 5.074694 2.582836 29 C 12.164009 10.800240 10.207940 4.229626 3.498261 30 C 10.838722 9.426893 8.867590 2.846033 4.820450 31 C 14.556745 13.094304 12.563890 6.476157 1.147951 32 H 2.151204 2.100230 3.131404 8.553989 16.134136 33 H 2.151205 3.228118 2.128581 7.334139 14.505936 34 H 5.847239 4.195197 4.457626 4.075105 11.126927 35 H 7.381328 6.887628 6.570679 5.489221 10.808131 36 H 6.016174 4.873120 4.029890 2.575884 9.722963 37 H 10.051042 8.035680 8.076347 3.350296 7.718332 38 H 11.845865 9.956820 9.790352 4.092074 5.621446 39 H 13.941832 12.180430 11.882532 5.839459 3.482464 40 H 12.476496 11.272845 10.585868 4.862208 3.483525 41 H 10.059975 8.800941 8.147648 2.479961 5.636799 42 H 3.934427 3.308111 2.069363 4.966349 12.158114 43 H 4.156223 2.791751 2.085178 5.149913 12.499307 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480969 2.536711 0.000000 14 C 4.054124 3.612046 1.517844 0.000000 15 C 4.643498 4.112185 2.696267 1.578181 0.000000 16 C 5.018876 5.024483 3.890514 2.589608 1.476075 17 C 5.721372 5.707660 4.983714 3.826450 2.448062 18 C 6.284804 5.840026 5.305644 4.376426 2.812234 19 C 5.786355 4.939881 4.521233 3.907045 2.443109 20 C 4.862785 3.894149 3.188282 2.690080 1.467001 21 C 5.469253 4.784505 2.599297 1.466896 1.586815 22 C 6.605582 6.170865 3.887901 2.619226 2.680009 23 C 8.504973 8.403944 6.089552 4.792424 4.887692 24 C 8.791050 8.374775 6.050704 4.834433 4.713559 25 C 10.188399 9.645491 7.336061 6.189506 5.938878 26 C 11.279374 10.864675 8.501232 7.333349 7.179236 27 C 12.568885 12.057089 9.711772 8.584626 8.345069 28 C 12.871864 12.164359 9.906024 8.851997 8.464332 29 C 11.937127 11.096609 8.933474 7.938871 7.450006 30 C 10.574079 9.793499 7.604819 6.569435 6.121007 31 C 14.266558 13.500340 11.267615 10.246718 9.818121 32 H 1.080246 3.137529 4.463070 4.870412 5.410018 33 H 3.151429 1.079548 2.875788 4.061338 4.423176 34 H 5.108774 5.453794 4.159853 2.758240 2.217404 35 H 7.335373 6.886639 6.353188 5.387837 3.813733 36 H 5.941102 4.879631 2.757020 2.175029 2.211891 37 H 9.279948 9.328514 7.031299 5.733212 5.865872 38 H 11.216615 10.979225 8.586933 7.387855 7.377870 39 H 13.423185 12.993670 10.617167 9.476231 9.294362 40 H 12.358015 11.375387 9.327399 8.418879 7.829407 41 H 9.894994 8.986940 6.909593 5.948512 5.392591 42 H 4.146777 2.666855 1.086033 2.177912 2.916936 43 H 3.904161 3.176326 1.092793 2.119451 3.567894 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785142 2.390173 1.354038 0.000000 20 C 2.439426 2.727584 2.345794 1.339289 0.000000 21 C 2.639291 3.742482 4.076578 3.661228 2.644295 22 C 3.098800 4.148691 4.668468 4.602330 3.857270 23 C 4.749240 5.610027 6.343258 6.642018 6.123385 24 C 4.811099 5.547920 5.976570 6.152665 5.719898 25 C 6.043527 6.594641 6.831322 7.029961 6.759686 26 C 7.158786 7.709847 8.055941 8.351498 8.087573 27 C 8.345309 8.784417 8.996126 9.293112 9.131752 28 C 8.575034 8.895953 8.880807 9.097519 9.043974 29 C 7.678944 7.959124 7.795380 7.908750 7.886136 30 C 6.372500 6.758213 6.694792 6.785460 6.656610 31 C 9.929910 10.174075 10.073483 10.293741 10.315302 32 H 5.543440 6.167374 6.856767 6.517530 5.702864 33 H 5.510029 6.108476 5.995560 4.914275 3.918086 34 H 1.082046 2.112297 3.396596 3.867113 3.430184 35 H 3.310416 2.180538 1.088826 2.160922 3.326600 36 H 3.477913 4.396280 4.395703 3.717492 2.708394 37 H 5.579923 6.386008 7.206183 7.610405 7.134913 38 H 7.260425 7.901259 8.426887 8.776948 8.433068 39 H 9.229662 9.678426 9.961006 10.309035 10.139728 40 H 8.137785 8.314197 7.963866 8.000828 8.074858 41 H 5.782322 6.128506 5.910572 5.875632 5.766868 42 H 4.309669 5.251557 5.279793 4.283464 2.976582 43 H 4.675619 5.871677 6.293829 5.559900 4.224990 21 22 23 24 25 21 C 0.000000 22 C 1.477316 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612459 2.217090 1.367519 0.000000 25 C 4.864783 3.588822 2.539601 1.475930 0.000000 26 C 6.094286 4.721385 3.027952 2.508395 1.400688 27 C 7.279992 5.974028 4.409332 3.779559 2.421927 28 C 7.451506 6.309360 5.209188 4.270190 2.794389 29 C 6.492256 5.521688 4.950893 3.765439 2.422106 30 C 5.132573 4.136849 3.768933 2.486357 1.400123 31 C 8.829345 7.726977 6.619964 5.705060 4.229274 32 H 6.294334 7.318590 9.048174 9.453321 10.878594 33 H 5.001541 6.454897 8.791549 8.601683 9.777599 34 H 2.952988 3.062560 4.298771 4.663614 5.988465 35 H 4.927764 5.331527 6.761048 6.309968 6.976516 36 H 1.085129 2.130279 4.480419 3.913959 4.952857 37 H 4.931729 3.482768 1.080097 2.211498 2.943658 38 H 6.289340 4.841030 2.736557 2.738294 2.162888 39 H 8.220859 6.865381 5.070157 4.653105 3.404464 40 H 6.952945 6.157270 5.890333 4.632796 3.404772 41 H 4.483857 3.744098 4.036178 2.679313 2.147790 42 H 2.759066 4.154192 6.485917 6.218787 7.372180 43 H 3.083852 4.120937 6.096670 6.160485 7.452040 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788623 2.426200 1.399286 0.000000 30 C 2.413391 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453668 1.434885 2.453926 3.720035 32 H 11.912127 13.227234 13.597736 12.712540 11.340276 33 H 11.050168 12.174338 12.167224 11.030740 9.782854 34 H 6.959147 8.218659 8.622597 7.871423 6.546299 35 H 8.154041 8.973976 8.767314 7.692190 6.724121 36 H 6.256164 7.326001 7.327090 6.256666 4.968883 37 H 2.921755 4.252085 5.282720 5.304590 4.305266 38 H 1.084236 2.130911 3.384553 3.872702 3.402243 39 H 2.146558 1.083912 2.157726 3.408186 3.872199 40 H 3.872655 3.408349 2.157133 1.084037 2.147402 41 H 3.392903 3.871566 3.392107 2.144330 1.083297 42 H 8.614266 9.736346 9.782431 8.714443 7.446442 43 H 8.520817 9.748952 10.031865 9.148568 7.830682 31 32 33 34 35 31 C 0.000000 32 H 15.004872 0.000000 33 H 13.455460 4.167121 0.000000 34 H 10.008963 5.501953 6.079296 0.000000 35 H 9.869824 7.868995 6.989519 4.191378 0.000000 36 H 8.644816 6.863994 4.862400 3.962442 5.183494 37 H 6.622060 9.745021 9.769987 5.003721 7.564361 38 H 4.582547 11.781049 11.258014 6.901292 8.593769 39 H 2.675724 14.044656 13.147281 9.022549 9.925651 40 H 2.676287 13.174401 11.215831 8.454199 7.783491 41 H 4.595492 10.705583 8.909959 6.111706 5.970975 42 H 11.090791 5.195889 2.573449 4.785731 6.274781 43 H 11.396313 4.810556 3.531319 4.753235 7.328249 36 37 38 39 40 36 H 0.000000 37 H 5.552358 0.000000 38 H 6.593842 2.277404 0.000000 39 H 8.315399 4.704905 2.453484 0.000000 40 H 6.587402 6.322450 4.956705 4.303558 0.000000 41 H 4.190745 4.777813 4.296506 4.955466 2.475095 42 H 2.491869 7.491232 8.826896 10.691317 8.993311 43 H 3.229281 6.972402 8.523646 10.600377 9.605678 41 42 43 41 H 0.000000 42 H 6.653128 0.000000 43 H 7.231266 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258469 0.0643767 0.0619955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2819751868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2478219108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 3.55D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3310 1202. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464444 A.U. after 11 cycles NFock= 11 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 0.000022126 -0.000000544 -0.000017664 2 9 -0.000003584 -0.000002766 -0.000001251 3 9 0.000000976 0.000001926 -0.000000686 4 8 0.000005112 -0.000000509 -0.000005553 5 1 -0.000000119 0.000002554 0.000001277 6 7 -0.000000438 0.000001900 -0.000001044 7 7 -0.000002529 0.000004745 -0.000001328 8 7 0.000000831 0.000000405 -0.000001045 9 7 -0.000003586 -0.000007401 -0.000001348 10 7 -0.008299177 0.011923195 0.026485076 11 6 0.000000844 0.000001986 -0.000000399 12 6 0.000003705 -0.000001100 0.000000726 13 6 0.000000094 -0.000000130 0.000003192 14 6 -0.000009136 -0.000000380 -0.000005941 15 6 -0.000002896 0.000014494 0.000004989 16 6 0.000003554 -0.000000782 -0.000002235 17 6 0.000002212 0.000001674 0.000000195 18 6 -0.000002651 -0.000003172 -0.000000299 19 6 -0.000001842 0.000004466 -0.000000778 20 6 -0.000002538 -0.000007426 0.000000349 21 6 0.000009738 -0.000010685 0.000000488 22 6 -0.000002485 -0.000015310 -0.000022680 23 6 -0.000001782 0.000018626 0.000003925 24 6 -0.000004259 -0.000023181 -0.000007056 25 6 -0.000019106 0.000030154 0.000066384 26 6 0.000054215 -0.000000038 -0.000113098 27 6 0.000038547 0.000321751 0.000048319 28 6 0.000205902 -0.000292477 -0.000654088 29 6 -0.000129337 -0.000200351 0.000232788 30 6 0.000006935 -0.000087093 -0.000085035 31 6 0.008120259 -0.011671847 -0.025918337 32 1 0.000000974 0.000001403 -0.000000192 33 1 -0.000000699 0.000002315 0.000000064 34 1 0.000000285 -0.000000085 0.000004009 35 1 -0.000001928 -0.000001171 0.000000543 36 1 0.000006467 -0.000004223 -0.000000070 37 1 0.000001187 0.000002686 -0.000000209 38 1 0.000006753 -0.000010763 -0.000014416 39 1 -0.000003268 -0.000005045 0.000009323 40 1 -0.000001385 0.000008666 0.000004958 41 1 0.000002723 -0.000006744 -0.000011331 42 1 -0.000004792 0.000004640 -0.000002164 43 1 0.000004099 0.000005635 0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.026485076 RMS 0.003722177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207982 RMS 0.001967021 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 -- RFO/linear search Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329689 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99865 0.00000 0.00000 0.00001 0.00001 2.99865 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09516 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27727 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92394 A16 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00359 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A30 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12867 0.00000 0.00000 0.00001 0.00001 2.12868 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92577 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24927 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12359 -0.00000 0.00000 -0.00000 -0.00000 3.12359 D5 -0.84859 -0.00000 0.00000 -0.00000 -0.00000 -0.84859 D6 1.67865 -0.00000 0.00000 -0.00000 -0.00000 1.67864 D7 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84232 0.00000 0.00000 0.00000 0.00000 -0.84231 D21 -2.99676 0.00000 0.00000 0.00001 0.00001 -2.99675 D22 1.21352 0.00000 0.00000 0.00001 0.00001 1.21352 D23 2.27028 0.00000 0.00000 0.00000 0.00000 2.27029 D24 0.11584 0.00000 0.00000 0.00001 0.00001 0.11584 D25 -1.95707 0.00000 0.00000 0.00001 0.00001 -1.95706 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D30 1.17844 -0.00000 0.00000 -0.00000 -0.00000 1.17844 D31 -1.30559 -0.00000 0.00000 -0.00000 -0.00000 -1.30560 D32 -2.61153 -0.00000 0.00000 -0.00000 -0.00000 -2.61153 D33 -2.99306 -0.00000 0.00000 -0.00000 -0.00000 -2.99307 D34 0.80608 -0.00000 0.00000 -0.00000 -0.00000 0.80608 D35 -0.49985 -0.00000 0.00000 -0.00000 -0.00000 -0.49986 D36 -0.89597 -0.00000 0.00000 -0.00000 -0.00000 -0.89598 D37 2.90318 -0.00000 0.00000 -0.00000 -0.00000 2.90317 D38 1.59724 -0.00000 0.00000 -0.00000 -0.00000 1.59724 D39 -0.03285 0.00000 0.00000 0.00001 0.00001 -0.03285 D40 -2.58403 0.00000 0.00000 0.00001 0.00001 -2.58402 D41 2.44145 0.00000 0.00000 0.00000 0.00000 2.44146 D42 -0.10972 0.00000 0.00000 0.00001 0.00001 -0.10971 D43 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39983 -0.00000 0.00000 -0.00000 -0.00000 -2.39983 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87281 0.00000 0.00000 0.00000 0.00000 -2.87281 D48 0.28483 0.00000 0.00000 0.00001 0.00001 0.28484 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90598 0.00000 0.00000 0.00000 0.00000 2.90598 D51 2.31286 0.00000 0.00000 0.00000 0.00000 2.31287 D52 -0.81268 0.00000 0.00000 0.00000 0.00000 -0.81268 D53 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D54 3.06249 0.00000 0.00000 0.00000 0.00000 3.06249 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28068 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49318 0.00000 0.00000 0.00000 0.00000 -2.49318 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05393 0.00001 0.00000 0.00001 0.00001 -0.05391 D76 3.07102 0.00001 0.00000 0.00001 0.00001 3.07103 D77 1.28333 0.00001 0.00000 0.00002 0.00002 1.28335 D78 -1.87491 0.00001 0.00000 0.00002 0.00002 -1.87489 D79 -2.67164 0.00001 0.00000 0.00001 0.00001 -2.67163 D80 0.45330 0.00001 0.00000 0.00001 0.00001 0.45332 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D83 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12265 D84 0.00914 0.00000 0.00000 0.00000 0.00000 0.00914 D85 -2.95839 0.00001 0.00000 0.00002 0.00002 -2.95838 D86 0.18381 0.00001 0.00000 0.00002 0.00002 0.18382 D87 0.19341 0.00001 0.00000 0.00002 0.00002 0.19343 D88 -2.94757 0.00001 0.00000 0.00002 0.00002 -2.94756 D89 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D90 0.02129 0.00000 0.00000 0.00000 0.00000 0.02129 D91 0.00878 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D92 -3.12091 0.00000 0.00000 0.00000 0.00000 -3.12091 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725366 5.241852 7.313325 2 9 0 -1.079827 8.010273 3.878812 3 9 0 3.942073 9.709492 4.071874 4 8 0 3.115314 5.632500 4.850802 5 1 0 3.284092 5.417916 3.911652 6 7 0 5.204076 7.490489 0.928504 7 7 0 4.350354 6.050531 2.434893 8 7 0 4.957179 7.086033 3.062971 9 7 0 2.066874 7.504854 8.474188 10 7 0 -0.539658 9.416101 15.389313 11 6 0 4.522441 6.342066 1.158101 12 6 0 5.455142 7.931790 2.150458 13 6 0 4.961191 7.155021 4.514257 14 6 0 3.563145 6.916467 5.055008 15 6 0 2.449131 8.029835 4.954818 16 6 0 1.092793 7.556774 4.615185 17 6 0 0.153507 8.430920 4.204986 18 6 0 0.394027 9.849804 4.344146 19 6 0 1.683261 10.263349 4.327406 20 6 0 2.691506 9.393724 4.471968 21 6 0 3.118468 7.538260 6.306977 22 6 0 2.337316 6.872059 7.369267 23 6 0 1.065588 5.466050 8.879440 24 6 0 1.345445 6.720543 9.346373 25 6 0 0.942829 7.281927 10.650699 26 6 0 0.402995 6.471783 11.657651 27 6 0 0.019042 7.014067 12.873461 28 6 0 0.177273 8.386105 13.100975 29 6 0 0.721963 9.205329 12.106177 30 6 0 1.100290 8.651819 10.893042 31 6 0 -0.216964 8.952590 14.359621 32 1 0 4.143352 5.703019 0.373982 33 1 0 5.979993 8.837043 2.415927 34 1 0 0.857218 6.505252 4.713313 35 1 0 -0.447117 10.487222 4.611946 36 1 0 3.763220 8.311626 6.711584 37 1 0 0.507684 4.673909 9.356789 38 1 0 0.288284 5.404823 11.502646 39 1 0 -0.396737 6.379469 13.647605 40 1 0 0.845168 10.267485 12.284503 41 1 0 1.522377 9.280219 10.118122 42 1 0 5.360987 8.120836 4.808933 43 1 0 5.604338 6.364770 4.909301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227728 0.000000 3 F 5.948159 5.305101 0.000000 4 O 2.854572 4.919124 4.232271 0.000000 5 H 3.745932 5.075942 4.344679 0.978027 0.000000 6 N 7.610764 6.961460 4.049371 4.816583 4.108658 7 N 5.598537 5.950828 4.029193 2.745303 1.928194 8 N 5.648993 6.161595 2.988455 2.949841 2.510397 9 N 2.566206 5.592375 5.268506 4.211159 5.162719 10 N 9.368899 11.608607 12.176058 11.778568 12.741399 11 C 6.849881 6.447526 4.490708 4.014913 3.157467 12 C 6.913913 6.760118 3.023482 4.248928 3.759631 13 C 4.686743 6.134259 2.785610 2.416318 2.488640 14 C 3.358834 4.912946 2.985151 1.375072 1.905463 15 C 3.722800 3.689406 2.414480 2.490348 2.933850 16 C 3.610952 2.338414 3.612171 2.801596 3.141889 17 C 4.722569 1.343297 4.000712 4.125595 4.354860 18 C 5.641074 2.402635 3.561243 5.044577 5.308594 19 C 5.842338 3.593361 2.339719 4.875396 5.119935 20 C 5.122966 4.060631 1.350445 3.803937 4.058591 21 C 2.868268 4.872829 3.223081 2.398411 3.203260 22 C 1.742179 5.015543 4.636709 2.912808 3.868594 23 C 1.714144 6.006842 7.028062 4.523163 5.440864 24 C 2.542470 6.118788 6.595198 4.952417 5.915352 25 C 3.989027 7.104933 7.626891 6.409298 7.373657 26 C 4.704738 8.066972 8.975067 7.375246 8.331378 27 C 6.080082 9.116120 10.006169 8.709689 9.670692 28 C 6.766078 9.315032 9.871663 9.180401 10.144266 29 C 6.299793 8.506711 8.670254 8.434079 9.383989 30 C 4.983269 7.373189 7.464766 7.048778 7.997933 31 C 8.197104 10.558401 11.122420 10.608709 11.572008 32 H 7.363002 6.699914 5.455891 4.593882 3.651673 33 H 7.416992 7.257041 2.767028 4.940051 4.603858 34 H 3.018264 2.591066 4.493877 2.424788 2.777531 35 H 6.287371 2.659527 4.490160 6.026301 6.333262 36 H 3.733425 5.618764 2.992337 3.325659 4.054965 37 H 2.445619 6.607552 8.067369 5.293633 6.157232 38 H 4.431949 8.172082 9.332562 7.231248 8.160774 39 H 6.776474 9.927509 11.027644 9.501379 10.452840 40 H 7.123507 8.913823 8.794853 9.049671 9.978543 41 H 4.921027 6.878461 6.526585 6.602118 7.519395 42 H 5.270509 6.508566 2.253974 3.352106 3.524824 43 H 4.699649 6.960435 3.827737 2.595165 2.697291 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171878 6.618339 6.149028 0.000000 10 N 15.678439 14.249781 13.696099 7.633205 0.000000 11 C 1.355071 1.320910 2.090696 7.804294 15.414341 12 C 1.323236 2.200136 1.340132 7.186946 14.608493 13 C 3.609592 2.432442 1.452930 4.917368 12.395106 14 C 4.477744 2.869590 2.437272 3.778335 11.396448 15 C 4.908342 3.725897 3.280267 3.578783 10.942270 16 C 5.522560 4.199303 4.190996 3.980381 11.054583 17 C 6.093274 5.139358 5.117439 4.769135 11.249009 18 C 6.353704 5.807947 5.486547 5.035321 11.093042 19 C 5.624716 5.333182 4.734203 4.995222 11.314812 20 C 4.742515 4.251869 3.527603 4.469425 11.385488 21 C 5.768883 4.327114 3.756187 2.409101 9.969804 22 C 7.077019 5.392149 5.045161 1.301698 8.892146 23 C 9.189278 7.256961 7.183323 2.307277 7.781912 24 C 9.292060 7.566171 7.256676 1.377067 6.880172 25 C 10.617100 8.979256 8.586443 2.459751 5.404343 26 C 11.798421 10.040834 9.746097 3.737668 4.845916 27 C 13.030486 11.342502 10.983446 4.877304 3.522985 28 C 13.199997 11.689089 11.193713 5.074874 2.609861 29 C 12.164308 10.800542 10.208234 4.229863 3.523506 30 C 10.838901 9.427083 8.867767 2.846167 4.846649 31 C 14.557484 13.095093 12.564637 6.476896 1.174410 32 H 2.151204 2.100231 3.131405 8.554046 16.160993 33 H 2.151205 3.228116 2.128580 7.334150 14.530998 34 H 5.847277 4.195231 4.457647 4.075126 11.153532 35 H 7.381338 6.887635 6.570680 5.489224 10.830858 36 H 6.016174 4.873126 4.029887 2.575897 9.748723 37 H 10.051130 8.035785 8.076416 3.350270 7.744459 38 H 11.845990 9.956982 9.790462 4.092074 5.646417 39 H 13.941987 12.180639 11.882681 5.839530 3.503585 40 H 12.476799 11.273147 10.586167 4.862427 3.504631 41 H 10.060176 8.801156 8.147851 2.480104 5.661793 42 H 3.934424 3.308112 2.069363 4.966357 12.183586 43 H 4.156224 2.791759 2.085179 5.149938 12.525572 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480974 2.536711 0.000000 14 C 4.054142 3.612056 1.517844 0.000000 15 C 4.643515 4.112195 2.696263 1.578180 0.000000 16 C 5.018907 5.024501 3.890513 2.589610 1.476073 17 C 5.721399 5.707675 4.983712 3.826452 2.448061 18 C 6.284816 5.840029 5.305636 4.376426 2.812235 19 C 5.786355 4.939875 4.521221 3.907043 2.443110 20 C 4.862782 3.894142 3.188267 2.690073 1.466998 21 C 5.469272 4.784513 2.599297 1.466898 1.586818 22 C 6.605622 6.170887 3.887913 2.619241 2.680021 23 C 8.505075 8.404003 6.089595 4.792471 4.887724 24 C 8.791152 8.374839 6.050764 4.834501 4.713611 25 C 10.188541 9.645589 7.336161 6.189619 5.938971 26 C 11.279503 10.864738 8.501296 7.333429 7.179287 27 C 12.569083 12.057205 9.711900 8.584777 8.345180 28 C 12.872094 12.164544 9.906218 8.852206 8.464522 29 C 11.937431 11.096902 8.933760 7.939155 7.450291 30 C 10.574268 9.793669 7.604989 6.569607 6.121172 31 C 14.267337 13.501055 11.268351 10.247480 9.818853 32 H 1.080246 3.137528 4.463075 4.870431 5.410038 33 H 3.151428 1.079548 2.875786 4.061344 4.423182 34 H 5.108818 5.453820 4.159858 2.758241 2.217400 35 H 7.335385 6.886641 6.353180 5.387838 3.813734 36 H 5.941107 4.879625 2.757012 2.175027 2.211891 37 H 9.280059 9.328576 7.031341 5.733256 5.865902 38 H 11.216778 10.979317 8.587015 7.387951 7.377940 39 H 13.423390 12.993790 10.617293 9.476379 9.294472 40 H 12.358320 11.375685 9.327690 8.419164 7.829691 41 H 9.895206 8.987134 6.909791 5.948713 5.392778 42 H 4.146776 2.666850 1.086033 2.177910 2.916928 43 H 3.904167 3.176323 1.092793 2.119450 3.567891 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412410 1.445838 0.000000 19 C 2.785142 2.390173 1.354040 0.000000 20 C 2.439422 2.727583 2.345796 1.339292 0.000000 21 C 2.639292 3.742486 4.076582 3.661233 2.644296 22 C 3.098813 4.148704 4.668480 4.602342 3.857278 23 C 4.749288 5.610068 6.343279 6.642033 6.123401 24 C 4.811159 5.547969 5.976600 6.152692 5.719931 25 C 6.043630 6.594727 6.831383 7.030018 6.759754 26 C 7.158865 7.709907 8.055958 8.351499 8.087587 27 C 8.345453 8.784532 8.996179 9.293143 9.131808 28 C 8.575231 8.896133 8.880960 9.097667 9.044137 29 C 7.679206 7.959376 7.795641 7.909031 7.886428 30 C 6.372650 6.758349 6.694925 6.785606 6.656770 31 C 9.930649 10.174772 10.074127 10.294380 10.315982 32 H 5.543476 6.167406 6.856783 6.517532 5.702863 33 H 5.510041 6.108486 5.995559 4.914266 3.918079 34 H 1.082046 2.112298 3.396596 3.867113 3.430180 35 H 3.310417 2.180538 1.088826 2.160924 3.326603 36 H 3.477912 4.396281 4.395705 3.717493 2.708392 37 H 5.579970 6.386050 7.206206 7.610421 7.134929 38 H 7.260526 7.901345 8.426930 8.776975 8.433104 39 H 9.229807 9.678546 9.961068 10.309074 10.139787 40 H 8.138041 8.314442 7.964123 8.001112 8.075155 41 H 5.782484 6.128645 5.910703 5.875782 5.767045 42 H 4.309662 5.251547 5.279778 4.283445 2.976561 43 H 4.675620 5.871677 6.293823 5.559889 4.224975 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889208 2.423793 0.000000 24 C 3.612507 2.217141 1.367515 0.000000 25 C 4.864878 3.588925 2.539653 1.475980 0.000000 26 C 6.094332 4.721446 3.028033 2.508405 1.400609 27 C 7.280106 5.974170 4.409515 3.779663 2.421941 28 C 7.451703 6.309563 5.209336 4.270334 2.794483 29 C 6.492540 5.521941 4.950971 3.765555 2.422121 30 C 5.132743 4.137000 3.768942 2.486386 1.400046 31 C 8.830092 7.727742 6.620671 5.705770 4.229933 32 H 6.294356 7.318636 9.048292 9.453435 10.878750 33 H 5.001543 6.454908 8.791585 8.601727 9.777673 34 H 2.952986 3.062569 4.298834 4.663685 5.988582 35 H 4.927769 5.331538 6.761062 6.309988 6.976561 36 H 1.085130 2.130283 4.480416 3.913988 4.952930 37 H 4.931740 3.482766 1.080095 2.211484 2.943690 38 H 6.289394 4.841088 2.736633 2.738287 2.162813 39 H 8.220966 6.865509 5.070318 4.653184 3.404454 40 H 6.953228 6.157513 5.890400 4.632891 3.404763 41 H 4.484056 3.744271 4.036196 2.679337 2.147717 42 H 2.759061 4.154196 6.485936 6.218823 7.372254 43 H 3.083849 4.120948 6.096717 6.160548 7.452147 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788402 2.425788 1.399085 0.000000 30 C 2.413173 2.788080 2.407806 1.386074 0.000000 31 C 3.720134 2.454026 1.435451 2.454276 3.720590 32 H 11.912281 13.227462 13.597980 12.712847 11.340470 33 H 11.050196 12.174408 12.167381 11.031023 9.783010 34 H 6.959257 8.218847 8.622807 7.871667 6.546441 35 H 8.154041 8.974003 8.767449 7.692431 6.724235 36 H 6.256174 7.326067 7.327270 6.256963 4.969056 37 H 2.921861 4.252304 5.282849 5.304603 4.305232 38 H 1.084246 2.131031 3.384526 3.872489 3.402052 39 H 2.146628 1.083921 2.157516 3.407781 3.871987 40 H 3.872443 3.407944 2.156920 1.084046 2.147470 41 H 3.392709 3.871350 3.392072 2.144442 1.083302 42 H 8.614290 9.736423 9.782598 8.714725 7.446601 43 H 8.520895 9.749101 10.032066 9.148846 7.830849 31 32 33 34 35 31 C 0.000000 32 H 15.005671 0.000000 33 H 13.456131 4.167121 0.000000 34 H 10.009725 5.502004 6.079314 0.000000 35 H 9.870422 7.869012 6.989516 4.191379 0.000000 36 H 8.645529 6.864002 4.862388 3.962439 5.183497 37 H 6.622730 9.745151 9.770027 5.003784 7.564376 38 H 4.583038 11.781240 11.258070 6.901425 8.593796 39 H 2.675862 14.044894 13.147355 9.022737 9.925689 40 H 2.676413 13.174706 11.216122 8.454434 7.783727 41 H 4.595972 10.705799 8.910138 6.111861 5.971075 42 H 11.091483 5.195889 2.573441 4.785728 6.274764 43 H 11.397057 4.810563 3.531312 4.753241 7.328243 36 37 38 39 40 36 H 0.000000 37 H 5.552352 0.000000 38 H 6.593858 2.277514 0.000000 39 H 8.315459 4.705105 2.453577 0.000000 40 H 6.587704 6.322459 4.956501 4.303143 0.000000 41 H 4.190949 4.777795 4.296346 4.955259 2.475179 42 H 2.491855 7.491251 8.826938 10.691392 8.993602 43 H 3.229270 6.972449 8.523739 10.600522 9.605961 41 42 43 41 H 0.000000 42 H 6.653314 0.000000 43 H 7.231464 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257653 0.0643197 0.0619429 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4106515314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3765084908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3197 3166. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1948 1825. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452173 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005105 -0.000006259 0.000026994 2 9 0.000003507 -0.000000497 0.000000902 3 9 -0.000003902 -0.000000008 0.000000158 4 8 0.000000660 0.000000820 0.000003259 5 1 0.000000096 -0.000000037 -0.000002414 6 7 0.000000139 0.000002284 0.000001024 7 7 -0.000004298 0.000003326 0.000000735 8 7 -0.000001366 0.000000525 0.000001051 9 7 -0.000004086 0.000011514 -0.000002468 10 7 0.009150419 -0.013151400 -0.029208436 11 6 0.000000284 0.000001218 0.000000170 12 6 0.000004453 0.000000491 -0.000000460 13 6 0.000003870 -0.000000631 0.000002719 14 6 -0.000010611 -0.000000584 -0.000014317 15 6 0.000001198 0.000004865 0.000015549 16 6 -0.000002562 -0.000002496 -0.000001502 17 6 -0.000002330 -0.000004290 -0.000002600 18 6 -0.000000686 0.000002606 0.000000108 19 6 -0.000001630 -0.000006832 -0.000001277 20 6 0.000000934 0.000009275 -0.000001291 21 6 0.000008151 -0.000003332 0.000001846 22 6 -0.000006906 0.000023844 0.000022160 23 6 -0.000005736 -0.000018243 -0.000009522 24 6 0.000010104 0.000022332 0.000009805 25 6 0.000018140 -0.000033913 -0.000074648 26 6 -0.000045503 -0.000005142 0.000129805 27 6 -0.000043219 -0.000357584 -0.000053873 28 6 -0.000227426 0.000319378 0.000721533 29 6 0.000141418 0.000218735 -0.000256361 30 6 -0.000022858 0.000097001 0.000088462 31 6 -0.008956293 0.012866620 0.028583948 32 1 0.000000963 0.000001406 -0.000000030 33 1 -0.000000645 0.000002320 -0.000000116 34 1 -0.000000896 -0.000000296 0.000001647 35 1 -0.000001135 -0.000001913 0.000001383 36 1 0.000005362 -0.000005903 0.000002698 37 1 -0.000000171 -0.000004006 -0.000000837 38 1 -0.000002223 0.000008775 0.000016402 39 1 0.000005778 0.000001813 -0.000010085 40 1 -0.000001810 -0.000011601 -0.000005232 41 1 -0.000003742 0.000006099 0.000013077 42 1 -0.000004319 0.000003885 -0.000001922 43 1 0.000003982 0.000005834 0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.029208436 RMS 0.004104846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313587 RMS 0.002169245 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 -- RFO/linear search Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329771 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99865 -0.00001 0.00000 -0.00001 -0.00001 2.99864 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94933 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92394 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89049 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00359 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11374 0.00000 0.00000 0.00000 0.00000 2.11374 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02321 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A30 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16493 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12868 -0.00001 0.00000 -0.00001 -0.00001 2.12867 A47 1.92577 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94706 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07288 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09355 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12359 -0.00000 0.00000 -0.00000 -0.00000 3.12359 D5 -0.84859 -0.00000 0.00000 -0.00000 -0.00000 -0.84859 D6 1.67864 0.00000 0.00000 0.00000 0.00000 1.67865 D7 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84231 0.00000 0.00000 0.00001 0.00001 -0.84231 D21 -2.99675 0.00000 0.00000 0.00001 0.00001 -2.99675 D22 1.21352 0.00000 0.00000 0.00000 0.00000 1.21353 D23 2.27029 0.00000 0.00000 0.00001 0.00001 2.27029 D24 0.11584 0.00000 0.00000 0.00001 0.00001 0.11585 D25 -1.95706 0.00000 0.00000 0.00000 0.00000 -1.95706 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13504 D30 1.17844 -0.00000 0.00000 -0.00000 -0.00000 1.17844 D31 -1.30560 -0.00000 0.00000 -0.00000 -0.00000 -1.30560 D32 -2.61153 -0.00000 0.00000 -0.00000 -0.00000 -2.61154 D33 -2.99307 -0.00000 0.00000 -0.00000 -0.00000 -2.99307 D34 0.80608 -0.00000 0.00000 -0.00000 -0.00000 0.80608 D35 -0.49986 -0.00000 0.00000 -0.00000 -0.00000 -0.49986 D36 -0.89598 -0.00000 0.00000 -0.00000 -0.00000 -0.89598 D37 2.90317 -0.00000 0.00000 -0.00000 -0.00000 2.90317 D38 1.59724 -0.00000 0.00000 -0.00000 -0.00000 1.59723 D39 -0.03285 -0.00000 0.00000 -0.00000 -0.00000 -0.03285 D40 -2.58402 -0.00000 0.00000 -0.00000 -0.00000 -2.58402 D41 2.44146 0.00000 0.00000 0.00000 0.00000 2.44146 D42 -0.10971 0.00000 0.00000 0.00000 0.00000 -0.10971 D43 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08208 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39983 -0.00000 0.00000 -0.00000 -0.00000 -2.39983 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87281 -0.00000 0.00000 -0.00000 -0.00000 -2.87281 D48 0.28484 -0.00000 0.00000 -0.00000 -0.00000 0.28484 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90598 0.00000 0.00000 0.00000 0.00000 2.90598 D51 2.31287 0.00000 0.00000 0.00000 0.00000 2.31287 D52 -0.81268 0.00000 0.00000 0.00000 0.00000 -0.81267 D53 0.01614 -0.00000 0.00000 -0.00000 -0.00000 0.01614 D54 3.06249 -0.00000 0.00000 -0.00000 -0.00000 3.06248 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28068 0.00000 0.00000 0.00001 0.00001 2.28069 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48160 D70 -2.49318 0.00000 0.00000 0.00000 0.00000 -2.49318 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05391 0.00001 0.00000 0.00002 0.00002 -0.05390 D76 3.07103 0.00001 0.00000 0.00002 0.00002 3.07105 D77 1.28335 0.00001 0.00000 0.00001 0.00001 1.28336 D78 -1.87489 0.00001 0.00000 0.00001 0.00001 -1.87488 D79 -2.67163 0.00001 0.00000 0.00001 0.00001 -2.67161 D80 0.45332 0.00001 0.00000 0.00001 0.00001 0.45333 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D83 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12264 D84 0.00914 -0.00000 0.00000 -0.00000 -0.00000 0.00914 D85 -2.95838 0.00001 0.00000 0.00001 0.00001 -2.95837 D86 0.18382 0.00001 0.00000 0.00001 0.00001 0.18383 D87 0.19343 0.00001 0.00000 0.00001 0.00001 0.19344 D88 -2.94756 0.00001 0.00000 0.00001 0.00001 -2.94755 D89 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D90 0.02129 0.00000 0.00000 0.00000 0.00000 0.02129 D91 0.00878 0.00000 0.00000 0.00000 0.00000 0.00878 D92 -3.12091 0.00000 0.00000 0.00000 0.00000 -3.12091 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12517 0.00000 0.00000 0.00000 0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044207 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725214 5.242167 7.314069 2 9 0 -1.080015 8.010392 3.879460 3 9 0 3.941893 9.709594 4.072332 4 8 0 3.115104 5.632656 4.851563 5 1 0 3.283865 5.417998 3.912424 6 7 0 5.203823 7.490310 0.929105 7 7 0 4.350101 6.050488 2.435624 8 7 0 4.956960 7.086026 3.063607 9 7 0 2.066714 7.505250 8.474790 10 7 0 -0.532401 9.406178 15.365919 11 6 0 4.522168 6.341919 1.158806 12 6 0 5.454924 7.931702 2.151019 13 6 0 4.961001 7.155125 4.514885 14 6 0 3.562958 6.916632 5.055669 15 6 0 2.448955 8.030006 4.955416 16 6 0 1.092607 7.556929 4.615834 17 6 0 0.153324 8.431052 4.205587 18 6 0 0.393855 9.849946 4.344644 19 6 0 1.683091 10.263479 4.327858 20 6 0 2.691332 9.393863 4.472466 21 6 0 3.118304 7.538519 6.307597 22 6 0 2.337155 6.872393 7.369928 23 6 0 1.065435 5.466433 8.880146 24 6 0 1.345293 6.720964 9.346988 25 6 0 0.942679 7.282403 10.651234 26 6 0 0.402832 6.472213 11.658250 27 6 0 0.018871 7.014451 12.873960 28 6 0 0.177132 8.386707 13.101347 29 6 0 0.721885 9.206038 12.106389 30 6 0 1.100165 8.652399 10.893416 31 6 0 -0.216962 8.953051 14.359457 32 1 0 4.143050 5.702819 0.374745 33 1 0 5.979799 8.836965 2.416406 34 1 0 0.857025 6.505416 4.714040 35 1 0 -0.447280 10.487388 4.612412 36 1 0 3.763067 8.311905 6.712147 37 1 0 0.507532 4.674316 9.357540 38 1 0 0.288152 5.405254 11.503283 39 1 0 -0.396896 6.379894 13.648131 40 1 0 0.845082 10.268202 12.284620 41 1 0 1.522247 9.280707 10.118426 42 1 0 5.360817 8.120954 4.809484 43 1 0 5.604142 6.364894 4.909980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227707 0.000000 3 F 5.948146 5.305097 0.000000 4 O 2.854508 4.919110 4.232282 0.000000 5 H 3.745864 5.075928 4.344694 0.978029 0.000000 6 N 7.610692 6.961444 4.049391 4.816566 4.108638 7 N 5.598450 5.950802 4.029207 2.745280 1.928170 8 N 5.648932 6.161586 2.988478 2.949831 2.510389 9 N 2.566212 5.592328 5.268498 4.211117 5.162680 10 N 9.341740 11.583905 12.151399 11.751402 12.714245 11 C 6.849793 6.447497 4.490723 4.014889 3.157441 12 C 6.913858 6.760113 3.023509 4.248919 3.759621 13 C 4.686700 6.134258 2.785633 2.416319 2.488644 14 C 3.358795 4.912940 2.985161 1.375073 1.905467 15 C 3.722780 3.689403 2.414481 2.490347 2.933853 16 C 3.610926 2.338410 3.612173 2.801587 3.141882 17 C 4.722551 1.343294 4.000711 4.125585 4.354852 18 C 5.641066 2.402633 3.561239 5.044571 5.308590 19 C 5.842329 3.593357 2.339716 4.875392 5.119936 20 C 5.122955 4.060629 1.350443 3.803942 4.058601 21 C 2.868261 4.872822 3.223085 2.398408 3.203259 22 C 1.742192 5.015522 4.636705 2.912785 3.868573 23 C 1.714118 6.006792 7.028052 4.523080 5.440776 24 C 2.542428 6.118709 6.595168 4.952322 5.915257 25 C 3.988934 7.104800 7.626827 6.409156 7.373514 26 C 4.704638 8.066871 8.975063 7.375112 8.331239 27 C 6.079884 9.115947 10.006126 8.709470 9.670469 28 C 6.765892 9.314786 9.871504 9.180165 10.144030 29 C 6.299625 8.506396 8.669953 8.433805 9.383712 30 C 4.983181 7.372987 7.464601 7.048604 7.997759 31 C 8.196353 10.557642 11.121753 10.607910 11.571210 32 H 7.362904 6.699875 5.455902 4.593854 3.651643 33 H 7.416952 7.257047 2.767062 4.940047 4.603853 34 H 3.018228 2.591062 4.493881 2.424777 2.777520 35 H 6.287371 2.659527 4.490155 6.026293 6.333257 36 H 3.733423 5.618761 2.992347 3.325659 4.054970 37 H 2.445604 6.607502 8.067360 5.293551 6.157141 38 H 4.431846 8.171983 9.332535 7.231096 8.160613 39 H 6.776291 9.927342 11.027598 9.501164 10.452619 40 H 7.123345 8.913497 8.794542 9.049400 9.978267 41 H 4.920917 6.878239 6.526399 6.601918 7.519194 42 H 5.270482 6.508570 2.254000 3.352108 3.524828 43 H 4.699600 6.960431 3.827760 2.595168 2.697297 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171845 6.618287 6.148998 0.000000 10 N 15.652362 14.222940 13.669787 7.606352 0.000000 11 C 1.355072 1.320910 2.090695 7.804244 15.387671 12 C 1.323236 2.200137 1.340132 7.186927 14.582720 13 C 3.609589 2.432437 1.452928 4.917350 12.368898 14 C 4.477731 2.869571 2.437263 3.778307 11.369743 15 C 4.908335 3.725882 3.280264 3.578753 10.916085 16 C 5.522546 4.199280 4.190989 3.980338 11.028359 17 C 6.093265 5.139338 5.117435 4.769095 11.223819 18 C 6.353706 5.807936 5.486551 5.035292 11.069028 19 C 5.624726 5.333178 4.734212 4.995202 11.290800 20 C 4.742524 4.251869 3.527614 4.469408 11.360455 21 C 5.768872 4.327093 3.756178 2.409082 9.943289 22 C 7.076991 5.392109 5.045138 1.301678 8.865117 23 C 9.189200 7.256860 7.183257 2.307303 7.754994 24 C 9.291981 7.566066 7.256603 1.377056 6.853003 25 C 10.616985 8.979108 8.586332 2.459679 5.377224 26 C 11.798331 10.040699 9.746012 3.737658 4.819711 27 C 13.030339 11.342294 10.983300 4.877216 3.497731 28 C 13.199797 11.688852 11.193515 5.074694 2.582836 29 C 12.164011 10.800238 10.207949 4.229628 3.498261 30 C 10.838725 9.426891 8.867598 2.846036 4.820450 31 C 14.556747 13.094302 12.563896 6.476157 1.147951 32 H 2.151204 2.100230 3.131404 8.553985 16.134126 33 H 2.151205 3.228118 2.128581 7.334148 14.505952 34 H 5.847256 4.195201 4.457635 4.075078 11.126880 35 H 7.381341 6.887623 6.570683 5.489196 10.808061 36 H 6.016176 4.873117 4.029889 2.575891 9.722975 37 H 10.051045 8.035678 8.076346 3.350296 7.718329 38 H 11.845865 9.956816 9.790347 4.092070 5.621447 39 H 13.941833 12.180427 11.882531 5.839457 3.482464 40 H 12.476500 11.272844 10.585881 4.862211 3.483525 41 H 10.059978 8.800939 8.147660 2.479966 5.636799 42 H 3.934425 3.308110 2.069363 4.966355 12.158131 43 H 4.156223 2.791758 2.085179 5.149921 12.499329 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480969 2.536710 0.000000 14 C 4.054124 3.612049 1.517844 0.000000 15 C 4.643500 4.112196 2.696267 1.578181 0.000000 16 C 5.018883 5.024498 3.890515 2.589608 1.476075 17 C 5.721377 5.707676 4.983715 3.826450 2.448062 18 C 6.284806 5.840040 5.305644 4.376426 2.812234 19 C 5.786353 4.939892 4.521232 3.907045 2.443108 20 C 4.862783 3.894158 3.188282 2.690080 1.467001 21 C 5.469253 4.784509 2.599295 1.466896 1.586814 22 C 6.605582 6.170869 3.887900 2.619226 2.680006 23 C 8.504973 8.403947 6.089550 4.792423 4.887693 24 C 8.791048 8.374779 6.050707 4.834433 4.713551 25 C 10.188397 9.645496 7.336067 6.189507 5.938865 26 C 11.279372 10.864677 8.501232 7.333348 7.179229 27 C 12.568883 12.057093 9.711774 8.584625 8.345058 28 C 12.871861 12.164367 9.906035 8.851999 8.464314 29 C 11.937123 11.096620 8.933492 7.938874 7.449982 30 C 10.574074 9.793510 7.604836 6.569439 6.120984 31 C 14.266554 13.500349 11.267628 10.246720 9.818102 32 H 1.080246 3.137529 4.463071 4.870411 5.410019 33 H 3.151429 1.079548 2.875788 4.061344 4.423191 34 H 5.108786 5.453810 4.159856 2.758239 2.217404 35 H 7.335375 6.886654 6.353188 5.387837 3.813733 36 H 5.941101 4.879634 2.757018 2.175029 2.211891 37 H 9.279949 9.328516 7.031295 5.733211 5.865874 38 H 11.216614 10.979222 8.586924 7.387851 7.377869 39 H 13.423184 12.993671 10.617166 9.476230 9.294355 40 H 12.358010 11.375401 9.327423 8.418884 7.829378 41 H 9.894989 8.986954 6.909616 5.948518 5.392561 42 H 4.146776 2.666854 1.086033 2.177911 2.916934 43 H 3.904165 3.176322 1.092793 2.119451 3.567894 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785141 2.390172 1.354038 0.000000 20 C 2.439426 2.727584 2.345794 1.339289 0.000000 21 C 2.639289 3.742482 4.076579 3.661230 2.644297 22 C 3.098794 4.148686 4.668466 4.602331 3.857270 23 C 4.749239 5.610028 6.343263 6.642023 6.123389 24 C 4.811081 5.547900 5.976555 6.152657 5.719893 25 C 6.043500 6.594607 6.831293 7.029944 6.759676 26 C 7.158773 7.709831 8.055929 8.351492 8.087569 27 C 8.345288 8.784391 8.996103 9.293098 9.131744 28 C 8.574996 8.895903 8.880760 9.097489 9.043957 29 C 7.678893 7.959054 7.795313 7.908707 7.886113 30 C 6.372451 6.758147 6.694729 6.785420 6.656589 31 C 9.929870 10.174020 10.073431 10.293707 10.315284 32 H 5.543444 6.167376 6.856765 6.517524 5.702859 33 H 5.510048 6.108498 5.995582 4.914295 3.918103 34 H 1.082046 2.112297 3.396595 3.867112 3.430185 35 H 3.310416 2.180539 1.088826 2.160922 3.326600 36 H 3.477912 4.396281 4.395706 3.717496 2.708398 37 H 5.579924 6.386013 7.206192 7.610413 7.134918 38 H 7.260427 7.901266 8.426896 8.776954 8.433070 39 H 9.229649 9.678411 9.960995 10.309029 10.139724 40 H 8.137724 8.314110 7.963779 8.000772 8.074829 41 H 5.782259 6.128420 5.910488 5.875576 5.766839 42 H 4.309668 5.251556 5.279791 4.283462 2.976579 43 H 4.675620 5.871678 6.293829 5.559899 4.224989 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612460 2.217090 1.367519 0.000000 25 C 4.864784 3.588821 2.539600 1.475930 0.000000 26 C 6.094284 4.721384 3.027953 2.508395 1.400688 27 C 7.279990 5.974026 4.409332 3.779559 2.421927 28 C 7.451508 6.309360 5.209187 4.270190 2.794389 29 C 6.492260 5.521690 4.950890 3.765439 2.422106 30 C 5.132577 4.136851 3.768931 2.486357 1.400123 31 C 8.829347 7.726977 6.619962 5.705060 4.229273 32 H 6.294333 7.318589 9.048173 9.453317 10.878588 33 H 5.001548 6.454903 8.791553 8.601690 9.777609 34 H 2.952983 3.062548 4.298763 4.663590 5.988432 35 H 4.927765 5.331525 6.761054 6.309951 6.976481 36 H 1.085129 2.130280 4.480418 3.913964 4.952864 37 H 4.931729 3.482768 1.080097 2.211498 2.943657 38 H 6.289335 4.841026 2.736560 2.738293 2.162888 39 H 8.220857 6.865379 5.070158 4.653105 3.404464 40 H 6.952950 6.157272 5.890330 4.632796 3.404772 41 H 4.483864 3.744101 4.036175 2.679313 2.147790 42 H 2.759064 4.154192 6.485914 6.218790 7.372188 43 H 3.083848 4.120935 6.096664 6.160489 7.452050 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788624 2.426200 1.399286 0.000000 30 C 2.413391 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453668 1.434885 2.453926 3.720035 32 H 11.912124 13.227230 13.597727 12.712529 11.340265 33 H 11.050173 12.174344 12.167237 11.030759 9.782872 34 H 6.959128 8.218632 8.622555 7.871369 6.546247 35 H 8.154027 8.973949 8.767256 7.692106 6.724044 36 H 6.256164 7.326003 7.327101 6.256685 4.968902 37 H 2.921757 4.252085 5.282718 5.304585 4.305261 38 H 1.084236 2.130911 3.384553 3.872702 3.402243 39 H 2.146558 1.083912 2.157726 3.408186 3.872199 40 H 3.872655 3.408349 2.157133 1.084037 2.147402 41 H 3.392903 3.871566 3.392107 2.144330 1.083297 42 H 8.614266 9.736350 9.782444 8.714466 7.446463 43 H 8.520816 9.748957 10.031883 9.148597 7.830708 31 32 33 34 35 31 C 0.000000 32 H 15.004862 0.000000 33 H 13.455475 4.167121 0.000000 34 H 10.008918 5.501963 6.079314 0.000000 35 H 9.869758 7.868993 6.989541 4.191377 0.000000 36 H 8.644828 6.863992 4.862405 3.962438 5.183497 37 H 6.622057 9.745021 9.769990 5.003716 7.564372 38 H 4.582547 11.781050 11.258012 6.901289 8.593780 39 H 2.675724 14.044655 13.147285 9.022531 9.925637 40 H 2.676287 13.174386 11.215856 8.454135 7.783381 41 H 4.595493 10.705570 8.909983 6.111641 5.970872 42 H 11.090807 5.195887 2.573447 4.785731 6.274778 43 H 11.396334 4.810561 3.531312 4.753237 7.328248 36 37 38 39 40 36 H 0.000000 37 H 5.552357 0.000000 38 H 6.593833 2.277413 0.000000 39 H 8.315397 4.704907 2.453485 0.000000 40 H 6.587427 6.322444 4.956705 4.303558 0.000000 41 H 4.190774 4.777807 4.296505 4.955466 2.475095 42 H 2.491866 7.491229 8.826886 10.691316 8.993342 43 H 3.229275 6.972394 8.523632 10.600376 9.605716 41 42 43 41 H 0.000000 42 H 6.653158 0.000000 43 H 7.231303 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258477 0.0643768 0.0619955 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2824525705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2482992848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2780 99. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1910 70. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464444 A.U. after 11 cycles NFock= 11 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 0.000022075 -0.000000524 -0.000017687 2 9 -0.000003589 -0.000002766 -0.000001235 3 9 0.000000979 0.000001931 -0.000000672 4 8 0.000005079 -0.000000497 -0.000005546 5 1 -0.000000096 0.000002544 0.000001283 6 7 -0.000000432 0.000001896 -0.000001044 7 7 -0.000002468 0.000004708 -0.000001324 8 7 0.000000728 0.000000490 -0.000001048 9 7 -0.000003549 -0.000007416 -0.000001330 10 7 -0.008299460 0.011923270 0.026484949 11 6 0.000000852 0.000001981 -0.000000399 12 6 0.000003700 -0.000001098 0.000000724 13 6 0.000000108 -0.000000120 0.000003135 14 6 -0.000009037 -0.000000373 -0.000005779 15 6 -0.000002888 0.000014395 0.000004814 16 6 0.000003543 -0.000000762 -0.000002196 17 6 0.000002196 0.000001681 0.000000220 18 6 -0.000002637 -0.000003189 -0.000000279 19 6 -0.000001837 0.000004486 -0.000000759 20 6 -0.000002548 -0.000007434 0.000000354 21 6 0.000009684 -0.000010622 0.000000486 22 6 -0.000002459 -0.000015326 -0.000022673 23 6 -0.000001767 0.000018621 0.000003932 24 6 -0.000004269 -0.000023177 -0.000007060 25 6 -0.000019095 0.000030152 0.000066388 26 6 0.000054177 -0.000000030 -0.000113113 27 6 0.000038544 0.000321751 0.000048317 28 6 0.000205910 -0.000292479 -0.000654084 29 6 -0.000129335 -0.000200351 0.000232789 30 6 0.000006973 -0.000087101 -0.000085020 31 6 0.008120533 -0.011671921 -0.025918214 32 1 0.000000973 0.000001405 -0.000000193 33 1 -0.000000708 0.000002321 0.000000064 34 1 0.000000300 -0.000000093 0.000003958 35 1 -0.000001933 -0.000001164 0.000000511 36 1 0.000006420 -0.000004179 -0.000000079 37 1 0.000001195 0.000002682 -0.000000206 38 1 0.000006753 -0.000010764 -0.000014416 39 1 -0.000003270 -0.000005045 0.000009321 40 1 -0.000001383 0.000008666 0.000004959 41 1 0.000002718 -0.000006743 -0.000011333 42 1 -0.000004741 0.000004609 -0.000002128 43 1 0.000004061 0.000005588 0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484949 RMS 0.003722177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207978 RMS 0.001967021 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 -- RFO/linear search Update second derivatives using D2CorX and points 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329689 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99864 0.00000 0.00000 0.00001 0.00001 2.99865 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53090 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04714 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79373 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09516 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27726 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94933 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92395 A16 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00359 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A26 2.02321 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A30 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16493 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12867 0.00000 0.00000 0.00001 0.00001 2.12867 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24926 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07828 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07288 0.00002 0.00000 0.00003 0.00003 2.07291 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09355 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12359 -0.00000 0.00000 -0.00000 -0.00000 3.12359 D5 -0.84859 -0.00000 0.00000 -0.00000 -0.00000 -0.84860 D6 1.67865 -0.00000 0.00000 -0.00000 -0.00000 1.67864 D7 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84231 0.00000 0.00000 0.00000 0.00000 -0.84230 D21 -2.99675 0.00000 0.00000 0.00001 0.00001 -2.99674 D22 1.21353 0.00000 0.00000 0.00001 0.00001 1.21354 D23 2.27029 0.00000 0.00000 0.00000 0.00000 2.27030 D24 0.11585 0.00000 0.00000 0.00000 0.00000 0.11586 D25 -1.95706 0.00000 0.00000 0.00001 0.00001 -1.95705 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D30 1.17844 -0.00000 0.00000 -0.00000 -0.00000 1.17844 D31 -1.30560 -0.00000 0.00000 -0.00000 -0.00000 -1.30560 D32 -2.61154 -0.00000 0.00000 -0.00000 -0.00000 -2.61154 D33 -2.99307 -0.00000 0.00000 -0.00000 -0.00000 -2.99307 D34 0.80608 -0.00000 0.00000 -0.00000 -0.00000 0.80608 D35 -0.49986 -0.00000 0.00000 -0.00000 -0.00000 -0.49986 D36 -0.89598 -0.00000 0.00000 -0.00000 -0.00000 -0.89598 D37 2.90317 -0.00000 0.00000 -0.00000 -0.00000 2.90317 D38 1.59723 -0.00000 0.00000 -0.00000 -0.00000 1.59723 D39 -0.03285 0.00000 0.00000 0.00001 0.00001 -0.03285 D40 -2.58402 0.00000 0.00000 0.00001 0.00001 -2.58401 D41 2.44146 0.00000 0.00000 0.00000 0.00000 2.44146 D42 -0.10971 0.00000 0.00000 0.00001 0.00001 -0.10970 D43 0.08208 -0.00000 0.00000 -0.00000 -0.00000 0.08208 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39983 -0.00000 0.00000 -0.00000 -0.00000 -2.39984 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87281 0.00000 0.00000 0.00000 0.00000 -2.87281 D48 0.28484 0.00000 0.00000 0.00001 0.00001 0.28484 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90598 0.00000 0.00000 0.00000 0.00000 2.90599 D51 2.31287 0.00000 0.00000 0.00000 0.00000 2.31287 D52 -0.81267 0.00000 0.00000 0.00000 0.00000 -0.81267 D53 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D54 3.06248 0.00000 0.00000 0.00000 0.00000 3.06248 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 -0.00000 0.00000 -0.00000 -0.00000 0.48160 D70 -2.49318 0.00000 0.00000 0.00000 0.00000 -2.49318 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05390 0.00001 0.00000 0.00001 0.00001 -0.05388 D76 3.07105 0.00001 0.00000 0.00001 0.00001 3.07106 D77 1.28336 0.00001 0.00000 0.00002 0.00002 1.28338 D78 -1.87488 0.00001 0.00000 0.00002 0.00002 -1.87487 D79 -2.67161 0.00001 0.00000 0.00001 0.00001 -2.67160 D80 0.45333 0.00001 0.00000 0.00001 0.00001 0.45334 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D83 -3.12264 0.00000 0.00000 0.00000 0.00000 -3.12264 D84 0.00914 0.00000 0.00000 0.00000 0.00000 0.00915 D85 -2.95837 0.00001 0.00000 0.00002 0.00002 -2.95835 D86 0.18383 0.00001 0.00000 0.00002 0.00002 0.18385 D87 0.19344 0.00001 0.00000 0.00002 0.00002 0.19346 D88 -2.94755 0.00001 0.00000 0.00002 0.00002 -2.94753 D89 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D90 0.02129 0.00000 0.00000 0.00000 0.00000 0.02129 D91 0.00878 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D92 -3.12091 0.00000 0.00000 0.00000 0.00000 -3.12091 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12517 D100 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725400 5.241836 7.313337 2 9 0 -1.079826 8.010307 3.878858 3 9 0 3.942089 9.709484 4.071874 4 8 0 3.115306 5.632497 4.850794 5 1 0 3.284073 5.417919 3.911640 6 7 0 5.204067 7.490485 0.928492 7 7 0 4.350327 6.050535 2.434879 8 7 0 4.957172 7.086023 3.062959 9 7 0 2.066882 7.504850 8.474187 10 7 0 -0.539707 9.416113 15.389286 11 6 0 4.522413 6.342073 1.158088 12 6 0 5.455146 7.931777 2.150448 13 6 0 4.961192 7.155007 4.514245 14 6 0 3.563148 6.916460 5.055003 15 6 0 2.449142 8.029837 4.954830 16 6 0 1.092796 7.556789 4.615209 17 6 0 0.153514 8.430943 4.205021 18 6 0 0.394047 9.849825 4.344181 19 6 0 1.683284 10.263359 4.327430 20 6 0 2.691524 9.393726 4.471981 21 6 0 3.118487 7.538250 6.306980 22 6 0 2.337335 6.872049 7.369271 23 6 0 1.065616 5.466037 8.879449 24 6 0 1.345458 6.720536 9.346374 25 6 0 0.942830 7.281924 10.650695 26 6 0 0.403029 6.471776 11.657660 27 6 0 0.019063 7.014063 12.873465 28 6 0 0.177248 8.386109 13.100958 29 6 0 0.721905 9.205339 12.106147 30 6 0 1.100246 8.651825 10.893018 31 6 0 -0.217003 8.952599 14.359599 32 1 0 4.143310 5.703036 0.373967 33 1 0 5.980013 8.837020 2.415918 34 1 0 0.857213 6.505268 4.713339 35 1 0 -0.447089 10.487250 4.611992 36 1 0 3.763249 8.311607 6.711586 37 1 0 0.507716 4.673895 9.356800 38 1 0 0.288356 5.404809 11.502670 39 1 0 -0.396689 6.379462 13.647620 40 1 0 0.845075 10.267502 12.284458 41 1 0 1.522308 9.280229 10.118088 42 1 0 5.360995 8.120818 4.808922 43 1 0 5.604337 6.364751 4.909284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227750 0.000000 3 F 5.948165 5.305100 0.000000 4 O 2.854570 4.919123 4.232269 0.000000 5 H 3.745932 5.075940 4.344674 0.978027 0.000000 6 N 7.610768 6.961479 4.049369 4.816585 4.108659 7 N 5.598534 5.950827 4.029183 2.745301 1.928192 8 N 5.648990 6.161602 2.988453 2.949841 2.510397 9 N 2.566206 5.592344 5.268507 4.211160 5.162719 10 N 9.368898 11.608531 12.176057 11.778569 12.741397 11 C 6.849883 6.447533 4.490700 4.014913 3.157467 12 C 6.913914 6.760136 3.023485 4.248930 3.759633 13 C 4.686735 6.134261 2.785609 2.416318 2.488641 14 C 3.358832 4.912945 2.985150 1.375072 1.905463 15 C 3.722809 3.689406 2.414480 2.490349 2.933850 16 C 3.610968 2.338414 3.612171 2.801596 3.141889 17 C 4.722590 1.343297 4.000711 4.125594 4.354858 18 C 5.641095 2.402635 3.561243 5.044577 5.308591 19 C 5.842354 3.593360 2.339719 4.875395 5.119931 20 C 5.122977 4.060631 1.350445 3.803936 4.058588 21 C 2.868268 4.872827 3.223085 2.398412 3.203260 22 C 1.742179 5.015537 4.636712 2.912809 3.868595 23 C 1.714144 6.006841 7.028066 4.523162 5.440863 24 C 2.542470 6.118762 6.595200 4.952417 5.915351 25 C 3.989027 7.104890 7.626892 6.409299 7.373656 26 C 4.704738 8.066952 8.975068 7.375246 8.331378 27 C 6.080082 9.116086 10.006169 8.709689 9.670691 28 C 6.766077 9.314967 9.871662 9.180402 10.144264 29 C 6.299792 8.506623 8.670253 8.434080 9.383986 30 C 4.983268 7.373107 7.464765 7.048779 7.997930 31 C 8.197103 10.558329 11.122419 10.608710 11.572007 32 H 7.363005 6.699919 5.455880 4.593881 3.651672 33 H 7.416993 7.257064 2.767041 4.940054 4.603860 34 H 3.018277 2.591066 4.493877 2.424789 2.777535 35 H 6.287395 2.659528 4.490159 6.026301 6.333260 36 H 3.733420 5.618764 2.992344 3.325659 4.054965 37 H 2.445620 6.607556 8.067374 5.293632 6.157232 38 H 4.431949 8.172090 9.332562 7.231248 8.160774 39 H 6.776474 9.927489 11.027645 9.501379 10.452841 40 H 7.123506 8.913713 8.794851 9.049673 9.978539 41 H 4.921026 6.878357 6.526584 6.602119 7.519391 42 H 5.270501 6.508565 2.253973 3.352106 3.524824 43 H 4.699634 6.960436 3.827736 2.595167 2.697297 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171881 6.618337 6.149031 0.000000 10 N 15.678442 14.249779 13.696107 7.633206 0.000000 11 C 1.355071 1.320910 2.090696 7.804293 15.414337 12 C 1.323236 2.200136 1.340132 7.186951 14.608503 13 C 3.609592 2.432443 1.452930 4.917373 12.395120 14 C 4.477747 2.869587 2.437273 3.778336 11.396450 15 C 4.908351 3.725895 3.280271 3.578772 10.942251 16 C 5.522574 4.199303 4.191002 3.980358 11.054541 17 C 6.093290 5.139356 5.117445 4.769109 11.248951 18 C 6.353716 5.807943 5.486551 5.035299 11.092986 19 C 5.624724 5.333175 4.734205 4.995209 11.314776 20 C 4.742521 4.251863 3.527605 4.469417 11.385469 21 C 5.768887 4.327111 3.756188 2.409102 9.969806 22 C 7.077023 5.392147 5.045162 1.301698 8.892146 23 C 9.189280 7.256958 7.183322 2.307277 7.781911 24 C 9.292062 7.566169 7.256678 1.377067 6.880171 25 C 10.617102 8.979253 8.586446 2.459752 5.404343 26 C 11.798422 10.040831 9.746097 3.737667 4.845916 27 C 13.030488 11.342500 10.983448 4.877303 3.522985 28 C 13.199999 11.689087 11.193719 5.074875 2.609861 29 C 12.164311 10.800540 10.208244 4.229865 3.523506 30 C 10.838903 9.427081 8.867776 2.846170 4.846649 31 C 14.557486 13.095091 12.564643 6.476896 1.174410 32 H 2.151204 2.100231 3.131405 8.554042 16.160983 33 H 2.151205 3.228116 2.128580 7.334159 14.531014 34 H 5.847294 4.195236 4.457655 4.075100 11.153486 35 H 7.381350 6.887631 6.570684 5.489199 10.830788 36 H 6.016176 4.873123 4.029887 2.575903 9.748735 37 H 10.051133 8.035782 8.076414 3.350270 7.744456 38 H 11.845991 9.956978 9.790457 4.092070 5.646417 39 H 13.941988 12.180637 11.882681 5.839528 3.503584 40 H 12.476802 11.273145 10.586179 4.862430 3.504631 41 H 10.060178 8.801154 8.147863 2.480109 5.661793 42 H 3.934422 3.308111 2.069362 4.966363 12.183603 43 H 4.156224 2.791765 2.085180 5.149945 12.525595 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480974 2.536710 0.000000 14 C 4.054142 3.612059 1.517844 0.000000 15 C 4.643518 4.112206 2.696264 1.578180 0.000000 16 C 5.018914 5.024516 3.890515 2.589609 1.476073 17 C 5.721404 5.707691 4.983713 3.826451 2.448062 18 C 6.284818 5.840043 5.305637 4.376426 2.812235 19 C 5.786352 4.939886 4.521220 3.907043 2.443110 20 C 4.862780 3.894152 3.188266 2.690073 1.466999 21 C 5.469272 4.784517 2.599295 1.466898 1.586818 22 C 6.605622 6.170891 3.887913 2.619241 2.680019 23 C 8.505075 8.404005 6.089592 4.792470 4.887724 24 C 8.791150 8.374843 6.050766 4.834501 4.713603 25 C 10.188539 9.645595 7.336168 6.189620 5.938958 26 C 11.279502 10.864740 8.501296 7.333428 7.179280 27 C 12.569081 12.057209 9.711903 8.584777 8.345170 28 C 12.872090 12.164551 9.906229 8.852207 8.464505 29 C 11.937427 11.096913 8.933778 7.939159 7.450267 30 C 10.574264 9.793679 7.605006 6.569611 6.121149 31 C 14.267334 13.501064 11.268364 10.247482 9.818834 32 H 1.080246 3.137528 4.463076 4.870430 5.410038 33 H 3.151428 1.079548 2.875785 4.061349 4.423197 34 H 5.108829 5.453836 4.159860 2.758241 2.217400 35 H 7.335387 6.886655 6.353180 5.387838 3.813734 36 H 5.941106 4.879628 2.757009 2.175027 2.211892 37 H 9.280059 9.328579 7.031337 5.733255 5.865904 38 H 11.216777 10.979315 8.587006 7.387947 7.377939 39 H 13.423389 12.993791 10.617292 9.476377 9.294465 40 H 12.358314 11.375699 9.327714 8.419169 7.829663 41 H 9.895201 8.987148 6.909815 5.948718 5.392748 42 H 4.146775 2.666849 1.086034 2.177910 2.916926 43 H 3.904171 3.176320 1.092793 2.119451 3.567890 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412410 1.445838 0.000000 19 C 2.785141 2.390173 1.354040 0.000000 20 C 2.439422 2.727583 2.345796 1.339292 0.000000 21 C 2.639290 3.742485 4.076584 3.661235 2.644298 22 C 3.098807 4.148699 4.668478 4.602343 3.857278 23 C 4.749286 5.610069 6.343284 6.642039 6.123405 24 C 4.811141 5.547949 5.976585 6.152684 5.719926 25 C 6.043602 6.594693 6.831354 7.030000 6.759745 26 C 7.158851 7.709892 8.055946 8.351492 8.087582 27 C 8.345432 8.784506 8.996157 9.293129 9.131800 28 C 8.575193 8.896082 8.880913 9.097637 9.044121 29 C 7.679155 7.959306 7.795574 7.908988 7.886405 30 C 6.372601 6.758284 6.694862 6.785567 6.656749 31 C 9.930609 10.174717 10.074075 10.294347 10.315964 32 H 5.543480 6.167408 6.856781 6.517526 5.702858 33 H 5.510060 6.108508 5.995581 4.914286 3.918096 34 H 1.082046 2.112298 3.396596 3.867113 3.430180 35 H 3.310416 2.180538 1.088826 2.160924 3.326603 36 H 3.477911 4.396282 4.395708 3.717498 2.708396 37 H 5.579972 6.386055 7.206214 7.610429 7.134934 38 H 7.260528 7.901352 8.426939 8.776981 8.433106 39 H 9.229794 9.678532 9.961057 10.309067 10.139783 40 H 8.137979 8.314356 7.964036 8.001056 8.075126 41 H 5.782421 6.128560 5.910618 5.875727 5.767016 42 H 4.309661 5.251546 5.279775 4.283442 2.976559 43 H 4.675621 5.871678 6.293823 5.559888 4.224974 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889208 2.423793 0.000000 24 C 3.612507 2.217141 1.367515 0.000000 25 C 4.864879 3.588925 2.539653 1.475980 0.000000 26 C 6.094330 4.721444 3.028034 2.508405 1.400609 27 C 7.280104 5.974169 4.409515 3.779662 2.421941 28 C 7.451704 6.309563 5.209334 4.270334 2.794482 29 C 6.492544 5.521942 4.950969 3.765555 2.422121 30 C 5.132747 4.137002 3.768940 2.486386 1.400046 31 C 8.830093 7.727743 6.620670 5.705770 4.229933 32 H 6.294355 7.318635 9.048292 9.453432 10.878745 33 H 5.001549 6.454915 8.791590 8.601734 9.777683 34 H 2.952981 3.062558 4.298826 4.663661 5.988549 35 H 4.927770 5.331536 6.761068 6.309971 6.976526 36 H 1.085130 2.130284 4.480415 3.913992 4.952937 37 H 4.931740 3.482766 1.080095 2.211483 2.943689 38 H 6.289389 4.841084 2.736635 2.738287 2.162813 39 H 8.220964 6.865507 5.070319 4.653184 3.404454 40 H 6.953234 6.157515 5.890398 4.632891 3.404763 41 H 4.484063 3.744274 4.036193 2.679337 2.147716 42 H 2.759059 4.154195 6.485934 6.218827 7.372262 43 H 3.083846 4.120945 6.096711 6.160552 7.452157 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788402 2.425789 1.399085 0.000000 30 C 2.413173 2.788080 2.407806 1.386074 0.000000 31 C 3.720134 2.454025 1.435451 2.454276 3.720590 32 H 11.912279 13.227458 13.597972 12.712835 11.340460 33 H 11.050200 12.174415 12.167394 11.031042 9.783028 34 H 6.959238 8.218821 8.622765 7.871613 6.546388 35 H 8.154028 8.973976 8.767390 7.692347 6.724159 36 H 6.256173 7.326070 7.327280 6.256981 4.969075 37 H 2.921864 4.252305 5.282846 5.304598 4.305228 38 H 1.084246 2.131031 3.384527 3.872489 3.402052 39 H 2.146628 1.083921 2.157516 3.407781 3.871987 40 H 3.872443 3.407944 2.156920 1.084046 2.147470 41 H 3.392709 3.871350 3.392072 2.144442 1.083302 42 H 8.614289 9.736426 9.782612 8.714748 7.446622 43 H 8.520894 9.749106 10.032084 9.148875 7.830876 31 32 33 34 35 31 C 0.000000 32 H 15.005661 0.000000 33 H 13.456146 4.167121 0.000000 34 H 10.009680 5.502014 6.079333 0.000000 35 H 9.870356 7.869010 6.989538 4.191378 0.000000 36 H 8.645541 6.864000 4.862393 3.962435 5.183499 37 H 6.622727 9.745151 9.770030 5.003779 7.564387 38 H 4.583038 11.781241 11.258068 6.901422 8.593807 39 H 2.675862 14.044892 13.147358 9.022719 9.925675 40 H 2.676413 13.174691 11.216146 8.454371 7.783618 41 H 4.595972 10.705785 8.910162 6.111797 5.970973 42 H 11.091499 5.195888 2.573440 4.785727 6.274761 43 H 11.397078 4.810568 3.531306 4.753243 7.328242 36 37 38 39 40 36 H 0.000000 37 H 5.552351 0.000000 38 H 6.593849 2.277523 0.000000 39 H 8.315457 4.705107 2.453577 0.000000 40 H 6.587728 6.322454 4.956501 4.303143 0.000000 41 H 4.190978 4.777789 4.296345 4.955259 2.475179 42 H 2.491852 7.491248 8.826927 10.691390 8.993633 43 H 3.229264 6.972442 8.523725 10.600520 9.605999 41 42 43 41 H 0.000000 42 H 6.653345 0.000000 43 H 7.231501 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257661 0.0643199 0.0619429 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4111280723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3769850219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3143 2955. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3318 2717. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452173 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005155 -0.000006239 0.000026970 2 9 0.000003503 -0.000000497 0.000000918 3 9 -0.000003898 -0.000000003 0.000000171 4 8 0.000000628 0.000000831 0.000003267 5 1 0.000000119 -0.000000047 -0.000002408 6 7 0.000000146 0.000002280 0.000001024 7 7 -0.000004238 0.000003289 0.000000739 8 7 -0.000001467 0.000000608 0.000001048 9 7 -0.000004050 0.000011499 -0.000002451 10 7 0.009150732 -0.013151486 -0.029208305 11 6 0.000000292 0.000001213 0.000000170 12 6 0.000004448 0.000000494 -0.000000461 13 6 0.000003884 -0.000000620 0.000002663 14 6 -0.000010514 -0.000000576 -0.000014158 15 6 0.000001205 0.000004767 0.000015376 16 6 -0.000002572 -0.000002476 -0.000001464 17 6 -0.000002346 -0.000004283 -0.000002575 18 6 -0.000000672 0.000002590 0.000000127 19 6 -0.000001625 -0.000006812 -0.000001257 20 6 0.000000923 0.000009267 -0.000001286 21 6 0.000008097 -0.000003270 0.000001844 22 6 -0.000006881 0.000023828 0.000022167 23 6 -0.000005720 -0.000018248 -0.000009514 24 6 0.000010094 0.000022336 0.000009800 25 6 0.000018151 -0.000033916 -0.000074643 26 6 -0.000045539 -0.000005135 0.000129790 27 6 -0.000043199 -0.000357588 -0.000053864 28 6 -0.000227433 0.000319380 0.000721529 29 6 0.000141403 0.000218737 -0.000256366 30 6 -0.000022825 0.000096995 0.000088475 31 6 -0.008956602 0.012866705 0.028583819 32 1 0.000000961 0.000001407 -0.000000030 33 1 -0.000000654 0.000002326 -0.000000116 34 1 -0.000000881 -0.000000304 0.000001598 35 1 -0.000001140 -0.000001907 0.000001352 36 1 0.000005316 -0.000005860 0.000002688 37 1 -0.000000162 -0.000004010 -0.000000834 38 1 -0.000002224 0.000008775 0.000016402 39 1 0.000005776 0.000001813 -0.000010086 40 1 -0.000001807 -0.000011602 -0.000005230 41 1 -0.000003747 0.000006100 0.000013075 42 1 -0.000004269 0.000003853 -0.000001888 43 1 0.000003944 0.000005787 0.000001922 ------------------------------------------------------------------- Cartesian Forces: Max 0.029208305 RMS 0.004104847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313592 RMS 0.002169245 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 -- RFO/linear search Update second derivatives using D2CorX and points 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329771 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99865 -0.00001 0.00000 -0.00001 -0.00001 2.99864 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53090 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79373 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94932 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92395 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00360 A23 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11374 0.00000 0.00000 0.00000 0.00000 2.11374 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A30 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16494 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12867 -0.00001 0.00000 -0.00001 -0.00001 2.12867 A47 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94706 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07828 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10750 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10275 A63 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07289 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12359 -0.00000 0.00000 -0.00000 -0.00000 3.12359 D5 -0.84860 -0.00000 0.00000 -0.00000 -0.00000 -0.84860 D6 1.67864 0.00000 0.00000 0.00000 0.00000 1.67864 D7 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90055 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84230 0.00000 0.00000 0.00001 0.00001 -0.84230 D21 -2.99674 0.00000 0.00000 0.00001 0.00001 -2.99674 D22 1.21354 0.00000 0.00000 0.00000 0.00000 1.21354 D23 2.27030 0.00000 0.00000 0.00001 0.00001 2.27030 D24 0.11586 0.00000 0.00000 0.00001 0.00001 0.11586 D25 -1.95705 0.00000 0.00000 0.00000 0.00000 -1.95705 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13503 D30 1.17844 -0.00000 0.00000 -0.00000 -0.00000 1.17844 D31 -1.30560 -0.00000 0.00000 -0.00000 -0.00000 -1.30560 D32 -2.61154 -0.00000 0.00000 -0.00000 -0.00000 -2.61154 D33 -2.99307 -0.00000 0.00000 -0.00000 -0.00000 -2.99307 D34 0.80608 -0.00000 0.00000 -0.00000 -0.00000 0.80607 D35 -0.49986 -0.00000 0.00000 -0.00000 -0.00000 -0.49986 D36 -0.89598 -0.00000 0.00000 -0.00000 -0.00000 -0.89598 D37 2.90317 -0.00000 0.00000 -0.00000 -0.00000 2.90316 D38 1.59723 -0.00000 0.00000 -0.00000 -0.00000 1.59723 D39 -0.03285 -0.00000 0.00000 -0.00000 -0.00000 -0.03285 D40 -2.58401 -0.00000 0.00000 -0.00000 -0.00000 -2.58402 D41 2.44146 0.00000 0.00000 0.00000 0.00000 2.44147 D42 -0.10970 0.00000 0.00000 0.00000 0.00000 -0.10970 D43 0.08208 -0.00000 0.00000 -0.00000 -0.00000 0.08208 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39984 -0.00000 0.00000 -0.00000 -0.00000 -2.39984 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87281 -0.00000 0.00000 -0.00000 -0.00000 -2.87281 D48 0.28484 -0.00000 0.00000 -0.00000 -0.00000 0.28484 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90599 0.00000 0.00000 0.00000 0.00000 2.90599 D51 2.31287 0.00000 0.00000 0.00000 0.00000 2.31287 D52 -0.81267 0.00000 0.00000 0.00000 0.00000 -0.81267 D53 0.01614 -0.00000 0.00000 -0.00000 -0.00000 0.01614 D54 3.06248 -0.00000 0.00000 -0.00000 -0.00000 3.06248 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28069 0.00000 0.00000 0.00001 0.00001 2.28069 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05607 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48160 0.00000 0.00000 0.00000 0.00000 0.48161 D70 -2.49318 0.00000 0.00000 0.00000 0.00000 -2.49318 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05388 0.00001 0.00000 0.00002 0.00002 -0.05387 D76 3.07106 0.00001 0.00000 0.00001 0.00001 3.07107 D77 1.28338 0.00001 0.00000 0.00001 0.00001 1.28339 D78 -1.87487 0.00001 0.00000 0.00001 0.00001 -1.87486 D79 -2.67160 0.00001 0.00000 0.00001 0.00001 -2.67159 D80 0.45334 0.00001 0.00000 0.00001 0.00001 0.45335 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D83 -3.12264 0.00000 0.00000 0.00000 0.00000 -3.12264 D84 0.00915 -0.00000 0.00000 -0.00000 -0.00000 0.00915 D85 -2.95835 0.00001 0.00000 0.00001 0.00001 -2.95834 D86 0.18385 0.00001 0.00000 0.00001 0.00001 0.18386 D87 0.19346 0.00001 0.00000 0.00001 0.00001 0.19347 D88 -2.94753 0.00001 0.00000 0.00001 0.00001 -2.94752 D89 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D90 0.02129 0.00000 0.00000 0.00000 0.00000 0.02129 D91 0.00878 0.00000 0.00000 0.00000 0.00000 0.00878 D92 -3.12091 0.00000 0.00000 0.00000 0.00000 -3.12090 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12517 0.00000 0.00000 0.00000 0.00000 3.12517 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044207 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725248 5.242151 7.314081 2 9 0 -1.080014 8.010426 3.879505 3 9 0 3.941909 9.709586 4.072332 4 8 0 3.115096 5.632653 4.851554 5 1 0 3.283846 5.418001 3.912412 6 7 0 5.203814 7.490306 0.929093 7 7 0 4.350074 6.050492 2.435610 8 7 0 4.956954 7.086016 3.063595 9 7 0 2.066722 7.505245 8.474789 10 7 0 -0.532450 9.406190 15.365893 11 6 0 4.522140 6.341926 1.158792 12 6 0 5.454928 7.931689 2.151009 13 6 0 4.961002 7.155110 4.514874 14 6 0 3.562961 6.916624 5.055665 15 6 0 2.448966 8.030009 4.955428 16 6 0 1.092611 7.556944 4.615858 17 6 0 0.153331 8.431076 4.205621 18 6 0 0.393875 9.849967 4.344679 19 6 0 1.683114 10.263489 4.327881 20 6 0 2.691350 9.393865 4.472478 21 6 0 3.118322 7.538509 6.307599 22 6 0 2.337174 6.872384 7.369932 23 6 0 1.065462 5.466420 8.880154 24 6 0 1.345306 6.720957 9.346989 25 6 0 0.942680 7.282400 10.651229 26 6 0 0.402866 6.472206 11.658260 27 6 0 0.018892 7.014447 12.873964 28 6 0 0.177107 8.386712 13.101331 29 6 0 0.721828 9.206048 12.106359 30 6 0 1.100120 8.652405 10.893391 31 6 0 -0.217000 8.953059 14.359435 32 1 0 4.143008 5.702836 0.374730 33 1 0 5.979820 8.836941 2.416398 34 1 0 0.857020 6.505432 4.714065 35 1 0 -0.447252 10.487416 4.612458 36 1 0 3.763096 8.311886 6.712150 37 1 0 0.507563 4.674302 9.357552 38 1 0 0.288223 5.405240 11.503307 39 1 0 -0.396848 6.379887 13.648146 40 1 0 0.844990 10.268219 12.284575 41 1 0 1.522178 9.280717 10.118392 42 1 0 5.360825 8.120936 4.809473 43 1 0 5.604141 6.364874 4.909963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227730 0.000000 3 F 5.948151 5.305096 0.000000 4 O 2.854506 4.919109 4.232280 0.000000 5 H 3.745864 5.075927 4.344689 0.978029 0.000000 6 N 7.610696 6.961462 4.049389 4.816567 4.108639 7 N 5.598447 5.950801 4.029198 2.745277 1.928168 8 N 5.648928 6.161593 2.988475 2.949831 2.510389 9 N 2.566212 5.592298 5.268499 4.211118 5.162679 10 N 9.341739 11.583829 12.151397 11.751403 12.714243 11 C 6.849795 6.447504 4.490715 4.014889 3.157441 12 C 6.913859 6.760131 3.023512 4.248921 3.759623 13 C 4.686691 6.134259 2.785632 2.416319 2.488646 14 C 3.358793 4.912939 2.985161 1.375073 1.905466 15 C 3.722790 3.689404 2.414481 2.490348 2.933852 16 C 3.610942 2.338410 3.612173 2.801588 3.141882 17 C 4.722572 1.343294 4.000710 4.125585 4.354850 18 C 5.641087 2.402633 3.561239 5.044571 5.308588 19 C 5.842345 3.593356 2.339716 4.875391 5.119932 20 C 5.122966 4.060629 1.350443 3.803941 4.058598 21 C 2.868261 4.872821 3.223088 2.398408 3.203260 22 C 1.742192 5.015516 4.636708 2.912786 3.868573 23 C 1.714118 6.006790 7.028056 4.523080 5.440775 24 C 2.542428 6.118684 6.595170 4.952322 5.915256 25 C 3.988934 7.104757 7.626828 6.409156 7.373513 26 C 4.704638 8.066851 8.975064 7.375112 8.331239 27 C 6.079883 9.115912 10.006126 8.709471 9.670469 28 C 6.765891 9.314721 9.871503 9.180166 10.144028 29 C 6.299624 8.506308 8.669952 8.433805 9.383709 30 C 4.983180 7.372905 7.464600 7.048605 7.997756 31 C 8.196352 10.557570 11.121752 10.607910 11.571208 32 H 7.362906 6.699880 5.455891 4.593853 3.651642 33 H 7.416953 7.257070 2.767075 4.940050 4.603855 34 H 3.018241 2.591062 4.493881 2.424779 2.777524 35 H 6.287394 2.659527 4.490155 6.026293 6.333255 36 H 3.733419 5.618761 2.992354 3.325659 4.054969 37 H 2.445605 6.607505 8.067365 5.293550 6.157141 38 H 4.431846 8.171991 9.332536 7.231096 8.160613 39 H 6.776291 9.927322 11.027599 9.501165 10.452619 40 H 7.123344 8.913388 8.794540 9.049401 9.978264 41 H 4.920916 6.878136 6.526398 6.601919 7.519191 42 H 5.270474 6.508569 2.253998 3.352108 3.524829 43 H 4.699585 6.960432 3.827759 2.595169 2.697303 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171847 6.618284 6.149001 0.000000 10 N 15.652364 14.222938 13.669795 7.606352 0.000000 11 C 1.355072 1.320910 2.090695 7.804242 15.387667 12 C 1.323236 2.200137 1.340132 7.186932 14.582730 13 C 3.609589 2.432438 1.452928 4.917355 12.368912 14 C 4.477734 2.869568 2.437263 3.778308 11.369746 15 C 4.908344 3.725880 3.280268 3.578741 10.916065 16 C 5.522560 4.199279 4.190995 3.980315 11.028317 17 C 6.093280 5.139336 5.117441 4.769069 11.223761 18 C 6.353718 5.807931 5.486555 5.035270 11.068973 19 C 5.624734 5.333171 4.734213 4.995188 11.290765 20 C 4.742530 4.251863 3.527616 4.469399 11.360436 21 C 5.768876 4.327091 3.756179 2.409083 9.943291 22 C 7.076995 5.392106 5.045139 1.301678 8.865117 23 C 9.189203 7.256857 7.183256 2.307304 7.754992 24 C 9.291983 7.566064 7.256605 1.377056 6.853003 25 C 10.616987 8.979106 8.586335 2.459679 5.377224 26 C 11.798332 10.040696 9.746012 3.737656 4.819711 27 C 13.030341 11.342292 10.983301 4.877215 3.497731 28 C 13.199799 11.688849 11.193520 5.074695 2.582836 29 C 12.164014 10.800236 10.207958 4.229630 3.498261 30 C 10.838727 9.426889 8.867607 2.846038 4.820450 31 C 14.556749 13.094300 12.563903 6.476158 1.147951 32 H 2.151204 2.100230 3.131404 8.553982 16.134116 33 H 2.151205 3.228118 2.128581 7.334157 14.505968 34 H 5.847273 4.195206 4.457643 4.075051 11.126834 35 H 7.381354 6.887619 6.570687 5.489172 10.807991 36 H 6.016178 4.873114 4.029889 2.575898 9.722987 37 H 10.051048 8.035675 8.076344 3.350296 7.718326 38 H 11.845866 9.956813 9.790342 4.092066 5.621447 39 H 13.941834 12.180425 11.882531 5.839455 3.482463 40 H 12.476503 11.272842 10.585894 4.862214 3.483525 41 H 10.059981 8.800937 8.147671 2.479971 5.636799 42 H 3.934424 3.308109 2.069362 4.966360 12.158148 43 H 4.156222 2.791764 2.085179 5.149928 12.499352 11 12 13 14 15 11 C 0.000000 12 C 2.093307 0.000000 13 C 3.480970 2.536710 0.000000 14 C 4.054124 3.612053 1.517844 0.000000 15 C 4.643503 4.112206 2.696268 1.578181 0.000000 16 C 5.018889 5.024513 3.890516 2.589608 1.476075 17 C 5.721382 5.707692 4.983716 3.826449 2.448062 18 C 6.284807 5.840054 5.305645 4.376426 2.812234 19 C 5.786351 4.939904 4.521231 3.907044 2.443108 20 C 4.862781 3.894168 3.188281 2.690080 1.467001 21 C 5.469253 4.784513 2.599294 1.466896 1.586813 22 C 6.605583 6.170873 3.887900 2.619226 2.680004 23 C 8.504973 8.403949 6.089547 4.792423 4.887693 24 C 8.791047 8.374784 6.050709 4.834433 4.713543 25 C 10.188395 9.645502 7.336073 6.189508 5.938852 26 C 11.279371 10.864679 8.501231 7.333346 7.179222 27 C 12.568881 12.057097 9.711777 8.584625 8.345048 28 C 12.871857 12.164375 9.906046 8.852001 8.464297 29 C 11.937118 11.096631 8.933509 7.938878 7.449959 30 C 10.574070 9.793520 7.604853 6.569442 6.120962 31 C 14.266550 13.500357 11.267640 10.246722 9.818083 32 H 1.080246 3.137529 4.463071 4.870410 5.410019 33 H 3.151429 1.079548 2.875787 4.061349 4.423205 34 H 5.108797 5.453826 4.159858 2.758239 2.217404 35 H 7.335377 6.886668 6.353187 5.387837 3.813733 36 H 5.941100 4.879637 2.757015 2.175029 2.211891 37 H 9.279949 9.328518 7.031291 5.733210 5.865876 38 H 11.216614 10.979220 8.586915 7.387847 7.377868 39 H 13.423183 12.993673 10.617165 9.476229 9.294348 40 H 12.358004 11.375416 9.327447 8.418890 7.829350 41 H 9.894983 8.986968 6.909640 5.948523 5.392532 42 H 4.146775 2.666852 1.086033 2.177911 2.916932 43 H 3.904169 3.176319 1.092793 2.119451 3.567894 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785140 2.390172 1.354038 0.000000 20 C 2.439426 2.727585 2.345795 1.339289 0.000000 21 C 2.639287 3.742481 4.076580 3.661232 2.644300 22 C 3.098787 4.148681 4.668465 4.602332 3.857271 23 C 4.749237 5.610029 6.343268 6.642029 6.123393 24 C 4.811063 5.547880 5.976540 6.152649 5.719888 25 C 6.043472 6.594573 6.831263 7.029926 6.759666 26 C 7.158759 7.709816 8.055918 8.351485 8.087565 27 C 8.345267 8.784365 8.996081 9.293085 9.131736 28 C 8.574959 8.895853 8.880713 9.097459 9.043941 29 C 7.678843 7.958984 7.795246 7.908664 7.886091 30 C 6.372403 6.758082 6.694667 6.785381 6.656568 31 C 9.929830 10.173965 10.073378 10.293674 10.315267 32 H 5.543448 6.167378 6.856762 6.517518 5.702854 33 H 5.510066 6.108520 5.995604 4.914315 3.918120 34 H 1.082046 2.112297 3.396595 3.867112 3.430185 35 H 3.310415 2.180539 1.088826 2.160922 3.326600 36 H 3.477911 4.396282 4.395709 3.717501 2.708402 37 H 5.579925 6.386017 7.206200 7.610421 7.134924 38 H 7.260429 7.901272 8.426904 8.776961 8.433072 39 H 9.229636 9.678396 9.960984 10.309022 10.139719 40 H 8.137662 8.314024 7.963692 8.000716 8.074800 41 H 5.782196 6.128335 5.910404 5.875521 5.766810 42 H 4.309667 5.251554 5.279789 4.283459 2.976577 43 H 4.675621 5.871679 6.293829 5.559898 4.224988 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612460 2.217090 1.367519 0.000000 25 C 4.864785 3.588821 2.539600 1.475930 0.000000 26 C 6.094282 4.721382 3.027954 2.508395 1.400688 27 C 7.279989 5.974025 4.409332 3.779558 2.421927 28 C 7.451509 6.309360 5.209186 4.270189 2.794388 29 C 6.492263 5.521691 4.950888 3.765438 2.422106 30 C 5.132582 4.136852 3.768929 2.486357 1.400123 31 C 8.829348 7.726977 6.619961 5.705059 4.229273 32 H 6.294332 7.318588 9.048173 9.453314 10.878583 33 H 5.001554 6.454910 8.791557 8.601698 9.777619 34 H 2.952979 3.062537 4.298755 4.663566 5.988400 35 H 4.927766 5.331523 6.761060 6.309933 6.976446 36 H 1.085129 2.130281 4.480418 3.913968 4.952871 37 H 4.931729 3.482768 1.080098 2.211497 2.943655 38 H 6.289330 4.841023 2.736563 2.738292 2.162887 39 H 8.220855 6.865377 5.070159 4.653104 3.404464 40 H 6.952956 6.157274 5.890328 4.632796 3.404772 41 H 4.483871 3.744104 4.036171 2.679313 2.147790 42 H 2.759063 4.154191 6.485912 6.218794 7.372196 43 H 3.083845 4.120933 6.096658 6.160492 7.452060 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788624 2.426200 1.399286 0.000000 30 C 2.413391 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453668 1.434885 2.453926 3.720035 32 H 11.912122 13.227226 13.597719 12.712517 11.340255 33 H 11.050177 12.174351 12.167251 11.030778 9.782890 34 H 6.959109 8.218607 8.622513 7.871315 6.546194 35 H 8.154013 8.973922 8.767197 7.692022 6.723968 36 H 6.256163 7.326006 7.327111 6.256703 4.968921 37 H 2.921759 4.252086 5.282715 5.304580 4.305257 38 H 1.084236 2.130912 3.384554 3.872702 3.402243 39 H 2.146558 1.083912 2.157726 3.408186 3.872199 40 H 3.872655 3.408349 2.157133 1.084037 2.147402 41 H 3.392903 3.871566 3.392107 2.144330 1.083297 42 H 8.614265 9.736354 9.782458 8.714489 7.446485 43 H 8.520815 9.748961 10.031901 9.148626 7.830735 31 32 33 34 35 31 C 0.000000 32 H 15.004853 0.000000 33 H 13.455490 4.167121 0.000000 34 H 10.008874 5.501973 6.079333 0.000000 35 H 9.869693 7.868992 6.989563 4.191377 0.000000 36 H 8.644839 6.863991 4.862410 3.962435 5.183499 37 H 6.622054 9.745021 9.769994 5.003711 7.564382 38 H 4.582547 11.781051 11.258009 6.901287 8.593791 39 H 2.675723 14.044653 13.147288 9.022513 9.925623 40 H 2.676287 13.174372 11.215880 8.454072 7.783272 41 H 4.595493 10.705556 8.910007 6.111578 5.970769 42 H 11.090823 5.195886 2.573446 4.785730 6.274775 43 H 11.396355 4.810566 3.531306 4.753239 7.328247 36 37 38 39 40 36 H 0.000000 37 H 5.552356 0.000000 38 H 6.593824 2.277421 0.000000 39 H 8.315395 4.704910 2.453485 0.000000 40 H 6.587451 6.322439 4.956705 4.303558 0.000000 41 H 4.190803 4.777801 4.296505 4.955466 2.475095 42 H 2.491863 7.491226 8.826875 10.691314 8.993373 43 H 3.229269 6.972387 8.523618 10.600374 9.605755 41 42 43 41 H 0.000000 42 H 6.653189 0.000000 43 H 7.231340 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258485 0.0643770 0.0619954 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2829287818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2487754863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3246 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464444 A.U. after 11 cycles NFock= 11 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 0.000022025 -0.000000505 -0.000017711 2 9 -0.000003593 -0.000002766 -0.000001220 3 9 0.000000983 0.000001937 -0.000000659 4 8 0.000005047 -0.000000486 -0.000005538 5 1 -0.000000073 0.000002534 0.000001289 6 7 -0.000000425 0.000001892 -0.000001044 7 7 -0.000002409 0.000004671 -0.000001320 8 7 0.000000629 0.000000571 -0.000001051 9 7 -0.000003513 -0.000007431 -0.000001312 10 7 -0.008299742 0.011923345 0.026484823 11 6 0.000000860 0.000001977 -0.000000399 12 6 0.000003695 -0.000001095 0.000000723 13 6 0.000000122 -0.000000109 0.000003080 14 6 -0.000008941 -0.000000365 -0.000005622 15 6 -0.000002881 0.000014298 0.000004643 16 6 0.000003533 -0.000000742 -0.000002158 17 6 0.000002180 0.000001687 0.000000245 18 6 -0.000002624 -0.000003205 -0.000000260 19 6 -0.000001832 0.000004505 -0.000000739 20 6 -0.000002559 -0.000007442 0.000000358 21 6 0.000009630 -0.000010560 0.000000484 22 6 -0.000002433 -0.000015343 -0.000022666 23 6 -0.000001751 0.000018615 0.000003939 24 6 -0.000004278 -0.000023173 -0.000007064 25 6 -0.000019085 0.000030149 0.000066392 26 6 0.000054140 -0.000000023 -0.000113127 27 6 0.000038542 0.000321751 0.000048316 28 6 0.000205917 -0.000292481 -0.000654080 29 6 -0.000129332 -0.000200352 0.000232790 30 6 0.000007011 -0.000087108 -0.000085005 31 6 0.008120807 -0.011671994 -0.025918092 32 1 0.000000971 0.000001406 -0.000000193 33 1 -0.000000718 0.000002326 0.000000064 34 1 0.000000315 -0.000000100 0.000003909 35 1 -0.000001938 -0.000001158 0.000000481 36 1 0.000006374 -0.000004136 -0.000000089 37 1 0.000001203 0.000002679 -0.000000203 38 1 0.000006753 -0.000010764 -0.000014415 39 1 -0.000003273 -0.000005045 0.000009320 40 1 -0.000001380 0.000008665 0.000004960 41 1 0.000002714 -0.000006743 -0.000011335 42 1 -0.000004692 0.000004577 -0.000002094 43 1 0.000004023 0.000005542 0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484823 RMS 0.003722176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207974 RMS 0.001967021 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 -- RFO/linear search Update second derivatives using D2CorX and points 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329689 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99864 0.00000 0.00000 0.00001 0.00001 2.99865 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53089 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09516 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27726 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94932 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92395 A16 1.89048 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00360 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A26 2.02320 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16538 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A30 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16494 -0.00000 0.00000 -0.00000 -0.00000 2.16493 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12867 0.00000 0.00000 0.00001 0.00001 2.12867 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24926 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07829 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10750 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10275 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07289 0.00002 0.00000 0.00003 0.00003 2.07292 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12359 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D5 -0.84860 -0.00000 0.00000 -0.00000 -0.00000 -0.84860 D6 1.67864 -0.00000 0.00000 -0.00000 -0.00000 1.67864 D7 2.90055 0.00000 0.00000 0.00000 0.00000 2.90055 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84230 0.00000 0.00000 0.00000 0.00000 -0.84229 D21 -2.99674 0.00000 0.00000 0.00001 0.00001 -2.99673 D22 1.21354 0.00000 0.00000 0.00001 0.00001 1.21355 D23 2.27030 0.00000 0.00000 0.00000 0.00000 2.27031 D24 0.11586 0.00000 0.00000 0.00000 0.00000 0.11587 D25 -1.95705 0.00000 0.00000 0.00001 0.00001 -1.95704 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13504 D30 1.17844 -0.00000 0.00000 -0.00000 -0.00000 1.17844 D31 -1.30560 -0.00000 0.00000 -0.00000 -0.00000 -1.30561 D32 -2.61154 -0.00000 0.00000 -0.00000 -0.00000 -2.61154 D33 -2.99307 -0.00000 0.00000 -0.00000 -0.00000 -2.99307 D34 0.80607 -0.00000 0.00000 -0.00000 -0.00000 0.80607 D35 -0.49986 -0.00000 0.00000 -0.00000 -0.00000 -0.49986 D36 -0.89598 -0.00000 0.00000 -0.00000 -0.00000 -0.89598 D37 2.90316 -0.00000 0.00000 -0.00000 -0.00000 2.90316 D38 1.59723 -0.00000 0.00000 -0.00000 -0.00000 1.59723 D39 -0.03285 0.00000 0.00000 0.00001 0.00001 -0.03284 D40 -2.58402 0.00000 0.00000 0.00001 0.00001 -2.58401 D41 2.44147 0.00000 0.00000 0.00000 0.00000 2.44147 D42 -0.10970 0.00000 0.00000 0.00001 0.00001 -0.10970 D43 0.08208 -0.00000 0.00000 -0.00000 -0.00000 0.08208 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39984 -0.00000 0.00000 -0.00000 -0.00000 -2.39984 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87281 0.00000 0.00000 0.00000 0.00000 -2.87280 D48 0.28484 0.00000 0.00000 0.00000 0.00000 0.28485 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90599 0.00000 0.00000 0.00000 0.00000 2.90599 D51 2.31287 0.00000 0.00000 0.00000 0.00000 2.31287 D52 -0.81267 0.00000 0.00000 0.00000 0.00000 -0.81266 D53 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D54 3.06248 0.00000 0.00000 0.00000 0.00000 3.06248 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 D62 -0.05607 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 -0.00000 0.00000 -0.00000 -0.00000 0.48161 D70 -2.49318 -0.00000 0.00000 -0.00000 -0.00000 -2.49318 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05387 0.00001 0.00000 0.00001 0.00001 -0.05386 D76 3.07107 0.00001 0.00000 0.00001 0.00001 3.07108 D77 1.28339 0.00001 0.00000 0.00002 0.00002 1.28340 D78 -1.87486 0.00001 0.00000 0.00002 0.00002 -1.87484 D79 -2.67159 0.00001 0.00000 0.00001 0.00001 -2.67158 D80 0.45335 0.00001 0.00000 0.00001 0.00001 0.45336 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D83 -3.12264 0.00000 0.00000 0.00000 0.00000 -3.12264 D84 0.00915 0.00000 0.00000 0.00000 0.00000 0.00915 D85 -2.95834 0.00001 0.00000 0.00002 0.00002 -2.95833 D86 0.18386 0.00001 0.00000 0.00002 0.00002 0.18388 D87 0.19347 0.00001 0.00000 0.00002 0.00002 0.19348 D88 -2.94752 0.00001 0.00000 0.00002 0.00002 -2.94750 D89 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D90 0.02129 0.00000 0.00000 0.00000 0.00000 0.02129 D91 0.00878 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D92 -3.12090 0.00000 0.00000 0.00000 0.00000 -3.12090 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12517 -0.00000 0.00000 -0.00000 -0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725434 5.241820 7.313349 2 9 0 -1.079826 8.010341 3.878903 3 9 0 3.942105 9.709476 4.071874 4 8 0 3.115297 5.632495 4.850785 5 1 0 3.284054 5.417922 3.911628 6 7 0 5.204058 7.490482 0.928481 7 7 0 4.350300 6.050539 2.434865 8 7 0 4.957166 7.086014 3.062947 9 7 0 2.066890 7.504845 8.474185 10 7 0 -0.539756 9.416124 15.389259 11 6 0 4.522386 6.342079 1.158074 12 6 0 5.455150 7.931763 2.150438 13 6 0 4.961193 7.154992 4.514233 14 6 0 3.563150 6.916453 5.054999 15 6 0 2.449153 8.029840 4.954842 16 6 0 1.092800 7.556804 4.615233 17 6 0 0.153522 8.430966 4.205055 18 6 0 0.394067 9.849846 4.344216 19 6 0 1.683307 10.263369 4.327454 20 6 0 2.691542 9.393728 4.471993 21 6 0 3.118505 7.538239 6.306983 22 6 0 2.337353 6.872040 7.369275 23 6 0 1.065643 5.466025 8.879457 24 6 0 1.345471 6.720529 9.346375 25 6 0 0.942831 7.281922 10.650690 26 6 0 0.403063 6.471768 11.657669 27 6 0 0.019084 7.014060 12.873468 28 6 0 0.177223 8.386114 13.100942 29 6 0 0.721848 9.205348 12.106117 30 6 0 1.100202 8.651831 10.892994 31 6 0 -0.217040 8.952607 14.359577 32 1 0 4.143269 5.703053 0.373952 33 1 0 5.980034 8.836996 2.415910 34 1 0 0.857209 6.505285 4.713365 35 1 0 -0.447061 10.487277 4.612038 36 1 0 3.763278 8.311588 6.711588 37 1 0 0.507747 4.673881 9.356812 38 1 0 0.288427 5.404796 11.502695 39 1 0 -0.396642 6.379455 13.647634 40 1 0 0.844983 10.267518 12.284413 41 1 0 1.522240 9.280238 10.118053 42 1 0 5.361004 8.120800 4.808911 43 1 0 5.604335 6.364731 4.909267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227773 0.000000 3 F 5.948171 5.305100 0.000000 4 O 2.854569 4.919122 4.232267 0.000000 5 H 3.745932 5.075939 4.344669 0.978027 0.000000 6 N 7.610771 6.961497 4.049368 4.816586 4.108660 7 N 5.598531 5.950827 4.029174 2.745299 1.928190 8 N 5.648987 6.161609 2.988450 2.949841 2.510397 9 N 2.566206 5.592314 5.268508 4.211161 5.162719 10 N 9.368897 11.608454 12.176056 11.778569 12.741396 11 C 6.849884 6.447541 4.490692 4.014913 3.157466 12 C 6.913915 6.760153 3.023489 4.248932 3.759634 13 C 4.686727 6.134262 2.785608 2.416318 2.488642 14 C 3.358830 4.912944 2.985150 1.375072 1.905463 15 C 3.722818 3.689406 2.414480 2.490349 2.933850 16 C 3.610984 2.338414 3.612171 2.801597 3.141889 17 C 4.722611 1.343297 4.000711 4.125594 4.354856 18 C 5.641116 2.402635 3.561243 5.044577 5.308589 19 C 5.842370 3.593360 2.339719 4.875394 5.119927 20 C 5.122988 4.060631 1.350445 3.803936 4.058585 21 C 2.868267 4.872826 3.223088 2.398412 3.203260 22 C 1.742179 5.015530 4.636715 2.912810 3.868595 23 C 1.714144 6.006840 7.028070 4.523162 5.440863 24 C 2.542470 6.118737 6.595201 4.952417 5.915351 25 C 3.989027 7.104847 7.626893 6.409300 7.373655 26 C 4.704738 8.066931 8.975069 7.375247 8.331378 27 C 6.080082 9.116051 10.006169 8.709690 9.670691 28 C 6.766076 9.314902 9.871661 9.180403 10.144262 29 C 6.299791 8.506535 8.670252 8.434081 9.383984 30 C 4.983267 7.373026 7.464764 7.048779 7.997928 31 C 8.197102 10.558257 11.122418 10.608711 11.572005 32 H 7.363007 6.699924 5.455870 4.593880 3.651671 33 H 7.416995 7.257088 2.767054 4.940056 4.603862 34 H 3.018290 2.591066 4.493877 2.424791 2.777538 35 H 6.287419 2.659528 4.490159 6.026301 6.333258 36 H 3.733416 5.618764 2.992351 3.325659 4.054965 37 H 2.445620 6.607559 8.067378 5.293631 6.157232 38 H 4.431949 8.172098 9.332563 7.231248 8.160775 39 H 6.776474 9.927469 11.027645 9.501380 10.452841 40 H 7.123505 8.913604 8.794850 9.049674 9.978536 41 H 4.921024 6.878254 6.526582 6.602119 7.519388 42 H 5.270493 6.508564 2.253971 3.352106 3.524825 43 H 4.699618 6.960438 3.827735 2.595169 2.697302 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171883 6.618335 6.149034 0.000000 10 N 15.678444 14.249777 13.696114 7.633206 0.000000 11 C 1.355071 1.320910 2.090696 7.804292 15.414333 12 C 1.323236 2.200136 1.340132 7.186957 14.608512 13 C 3.609592 2.432443 1.452931 4.917378 12.395134 14 C 4.477749 2.869585 2.437274 3.778337 11.396452 15 C 4.908359 3.725893 3.280275 3.578760 10.942231 16 C 5.522588 4.199303 4.191009 3.980335 11.054499 17 C 6.093305 5.139354 5.117451 4.769084 11.248893 18 C 6.353728 5.807938 5.486556 5.035277 11.092931 19 C 5.624732 5.333168 4.734207 4.995195 11.314741 20 C 4.742527 4.251857 3.527607 4.469408 11.385450 21 C 5.768890 4.327109 3.756188 2.409103 9.969808 22 C 7.077026 5.392145 5.045163 1.301698 8.892146 23 C 9.189283 7.256956 7.183322 2.307277 7.781909 24 C 9.292065 7.566166 7.256679 1.377067 6.880171 25 C 10.617104 8.979251 8.586450 2.459752 5.404342 26 C 11.798424 10.040829 9.746097 3.737665 4.845916 27 C 13.030489 11.342497 10.983449 4.877301 3.522985 28 C 13.200001 11.689084 11.193724 5.074875 2.609861 29 C 12.164313 10.800538 10.208253 4.229868 3.523506 30 C 10.838906 9.427079 8.867784 2.846173 4.846649 31 C 14.557488 13.095089 12.564650 6.476897 1.174410 32 H 2.151204 2.100230 3.131405 8.554039 16.160973 33 H 2.151205 3.228116 2.128580 7.334168 14.531030 34 H 5.847312 4.195241 4.457664 4.075073 11.153440 35 H 7.381363 6.887627 6.570688 5.489175 10.830719 36 H 6.016178 4.873121 4.029887 2.575910 9.748747 37 H 10.051136 8.035779 8.076413 3.350270 7.744453 38 H 11.845991 9.956974 9.790453 4.092066 5.646417 39 H 13.941990 12.180634 11.882680 5.839526 3.503584 40 H 12.476805 11.273144 10.586192 4.862433 3.504631 41 H 10.060181 8.801152 8.147875 2.480115 5.661793 42 H 3.934421 3.308111 2.069362 4.966369 12.183620 43 H 4.156223 2.791771 2.085180 5.149953 12.525617 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480975 2.536710 0.000000 14 C 4.054141 3.612063 1.517844 0.000000 15 C 4.643520 4.112216 2.696264 1.578180 0.000000 16 C 5.018920 5.024531 3.890516 2.589609 1.476073 17 C 5.721409 5.707707 4.983714 3.826451 2.448062 18 C 6.284819 5.840057 5.305637 4.376425 2.812235 19 C 5.786350 4.939897 4.521220 3.907042 2.443110 20 C 4.862778 3.894162 3.188266 2.690072 1.466999 21 C 5.469272 4.784521 2.599294 1.466898 1.586817 22 C 6.605622 6.170894 3.887912 2.619241 2.680016 23 C 8.505075 8.404008 6.089589 4.792470 4.887725 24 C 8.791149 8.374848 6.050769 4.834501 4.713595 25 C 10.188537 9.645601 7.336174 6.189621 5.938946 26 C 11.279501 10.864742 8.501295 7.333427 7.179273 27 C 12.569079 12.057213 9.711905 8.584777 8.345159 28 C 12.872087 12.164559 9.906240 8.852209 8.464487 29 C 11.937422 11.096924 8.933796 7.939163 7.450244 30 C 10.574260 9.793690 7.605022 6.569615 6.121126 31 C 14.267330 13.501072 11.268377 10.247484 9.818815 32 H 1.080246 3.137528 4.463077 4.870429 5.410039 33 H 3.151428 1.079548 2.875784 4.061355 4.423211 34 H 5.108841 5.453852 4.159862 2.758241 2.217400 35 H 7.335389 6.886670 6.353180 5.387837 3.813734 36 H 5.941105 4.879631 2.757006 2.175027 2.211892 37 H 9.280060 9.328581 7.031334 5.733254 5.865906 38 H 11.216777 10.979313 8.586997 7.387943 7.377938 39 H 13.423388 12.993793 10.617291 9.476376 9.294458 40 H 12.358308 11.375713 9.327738 8.419175 7.829634 41 H 9.895195 8.987161 6.909838 5.948724 5.392718 42 H 4.146774 2.666848 1.086034 2.177909 2.916924 43 H 3.904174 3.176316 1.092793 2.119451 3.567890 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412410 1.445838 0.000000 19 C 2.785141 2.390172 1.354039 0.000000 20 C 2.439423 2.727583 2.345796 1.339292 0.000000 21 C 2.639288 3.742484 4.076585 3.661237 2.644300 22 C 3.098800 4.148694 4.668477 4.602343 3.857279 23 C 4.749284 5.610070 6.343289 6.642044 6.123409 24 C 4.811123 5.547929 5.976570 6.152676 5.719921 25 C 6.043575 6.594659 6.831324 7.029982 6.759735 26 C 7.158837 7.709876 8.055935 8.351486 8.087578 27 C 8.345411 8.784480 8.996134 9.293116 9.131792 28 C 8.575156 8.896032 8.880866 9.097608 9.044105 29 C 7.679105 7.959237 7.795507 7.908945 7.886382 30 C 6.372552 6.758218 6.694801 6.785527 6.656727 31 C 9.930569 10.174662 10.074023 10.294314 10.315946 32 H 5.543484 6.167410 6.856778 6.517520 5.702853 33 H 5.510078 6.108530 5.995603 4.914305 3.918113 34 H 1.082046 2.112298 3.396595 3.867112 3.430180 35 H 3.310416 2.180538 1.088826 2.160924 3.326603 36 H 3.477910 4.396283 4.395711 3.717502 2.708400 37 H 5.579973 6.386060 7.206223 7.610437 7.134939 38 H 7.260529 7.901358 8.426948 8.776987 8.433107 39 H 9.229781 9.678517 9.961045 10.309061 10.139778 40 H 8.137918 8.314269 7.963950 8.001000 8.075097 41 H 5.782359 6.128475 5.910535 5.875672 5.766987 42 H 4.309660 5.251544 5.279773 4.283439 2.976556 43 H 4.675622 5.871679 6.293823 5.559887 4.224973 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889208 2.423793 0.000000 24 C 3.612507 2.217140 1.367515 0.000000 25 C 4.864879 3.588925 2.539652 1.475980 0.000000 26 C 6.094328 4.721442 3.028035 2.508404 1.400608 27 C 7.280103 5.974168 4.409515 3.779662 2.421941 28 C 7.451706 6.309563 5.209333 4.270333 2.794482 29 C 6.492548 5.521943 4.950967 3.765555 2.422121 30 C 5.132751 4.137003 3.768938 2.486386 1.400046 31 C 8.830095 7.727743 6.620668 5.705769 4.229933 32 H 6.294354 7.318634 9.048291 9.453428 10.878740 33 H 5.001556 6.454921 8.791594 8.601741 9.777693 34 H 2.952977 3.062547 4.298817 4.663638 5.988517 35 H 4.927770 5.331534 6.761073 6.309953 6.976491 36 H 1.085130 2.130285 4.480415 3.913996 4.952944 37 H 4.931740 3.482766 1.080095 2.211483 2.943687 38 H 6.289383 4.841080 2.736638 2.738286 2.162813 39 H 8.220961 6.865505 5.070320 4.653183 3.404454 40 H 6.953240 6.157518 5.890395 4.632891 3.404763 41 H 4.484070 3.744277 4.036190 2.679337 2.147716 42 H 2.759058 4.154195 6.485932 6.218830 7.372270 43 H 3.083842 4.120943 6.096705 6.160556 7.452168 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788403 2.425789 1.399085 0.000000 30 C 2.413173 2.788080 2.407806 1.386074 0.000000 31 C 3.720134 2.454025 1.435451 2.454276 3.720590 32 H 11.912276 13.227454 13.597963 12.712824 11.340449 33 H 11.050204 12.174421 12.167408 11.031061 9.783046 34 H 6.959219 8.218795 8.622723 7.871560 6.546336 35 H 8.154014 8.973949 8.767332 7.692263 6.724083 36 H 6.256173 7.326072 7.327290 6.257000 4.969094 37 H 2.921866 4.252305 5.282843 5.304594 4.305223 38 H 1.084246 2.131032 3.384527 3.872489 3.402052 39 H 2.146628 1.083921 2.157516 3.407781 3.871987 40 H 3.872443 3.407944 2.156920 1.084046 2.147470 41 H 3.392709 3.871350 3.392072 2.144442 1.083302 42 H 8.614289 9.736430 9.782625 8.714771 7.446643 43 H 8.520893 9.749110 10.032102 9.148904 7.830902 31 32 33 34 35 31 C 0.000000 32 H 15.005652 0.000000 33 H 13.456161 4.167121 0.000000 34 H 10.009636 5.502024 6.079351 0.000000 35 H 9.870291 7.869009 6.989560 4.191377 0.000000 36 H 8.645552 6.863999 4.862398 3.962432 5.183502 37 H 6.622724 9.745151 9.770034 5.003775 7.564397 38 H 4.583038 11.781242 11.258065 6.901419 8.593818 39 H 2.675861 14.044890 13.147362 9.022702 9.925661 40 H 2.676413 13.174677 11.216171 8.454308 7.783509 41 H 4.595972 10.705772 8.910185 6.111733 5.970870 42 H 11.091515 5.195886 2.573439 4.785727 6.274758 43 H 11.397099 4.810573 3.531299 4.753245 7.328242 36 37 38 39 40 36 H 0.000000 37 H 5.552351 0.000000 38 H 6.593840 2.277532 0.000000 39 H 8.315456 4.705110 2.453578 0.000000 40 H 6.587753 6.322448 4.956501 4.303143 0.000000 41 H 4.191007 4.777783 4.296345 4.955259 2.475180 42 H 2.491849 7.491245 8.826917 10.691389 8.993663 43 H 3.229258 6.972434 8.523711 10.600519 9.606038 41 42 43 41 H 0.000000 42 H 6.653375 0.000000 43 H 7.231538 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257669 0.0643201 0.0619429 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4116034314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3774603713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2245 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3334 325. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452173 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005206 -0.000006220 0.000026947 2 9 0.000003499 -0.000000496 0.000000932 3 9 -0.000003895 0.000000002 0.000000184 4 8 0.000000596 0.000000842 0.000003275 5 1 0.000000141 -0.000000057 -0.000002401 6 7 0.000000152 0.000002276 0.000001024 7 7 -0.000004179 0.000003252 0.000000743 8 7 -0.000001564 0.000000688 0.000001045 9 7 -0.000004015 0.000011483 -0.000002433 10 7 0.009151045 -0.013151573 -0.029208174 11 6 0.000000299 0.000001209 0.000000170 12 6 0.000004443 0.000000496 -0.000000462 13 6 0.000003898 -0.000000609 0.000002609 14 6 -0.000010419 -0.000000568 -0.000014003 15 6 0.000001212 0.000004670 0.000015207 16 6 -0.000002582 -0.000002456 -0.000001427 17 6 -0.000002361 -0.000004277 -0.000002550 18 6 -0.000000659 0.000002574 0.000000146 19 6 -0.000001621 -0.000006793 -0.000001238 20 6 0.000000913 0.000009259 -0.000001282 21 6 0.000008043 -0.000003208 0.000001842 22 6 -0.000006855 0.000023812 0.000022173 23 6 -0.000005704 -0.000018254 -0.000009507 24 6 0.000010085 0.000022340 0.000009795 25 6 0.000018162 -0.000033919 -0.000074638 26 6 -0.000045575 -0.000005128 0.000129775 27 6 -0.000043179 -0.000357592 -0.000053856 28 6 -0.000227441 0.000319382 0.000721526 29 6 0.000141389 0.000218739 -0.000256371 30 6 -0.000022792 0.000096989 0.000088487 31 6 -0.008956910 0.012866790 0.028583691 32 1 0.000000960 0.000001408 -0.000000030 33 1 -0.000000664 0.000002331 -0.000000115 34 1 -0.000000866 -0.000000311 0.000001549 35 1 -0.000001145 -0.000001900 0.000001322 36 1 0.000005270 -0.000005817 0.000002678 37 1 -0.000000154 -0.000004014 -0.000000831 38 1 -0.000002225 0.000008775 0.000016403 39 1 0.000005773 0.000001813 -0.000010087 40 1 -0.000001804 -0.000011603 -0.000005229 41 1 -0.000003752 0.000006101 0.000013074 42 1 -0.000004220 0.000003822 -0.000001853 43 1 0.000003907 0.000005741 0.000001891 ------------------------------------------------------------------- Cartesian Forces: Max 0.029208174 RMS 0.004104847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313597 RMS 0.002169246 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 -- RFO/linear search Update second derivatives using D2CorX and points 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329771 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99865 -0.00001 0.00000 -0.00001 -0.00001 2.99864 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53089 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79172 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94932 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92395 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96295 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00360 A23 2.00846 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11373 0.00000 0.00000 0.00000 0.00000 2.11374 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A27 2.16538 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A30 2.09300 0.00000 0.00000 0.00000 0.00000 2.09301 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16493 0.00000 0.00000 0.00000 0.00000 2.16494 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12867 -0.00001 0.00000 -0.00001 -0.00001 2.12866 A47 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19518 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07829 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10749 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10274 A63 2.07292 -0.00002 0.00000 -0.00003 -0.00003 2.07289 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D5 -0.84860 -0.00000 0.00000 -0.00000 -0.00000 -0.84860 D6 1.67864 0.00000 0.00000 0.00000 0.00000 1.67864 D7 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90054 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84229 0.00000 0.00000 0.00001 0.00001 -0.84228 D21 -2.99673 0.00000 0.00000 0.00001 0.00001 -2.99672 D22 1.21355 0.00000 0.00000 0.00000 0.00000 1.21355 D23 2.27031 0.00000 0.00000 0.00001 0.00001 2.27031 D24 0.11587 0.00000 0.00000 0.00001 0.00001 0.11587 D25 -1.95704 0.00000 0.00000 0.00000 0.00000 -1.95704 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13036 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13504 0.00000 0.00000 0.00000 0.00000 -3.13503 D30 1.17844 -0.00000 0.00000 -0.00000 -0.00000 1.17843 D31 -1.30561 -0.00000 0.00000 -0.00000 -0.00000 -1.30561 D32 -2.61154 -0.00000 0.00000 -0.00000 -0.00000 -2.61154 D33 -2.99307 -0.00000 0.00000 -0.00000 -0.00000 -2.99307 D34 0.80607 -0.00000 0.00000 -0.00000 -0.00000 0.80607 D35 -0.49986 -0.00000 0.00000 -0.00000 -0.00000 -0.49987 D36 -0.89598 -0.00000 0.00000 -0.00000 -0.00000 -0.89598 D37 2.90316 -0.00000 0.00000 -0.00000 -0.00000 2.90316 D38 1.59723 -0.00000 0.00000 -0.00000 -0.00000 1.59722 D39 -0.03284 -0.00000 0.00000 -0.00000 -0.00000 -0.03285 D40 -2.58401 -0.00000 0.00000 -0.00000 -0.00000 -2.58401 D41 2.44147 0.00000 0.00000 0.00000 0.00000 2.44147 D42 -0.10970 0.00000 0.00000 0.00000 0.00000 -0.10969 D43 0.08208 -0.00000 0.00000 -0.00000 -0.00000 0.08208 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67899 D45 -2.39984 -0.00000 0.00000 -0.00000 -0.00000 -2.39984 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87280 -0.00000 0.00000 -0.00000 -0.00000 -2.87280 D48 0.28485 -0.00000 0.00000 -0.00000 -0.00000 0.28485 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90599 0.00000 0.00000 0.00000 0.00000 2.90599 D51 2.31287 0.00000 0.00000 0.00000 0.00000 2.31287 D52 -0.81266 0.00000 0.00000 0.00000 0.00000 -0.81266 D53 0.01614 -0.00000 0.00000 -0.00000 -0.00000 0.01614 D54 3.06248 -0.00000 0.00000 -0.00000 -0.00000 3.06248 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28069 0.00000 0.00000 0.00001 0.00001 2.28069 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 0.00000 0.00000 0.00000 0.00000 0.48161 D70 -2.49318 0.00000 0.00000 0.00000 0.00000 -2.49318 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05386 0.00001 0.00000 0.00002 0.00002 -0.05384 D76 3.07108 0.00001 0.00000 0.00001 0.00001 3.07110 D77 1.28340 0.00001 0.00000 0.00001 0.00001 1.28341 D78 -1.87484 0.00001 0.00000 0.00001 0.00001 -1.87483 D79 -2.67158 0.00001 0.00000 0.00001 0.00001 -2.67156 D80 0.45336 0.00001 0.00000 0.00001 0.00001 0.45338 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D83 -3.12264 0.00000 0.00000 0.00000 0.00000 -3.12264 D84 0.00915 -0.00000 0.00000 -0.00000 -0.00000 0.00915 D85 -2.95833 0.00001 0.00000 0.00001 0.00001 -2.95832 D86 0.18388 0.00001 0.00000 0.00001 0.00001 0.18388 D87 0.19348 0.00001 0.00000 0.00001 0.00001 0.19349 D88 -2.94750 0.00001 0.00000 0.00001 0.00001 -2.94749 D89 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D90 0.02129 0.00000 0.00000 0.00000 0.00000 0.02130 D91 0.00878 0.00000 0.00000 0.00000 0.00000 0.00878 D92 -3.12090 0.00000 0.00000 0.00000 0.00000 -3.12090 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12516 0.00000 0.00000 0.00000 0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044207 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725282 5.242135 7.314093 2 9 0 -1.080014 8.010460 3.879550 3 9 0 3.941925 9.709578 4.072331 4 8 0 3.115087 5.632651 4.851546 5 1 0 3.283827 5.418004 3.912400 6 7 0 5.203805 7.490303 0.929082 7 7 0 4.350047 6.050495 2.435595 8 7 0 4.956947 7.086007 3.063583 9 7 0 2.066730 7.505240 8.474787 10 7 0 -0.532498 9.406201 15.365866 11 6 0 4.522113 6.341933 1.158779 12 6 0 5.454932 7.931675 2.150998 13 6 0 4.961003 7.155095 4.514862 14 6 0 3.562963 6.916617 5.055660 15 6 0 2.448977 8.030011 4.955440 16 6 0 1.092615 7.556959 4.615882 17 6 0 0.153338 8.431099 4.205655 18 6 0 0.393895 9.849988 4.344714 19 6 0 1.683137 10.263498 4.327905 20 6 0 2.691368 9.393866 4.472491 21 6 0 3.118341 7.538498 6.307602 22 6 0 2.337192 6.872374 7.369936 23 6 0 1.065489 5.466408 8.880163 24 6 0 1.345318 6.720950 9.346990 25 6 0 0.942681 7.282398 10.651225 26 6 0 0.402900 6.472198 11.658269 27 6 0 0.018913 7.014444 12.873967 28 6 0 0.177083 8.386717 13.101315 29 6 0 0.721771 9.206058 12.106329 30 6 0 1.100076 8.652411 10.893368 31 6 0 -0.217038 8.953068 14.359414 32 1 0 4.142967 5.702853 0.374715 33 1 0 5.979840 8.836918 2.416389 34 1 0 0.857016 6.505449 4.714091 35 1 0 -0.447224 10.487443 4.612503 36 1 0 3.763125 8.311867 6.712152 37 1 0 0.507594 4.674288 9.357563 38 1 0 0.288295 5.405226 11.503332 39 1 0 -0.396801 6.379879 13.648161 40 1 0 0.844898 10.268235 12.284531 41 1 0 1.522110 9.280726 10.118357 42 1 0 5.360834 8.120919 4.809462 43 1 0 5.604139 6.364854 4.909946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227752 0.000000 3 F 5.948157 5.305096 0.000000 4 O 2.854505 4.919109 4.232278 0.000000 5 H 3.745865 5.075925 4.344684 0.978029 0.000000 6 N 7.610699 6.961480 4.049388 4.816569 4.108640 7 N 5.598444 5.950801 4.029188 2.745275 1.928166 8 N 5.648925 6.161600 2.988473 2.949831 2.510390 9 N 2.566212 5.592267 5.268499 4.211119 5.162679 10 N 9.341738 11.583753 12.151396 11.751404 12.714241 11 C 6.849796 6.447512 4.490707 4.014889 3.157440 12 C 6.913860 6.760149 3.023516 4.248922 3.759624 13 C 4.686683 6.134261 2.785631 2.416319 2.488647 14 C 3.358791 4.912939 2.985160 1.375073 1.905466 15 C 3.722799 3.689404 2.414482 2.490348 2.933852 16 C 3.610958 2.338410 3.612173 2.801588 3.141883 17 C 4.722593 1.343294 4.000710 4.125584 4.354848 18 C 5.641108 2.402633 3.561239 5.044571 5.308585 19 C 5.842361 3.593356 2.339716 4.875390 5.119928 20 C 5.122977 4.060630 1.350443 3.803941 4.058595 21 C 2.868260 4.872819 3.223091 2.398409 3.203260 22 C 1.742192 5.015509 4.636711 2.912786 3.868574 23 C 1.714118 6.006789 7.028060 4.523079 5.440775 24 C 2.542428 6.118658 6.595172 4.952322 5.915255 25 C 3.988933 7.104714 7.626828 6.409157 7.373512 26 C 4.704638 8.066830 8.975064 7.375113 8.331239 27 C 6.079883 9.115878 10.006127 8.709471 9.670468 28 C 6.765890 9.314656 9.871502 9.180166 10.144027 29 C 6.299623 8.506220 8.669951 8.433806 9.383707 30 C 4.983179 7.372824 7.464599 7.048605 7.997753 31 C 8.196351 10.557499 11.121751 10.607911 11.571206 32 H 7.362909 6.699884 5.455881 4.593852 3.651641 33 H 7.416955 7.257093 2.767088 4.940053 4.603857 34 H 3.018254 2.591062 4.493881 2.424780 2.777527 35 H 6.287417 2.659527 4.490155 6.026293 6.333253 36 H 3.733415 5.618761 2.992360 3.325659 4.054969 37 H 2.445605 6.607509 8.067370 5.293550 6.157140 38 H 4.431846 8.171999 9.332536 7.231095 8.160614 39 H 6.776291 9.927302 11.027599 9.501165 10.452619 40 H 7.123343 8.913279 8.794538 9.049402 9.978260 41 H 4.920915 6.878033 6.526396 6.601919 7.519187 42 H 5.270466 6.508568 2.253997 3.352108 3.524829 43 H 4.699569 6.960434 3.827758 2.595171 2.697308 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186432 1.354615 0.000000 9 N 8.171850 6.618282 6.149004 0.000000 10 N 15.652366 14.222936 13.669802 7.606353 0.000000 11 C 1.355072 1.320910 2.090695 7.804241 15.387663 12 C 1.323236 2.200137 1.340132 7.186937 14.582739 13 C 3.609589 2.432439 1.452928 4.917360 12.368926 14 C 4.477736 2.869566 2.437264 3.778309 11.369748 15 C 4.908352 3.725878 3.280272 3.578729 10.916046 16 C 5.522574 4.199279 4.191002 3.980292 11.028275 17 C 6.093295 5.139334 5.117447 4.769044 11.223703 18 C 6.353730 5.807927 5.486559 5.035248 11.068918 19 C 5.624741 5.333164 4.734215 4.995174 11.290730 20 C 4.742535 4.251857 3.527618 4.469391 11.360417 21 C 5.768879 4.327088 3.756180 2.409083 9.943293 22 C 7.076998 5.392104 5.045139 1.301678 8.865117 23 C 9.189205 7.256854 7.183255 2.307304 7.754991 24 C 9.291985 7.566061 7.256606 1.377056 6.853002 25 C 10.616989 8.979103 8.586339 2.459680 5.377224 26 C 11.798334 10.040693 9.746012 3.737655 4.819711 27 C 13.030342 11.342289 10.983303 4.877214 3.497730 28 C 13.199801 11.688847 11.193526 5.074695 2.582836 29 C 12.164016 10.800234 10.207967 4.229632 3.498261 30 C 10.838730 9.426886 8.867615 2.846041 4.820450 31 C 14.556752 13.094298 12.563910 6.476158 1.147951 32 H 2.151204 2.100230 3.131404 8.553978 16.134106 33 H 2.151205 3.228117 2.128581 7.334166 14.505984 34 H 5.847291 4.195211 4.457652 4.075025 11.126788 35 H 7.381366 6.887615 6.570691 5.489147 10.807921 36 H 6.016180 4.873111 4.029888 2.575905 9.722999 37 H 10.051051 8.035672 8.076343 3.350296 7.718322 38 H 11.845866 9.956809 9.790337 4.092062 5.621447 39 H 13.941836 12.180422 11.882530 5.839453 3.482463 40 H 12.476506 11.272840 10.585906 4.862217 3.483525 41 H 10.059984 8.800935 8.147683 2.479977 5.636799 42 H 3.934422 3.308109 2.069362 4.966366 12.158165 43 H 4.156222 2.791770 2.085180 5.149936 12.499375 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480970 2.536709 0.000000 14 C 4.054124 3.612056 1.517844 0.000000 15 C 4.643505 4.112217 2.696268 1.578181 0.000000 16 C 5.018896 5.024527 3.890518 2.589607 1.476075 17 C 5.721387 5.707708 4.983717 3.826449 2.448062 18 C 6.284809 5.840069 5.305645 4.376425 2.812234 19 C 5.786348 4.939915 4.521231 3.907043 2.443108 20 C 4.862779 3.894177 3.188281 2.690080 1.467002 21 C 5.469253 4.784517 2.599292 1.466896 1.586813 22 C 6.605583 6.170877 3.887899 2.619226 2.680001 23 C 8.504973 8.403952 6.089544 4.792422 4.887694 24 C 8.791046 8.374788 6.050712 4.834433 4.713535 25 C 10.188393 9.645508 7.336079 6.189508 5.938840 26 C 11.279370 10.864681 8.501230 7.333345 7.179215 27 C 12.568879 12.057100 9.711780 8.584625 8.345038 28 C 12.871854 12.164382 9.906057 8.852002 8.464279 29 C 11.937114 11.096643 8.933527 7.938882 7.449936 30 C 10.574066 9.793531 7.604870 6.569446 6.120939 31 C 14.266546 13.500366 11.267653 10.246724 9.818064 32 H 1.080246 3.137529 4.463072 4.870409 5.410020 33 H 3.151429 1.079548 2.875786 4.061354 4.423219 34 H 5.108808 5.453842 4.159861 2.758239 2.217404 35 H 7.335378 6.886682 6.353187 5.387837 3.813732 36 H 5.941099 4.879639 2.757012 2.175029 2.211891 37 H 9.279949 9.328520 7.031287 5.733209 5.865878 38 H 11.216614 10.979218 8.586906 7.387843 7.377868 39 H 13.423182 12.993675 10.617164 9.476227 9.294341 40 H 12.357998 11.375430 9.327471 8.418895 7.829322 41 H 9.894977 8.986981 6.909664 5.948529 5.392502 42 H 4.146773 2.666851 1.086033 2.177911 2.916930 43 H 3.904172 3.176316 1.092793 2.119451 3.567893 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785140 2.390171 1.354038 0.000000 20 C 2.439427 2.727585 2.345795 1.339289 0.000000 21 C 2.639285 3.742480 4.076581 3.661234 2.644302 22 C 3.098781 4.148676 4.668463 4.602332 3.857272 23 C 4.749235 5.610030 6.343272 6.642034 6.123396 24 C 4.811045 5.547860 5.976524 6.152640 5.719884 25 C 6.043445 6.594539 6.831234 7.029908 6.759656 26 C 7.158745 7.709801 8.055906 8.351479 8.087560 27 C 8.345246 8.784339 8.996059 9.293071 9.131729 28 C 8.574921 8.895803 8.880666 9.097430 9.043925 29 C 7.678793 7.958915 7.795179 7.908621 7.886068 30 C 6.372354 6.758017 6.694605 6.785341 6.656547 31 C 9.929789 10.173910 10.073326 10.293641 10.315249 32 H 5.543452 6.167379 6.856760 6.517512 5.702850 33 H 5.510085 6.108542 5.995625 4.914334 3.918137 34 H 1.082046 2.112297 3.396595 3.867111 3.430185 35 H 3.310415 2.180539 1.088826 2.160922 3.326600 36 H 3.477910 4.396283 4.395712 3.717506 2.708407 37 H 5.579926 6.386022 7.206209 7.610429 7.134929 38 H 7.260431 7.901279 8.426913 8.776967 8.433074 39 H 9.229623 9.678381 9.960972 10.309016 10.139715 40 H 8.137602 8.313938 7.963606 8.000660 8.074772 41 H 5.782134 6.128250 5.910320 5.875466 5.766781 42 H 4.309666 5.251553 5.279787 4.283456 2.976574 43 H 4.675622 5.871680 6.293829 5.559897 4.224987 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.889193 2.423790 0.000000 24 C 3.612460 2.217089 1.367519 0.000000 25 C 4.864785 3.588821 2.539599 1.475930 0.000000 26 C 6.094280 4.721380 3.027955 2.508394 1.400688 27 C 7.279988 5.974024 4.409332 3.779558 2.421927 28 C 7.451510 6.309360 5.209184 4.270189 2.794388 29 C 6.492267 5.521692 4.950886 3.765438 2.422106 30 C 5.132586 4.136854 3.768927 2.486357 1.400123 31 C 8.829350 7.726977 6.619959 5.705059 4.229273 32 H 6.294331 7.318587 9.048172 9.453311 10.878578 33 H 5.001561 6.454916 8.791561 8.601705 9.777628 34 H 2.952974 3.062526 4.298747 4.663543 5.988367 35 H 4.927767 5.331522 6.761066 6.309916 6.976411 36 H 1.085129 2.130282 4.480418 3.913972 4.952878 37 H 4.931729 3.482768 1.080098 2.211497 2.943654 38 H 6.289325 4.841019 2.736565 2.738291 2.162887 39 H 8.220852 6.865375 5.070160 4.653104 3.404464 40 H 6.952962 6.157277 5.890325 4.632796 3.404772 41 H 4.483878 3.744107 4.036168 2.679313 2.147790 42 H 2.759061 4.154191 6.485910 6.218797 7.372204 43 H 3.083841 4.120931 6.096653 6.160496 7.452071 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788624 2.426201 1.399286 0.000000 30 C 2.413392 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453668 1.434885 2.453926 3.720035 32 H 11.912120 13.227222 13.597710 12.712506 11.340244 33 H 11.050181 12.174358 12.167264 11.030797 9.782908 34 H 6.959090 8.218581 8.622471 7.871262 6.546143 35 H 8.154000 8.973895 8.767139 7.691939 6.723893 36 H 6.256162 7.326008 7.327121 6.256721 4.968939 37 H 2.921762 4.252086 5.282712 5.304576 4.305252 38 H 1.084237 2.130912 3.384554 3.872703 3.402243 39 H 2.146558 1.083912 2.157726 3.408186 3.872200 40 H 3.872655 3.408349 2.157133 1.084037 2.147402 41 H 3.392903 3.871566 3.392107 2.144330 1.083297 42 H 8.614265 9.736357 9.782472 8.714511 7.446506 43 H 8.520814 9.748966 10.031919 9.148655 7.830762 31 32 33 34 35 31 C 0.000000 32 H 15.004844 0.000000 33 H 13.455505 4.167121 0.000000 34 H 10.008830 5.501983 6.079351 0.000000 35 H 9.869628 7.868990 6.989585 4.191376 0.000000 36 H 8.644850 6.863989 4.862415 3.962431 5.183502 37 H 6.622051 9.745021 9.769997 5.003706 7.564392 38 H 4.582547 11.781053 11.258007 6.901284 8.593802 39 H 2.675723 14.044651 13.147292 9.022495 9.925609 40 H 2.676287 13.174357 11.215905 8.454009 7.783164 41 H 4.595493 10.705542 8.910030 6.111514 5.970667 42 H 11.090839 5.195885 2.573445 4.785730 6.274772 43 H 11.396376 4.810571 3.531299 4.753242 7.328247 36 37 38 39 40 36 H 0.000000 37 H 5.552356 0.000000 38 H 6.593816 2.277430 0.000000 39 H 8.315394 4.704913 2.453486 0.000000 40 H 6.587475 6.322433 4.956706 4.303558 0.000000 41 H 4.190832 4.777795 4.296505 4.955466 2.475096 42 H 2.491860 7.491223 8.826865 10.691313 8.993404 43 H 3.229263 6.972380 8.523604 10.600373 9.605793 41 42 43 41 H 0.000000 42 H 6.653219 0.000000 43 H 7.231377 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258493 0.0643772 0.0619954 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2834037990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2492504938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1225 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1084 354. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464444 A.U. after 11 cycles NFock= 11 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 0.000021975 -0.000000486 -0.000017734 2 9 -0.000003597 -0.000002765 -0.000001205 3 9 0.000000987 0.000001942 -0.000000646 4 8 0.000005016 -0.000000476 -0.000005529 5 1 -0.000000052 0.000002524 0.000001296 6 7 -0.000000419 0.000001888 -0.000001043 7 7 -0.000002351 0.000004634 -0.000001317 8 7 0.000000534 0.000000650 -0.000001054 9 7 -0.000003476 -0.000007446 -0.000001295 10 7 -0.008300023 0.011923419 0.026484697 11 6 0.000000867 0.000001972 -0.000000399 12 6 0.000003689 -0.000001092 0.000000722 13 6 0.000000135 -0.000000097 0.000003027 14 6 -0.000008847 -0.000000357 -0.000005469 15 6 -0.000002874 0.000014202 0.000004476 16 6 0.000003523 -0.000000723 -0.000002121 17 6 0.000002165 0.000001693 0.000000268 18 6 -0.000002611 -0.000003220 -0.000000241 19 6 -0.000001827 0.000004524 -0.000000720 20 6 -0.000002569 -0.000007450 0.000000363 21 6 0.000009576 -0.000010498 0.000000482 22 6 -0.000002408 -0.000015359 -0.000022660 23 6 -0.000001736 0.000018609 0.000003945 24 6 -0.000004288 -0.000023169 -0.000007068 25 6 -0.000019075 0.000030146 0.000066395 26 6 0.000054103 -0.000000016 -0.000113142 27 6 0.000038538 0.000321751 0.000048313 28 6 0.000205924 -0.000292483 -0.000654076 29 6 -0.000129329 -0.000200352 0.000232791 30 6 0.000007048 -0.000087116 -0.000084990 31 6 0.008121080 -0.011672067 -0.025917969 32 1 0.000000970 0.000001407 -0.000000193 33 1 -0.000000727 0.000002331 0.000000065 34 1 0.000000329 -0.000000108 0.000003861 35 1 -0.000001943 -0.000001152 0.000000451 36 1 0.000006329 -0.000004093 -0.000000099 37 1 0.000001210 0.000002675 -0.000000200 38 1 0.000006752 -0.000010763 -0.000014415 39 1 -0.000003275 -0.000005045 0.000009319 40 1 -0.000001378 0.000008664 0.000004961 41 1 0.000002710 -0.000006742 -0.000011336 42 1 -0.000004642 0.000004547 -0.000002060 43 1 0.000003986 0.000005496 0.000001545 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484697 RMS 0.003722176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207970 RMS 0.001967020 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 -- RFO/linear search Update second derivatives using D2CorX and points 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329689 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99864 0.00000 0.00000 0.00001 0.00001 2.99865 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53089 R32 2.79172 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09516 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27726 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94932 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92395 A16 1.89048 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90539 A18 1.96295 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00360 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A26 2.02320 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16537 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A30 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16494 -0.00000 0.00000 -0.00000 -0.00000 2.16494 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12866 0.00000 0.00000 0.00001 0.00001 2.12867 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19518 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24926 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07829 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10749 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10274 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07289 0.00002 0.00000 0.00003 0.00003 2.07292 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D5 -0.84860 -0.00000 0.00000 -0.00000 -0.00000 -0.84860 D6 1.67864 -0.00000 0.00000 -0.00000 -0.00000 1.67864 D7 2.90054 0.00000 0.00000 0.00000 0.00000 2.90055 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84228 0.00000 0.00000 0.00000 0.00000 -0.84228 D21 -2.99672 0.00000 0.00000 0.00001 0.00001 -2.99672 D22 1.21355 0.00000 0.00000 0.00001 0.00001 1.21356 D23 2.27031 0.00000 0.00000 0.00000 0.00000 2.27031 D24 0.11587 0.00000 0.00000 0.00000 0.00000 0.11588 D25 -1.95704 0.00000 0.00000 0.00001 0.00001 -1.95703 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D30 1.17843 -0.00000 0.00000 -0.00000 -0.00000 1.17843 D31 -1.30561 -0.00000 0.00000 -0.00000 -0.00000 -1.30561 D32 -2.61154 -0.00000 0.00000 -0.00000 -0.00000 -2.61154 D33 -2.99307 -0.00000 0.00000 -0.00000 -0.00000 -2.99308 D34 0.80607 -0.00000 0.00000 -0.00000 -0.00000 0.80607 D35 -0.49987 -0.00000 0.00000 -0.00000 -0.00000 -0.49987 D36 -0.89598 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D37 2.90316 -0.00000 0.00000 -0.00000 -0.00000 2.90316 D38 1.59722 -0.00000 0.00000 -0.00000 -0.00000 1.59722 D39 -0.03285 0.00000 0.00000 0.00001 0.00001 -0.03284 D40 -2.58401 0.00000 0.00000 0.00001 0.00001 -2.58400 D41 2.44147 0.00000 0.00000 0.00000 0.00000 2.44147 D42 -0.10969 0.00000 0.00000 0.00001 0.00001 -0.10969 D43 0.08208 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D44 2.67899 -0.00000 0.00000 -0.00000 -0.00000 2.67898 D45 -2.39984 -0.00000 0.00000 -0.00000 -0.00000 -2.39984 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87280 0.00000 0.00000 0.00000 0.00000 -2.87280 D48 0.28485 0.00000 0.00000 0.00000 0.00000 0.28485 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90599 0.00000 0.00000 0.00000 0.00000 2.90599 D51 2.31287 0.00000 0.00000 0.00000 0.00000 2.31288 D52 -0.81266 0.00000 0.00000 0.00000 0.00000 -0.81266 D53 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D54 3.06248 0.00000 0.00000 0.00000 0.00000 3.06248 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28069 -0.00000 0.00000 -0.00000 -0.00000 2.28069 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91802 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 -0.00000 0.00000 -0.00000 -0.00000 0.48161 D70 -2.49318 -0.00000 0.00000 -0.00000 -0.00000 -2.49318 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05384 0.00001 0.00000 0.00001 0.00001 -0.05383 D76 3.07110 0.00001 0.00000 0.00001 0.00001 3.07111 D77 1.28341 0.00001 0.00000 0.00002 0.00002 1.28343 D78 -1.87483 0.00001 0.00000 0.00002 0.00002 -1.87482 D79 -2.67156 0.00001 0.00000 0.00001 0.00001 -2.67155 D80 0.45338 0.00001 0.00000 0.00001 0.00001 0.45339 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D83 -3.12264 0.00000 0.00000 0.00000 0.00000 -3.12264 D84 0.00915 0.00000 0.00000 0.00000 0.00000 0.00915 D85 -2.95832 0.00001 0.00000 0.00002 0.00002 -2.95830 D86 0.18388 0.00001 0.00000 0.00002 0.00002 0.18390 D87 0.19349 0.00001 0.00000 0.00002 0.00002 0.19351 D88 -2.94749 0.00001 0.00000 0.00002 0.00002 -2.94747 D89 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D90 0.02130 0.00000 0.00000 0.00000 0.00000 0.02130 D91 0.00878 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D92 -3.12090 0.00000 0.00000 0.00000 0.00000 -3.12090 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12516 -0.00000 0.00000 -0.00000 -0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725468 5.241804 7.313360 2 9 0 -1.079825 8.010375 3.878947 3 9 0 3.942121 9.709468 4.071874 4 8 0 3.115289 5.632492 4.850777 5 1 0 3.284035 5.417925 3.911616 6 7 0 5.204049 7.490478 0.928470 7 7 0 4.350274 6.050543 2.434851 8 7 0 4.957159 7.086004 3.062935 9 7 0 2.066898 7.504840 8.474184 10 7 0 -0.539804 9.416136 15.389233 11 6 0 4.522359 6.342086 1.158060 12 6 0 5.455154 7.931750 2.150427 13 6 0 4.961194 7.154977 4.514222 14 6 0 3.563153 6.916446 5.054995 15 6 0 2.449164 8.029843 4.954854 16 6 0 1.092804 7.556818 4.615256 17 6 0 0.153529 8.430989 4.205089 18 6 0 0.394087 9.849867 4.344251 19 6 0 1.683331 10.263379 4.327478 20 6 0 2.691559 9.393730 4.472006 21 6 0 3.118523 7.538228 6.306986 22 6 0 2.337371 6.872030 7.369279 23 6 0 1.065670 5.466012 8.879466 24 6 0 1.345483 6.720522 9.346377 25 6 0 0.942832 7.281919 10.650686 26 6 0 0.403097 6.471761 11.657679 27 6 0 0.019105 7.014056 12.873472 28 6 0 0.177199 8.386119 13.100926 29 6 0 0.721791 9.205358 12.106087 30 6 0 1.100158 8.651837 10.892970 31 6 0 -0.217078 8.952616 14.359555 32 1 0 4.143228 5.703069 0.373938 33 1 0 5.980054 8.836972 2.415902 34 1 0 0.857205 6.505302 4.713390 35 1 0 -0.447033 10.487304 4.612083 36 1 0 3.763307 8.311569 6.711591 37 1 0 0.507778 4.673868 9.356823 38 1 0 0.288498 5.404782 11.502719 39 1 0 -0.396595 6.379447 13.647649 40 1 0 0.844891 10.267534 12.284368 41 1 0 1.522172 9.280248 10.118019 42 1 0 5.361012 8.120782 4.808900 43 1 0 5.604334 6.364711 4.909250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227796 0.000000 3 F 5.948176 5.305100 0.000000 4 O 2.854568 4.919122 4.232266 0.000000 5 H 3.745933 5.075938 4.344664 0.978027 0.000000 6 N 7.610774 6.961515 4.049366 4.816588 4.108661 7 N 5.598528 5.950826 4.029165 2.745296 1.928188 8 N 5.648984 6.161616 2.988448 2.949841 2.510397 9 N 2.566206 5.592284 5.268509 4.211162 5.162718 10 N 9.368896 11.608379 12.176055 11.778570 12.741394 11 C 6.849886 6.447548 4.490684 4.014913 3.157466 12 C 6.913916 6.760171 3.023492 4.248934 3.759636 13 C 4.686718 6.134264 2.785606 2.416319 2.488644 14 C 3.358828 4.912944 2.985149 1.375072 1.905462 15 C 3.722828 3.689406 2.414481 2.490350 2.933849 16 C 3.611000 2.338414 3.612170 2.801597 3.141889 17 C 4.722632 1.343297 4.000711 4.125594 4.354854 18 C 5.641137 2.402635 3.561243 5.044577 5.308586 19 C 5.842386 3.593360 2.339719 4.875393 5.119924 20 C 5.122998 4.060632 1.350445 3.803935 4.058582 21 C 2.868267 4.872825 3.223092 2.398413 3.203260 22 C 1.742179 5.015523 4.636718 2.912810 3.868595 23 C 1.714144 6.006839 7.028074 4.523161 5.440862 24 C 2.542470 6.118711 6.595203 4.952418 5.915350 25 C 3.989026 7.104804 7.626893 6.409300 7.373654 26 C 4.704738 8.066911 8.975069 7.375247 8.331378 27 C 6.080082 9.116017 10.006169 8.709691 9.670691 28 C 6.766075 9.314837 9.871661 9.180403 10.144261 29 C 6.299790 8.506447 8.670250 8.434082 9.383981 30 C 4.983267 7.372945 7.464763 7.048780 7.997925 31 C 8.197101 10.558186 11.122417 10.608711 11.572003 32 H 7.363010 6.699928 5.455860 4.593879 3.651670 33 H 7.416996 7.257111 2.767067 4.940059 4.603864 34 H 3.018303 2.591066 4.493878 2.424792 2.777542 35 H 6.287442 2.659528 4.490159 6.026301 6.333256 36 H 3.733412 5.618765 2.992357 3.325659 4.054964 37 H 2.445621 6.607563 8.067383 5.293631 6.157231 38 H 4.431949 8.172106 9.332564 7.231247 8.160775 39 H 6.776474 9.927450 11.027645 9.501381 10.452841 40 H 7.123504 8.913496 8.794848 9.049675 9.978533 41 H 4.921023 6.878152 6.526581 6.602120 7.519384 42 H 5.270485 6.508563 2.253970 3.352106 3.524825 43 H 4.699602 6.960439 3.827734 2.595170 2.697307 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171886 6.618333 6.149036 0.000000 10 N 15.678446 14.249775 13.696121 7.633207 0.000000 11 C 1.355071 1.320910 2.090696 7.804290 15.414329 12 C 1.323236 2.200136 1.340132 7.186962 14.608521 13 C 3.609592 2.432444 1.452931 4.917383 12.395147 14 C 4.477752 2.869582 2.437274 3.778338 11.396455 15 C 4.908368 3.725891 3.280279 3.578748 10.942212 16 C 5.522602 4.199303 4.191015 3.980312 11.054458 17 C 6.093320 5.139352 5.117457 4.769058 11.248836 18 C 6.353740 5.807934 5.486560 5.035255 11.092876 19 C 5.624739 5.333161 4.734208 4.995181 11.314706 20 C 4.742533 4.251851 3.527608 4.469400 11.385432 21 C 5.768893 4.327106 3.756189 2.409103 9.969810 22 C 7.077029 5.392143 5.045164 1.301698 8.892146 23 C 9.189286 7.256953 7.183321 2.307278 7.781908 24 C 9.292067 7.566164 7.256681 1.377067 6.880171 25 C 10.617107 8.979248 8.586453 2.459752 5.404342 26 C 11.798425 10.040826 9.746096 3.737663 4.845916 27 C 13.030491 11.342495 10.983451 4.877300 3.522984 28 C 13.200003 11.689082 11.193730 5.074875 2.609861 29 C 12.164316 10.800536 10.208262 4.229870 3.523506 30 C 10.838909 9.427077 8.867792 2.846176 4.846649 31 C 14.557490 13.095087 12.564657 6.476897 1.174410 32 H 2.151204 2.100230 3.131405 8.554035 16.160963 33 H 2.151205 3.228116 2.128580 7.334177 14.531046 34 H 5.847329 4.195245 4.457673 4.075047 11.153394 35 H 7.381375 6.887623 6.570692 5.489150 10.830649 36 H 6.016179 4.873118 4.029886 2.575917 9.748759 37 H 10.051139 8.035777 8.076411 3.350270 7.744450 38 H 11.845992 9.956971 9.790448 4.092062 5.646417 39 H 13.941991 12.180632 11.882680 5.839524 3.503584 40 H 12.476808 11.273142 10.586204 4.862437 3.504631 41 H 10.060184 8.801149 8.147886 2.480120 5.661794 42 H 3.934419 3.308110 2.069361 4.966375 12.183637 43 H 4.156223 2.791777 2.085181 5.149961 12.525640 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480975 2.536710 0.000000 14 C 4.054141 3.612066 1.517844 0.000000 15 C 4.643523 4.112227 2.696264 1.578180 0.000000 16 C 5.018927 5.024545 3.890517 2.589608 1.476073 17 C 5.721414 5.707723 4.983715 3.826450 2.448062 18 C 6.284821 5.840072 5.305637 4.376425 2.812235 19 C 5.786348 4.939908 4.521219 3.907042 2.443110 20 C 4.862776 3.894171 3.188266 2.690072 1.466999 21 C 5.469273 4.784525 2.599292 1.466898 1.586816 22 C 6.605623 6.170898 3.887912 2.619241 2.680014 23 C 8.505075 8.404010 6.089587 4.792469 4.887725 24 C 8.791148 8.374852 6.050771 4.834501 4.713587 25 C 10.188535 9.645606 7.336180 6.189621 5.938933 26 C 11.279500 10.864744 8.501294 7.333426 7.179266 27 C 12.569077 12.057216 9.711908 8.584776 8.345149 28 C 12.872083 12.164567 9.906251 8.852211 8.464470 29 C 11.937417 11.096935 8.933813 7.939167 7.450221 30 C 10.574255 9.793700 7.605039 6.569618 6.121104 31 C 14.267326 13.501081 11.268389 10.247487 9.818796 32 H 1.080246 3.137528 4.463077 4.870428 5.410039 33 H 3.151428 1.079548 2.875783 4.061360 4.423225 34 H 5.108852 5.453867 4.159865 2.758240 2.217400 35 H 7.335391 6.886684 6.353180 5.387837 3.813733 36 H 5.941104 4.879633 2.757003 2.175027 2.211892 37 H 9.280060 9.328583 7.031330 5.733254 5.865908 38 H 11.216777 10.979310 8.586988 7.387939 7.377937 39 H 13.423387 12.993795 10.617290 9.476375 9.294451 40 H 12.358303 11.375728 9.327762 8.419180 7.829606 41 H 9.895189 8.987175 6.909862 5.948729 5.392689 42 H 4.146773 2.666847 1.086034 2.177909 2.916922 43 H 3.904178 3.176313 1.092793 2.119451 3.567890 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412410 1.445838 0.000000 19 C 2.785140 2.390172 1.354039 0.000000 20 C 2.439423 2.727584 2.345797 1.339292 0.000000 21 C 2.639286 3.742484 4.076586 3.661239 2.644302 22 C 3.098794 4.148689 4.668475 4.602344 3.857280 23 C 4.749283 5.610071 6.343294 6.642050 6.123413 24 C 4.811105 5.547909 5.976555 6.152667 5.719917 25 C 6.043548 6.594626 6.831295 7.029964 6.759725 26 C 7.158823 7.709861 8.055923 8.351479 8.087574 27 C 8.345390 8.784454 8.996112 9.293103 9.131784 28 C 8.575119 8.895982 8.880819 9.097579 9.044089 29 C 7.679055 7.959168 7.795440 7.908902 7.886360 30 C 6.372504 6.758153 6.694739 6.785488 6.656706 31 C 9.930529 10.174607 10.073971 10.294281 10.315928 32 H 5.543488 6.167412 6.856776 6.517515 5.702849 33 H 5.510097 6.108552 5.995624 4.914325 3.918129 34 H 1.082046 2.112298 3.396595 3.867112 3.430181 35 H 3.310416 2.180538 1.088826 2.160924 3.326603 36 H 3.477909 4.396284 4.395714 3.717507 2.708405 37 H 5.579974 6.386065 7.206231 7.610445 7.134945 38 H 7.260531 7.901364 8.426956 8.776993 8.433109 39 H 9.229768 9.678502 9.961034 10.309054 10.139774 40 H 8.137857 8.314183 7.963864 8.000944 8.075068 41 H 5.782297 6.128390 5.910451 5.875618 5.766958 42 H 4.309659 5.251543 5.279771 4.283437 2.976554 43 H 4.675623 5.871680 6.293823 5.559886 4.224972 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889208 2.423793 0.000000 24 C 3.612508 2.217140 1.367515 0.000000 25 C 4.864880 3.588925 2.539652 1.475980 0.000000 26 C 6.094326 4.721441 3.028036 2.508404 1.400608 27 C 7.280102 5.974167 4.409515 3.779662 2.421941 28 C 7.451707 6.309563 5.209332 4.270333 2.794482 29 C 6.492552 5.521945 4.950965 3.765555 2.422121 30 C 5.132755 4.137005 3.768935 2.486386 1.400046 31 C 8.830096 7.727743 6.620667 5.705769 4.229932 32 H 6.294354 7.318633 9.048291 9.453425 10.878734 33 H 5.001562 6.454927 8.791598 8.601749 9.777702 34 H 2.952972 3.062536 4.298809 4.663614 5.988484 35 H 4.927771 5.331533 6.761079 6.309936 6.976456 36 H 1.085130 2.130286 4.480415 3.914000 4.952951 37 H 4.931740 3.482766 1.080095 2.211483 2.943686 38 H 6.289378 4.841077 2.736641 2.738285 2.162812 39 H 8.220959 6.865503 5.070321 4.653183 3.404454 40 H 6.953245 6.157520 5.890393 4.632891 3.404763 41 H 4.484077 3.744280 4.036187 2.679337 2.147716 42 H 2.759056 4.154194 6.485929 6.218834 7.372277 43 H 3.083839 4.120942 6.096699 6.160560 7.452178 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788403 2.425789 1.399085 0.000000 30 C 2.413174 2.788080 2.407806 1.386074 0.000000 31 C 3.720134 2.454025 1.435451 2.454276 3.720590 32 H 11.912274 13.227450 13.597955 12.712812 11.340439 33 H 11.050208 12.174428 12.167421 11.031080 9.783064 34 H 6.959201 8.218769 8.622682 7.871506 6.546285 35 H 8.154000 8.973922 8.767274 7.692180 6.724007 36 H 6.256172 7.326074 7.327301 6.257018 4.969112 37 H 2.921869 4.252306 5.282841 5.304589 4.305219 38 H 1.084246 2.131032 3.384527 3.872489 3.402052 39 H 2.146628 1.083921 2.157516 3.407781 3.871987 40 H 3.872443 3.407945 2.156920 1.084046 2.147470 41 H 3.392710 3.871351 3.392072 2.144443 1.083303 42 H 8.614288 9.736433 9.782639 8.714793 7.446664 43 H 8.520892 9.749115 10.032120 9.148932 7.830929 31 32 33 34 35 31 C 0.000000 32 H 15.005643 0.000000 33 H 13.456176 4.167121 0.000000 34 H 10.009591 5.502034 6.079369 0.000000 35 H 9.870226 7.869007 6.989581 4.191377 0.000000 36 H 8.645563 6.863997 4.862403 3.962428 5.183504 37 H 6.622721 9.745151 9.770037 5.003770 7.564407 38 H 4.583039 11.781243 11.258063 6.901417 8.593829 39 H 2.675861 14.044888 13.147365 9.022684 9.925647 40 H 2.676413 13.174663 11.216195 8.454245 7.783401 41 H 4.595972 10.705758 8.910208 6.111670 5.970769 42 H 11.091531 5.195885 2.573437 4.785727 6.274755 43 H 11.397120 4.810578 3.531292 4.753248 7.328241 36 37 38 39 40 36 H 0.000000 37 H 5.552350 0.000000 38 H 6.593832 2.277541 0.000000 39 H 8.315454 4.705112 2.453579 0.000000 40 H 6.587777 6.322442 4.956502 4.303143 0.000000 41 H 4.191035 4.777777 4.296345 4.955260 2.475180 42 H 2.491846 7.491242 8.826906 10.691388 8.993694 43 H 3.229252 6.972427 8.523697 10.600518 9.606076 41 42 43 41 H 0.000000 42 H 6.653405 0.000000 43 H 7.231575 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257676 0.0643203 0.0619429 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4120775861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3779345162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3334 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3246 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452174 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005255 -0.000006200 0.000026923 2 9 0.000003495 -0.000000496 0.000000947 3 9 -0.000003891 0.000000007 0.000000197 4 8 0.000000566 0.000000852 0.000003284 5 1 0.000000162 -0.000000066 -0.000002395 6 7 0.000000159 0.000002272 0.000001025 7 7 -0.000004121 0.000003216 0.000000746 8 7 -0.000001658 0.000000766 0.000001042 9 7 -0.000003980 0.000011468 -0.000002416 10 7 0.009151356 -0.013151659 -0.029208044 11 6 0.000000306 0.000001204 0.000000170 12 6 0.000004437 0.000000499 -0.000000463 13 6 0.000003910 -0.000000598 0.000002556 14 6 -0.000010326 -0.000000560 -0.000013852 15 6 0.000001219 0.000004576 0.000015043 16 6 -0.000002592 -0.000002437 -0.000001391 17 6 -0.000002376 -0.000004270 -0.000002527 18 6 -0.000000646 0.000002559 0.000000165 19 6 -0.000001616 -0.000006774 -0.000001218 20 6 0.000000903 0.000009251 -0.000001277 21 6 0.000007990 -0.000003147 0.000001840 22 6 -0.000006829 0.000023795 0.000022179 23 6 -0.000005688 -0.000018260 -0.000009499 24 6 0.000010075 0.000022343 0.000009791 25 6 0.000018173 -0.000033921 -0.000074633 26 6 -0.000045610 -0.000005121 0.000129760 27 6 -0.000043160 -0.000357596 -0.000053847 28 6 -0.000227448 0.000319384 0.000721522 29 6 0.000141375 0.000218740 -0.000256376 30 6 -0.000022760 0.000096982 0.000088499 31 6 -0.008957216 0.012866874 0.028583563 32 1 0.000000959 0.000001409 -0.000000031 33 1 -0.000000673 0.000002337 -0.000000115 34 1 -0.000000852 -0.000000318 0.000001502 35 1 -0.000001150 -0.000001894 0.000001293 36 1 0.000005225 -0.000005775 0.000002668 37 1 -0.000000146 -0.000004017 -0.000000828 38 1 -0.000002227 0.000008776 0.000016403 39 1 0.000005770 0.000001814 -0.000010088 40 1 -0.000001801 -0.000011603 -0.000005228 41 1 -0.000003756 0.000006102 0.000013072 42 1 -0.000004171 0.000003792 -0.000001820 43 1 0.000003870 0.000005695 0.000001860 ------------------------------------------------------------------- Cartesian Forces: Max 0.029208044 RMS 0.004104848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313602 RMS 0.002169246 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 -- RFO/linear search Update second derivatives using D2CorX and points 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329770 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99865 -0.00001 0.00000 -0.00001 -0.00001 2.99864 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53089 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79173 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94932 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92395 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A17 1.90539 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00360 A23 2.00846 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A27 2.16537 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A30 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16494 0.00000 0.00000 0.00000 0.00000 2.16494 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12867 -0.00001 0.00000 -0.00001 -0.00001 2.12866 A47 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19517 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09555 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07829 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20783 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10749 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10274 A63 2.07292 -0.00002 0.00000 -0.00003 -0.00003 2.07289 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00750 D4 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D5 -0.84860 -0.00000 0.00000 -0.00000 -0.00000 -0.84861 D6 1.67864 0.00000 0.00000 0.00000 0.00000 1.67864 D7 2.90055 -0.00000 0.00000 -0.00000 -0.00000 2.90054 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84228 0.00000 0.00000 0.00001 0.00001 -0.84227 D21 -2.99672 0.00000 0.00000 0.00001 0.00001 -2.99671 D22 1.21356 0.00000 0.00000 0.00000 0.00000 1.21356 D23 2.27031 0.00000 0.00000 0.00001 0.00001 2.27032 D24 0.11588 0.00000 0.00000 0.00001 0.00001 0.11588 D25 -1.95703 0.00000 0.00000 0.00000 0.00000 -1.95703 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D30 1.17843 -0.00000 0.00000 -0.00000 -0.00000 1.17843 D31 -1.30561 -0.00000 0.00000 -0.00000 -0.00000 -1.30561 D32 -2.61154 -0.00000 0.00000 -0.00000 -0.00000 -2.61155 D33 -2.99308 -0.00000 0.00000 -0.00000 -0.00000 -2.99308 D34 0.80607 -0.00000 0.00000 -0.00000 -0.00000 0.80606 D35 -0.49987 -0.00000 0.00000 -0.00000 -0.00000 -0.49987 D36 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D37 2.90316 -0.00000 0.00000 -0.00000 -0.00000 2.90315 D38 1.59722 -0.00000 0.00000 -0.00000 -0.00000 1.59722 D39 -0.03284 -0.00000 0.00000 -0.00000 -0.00000 -0.03284 D40 -2.58400 -0.00000 0.00000 -0.00000 -0.00000 -2.58400 D41 2.44147 0.00000 0.00000 0.00000 0.00000 2.44147 D42 -0.10969 0.00000 0.00000 0.00000 0.00000 -0.10969 D43 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D44 2.67898 -0.00000 0.00000 -0.00000 -0.00000 2.67898 D45 -2.39984 -0.00000 0.00000 -0.00000 -0.00000 -2.39984 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87280 -0.00000 0.00000 -0.00000 -0.00000 -2.87280 D48 0.28485 -0.00000 0.00000 -0.00000 -0.00000 0.28485 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90599 0.00000 0.00000 0.00000 0.00000 2.90599 D51 2.31288 0.00000 0.00000 0.00000 0.00000 2.31288 D52 -0.81266 0.00000 0.00000 0.00000 0.00000 -0.81266 D53 0.01614 -0.00000 0.00000 -0.00000 -0.00000 0.01613 D54 3.06248 -0.00000 0.00000 -0.00000 -0.00000 3.06247 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06720 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28069 0.00000 0.00000 0.00001 0.00001 2.28070 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91802 -0.00000 0.00000 -0.00000 -0.00000 2.91801 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 0.00000 0.00000 0.00000 0.00000 0.48161 D70 -2.49318 0.00000 0.00000 0.00000 0.00000 -2.49318 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05383 0.00001 0.00000 0.00002 0.00002 -0.05381 D76 3.07111 0.00001 0.00000 0.00001 0.00001 3.07112 D77 1.28343 0.00001 0.00000 0.00001 0.00001 1.28344 D78 -1.87482 0.00001 0.00000 0.00001 0.00001 -1.87481 D79 -2.67155 0.00001 0.00000 0.00001 0.00001 -2.67154 D80 0.45339 0.00001 0.00000 0.00001 0.00001 0.45340 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D83 -3.12264 0.00000 0.00000 0.00000 0.00000 -3.12264 D84 0.00915 -0.00000 0.00000 -0.00000 -0.00000 0.00915 D85 -2.95830 0.00001 0.00000 0.00001 0.00001 -2.95829 D86 0.18390 0.00001 0.00000 0.00001 0.00001 0.18391 D87 0.19351 0.00001 0.00000 0.00001 0.00001 0.19352 D88 -2.94747 0.00001 0.00000 0.00001 0.00001 -2.94746 D89 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D90 0.02130 0.00000 0.00000 0.00000 0.00000 0.02130 D91 0.00878 0.00000 0.00000 0.00000 0.00000 0.00878 D92 -3.12090 0.00000 0.00000 0.00000 0.00000 -3.12090 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12516 0.00000 0.00000 0.00000 0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044207 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725316 5.242119 7.314104 2 9 0 -1.080013 8.010494 3.879595 3 9 0 3.941941 9.709571 4.072331 4 8 0 3.115079 5.632648 4.851537 5 1 0 3.283808 5.418007 3.912389 6 7 0 5.203796 7.490299 0.929071 7 7 0 4.350021 6.050499 2.435581 8 7 0 4.956941 7.085998 3.063571 9 7 0 2.066738 7.505235 8.474786 10 7 0 -0.532546 9.406212 15.365840 11 6 0 4.522086 6.341939 1.158765 12 6 0 5.454935 7.931662 2.150988 13 6 0 4.961004 7.155081 4.514851 14 6 0 3.562966 6.916610 5.055656 15 6 0 2.448988 8.030014 4.955452 16 6 0 1.092618 7.556974 4.615905 17 6 0 0.153345 8.431122 4.205689 18 6 0 0.393915 9.850008 4.344749 19 6 0 1.683160 10.263508 4.327929 20 6 0 2.691386 9.393868 4.472504 21 6 0 3.118359 7.538487 6.307605 22 6 0 2.337210 6.872365 7.369940 23 6 0 1.065516 5.466395 8.880171 24 6 0 1.345331 6.720943 9.346991 25 6 0 0.942682 7.282395 10.651220 26 6 0 0.402933 6.472191 11.658278 27 6 0 0.018934 7.014440 12.873971 28 6 0 0.177058 8.386722 13.101299 29 6 0 0.721714 9.206067 12.106300 30 6 0 1.100033 8.652417 10.893344 31 6 0 -0.217075 8.953076 14.359392 32 1 0 4.142926 5.702869 0.374700 33 1 0 5.979860 8.836894 2.416381 34 1 0 0.857011 6.505466 4.714117 35 1 0 -0.447196 10.487469 4.612549 36 1 0 3.763153 8.311848 6.712154 37 1 0 0.507625 4.674274 9.357574 38 1 0 0.288365 5.405213 11.503356 39 1 0 -0.396754 6.379872 13.648175 40 1 0 0.844806 10.268251 12.284486 41 1 0 1.522042 9.280736 10.118323 42 1 0 5.360842 8.120901 4.809451 43 1 0 5.604138 6.364835 4.909929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227775 0.000000 3 F 5.948163 5.305096 0.000000 4 O 2.854504 4.919108 4.232276 0.000000 5 H 3.745865 5.075924 4.344679 0.978029 0.000000 6 N 7.610702 6.961498 4.049386 4.816570 4.108641 7 N 5.598441 5.950800 4.029179 2.745273 1.928164 8 N 5.648922 6.161607 2.988470 2.949831 2.510390 9 N 2.566212 5.592237 5.268500 4.211121 5.162679 10 N 9.341737 11.583677 12.151395 11.751405 12.714239 11 C 6.849798 6.447520 4.490699 4.014888 3.157440 12 C 6.913861 6.760166 3.023519 4.248924 3.759626 13 C 4.686675 6.134262 2.785629 2.416319 2.488648 14 C 3.358789 4.912938 2.985160 1.375073 1.905466 15 C 3.722808 3.689404 2.414482 2.490349 2.933852 16 C 3.610974 2.338410 3.612172 2.801588 3.141883 17 C 4.722613 1.343294 4.000710 4.125584 4.354846 18 C 5.641129 2.402633 3.561239 5.044571 5.308583 19 C 5.842377 3.593356 2.339716 4.875390 5.119925 20 C 5.122988 4.060630 1.350443 3.803940 4.058592 21 C 2.868260 4.872818 3.223095 2.398410 3.203260 22 C 1.742192 5.015502 4.636714 2.912787 3.868574 23 C 1.714118 6.006788 7.028064 4.523079 5.440774 24 C 2.542428 6.118632 6.595173 4.952323 5.915255 25 C 3.988933 7.104671 7.626829 6.409157 7.373511 26 C 4.704638 8.066810 8.975065 7.375113 8.331239 27 C 6.079883 9.115844 10.006127 8.709472 9.670468 28 C 6.765889 9.314591 9.871501 9.180167 10.144025 29 C 6.299622 8.506133 8.669950 8.433807 9.383704 30 C 4.983178 7.372743 7.464598 7.048606 7.997751 31 C 8.196351 10.557427 11.121750 10.607912 11.571204 32 H 7.362911 6.699889 5.455871 4.593851 3.651640 33 H 7.416956 7.257117 2.767101 4.940056 4.603860 34 H 3.018267 2.591062 4.493881 2.424781 2.777531 35 H 6.287441 2.659527 4.490155 6.026293 6.333251 36 H 3.733411 5.618761 2.992367 3.325659 4.054969 37 H 2.445606 6.607512 8.067374 5.293549 6.157140 38 H 4.431846 8.172007 9.332537 7.231095 8.160614 39 H 6.776291 9.927283 11.027600 9.501166 10.452620 40 H 7.123342 8.913170 8.794536 9.049403 9.978257 41 H 4.920913 6.877931 6.526395 6.601920 7.519183 42 H 5.270458 6.508567 2.253996 3.352108 3.524830 43 H 4.699554 6.960435 3.827757 2.595172 2.697313 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171853 6.618280 6.149007 0.000000 10 N 15.652368 14.222934 13.669809 7.606353 0.000000 11 C 1.355071 1.320910 2.090695 7.804240 15.387659 12 C 1.323236 2.200137 1.340132 7.186943 14.582748 13 C 3.609589 2.432439 1.452928 4.917365 12.368939 14 C 4.477739 2.869564 2.437265 3.778310 11.369751 15 C 4.908361 3.725876 3.280276 3.578717 10.916027 16 C 5.522588 4.199279 4.191008 3.980270 11.028233 17 C 6.093310 5.139332 5.117453 4.769018 11.223645 18 C 6.353742 5.807922 5.486563 5.035226 11.068863 19 C 5.624749 5.333157 4.734217 4.995160 11.290695 20 C 4.742541 4.251852 3.527619 4.469383 11.360399 21 C 5.768882 4.327086 3.756180 2.409084 9.943295 22 C 7.077001 5.392102 5.045140 1.301678 8.865117 23 C 9.189208 7.256851 7.183254 2.307304 7.754989 24 C 9.291988 7.566058 7.256608 1.377056 6.853002 25 C 10.616991 8.979101 8.586342 2.459680 5.377224 26 C 11.798335 10.040690 9.746011 3.737653 4.819711 27 C 13.030344 11.342287 10.983304 4.877213 3.497730 28 C 13.199803 11.688845 11.193532 5.074695 2.582836 29 C 12.164019 10.800232 10.207976 4.229635 3.498261 30 C 10.838733 9.426884 8.867624 2.846044 4.820450 31 C 14.556754 13.094296 12.563916 6.476158 1.147951 32 H 2.151204 2.100230 3.131404 8.553974 16.134096 33 H 2.151205 3.228117 2.128581 7.334174 14.506000 34 H 5.847308 4.195215 4.457661 4.074998 11.126743 35 H 7.381379 6.887611 6.570695 5.489122 10.807852 36 H 6.016182 4.873109 4.029888 2.575911 9.723011 37 H 10.051054 8.035669 8.076341 3.350296 7.718319 38 H 11.845866 9.956806 9.790332 4.092058 5.621447 39 H 13.941837 12.180420 11.882530 5.839451 3.482463 40 H 12.476509 11.272839 10.585918 4.862221 3.483525 41 H 10.059986 8.800932 8.147695 2.479982 5.636800 42 H 3.934421 3.308108 2.069361 4.966372 12.158183 43 H 4.156221 2.791776 2.085181 5.149943 12.499397 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480971 2.536709 0.000000 14 C 4.054123 3.612059 1.517844 0.000000 15 C 4.643508 4.112227 2.696268 1.578181 0.000000 16 C 5.018902 5.024542 3.890519 2.589607 1.476075 17 C 5.721392 5.707724 4.983718 3.826448 2.448063 18 C 6.284810 5.840083 5.305645 4.376425 2.812234 19 C 5.786346 4.939926 4.521230 3.907043 2.443108 20 C 4.862777 3.894187 3.188280 2.690080 1.467002 21 C 5.469254 4.784521 2.599291 1.466896 1.586812 22 C 6.605583 6.170881 3.887899 2.619226 2.679999 23 C 8.504973 8.403954 6.089541 4.792421 4.887694 24 C 8.791044 8.374792 6.050715 4.834433 4.713527 25 C 10.188390 9.645513 7.336086 6.189509 5.938827 26 C 11.279369 10.864683 8.501230 7.333344 7.179208 27 C 12.568877 12.057104 9.711783 8.584625 8.345028 28 C 12.871850 12.164390 9.906068 8.852004 8.464262 29 C 11.937109 11.096653 8.933545 7.938886 7.449912 30 C 10.574062 9.793541 7.604886 6.569449 6.120917 31 C 14.266542 13.500374 11.267666 10.246727 9.818045 32 H 1.080246 3.137529 4.463073 4.870407 5.410020 33 H 3.151429 1.079548 2.875785 4.061359 4.423233 34 H 5.108820 5.453858 4.159863 2.758238 2.217404 35 H 7.335380 6.886696 6.353187 5.387836 3.813732 36 H 5.941098 4.879642 2.757009 2.175029 2.211891 37 H 9.279950 9.328522 7.031284 5.733208 5.865880 38 H 11.216613 10.979216 8.586897 7.387839 7.377867 39 H 13.423181 12.993677 10.617163 9.476226 9.294334 40 H 12.357993 11.375444 9.327495 8.418900 7.829294 41 H 9.894972 8.986995 6.909687 5.948534 5.392473 42 H 4.146772 2.666850 1.086033 2.177910 2.916928 43 H 3.904176 3.176313 1.092793 2.119451 3.567893 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785139 2.390171 1.354038 0.000000 20 C 2.439427 2.727585 2.345795 1.339289 0.000000 21 C 2.639283 3.742480 4.076582 3.661236 2.644304 22 C 3.098774 4.148671 4.668462 4.602333 3.857273 23 C 4.749233 5.610031 6.343277 6.642040 6.123400 24 C 4.811027 5.547840 5.976509 6.152632 5.719879 25 C 6.043418 6.594506 6.831205 7.029890 6.759646 26 C 7.158731 7.709786 8.055895 8.351472 8.087556 27 C 8.345225 8.784314 8.996037 9.293058 9.131721 28 C 8.574884 8.895753 8.880620 9.097401 9.043909 29 C 7.678743 7.958847 7.795112 7.908578 7.886045 30 C 6.372306 6.757952 6.694544 6.785302 6.656526 31 C 9.929750 10.173855 10.073275 10.293609 10.315231 32 H 5.543456 6.167381 6.856758 6.517507 5.702845 33 H 5.510103 6.108564 5.995647 4.914353 3.918153 34 H 1.082046 2.112297 3.396595 3.867111 3.430186 35 H 3.310415 2.180539 1.088826 2.160922 3.326600 36 H 3.477909 4.396284 4.395715 3.717510 2.708411 37 H 5.579928 6.386027 7.206217 7.610437 7.134934 38 H 7.260432 7.901285 8.426921 8.776973 8.433076 39 H 9.229610 9.678367 9.960961 10.309009 10.139710 40 H 8.137541 8.313852 7.963520 8.000604 8.074743 41 H 5.782072 6.128166 5.910236 5.875412 5.766753 42 H 4.309665 5.251552 5.279785 4.283454 2.976572 43 H 4.675623 5.871681 6.293829 5.559896 4.224986 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.889194 2.423790 0.000000 24 C 3.612460 2.217089 1.367519 0.000000 25 C 4.864786 3.588821 2.539598 1.475930 0.000000 26 C 6.094278 4.721378 3.027956 2.508394 1.400687 27 C 7.279987 5.974023 4.409332 3.779558 2.421927 28 C 7.451512 6.309360 5.209183 4.270189 2.794388 29 C 6.492271 5.521694 4.950884 3.765438 2.422106 30 C 5.132590 4.136855 3.768925 2.486357 1.400123 31 C 8.829351 7.726977 6.619958 5.705059 4.229273 32 H 6.294331 7.318586 9.048172 9.453307 10.878572 33 H 5.001567 6.454922 8.791566 8.601713 9.777638 34 H 2.952970 3.062515 4.298738 4.663519 5.988335 35 H 4.927767 5.331520 6.761071 6.309898 6.976376 36 H 1.085129 2.130283 4.480418 3.913976 4.952885 37 H 4.931729 3.482768 1.080098 2.211497 2.943653 38 H 6.289320 4.841016 2.736568 2.738290 2.162887 39 H 8.220850 6.865373 5.070161 4.653104 3.404464 40 H 6.952968 6.157279 5.890322 4.632796 3.404772 41 H 4.483885 3.744110 4.036165 2.679313 2.147790 42 H 2.759059 4.154190 6.485908 6.218801 7.372211 43 H 3.083838 4.120929 6.096647 6.160500 7.452081 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788624 2.426201 1.399286 0.000000 30 C 2.413392 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453668 1.434885 2.453926 3.720035 32 H 11.912117 13.227218 13.597702 12.712495 11.340234 33 H 11.050185 12.174365 12.167277 11.030816 9.782926 34 H 6.959071 8.218555 8.622430 7.871209 6.546091 35 H 8.153986 8.973868 8.767082 7.691856 6.723817 36 H 6.256161 7.326010 7.327132 6.256739 4.968958 37 H 2.921764 4.252087 5.282710 5.304571 4.305248 38 H 1.084237 2.130913 3.384554 3.872703 3.402243 39 H 2.146558 1.083912 2.157726 3.408186 3.872200 40 H 3.872656 3.408349 2.157133 1.084037 2.147403 41 H 3.392903 3.871566 3.392107 2.144330 1.083297 42 H 8.614264 9.736361 9.782486 8.714534 7.446527 43 H 8.520814 9.748971 10.031937 9.148683 7.830788 31 32 33 34 35 31 C 0.000000 32 H 15.004835 0.000000 33 H 13.455520 4.167121 0.000000 34 H 10.008786 5.501993 6.079369 0.000000 35 H 9.869563 7.868988 6.989606 4.191375 0.000000 36 H 8.644862 6.863987 4.862420 3.962427 5.183504 37 H 6.622048 9.745021 9.770001 5.003701 7.564403 38 H 4.582548 11.781054 11.258004 6.901282 8.593813 39 H 2.675723 14.044649 13.147295 9.022478 9.925596 40 H 2.676287 13.174343 11.215929 8.453946 7.783056 41 H 4.595493 10.705529 8.910053 6.111451 5.970566 42 H 11.090855 5.195884 2.573444 4.785730 6.274769 43 H 11.396397 4.810576 3.531293 4.753244 7.328246 36 37 38 39 40 36 H 0.000000 37 H 5.552355 0.000000 38 H 6.593807 2.277439 0.000000 39 H 8.315392 4.704915 2.453487 0.000000 40 H 6.587499 6.322427 4.956706 4.303558 0.000000 41 H 4.190860 4.777789 4.296505 4.955466 2.475096 42 H 2.491857 7.491220 8.826854 10.691312 8.993434 43 H 3.229257 6.972372 8.523590 10.600371 9.605831 41 42 43 41 H 0.000000 42 H 6.653250 0.000000 43 H 7.231414 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258501 0.0643774 0.0619954 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2838775984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2497242834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1760 1308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1911 70. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464445 A.U. after 11 cycles NFock= 11 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 0.000021926 -0.000000467 -0.000017756 2 9 -0.000003601 -0.000002765 -0.000001191 3 9 0.000000990 0.000001946 -0.000000634 4 8 0.000004986 -0.000000466 -0.000005520 5 1 -0.000000031 0.000002515 0.000001302 6 7 -0.000000413 0.000001884 -0.000001043 7 7 -0.000002294 0.000004599 -0.000001313 8 7 0.000000441 0.000000727 -0.000001056 9 7 -0.000003440 -0.000007461 -0.000001277 10 7 -0.008300302 0.011923493 0.026484572 11 6 0.000000874 0.000001968 -0.000000398 12 6 0.000003683 -0.000001089 0.000000720 13 6 0.000000148 -0.000000086 0.000002975 14 6 -0.000008755 -0.000000348 -0.000005320 15 6 -0.000002866 0.000014108 0.000004313 16 6 0.000003513 -0.000000705 -0.000002085 17 6 0.000002151 0.000001699 0.000000291 18 6 -0.000002598 -0.000003235 -0.000000223 19 6 -0.000001822 0.000004543 -0.000000700 20 6 -0.000002578 -0.000007457 0.000000367 21 6 0.000009523 -0.000010438 0.000000480 22 6 -0.000002382 -0.000015375 -0.000022653 23 6 -0.000001721 0.000018603 0.000003952 24 6 -0.000004297 -0.000023165 -0.000007071 25 6 -0.000019065 0.000030143 0.000066399 26 6 0.000054068 -0.000000009 -0.000113155 27 6 0.000038535 0.000321751 0.000048311 28 6 0.000205930 -0.000292485 -0.000654072 29 6 -0.000129327 -0.000200353 0.000232792 30 6 0.000007084 -0.000087123 -0.000084975 31 6 0.008121351 -0.011672140 -0.025917848 32 1 0.000000969 0.000001408 -0.000000193 33 1 -0.000000737 0.000002337 0.000000065 34 1 0.000000343 -0.000000115 0.000003815 35 1 -0.000001948 -0.000001146 0.000000422 36 1 0.000006284 -0.000004051 -0.000000109 37 1 0.000001218 0.000002671 -0.000000197 38 1 0.000006751 -0.000010763 -0.000014415 39 1 -0.000003277 -0.000005044 0.000009318 40 1 -0.000001375 0.000008664 0.000004962 41 1 0.000002706 -0.000006741 -0.000011338 42 1 -0.000004594 0.000004516 -0.000002027 43 1 0.000003949 0.000005450 0.000001515 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484572 RMS 0.003722175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207966 RMS 0.001967020 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 -- RFO/linear search Update second derivatives using D2CorX and points 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329689 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99864 0.00000 0.00000 0.00001 0.00001 2.99865 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53089 R32 2.79173 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09516 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27726 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94932 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92395 A16 1.89048 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90539 A18 1.96294 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00360 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A26 2.02320 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16537 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A30 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08463 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16494 -0.00000 0.00000 -0.00000 -0.00000 2.16494 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12866 0.00000 0.00000 0.00001 0.00001 2.12867 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19517 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24926 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07829 A57 2.20783 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10749 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10274 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07289 0.00002 0.00000 0.00003 0.00003 2.07292 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D3 -0.00750 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D5 -0.84861 -0.00000 0.00000 -0.00000 -0.00000 -0.84861 D6 1.67864 -0.00000 0.00000 -0.00000 -0.00000 1.67864 D7 2.90054 0.00000 0.00000 0.00000 0.00000 2.90054 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13456 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84227 0.00000 0.00000 0.00000 0.00000 -0.84227 D21 -2.99671 0.00000 0.00000 0.00000 0.00000 -2.99671 D22 1.21356 0.00000 0.00000 0.00001 0.00001 1.21357 D23 2.27032 0.00000 0.00000 0.00000 0.00000 2.27032 D24 0.11588 0.00000 0.00000 0.00000 0.00000 0.11589 D25 -1.95703 0.00000 0.00000 0.00001 0.00001 -1.95702 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D30 1.17843 -0.00000 0.00000 -0.00000 -0.00000 1.17843 D31 -1.30561 -0.00000 0.00000 -0.00000 -0.00000 -1.30562 D32 -2.61155 -0.00000 0.00000 -0.00000 -0.00000 -2.61155 D33 -2.99308 -0.00000 0.00000 -0.00000 -0.00000 -2.99308 D34 0.80606 -0.00000 0.00000 -0.00000 -0.00000 0.80606 D35 -0.49987 -0.00000 0.00000 -0.00000 -0.00000 -0.49987 D36 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D37 2.90315 -0.00000 0.00000 -0.00000 -0.00000 2.90315 D38 1.59722 -0.00000 0.00000 -0.00000 -0.00000 1.59722 D39 -0.03284 0.00000 0.00000 0.00001 0.00001 -0.03284 D40 -2.58400 0.00000 0.00000 0.00001 0.00001 -2.58400 D41 2.44147 0.00000 0.00000 0.00000 0.00000 2.44148 D42 -0.10969 0.00000 0.00000 0.00001 0.00001 -0.10968 D43 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D44 2.67898 -0.00000 0.00000 -0.00000 -0.00000 2.67898 D45 -2.39984 -0.00000 0.00000 -0.00000 -0.00000 -2.39984 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87280 0.00000 0.00000 0.00000 0.00000 -2.87280 D48 0.28485 0.00000 0.00000 0.00000 0.00000 0.28486 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90599 0.00000 0.00000 0.00000 0.00000 2.90599 D51 2.31288 0.00000 0.00000 0.00000 0.00000 2.31288 D52 -0.81266 0.00000 0.00000 0.00000 0.00000 -0.81265 D53 0.01613 0.00000 0.00000 0.00000 0.00000 0.01614 D54 3.06247 0.00000 0.00000 0.00000 0.00000 3.06247 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55514 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06720 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28070 -0.00000 0.00000 -0.00000 -0.00000 2.28069 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91801 -0.00000 0.00000 -0.00000 -0.00000 2.91801 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 -0.00000 0.00000 -0.00000 -0.00000 0.48161 D70 -2.49318 -0.00000 0.00000 -0.00000 -0.00000 -2.49318 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71495 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05381 0.00001 0.00000 0.00001 0.00001 -0.05380 D76 3.07112 0.00001 0.00000 0.00001 0.00001 3.07113 D77 1.28344 0.00001 0.00000 0.00002 0.00002 1.28346 D78 -1.87481 0.00001 0.00000 0.00001 0.00001 -1.87479 D79 -2.67154 0.00001 0.00000 0.00001 0.00001 -2.67152 D80 0.45340 0.00001 0.00000 0.00001 0.00001 0.45341 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D83 -3.12264 0.00000 0.00000 0.00000 0.00000 -3.12263 D84 0.00915 0.00000 0.00000 0.00000 0.00000 0.00915 D85 -2.95829 0.00001 0.00000 0.00002 0.00002 -2.95827 D86 0.18391 0.00001 0.00000 0.00002 0.00002 0.18393 D87 0.19352 0.00001 0.00000 0.00002 0.00002 0.19354 D88 -2.94746 0.00001 0.00000 0.00002 0.00002 -2.94745 D89 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D90 0.02130 0.00000 0.00000 0.00000 0.00000 0.02130 D91 0.00878 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D92 -3.12090 0.00000 0.00000 0.00000 0.00000 -3.12090 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12516 -0.00000 0.00000 -0.00000 -0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725502 5.241789 7.313372 2 9 0 -1.079825 8.010409 3.878992 3 9 0 3.942137 9.709460 4.071874 4 8 0 3.115280 5.632490 4.850768 5 1 0 3.284016 5.417927 3.911605 6 7 0 5.204040 7.490475 0.928459 7 7 0 4.350248 6.050546 2.434837 8 7 0 4.957153 7.085995 3.062923 9 7 0 2.066906 7.504835 8.474183 10 7 0 -0.539853 9.416147 15.389206 11 6 0 4.522332 6.342093 1.158047 12 6 0 5.455157 7.931736 2.150417 13 6 0 4.961195 7.154963 4.514210 14 6 0 3.563156 6.916438 5.054990 15 6 0 2.449175 8.029845 4.954866 16 6 0 1.092808 7.556833 4.615280 17 6 0 0.153536 8.431012 4.205122 18 6 0 0.394107 9.849888 4.344286 19 6 0 1.683354 10.263388 4.327501 20 6 0 2.691577 9.393732 4.472019 21 6 0 3.118541 7.538218 6.306989 22 6 0 2.337389 6.872020 7.369283 23 6 0 1.065696 5.466000 8.879474 24 6 0 1.345496 6.720516 9.346378 25 6 0 0.942833 7.281917 10.650682 26 6 0 0.403131 6.471754 11.657688 27 6 0 0.019126 7.014052 12.873475 28 6 0 0.177174 8.386124 13.100910 29 6 0 0.721735 9.205368 12.106058 30 6 0 1.100115 8.651843 10.892946 31 6 0 -0.217116 8.952624 14.359533 32 1 0 4.143187 5.703086 0.373923 33 1 0 5.980074 8.836949 2.415894 34 1 0 0.857200 6.505318 4.713416 35 1 0 -0.447005 10.487331 4.612128 36 1 0 3.763335 8.311550 6.711593 37 1 0 0.507809 4.673854 9.356834 38 1 0 0.288569 5.404769 11.502744 39 1 0 -0.396548 6.379440 13.647663 40 1 0 0.844799 10.267551 12.284324 41 1 0 1.522104 9.280257 10.117985 42 1 0 5.361021 8.120764 4.808889 43 1 0 5.604332 6.364692 4.909233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227818 0.000000 3 F 5.948182 5.305100 0.000000 4 O 2.854566 4.919121 4.232264 0.000000 5 H 3.745933 5.075936 4.344659 0.978027 0.000000 6 N 7.610777 6.961533 4.049365 4.816590 4.108662 7 N 5.598525 5.950826 4.029156 2.745294 1.928186 8 N 5.648980 6.161623 2.988445 2.949841 2.510398 9 N 2.566207 5.592254 5.268509 4.211164 5.162718 10 N 9.368895 11.608303 12.176054 11.778571 12.741392 11 C 6.849887 6.447556 4.490676 4.014912 3.157465 12 C 6.913917 6.760189 3.023496 4.248936 3.759637 13 C 4.686710 6.134265 2.785605 2.416319 2.488645 14 C 3.358826 4.912943 2.985149 1.375072 1.905462 15 C 3.722837 3.689407 2.414481 2.490351 2.933849 16 C 3.611016 2.338414 3.612170 2.801597 3.141889 17 C 4.722652 1.343297 4.000711 4.125593 4.354852 18 C 5.641158 2.402635 3.561243 5.044577 5.308584 19 C 5.842402 3.593359 2.339719 4.875392 5.119920 20 C 5.123009 4.060632 1.350445 3.803934 4.058579 21 C 2.868267 4.872823 3.223095 2.398414 3.203260 22 C 1.742179 5.015517 4.636722 2.912811 3.868595 23 C 1.714144 6.006838 7.028078 4.523161 5.440862 24 C 2.542469 6.118685 6.595205 4.952418 5.915349 25 C 3.989026 7.104761 7.626894 6.409301 7.373653 26 C 4.704738 8.066891 8.975070 7.375247 8.331378 27 C 6.080081 9.115983 10.006170 8.709691 9.670690 28 C 6.766074 9.314773 9.871660 9.180404 10.144259 29 C 6.299790 8.506360 8.670249 8.434083 9.383979 30 C 4.983266 7.372864 7.464762 7.048781 7.997923 31 C 8.197100 10.558115 11.122415 10.608712 11.572002 32 H 7.363012 6.699933 5.455850 4.593878 3.651668 33 H 7.416998 7.257134 2.767080 4.940062 4.603867 34 H 3.018315 2.591066 4.493878 2.424793 2.777545 35 H 6.287465 2.659528 4.490159 6.026301 6.333254 36 H 3.733408 5.618765 2.992364 3.325659 4.054964 37 H 2.445621 6.607566 8.067388 5.293630 6.157231 38 H 4.431949 8.172114 9.332564 7.231247 8.160776 39 H 6.776474 9.927430 11.027646 9.501381 10.452842 40 H 7.123502 8.913387 8.794846 9.049676 9.978530 41 H 4.921021 6.878050 6.526579 6.602120 7.519380 42 H 5.270478 6.508562 2.253969 3.352106 3.524826 43 H 4.699587 6.960441 3.827732 2.595172 2.697312 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186434 1.354615 0.000000 9 N 8.171889 6.618331 6.149039 0.000000 10 N 15.678448 14.249773 13.696129 7.633207 0.000000 11 C 1.355071 1.320910 2.090697 7.804289 15.414325 12 C 1.323236 2.200135 1.340132 7.186967 14.608530 13 C 3.609592 2.432445 1.452931 4.917388 12.395161 14 C 4.477754 2.869580 2.437275 3.778339 11.396457 15 C 4.908377 3.725889 3.280283 3.578736 10.942192 16 C 5.522616 4.199303 4.191022 3.980289 11.054416 17 C 6.093335 5.139350 5.117463 4.769032 11.248778 18 C 6.353752 5.807929 5.486564 5.035234 11.092821 19 C 5.624747 5.333155 4.734210 4.995167 11.314671 20 C 4.742539 4.251845 3.527610 4.469392 11.385413 21 C 5.768897 4.327104 3.756189 2.409104 9.969812 22 C 7.077032 5.392141 5.045164 1.301698 8.892147 23 C 9.189289 7.256950 7.183320 2.307278 7.781907 24 C 9.292070 7.566161 7.256683 1.377067 6.880170 25 C 10.617109 8.979246 8.586456 2.459752 5.404342 26 C 11.798427 10.040823 9.746096 3.737661 4.845916 27 C 13.030492 11.342493 10.983452 4.877299 3.522984 28 C 13.200005 11.689080 11.193736 5.074876 2.609861 29 C 12.164318 10.800534 10.208271 4.229872 3.523506 30 C 10.838911 9.427074 8.867801 2.846178 4.846649 31 C 14.557492 13.095085 12.564663 6.476898 1.174410 32 H 2.151204 2.100230 3.131405 8.554031 16.160954 33 H 2.151205 3.228116 2.128580 7.334185 14.531062 34 H 5.847346 4.195250 4.457681 4.075020 11.153348 35 H 7.381387 6.887618 6.570696 5.489125 10.830580 36 H 6.016181 4.873115 4.029886 2.575924 9.748771 37 H 10.051141 8.035774 8.076410 3.350270 7.744447 38 H 11.845992 9.956967 9.790443 4.092058 5.646418 39 H 13.941992 12.180629 11.882679 5.839523 3.503583 40 H 12.476811 11.273141 10.586217 4.862440 3.504632 41 H 10.060187 8.801147 8.147898 2.480125 5.661794 42 H 3.934418 3.308110 2.069361 4.966381 12.183655 43 H 4.156222 2.791783 2.085181 5.149968 12.525663 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480976 2.536709 0.000000 14 C 4.054141 3.612069 1.517844 0.000000 15 C 4.643525 4.112237 2.696265 1.578180 0.000000 16 C 5.018933 5.024559 3.890519 2.589608 1.476073 17 C 5.721419 5.707739 4.983716 3.826450 2.448062 18 C 6.284822 5.840086 5.305638 4.376425 2.812235 19 C 5.786346 4.939919 4.521218 3.907041 2.443109 20 C 4.862774 3.894180 3.188265 2.690072 1.466999 21 C 5.469273 4.784529 2.599291 1.466898 1.586816 22 C 6.605623 6.170902 3.887911 2.619242 2.680012 23 C 8.505075 8.404013 6.089584 4.792468 4.887726 24 C 8.791146 8.374856 6.050774 4.834502 4.713579 25 C 10.188533 9.645612 7.336186 6.189622 5.938920 26 C 11.279499 10.864746 8.501294 7.333424 7.179259 27 C 12.569075 12.057220 9.711911 8.584776 8.345139 28 C 12.872080 12.164574 9.906262 8.852213 8.464452 29 C 11.937413 11.096946 8.933831 7.939170 7.450198 30 C 10.574251 9.793710 7.605055 6.569622 6.121082 31 C 14.267322 13.501089 11.268402 10.247489 9.818777 32 H 1.080246 3.137528 4.463078 4.870426 5.410040 33 H 3.151428 1.079548 2.875782 4.061365 4.423239 34 H 5.108863 5.453883 4.159867 2.758240 2.217400 35 H 7.335393 6.886698 6.353180 5.387837 3.813733 36 H 5.941104 4.879636 2.757001 2.175027 2.211892 37 H 9.280061 9.328585 7.031326 5.733253 5.865910 38 H 11.216776 10.979308 8.586979 7.387935 7.377936 39 H 13.423386 12.993797 10.617288 9.476373 9.294445 40 H 12.358297 11.375742 9.327786 8.419185 7.829578 41 H 9.895184 8.987188 6.909885 5.948735 5.392660 42 H 4.146772 2.666845 1.086034 2.177909 2.916920 43 H 3.904182 3.176310 1.092793 2.119451 3.567890 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412410 1.445838 0.000000 19 C 2.785140 2.390172 1.354039 0.000000 20 C 2.439423 2.727584 2.345797 1.339292 0.000000 21 C 2.639284 3.742483 4.076587 3.661241 2.644304 22 C 3.098787 4.148685 4.668474 4.602344 3.857281 23 C 4.749281 5.610071 6.343299 6.642055 6.123416 24 C 4.811088 5.547889 5.976540 6.152659 5.719912 25 C 6.043521 6.594592 6.831266 7.029947 6.759715 26 C 7.158810 7.709846 8.055912 8.351473 8.087569 27 C 8.345370 8.784429 8.996090 9.293089 9.131776 28 C 8.575082 8.895933 8.880773 9.097549 9.044073 29 C 7.679005 7.959099 7.795373 7.908860 7.886337 30 C 6.372456 6.758089 6.694677 6.785449 6.656685 31 C 9.930489 10.174553 10.073919 10.294249 10.315911 32 H 5.543492 6.167414 6.856774 6.517509 5.702844 33 H 5.510115 6.108573 5.995646 4.914344 3.918146 34 H 1.082046 2.112298 3.396595 3.867111 3.430181 35 H 3.310415 2.180538 1.088826 2.160924 3.326603 36 H 3.477908 4.396285 4.395717 3.717511 2.708409 37 H 5.579975 6.386069 7.206240 7.610452 7.134950 38 H 7.260533 7.901371 8.426965 8.776999 8.433111 39 H 9.229755 9.678488 9.961023 10.309048 10.139770 40 H 8.137797 8.314098 7.963778 8.000889 8.075040 41 H 5.782235 6.128306 5.910368 5.875563 5.766929 42 H 4.309657 5.251542 5.279769 4.283434 2.976551 43 H 4.675624 5.871681 6.293823 5.559885 4.224971 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889208 2.423793 0.000000 24 C 3.612508 2.217140 1.367515 0.000000 25 C 4.864881 3.588925 2.539651 1.475980 0.000000 26 C 6.094324 4.721439 3.028037 2.508404 1.400608 27 C 7.280101 5.974165 4.409515 3.779661 2.421941 28 C 7.451708 6.309563 5.209330 4.270333 2.794482 29 C 6.492555 5.521946 4.950963 3.765555 2.422121 30 C 5.132759 4.137006 3.768933 2.486386 1.400046 31 C 8.830098 7.727743 6.620665 5.705768 4.229932 32 H 6.294353 7.318632 9.048290 9.453422 10.878729 33 H 5.001569 6.454933 8.791602 8.601756 9.777712 34 H 2.952968 3.062525 4.298801 4.663591 5.988452 35 H 4.927772 5.331531 6.761085 6.309918 6.976421 36 H 1.085130 2.130287 4.480415 3.914004 4.952958 37 H 4.931740 3.482766 1.080095 2.211482 2.943685 38 H 6.289373 4.841073 2.736644 2.738284 2.162812 39 H 8.220957 6.865501 5.070322 4.653183 3.404454 40 H 6.953251 6.157522 5.890390 4.632891 3.404763 41 H 4.484084 3.744283 4.036184 2.679336 2.147716 42 H 2.759054 4.154194 6.485927 6.218838 7.372285 43 H 3.083835 4.120940 6.096694 6.160564 7.452188 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788403 2.425789 1.399085 0.000000 30 C 2.413174 2.788080 2.407806 1.386074 0.000000 31 C 3.720134 2.454025 1.435451 2.454276 3.720590 32 H 11.912272 13.227446 13.597947 12.712801 11.340428 33 H 11.050213 12.174435 12.167435 11.031099 9.783082 34 H 6.959182 8.218744 8.622640 7.871453 6.546234 35 H 8.153986 8.973895 8.767217 7.692098 6.723932 36 H 6.256171 7.326076 7.327311 6.257036 4.969131 37 H 2.921871 4.252306 5.282838 5.304585 4.305214 38 H 1.084246 2.131033 3.384527 3.872490 3.402052 39 H 2.146628 1.083921 2.157516 3.407781 3.871987 40 H 3.872444 3.407945 2.156920 1.084046 2.147470 41 H 3.392710 3.871351 3.392072 2.144443 1.083303 42 H 8.614288 9.736437 9.782653 8.714816 7.446685 43 H 8.520892 9.749120 10.032138 9.148961 7.830955 31 32 33 34 35 31 C 0.000000 32 H 15.005634 0.000000 33 H 13.456191 4.167121 0.000000 34 H 10.009548 5.502044 6.079387 0.000000 35 H 9.870161 7.869006 6.989603 4.191376 0.000000 36 H 8.645574 6.863996 4.862408 3.962424 5.183507 37 H 6.622718 9.745152 9.770041 5.003765 7.564417 38 H 4.583039 11.781245 11.258061 6.901414 8.593840 39 H 2.675861 14.044887 13.147369 9.022666 9.925634 40 H 2.676413 13.174648 11.216220 8.454182 7.783293 41 H 4.595973 10.705745 8.910231 6.111607 5.970667 42 H 11.091547 5.195884 2.573436 4.785727 6.274752 43 H 11.397141 4.810583 3.531286 4.753250 7.328240 36 37 38 39 40 36 H 0.000000 37 H 5.552349 0.000000 38 H 6.593823 2.277549 0.000000 39 H 8.315452 4.705115 2.453579 0.000000 40 H 6.587801 6.322437 4.956502 4.303143 0.000000 41 H 4.191064 4.777771 4.296345 4.955260 2.475180 42 H 2.491843 7.491239 8.826896 10.691387 8.993725 43 H 3.229245 6.972420 8.523683 10.600516 9.606114 41 42 43 41 H 0.000000 42 H 6.653436 0.000000 43 H 7.231611 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257684 0.0643204 0.0619428 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4125505414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3784074617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2689 593. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3310 1202. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452174 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005305 -0.000006181 0.000026900 2 9 0.000003491 -0.000000496 0.000000961 3 9 -0.000003887 0.000000012 0.000000209 4 8 0.000000537 0.000000862 0.000003293 5 1 0.000000183 -0.000000076 -0.000002390 6 7 0.000000165 0.000002268 0.000001025 7 7 -0.000004065 0.000003181 0.000000750 8 7 -0.000001749 0.000000841 0.000001039 9 7 -0.000003945 0.000011454 -0.000002399 10 7 0.009151665 -0.013151744 -0.029207915 11 6 0.000000313 0.000001201 0.000000170 12 6 0.000004431 0.000000502 -0.000000465 13 6 0.000003922 -0.000000586 0.000002505 14 6 -0.000010234 -0.000000551 -0.000013705 15 6 0.000001227 0.000004482 0.000014882 16 6 -0.000002602 -0.000002419 -0.000001356 17 6 -0.000002390 -0.000004264 -0.000002505 18 6 -0.000000634 0.000002544 0.000000182 19 6 -0.000001611 -0.000006756 -0.000001199 20 6 0.000000894 0.000009244 -0.000001273 21 6 0.000007936 -0.000003087 0.000001838 22 6 -0.000006804 0.000023779 0.000022186 23 6 -0.000005672 -0.000018265 -0.000009491 24 6 0.000010066 0.000022347 0.000009786 25 6 0.000018183 -0.000033924 -0.000074628 26 6 -0.000045644 -0.000005114 0.000129746 27 6 -0.000043142 -0.000357599 -0.000053839 28 6 -0.000227455 0.000319386 0.000721519 29 6 0.000141362 0.000218742 -0.000256381 30 6 -0.000022729 0.000096976 0.000088511 31 6 -0.008957521 0.012866957 0.028583436 32 1 0.000000957 0.000001410 -0.000000031 33 1 -0.000000683 0.000002342 -0.000000115 34 1 -0.000000838 -0.000000326 0.000001457 35 1 -0.000001155 -0.000001888 0.000001265 36 1 0.000005181 -0.000005733 0.000002658 37 1 -0.000000139 -0.000004021 -0.000000825 38 1 -0.000002228 0.000008776 0.000016403 39 1 0.000005768 0.000001814 -0.000010089 40 1 -0.000001798 -0.000011604 -0.000005227 41 1 -0.000003761 0.000006103 0.000013071 42 1 -0.000004123 0.000003762 -0.000001787 43 1 0.000003833 0.000005650 0.000001829 ------------------------------------------------------------------- Cartesian Forces: Max 0.029207915 RMS 0.004104848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313608 RMS 0.002169246 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 -- RFO/linear search Update second derivatives using D2CorX and points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329770 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99865 -0.00001 0.00000 -0.00001 -0.00001 2.99864 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53089 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79173 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94932 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92395 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A17 1.90539 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00360 A23 2.00846 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A27 2.16537 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A30 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08463 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16494 0.00000 0.00000 0.00000 0.00000 2.16494 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12867 -0.00001 0.00000 -0.00001 -0.00001 2.12866 A47 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19517 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09556 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07829 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20782 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10749 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10274 A63 2.07292 -0.00002 0.00000 -0.00003 -0.00003 2.07289 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00750 D4 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D5 -0.84861 -0.00000 0.00000 -0.00000 -0.00000 -0.84861 D6 1.67864 0.00000 0.00000 0.00000 0.00000 1.67864 D7 2.90054 -0.00000 0.00000 -0.00000 -0.00000 2.90054 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84227 0.00000 0.00000 0.00001 0.00001 -0.84226 D21 -2.99671 0.00000 0.00000 0.00001 0.00001 -2.99670 D22 1.21357 0.00000 0.00000 0.00000 0.00000 1.21357 D23 2.27032 0.00000 0.00000 0.00001 0.00001 2.27033 D24 0.11589 0.00000 0.00000 0.00001 0.00001 0.11589 D25 -1.95702 0.00000 0.00000 0.00000 0.00000 -1.95702 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D30 1.17843 -0.00000 0.00000 -0.00000 -0.00000 1.17843 D31 -1.30562 -0.00000 0.00000 -0.00000 -0.00000 -1.30562 D32 -2.61155 -0.00000 0.00000 -0.00000 -0.00000 -2.61155 D33 -2.99308 -0.00000 0.00000 -0.00000 -0.00000 -2.99308 D34 0.80606 -0.00000 0.00000 -0.00000 -0.00000 0.80606 D35 -0.49987 -0.00000 0.00000 -0.00000 -0.00000 -0.49988 D36 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D37 2.90315 -0.00000 0.00000 -0.00000 -0.00000 2.90315 D38 1.59722 -0.00000 0.00000 -0.00000 -0.00000 1.59721 D39 -0.03284 -0.00000 0.00000 -0.00000 -0.00000 -0.03284 D40 -2.58400 -0.00000 0.00000 -0.00000 -0.00000 -2.58400 D41 2.44148 0.00000 0.00000 0.00000 0.00000 2.44148 D42 -0.10968 0.00000 0.00000 0.00000 0.00000 -0.10968 D43 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D44 2.67898 -0.00000 0.00000 -0.00000 -0.00000 2.67898 D45 -2.39984 -0.00000 0.00000 -0.00000 -0.00000 -2.39984 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87280 -0.00000 0.00000 -0.00000 -0.00000 -2.87280 D48 0.28486 -0.00000 0.00000 -0.00000 -0.00000 0.28486 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90599 0.00000 0.00000 0.00000 0.00000 2.90599 D51 2.31288 0.00000 0.00000 0.00000 0.00000 2.31288 D52 -0.81265 0.00000 0.00000 0.00000 0.00000 -0.81265 D53 0.01614 -0.00000 0.00000 -0.00000 -0.00000 0.01613 D54 3.06247 -0.00000 0.00000 -0.00000 -0.00000 3.06247 D55 -2.55514 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28069 0.00000 0.00000 0.00001 0.00001 2.28070 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02933 D66 2.91801 -0.00000 0.00000 -0.00000 -0.00000 2.91801 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 0.00000 0.00000 0.00000 0.00000 0.48161 D70 -2.49318 0.00000 0.00000 0.00000 0.00000 -2.49317 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71495 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05380 0.00001 0.00000 0.00001 0.00001 -0.05379 D76 3.07113 0.00001 0.00000 0.00001 0.00001 3.07115 D77 1.28346 0.00001 0.00000 0.00001 0.00001 1.28347 D78 -1.87479 0.00001 0.00000 0.00001 0.00001 -1.87478 D79 -2.67152 0.00001 0.00000 0.00001 0.00001 -2.67151 D80 0.45341 0.00001 0.00000 0.00001 0.00001 0.45343 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D83 -3.12263 0.00000 0.00000 0.00000 0.00000 -3.12263 D84 0.00915 -0.00000 0.00000 -0.00000 -0.00000 0.00915 D85 -2.95827 0.00001 0.00000 0.00001 0.00001 -2.95827 D86 0.18393 0.00001 0.00000 0.00001 0.00001 0.18393 D87 0.19354 0.00001 0.00000 0.00001 0.00001 0.19355 D88 -2.94745 0.00001 0.00000 0.00001 0.00001 -2.94744 D89 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02130 0.00000 0.00000 0.00000 0.00000 0.02130 D91 0.00878 0.00000 0.00000 0.00000 0.00000 0.00878 D92 -3.12090 0.00000 0.00000 0.00000 0.00000 -3.12090 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12516 0.00000 0.00000 0.00000 0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044206 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725350 5.242104 7.314116 2 9 0 -1.080013 8.010528 3.879639 3 9 0 3.941957 9.709563 4.072331 4 8 0 3.115071 5.632645 4.851529 5 1 0 3.283789 5.418010 3.912377 6 7 0 5.203788 7.490296 0.929060 7 7 0 4.349994 6.050503 2.435567 8 7 0 4.956934 7.085989 3.063559 9 7 0 2.066746 7.505230 8.474785 10 7 0 -0.532595 9.406224 15.365813 11 6 0 4.522059 6.341946 1.158752 12 6 0 5.454939 7.931649 2.150978 13 6 0 4.961005 7.155066 4.514839 14 6 0 3.562969 6.916603 5.055652 15 6 0 2.448999 8.030017 4.955464 16 6 0 1.092622 7.556988 4.615929 17 6 0 0.153352 8.431145 4.205722 18 6 0 0.393935 9.850029 4.344784 19 6 0 1.683183 10.263518 4.327952 20 6 0 2.691403 9.393870 4.472517 21 6 0 3.118377 7.538477 6.307608 22 6 0 2.337228 6.872355 7.369944 23 6 0 1.065542 5.466383 8.880180 24 6 0 1.345344 6.720937 9.346992 25 6 0 0.942683 7.282393 10.651216 26 6 0 0.402967 6.472184 11.658287 27 6 0 0.018955 7.014436 12.873974 28 6 0 0.177034 8.386727 13.101283 29 6 0 0.721658 9.206077 12.106270 30 6 0 1.099989 8.652423 10.893320 31 6 0 -0.217113 8.953085 14.359370 32 1 0 4.142885 5.702886 0.374685 33 1 0 5.979880 8.836871 2.416373 34 1 0 0.857007 6.505482 4.714142 35 1 0 -0.447168 10.487496 4.612594 36 1 0 3.763182 8.311829 6.712157 37 1 0 0.507656 4.674261 9.357585 38 1 0 0.288436 5.405199 11.503381 39 1 0 -0.396708 6.379865 13.648190 40 1 0 0.844715 10.268268 12.284442 41 1 0 1.521974 9.280745 10.118289 42 1 0 5.360851 8.120883 4.809440 43 1 0 5.604136 6.364815 4.909912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227797 0.000000 3 F 5.948168 5.305095 0.000000 4 O 2.854502 4.919107 4.232274 0.000000 5 H 3.745865 5.075923 4.344675 0.978029 0.000000 6 N 7.610705 6.961516 4.049385 4.816572 4.108642 7 N 5.598438 5.950800 4.029170 2.745271 1.928162 8 N 5.648919 6.161614 2.988468 2.949831 2.510390 9 N 2.566212 5.592207 5.268500 4.211122 5.162679 10 N 9.341736 11.583602 12.151394 11.751406 12.714238 11 C 6.849799 6.447527 4.490691 4.014888 3.157439 12 C 6.913861 6.760184 3.023523 4.248926 3.759627 13 C 4.686666 6.134264 2.785628 2.416319 2.488650 14 C 3.358787 4.912938 2.985159 1.375073 1.905465 15 C 3.722817 3.689404 2.414482 2.490350 2.933852 16 C 3.610990 2.338410 3.612172 2.801589 3.141883 17 C 4.722634 1.343294 4.000710 4.125584 4.354845 18 C 5.641150 2.402633 3.561239 5.044571 5.308581 19 C 5.842393 3.593355 2.339716 4.875389 5.119921 20 C 5.122998 4.060630 1.350443 3.803940 4.058589 21 C 2.868259 4.872817 3.223098 2.398410 3.203260 22 C 1.742192 5.015496 4.636717 2.912788 3.868574 23 C 1.714118 6.006787 7.028068 4.523078 5.440774 24 C 2.542427 6.118607 6.595175 4.952323 5.915254 25 C 3.988933 7.104628 7.626829 6.409158 7.373510 26 C 4.704638 8.066790 8.975066 7.375113 8.331239 27 C 6.079882 9.115810 10.006127 8.709473 9.670468 28 C 6.765888 9.314527 9.871500 9.180168 10.144023 29 C 6.299621 8.506046 8.669948 8.433808 9.383702 30 C 4.983178 7.372663 7.464597 7.048607 7.997748 31 C 8.196350 10.557356 11.121748 10.607913 11.571203 32 H 7.362914 6.699894 5.455861 4.593851 3.651638 33 H 7.416958 7.257139 2.767113 4.940058 4.603862 34 H 3.018279 2.591062 4.493882 2.424782 2.777534 35 H 6.287464 2.659528 4.490154 6.026293 6.333249 36 H 3.733407 5.618761 2.992373 3.325659 4.054969 37 H 2.445606 6.607516 8.067379 5.293548 6.157140 38 H 4.431846 8.172015 9.332537 7.231095 8.160615 39 H 6.776291 9.927263 11.027600 9.501167 10.452620 40 H 7.123341 8.913062 8.794534 9.049404 9.978254 41 H 4.920912 6.877830 6.526393 6.601920 7.519179 42 H 5.270450 6.508566 2.253995 3.352108 3.524830 43 H 4.699538 6.960437 3.827756 2.595174 2.697318 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171855 6.618278 6.149009 0.000000 10 N 15.652371 14.222932 13.669816 7.606354 0.000000 11 C 1.355071 1.320910 2.090695 7.804239 15.387655 12 C 1.323236 2.200137 1.340132 7.186948 14.582757 13 C 3.609589 2.432440 1.452929 4.917370 12.368953 14 C 4.477741 2.869561 2.437266 3.778311 11.369753 15 C 4.908369 3.725874 3.280279 3.578706 10.916007 16 C 5.522602 4.199279 4.191014 3.980247 11.028192 17 C 6.093325 5.139330 5.117459 4.768992 11.223588 18 C 6.353754 5.807918 5.486567 5.035205 11.068808 19 C 5.624756 5.333151 4.734219 4.995147 11.290660 20 C 4.742547 4.251846 3.527621 4.469375 11.360380 21 C 5.768885 4.327083 3.756181 2.409084 9.943297 22 C 7.077004 5.392100 5.045141 1.301678 8.865117 23 C 9.189211 7.256848 7.183253 2.307304 7.754988 24 C 9.291990 7.566056 7.256609 1.377056 6.853001 25 C 10.616993 8.979098 8.586345 2.459680 5.377223 26 C 11.798337 10.040688 9.746011 3.737651 4.819711 27 C 13.030346 11.342284 10.983306 4.877212 3.497730 28 C 13.199805 11.688843 11.193537 5.074696 2.582836 29 C 12.164021 10.800230 10.207985 4.229637 3.498261 30 C 10.838735 9.426882 8.867632 2.846047 4.820450 31 C 14.556756 13.094294 12.563923 6.476159 1.147951 32 H 2.151204 2.100230 3.131404 8.553971 16.134086 33 H 2.151205 3.228117 2.128581 7.334183 14.506016 34 H 5.847324 4.195220 4.457669 4.074972 11.126698 35 H 7.381391 6.887606 6.570699 5.489098 10.807784 36 H 6.016184 4.873106 4.029888 2.575918 9.723023 37 H 10.051057 8.035667 8.076340 3.350297 7.718316 38 H 11.845867 9.956802 9.790328 4.092054 5.621448 39 H 13.941839 12.180417 11.882529 5.839449 3.482462 40 H 12.476512 11.272837 10.585931 4.862224 3.483525 41 H 10.059989 8.800930 8.147706 2.479987 5.636800 42 H 3.934420 3.308108 2.069361 4.966378 12.158200 43 H 4.156221 2.791782 2.085181 5.149951 12.499420 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480971 2.536708 0.000000 14 C 4.054123 3.612063 1.517844 0.000000 15 C 4.643510 4.112237 2.696269 1.578181 0.000000 16 C 5.018908 5.024556 3.890520 2.589607 1.476076 17 C 5.721397 5.707740 4.983719 3.826448 2.448063 18 C 6.284812 5.840097 5.305646 4.376425 2.812235 19 C 5.786344 4.939937 4.521230 3.907043 2.443107 20 C 4.862775 3.894196 3.188280 2.690079 1.467002 21 C 5.469254 4.784525 2.599289 1.466896 1.586811 22 C 6.605583 6.170885 3.887898 2.619226 2.679997 23 C 8.504973 8.403957 6.089539 4.792420 4.887695 24 C 8.791043 8.374796 6.050717 4.834434 4.713519 25 C 10.188388 9.645519 7.336092 6.189510 5.938814 26 C 11.279368 10.864685 8.501229 7.333343 7.179201 27 C 12.568876 12.057108 9.711786 8.584624 8.345018 28 C 12.871847 12.164397 9.906079 8.852006 8.464245 29 C 11.937104 11.096664 8.933563 7.938889 7.449889 30 C 10.574057 9.793551 7.604903 6.569453 6.120894 31 C 14.266539 13.500383 11.267678 10.246729 9.818027 32 H 1.080246 3.137529 4.463073 4.870406 5.410021 33 H 3.151428 1.079548 2.875784 4.061365 4.423247 34 H 5.108831 5.453874 4.159866 2.758238 2.217404 35 H 7.335382 6.886710 6.353187 5.387836 3.813732 36 H 5.941098 4.879645 2.757007 2.175029 2.211891 37 H 9.279950 9.328524 7.031280 5.733207 5.865883 38 H 11.216613 10.979213 8.586888 7.387835 7.377866 39 H 13.423180 12.993678 10.617161 9.476225 9.294327 40 H 12.357987 11.375458 9.327519 8.418906 7.829266 41 H 9.894966 8.987008 6.909710 5.948540 5.392444 42 H 4.146771 2.666849 1.086033 2.177910 2.916927 43 H 3.904180 3.176310 1.092793 2.119451 3.567893 16 17 18 19 20 16 C 0.000000 17 C 1.347088 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785139 2.390171 1.354038 0.000000 20 C 2.439427 2.727586 2.345795 1.339288 0.000000 21 C 2.639281 3.742479 4.076584 3.661238 2.644306 22 C 3.098768 4.148667 4.668460 4.602333 3.857274 23 C 4.749231 5.610032 6.343282 6.642045 6.123404 24 C 4.811009 5.547820 5.976494 6.152624 5.719874 25 C 6.043391 6.594472 6.831176 7.029873 6.759637 26 C 7.158718 7.709770 8.055883 8.351466 8.087552 27 C 8.345205 8.784288 8.996015 9.293045 9.131713 28 C 8.574848 8.895703 8.880573 9.097372 9.043893 29 C 7.678693 7.958778 7.795046 7.908536 7.886023 30 C 6.372258 6.757888 6.694482 6.785263 6.656505 31 C 9.929710 10.173801 10.073223 10.293576 10.315214 32 H 5.543460 6.167383 6.856756 6.517501 5.702840 33 H 5.510121 6.108585 5.995668 4.914372 3.918169 34 H 1.082046 2.112297 3.396594 3.867110 3.430186 35 H 3.310414 2.180539 1.088826 2.160922 3.326600 36 H 3.477908 4.396285 4.395718 3.717515 2.708415 37 H 5.579929 6.386031 7.206225 7.610445 7.134939 38 H 7.260434 7.901291 8.426930 8.776978 8.433077 39 H 9.229597 9.678352 9.960949 10.309003 10.139706 40 H 8.137481 8.313767 7.963435 8.000549 8.074714 41 H 5.782011 6.128082 5.910153 5.875358 5.766724 42 H 4.309664 5.251550 5.279783 4.283451 2.976569 43 H 4.675624 5.871682 6.293829 5.559895 4.224985 21 22 23 24 25 21 C 0.000000 22 C 1.477318 0.000000 23 C 3.889194 2.423790 0.000000 24 C 3.612461 2.217089 1.367519 0.000000 25 C 4.864787 3.588821 2.539598 1.475930 0.000000 26 C 6.094276 4.721377 3.027957 2.508393 1.400687 27 C 7.279986 5.974021 4.409332 3.779557 2.421927 28 C 7.451513 6.309359 5.209182 4.270188 2.794388 29 C 6.492275 5.521695 4.950882 3.765438 2.422106 30 C 5.132594 4.136857 3.768922 2.486357 1.400123 31 C 8.829353 7.726977 6.619957 5.705058 4.229272 32 H 6.294330 7.318586 9.048171 9.453304 10.878567 33 H 5.001574 6.454928 8.791570 8.601720 9.777648 34 H 2.952966 3.062504 4.298730 4.663496 5.988304 35 H 4.927768 5.331518 6.761077 6.309881 6.976341 36 H 1.085130 2.130284 4.480418 3.913979 4.952892 37 H 4.931730 3.482768 1.080098 2.211496 2.943652 38 H 6.289315 4.841012 2.736571 2.738290 2.162887 39 H 8.220848 6.865372 5.070162 4.653104 3.404464 40 H 6.952973 6.157281 5.890320 4.632796 3.404772 41 H 4.483892 3.744113 4.036162 2.679313 2.147790 42 H 2.759057 4.154190 6.485905 6.218804 7.372219 43 H 3.083835 4.120927 6.096641 6.160504 7.452091 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788624 2.426201 1.399286 0.000000 30 C 2.413392 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453668 1.434885 2.453926 3.720035 32 H 11.912115 13.227214 13.597694 12.712483 11.340223 33 H 11.050189 12.174371 12.167291 11.030835 9.782944 34 H 6.959053 8.218530 8.622389 7.871156 6.546040 35 H 8.153972 8.973841 8.767024 7.691774 6.723743 36 H 6.256161 7.326012 7.327142 6.256757 4.968976 37 H 2.921767 4.252087 5.282707 5.304567 4.305243 38 H 1.084237 2.130913 3.384554 3.872703 3.402243 39 H 2.146558 1.083912 2.157726 3.408186 3.872200 40 H 3.872656 3.408349 2.157133 1.084037 2.147403 41 H 3.392903 3.871566 3.392107 2.144330 1.083297 42 H 8.614263 9.736364 9.782500 8.714556 7.446548 43 H 8.520813 9.748976 10.031955 9.148712 7.830815 31 32 33 34 35 31 C 0.000000 32 H 15.004825 0.000000 33 H 13.455534 4.167121 0.000000 34 H 10.008742 5.502003 6.079386 0.000000 35 H 9.869498 7.868987 6.989627 4.191375 0.000000 36 H 8.644873 6.863986 4.862425 3.962424 5.183507 37 H 6.622045 9.745022 9.770004 5.003697 7.564413 38 H 4.582548 11.781055 11.258002 6.901279 8.593823 39 H 2.675723 14.044648 13.147298 9.022460 9.925582 40 H 2.676287 13.174329 11.215953 8.453884 7.782948 41 H 4.595493 10.705516 8.910076 6.111388 5.970465 42 H 11.090870 5.195883 2.573442 4.785730 6.274766 43 H 11.396417 4.810581 3.531286 4.753246 7.328245 36 37 38 39 40 36 H 0.000000 37 H 5.552355 0.000000 38 H 6.593798 2.277448 0.000000 39 H 8.315390 4.704918 2.453487 0.000000 40 H 6.587524 6.322422 4.956706 4.303558 0.000000 41 H 4.190888 4.777783 4.296505 4.955466 2.475096 42 H 2.491854 7.491217 8.826844 10.691311 8.993465 43 H 3.229251 6.972365 8.523576 10.600370 9.605869 41 42 43 41 H 0.000000 42 H 6.653280 0.000000 43 H 7.231451 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258508 0.0643775 0.0619954 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2843501758 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2501968511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2637 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2846 1261. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464445 A.U. after 11 cycles NFock= 11 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 0.000021877 -0.000000448 -0.000017779 2 9 -0.000003604 -0.000002765 -0.000001177 3 9 0.000000993 0.000001951 -0.000000622 4 8 0.000004958 -0.000000456 -0.000005511 5 1 -0.000000010 0.000002506 0.000001307 6 7 -0.000000407 0.000001880 -0.000001043 7 7 -0.000002237 0.000004564 -0.000001310 8 7 0.000000353 0.000000802 -0.000001059 9 7 -0.000003404 -0.000007476 -0.000001260 10 7 -0.008300580 0.011923566 0.026484447 11 6 0.000000880 0.000001965 -0.000000398 12 6 0.000003677 -0.000001086 0.000000719 13 6 0.000000160 -0.000000075 0.000002924 14 6 -0.000008665 -0.000000339 -0.000005175 15 6 -0.000002859 0.000014015 0.000004155 16 6 0.000003503 -0.000000687 -0.000002051 17 6 0.000002137 0.000001705 0.000000314 18 6 -0.000002586 -0.000003250 -0.000000206 19 6 -0.000001818 0.000004561 -0.000000681 20 6 -0.000002588 -0.000007464 0.000000371 21 6 0.000009469 -0.000010378 0.000000478 22 6 -0.000002356 -0.000015391 -0.000022646 23 6 -0.000001706 0.000018597 0.000003959 24 6 -0.000004306 -0.000023160 -0.000007075 25 6 -0.000019055 0.000030141 0.000066403 26 6 0.000054033 -0.000000003 -0.000113169 27 6 0.000038531 0.000321752 0.000048309 28 6 0.000205937 -0.000292487 -0.000654068 29 6 -0.000129323 -0.000200354 0.000232793 30 6 0.000007120 -0.000087130 -0.000084961 31 6 0.008121621 -0.011672212 -0.025917727 32 1 0.000000968 0.000001409 -0.000000193 33 1 -0.000000746 0.000002342 0.000000065 34 1 0.000000357 -0.000000122 0.000003769 35 1 -0.000001953 -0.000001140 0.000000395 36 1 0.000006240 -0.000004009 -0.000000119 37 1 0.000001226 0.000002668 -0.000000194 38 1 0.000006750 -0.000010763 -0.000014414 39 1 -0.000003279 -0.000005044 0.000009317 40 1 -0.000001373 0.000008663 0.000004963 41 1 0.000002702 -0.000006741 -0.000011339 42 1 -0.000004546 0.000004486 -0.000001995 43 1 0.000003913 0.000005406 0.000001484 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484447 RMS 0.003722175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207962 RMS 0.001967020 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 -- RFO/linear search Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329690 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99864 0.00000 0.00000 0.00001 0.00001 2.99865 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53089 R32 2.79173 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27726 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94932 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92395 A16 1.89048 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90539 A18 1.96294 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00360 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00845 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A26 2.02320 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16537 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A30 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16494 -0.00000 0.00000 -0.00000 -0.00000 2.16494 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12866 0.00000 0.00000 0.00001 0.00001 2.12866 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19517 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09556 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10212 A54 2.24926 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07829 A57 2.20782 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10749 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10274 -0.00001 0.00000 -0.00002 -0.00002 2.10273 A63 2.07289 0.00002 0.00000 0.00003 0.00003 2.07292 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D3 -0.00750 -0.00000 0.00000 -0.00000 -0.00000 -0.00750 D4 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D5 -0.84861 -0.00000 0.00000 -0.00000 -0.00000 -0.84861 D6 1.67864 -0.00000 0.00000 -0.00000 -0.00000 1.67863 D7 2.90054 0.00000 0.00000 0.00000 0.00000 2.90054 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13455 0.00000 0.00000 0.00000 0.00000 3.13456 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 -0.00000 0.00000 -0.00000 -0.00000 0.02081 D20 -0.84226 0.00000 0.00000 0.00000 0.00000 -0.84226 D21 -2.99670 0.00000 0.00000 0.00000 0.00000 -2.99670 D22 1.21357 0.00000 0.00000 0.00001 0.00001 1.21358 D23 2.27033 0.00000 0.00000 0.00000 0.00000 2.27033 D24 0.11589 0.00000 0.00000 0.00000 0.00000 0.11590 D25 -1.95702 0.00000 0.00000 0.00001 0.00001 -1.95701 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D30 1.17843 -0.00000 0.00000 -0.00000 -0.00000 1.17843 D31 -1.30562 -0.00000 0.00000 -0.00000 -0.00000 -1.30562 D32 -2.61155 -0.00000 0.00000 -0.00000 -0.00000 -2.61155 D33 -2.99308 -0.00000 0.00000 -0.00000 -0.00000 -2.99308 D34 0.80606 -0.00000 0.00000 -0.00000 -0.00000 0.80605 D35 -0.49988 -0.00000 0.00000 -0.00000 -0.00000 -0.49988 D36 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D37 2.90315 -0.00000 0.00000 -0.00000 -0.00000 2.90314 D38 1.59721 -0.00000 0.00000 -0.00000 -0.00000 1.59721 D39 -0.03284 0.00000 0.00000 0.00001 0.00001 -0.03284 D40 -2.58400 0.00000 0.00000 0.00001 0.00001 -2.58399 D41 2.44148 0.00000 0.00000 0.00000 0.00000 2.44148 D42 -0.10968 0.00000 0.00000 0.00001 0.00001 -0.10967 D43 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D44 2.67898 -0.00000 0.00000 -0.00000 -0.00000 2.67898 D45 -2.39984 -0.00000 0.00000 -0.00000 -0.00000 -2.39985 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87280 0.00000 0.00000 0.00000 0.00000 -2.87279 D48 0.28486 0.00000 0.00000 0.00000 0.00000 0.28486 D49 -0.25166 -0.00000 0.00000 -0.00000 -0.00000 -0.25166 D50 2.90599 0.00000 0.00000 0.00000 0.00000 2.90599 D51 2.31288 0.00000 0.00000 0.00000 0.00000 2.31288 D52 -0.81265 0.00000 0.00000 0.00000 0.00000 -0.81265 D53 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D54 3.06247 0.00000 0.00000 0.00000 0.00000 3.06247 D55 -2.55513 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28070 -0.00000 0.00000 -0.00000 -0.00000 2.28069 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 0.00000 0.00000 0.00000 0.00000 -0.20735 D65 -0.02933 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91801 -0.00000 0.00000 -0.00000 -0.00000 2.91801 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 -0.00000 0.00000 -0.00000 -0.00000 0.48161 D70 -2.49317 -0.00000 0.00000 -0.00000 -0.00000 -2.49317 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79694 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05379 0.00001 0.00000 0.00001 0.00001 -0.05377 D76 3.07115 0.00001 0.00000 0.00001 0.00001 3.07116 D77 1.28347 0.00001 0.00000 0.00002 0.00002 1.28348 D78 -1.87478 0.00001 0.00000 0.00001 0.00001 -1.87477 D79 -2.67151 0.00001 0.00000 0.00001 0.00001 -2.67150 D80 0.45343 0.00001 0.00000 0.00001 0.00001 0.45344 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D83 -3.12263 0.00000 0.00000 0.00000 0.00000 -3.12263 D84 0.00915 0.00000 0.00000 0.00000 0.00000 0.00915 D85 -2.95827 0.00001 0.00000 0.00002 0.00002 -2.95825 D86 0.18393 0.00001 0.00000 0.00002 0.00002 0.18395 D87 0.19355 0.00001 0.00000 0.00002 0.00002 0.19356 D88 -2.94744 0.00001 0.00000 0.00002 0.00002 -2.94742 D89 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02130 0.00000 0.00000 0.00000 0.00000 0.02130 D91 0.00878 -0.00000 0.00000 -0.00000 -0.00000 0.00878 D92 -3.12090 0.00000 0.00000 0.00000 0.00000 -3.12090 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12516 -0.00000 0.00000 -0.00000 -0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044157 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725536 5.241773 7.313384 2 9 0 -1.079824 8.010442 3.879036 3 9 0 3.942153 9.709452 4.071874 4 8 0 3.115272 5.632487 4.850760 5 1 0 3.283997 5.417930 3.911593 6 7 0 5.204031 7.490471 0.928448 7 7 0 4.350221 6.050550 2.434823 8 7 0 4.957146 7.085986 3.062911 9 7 0 2.066914 7.504830 8.474182 10 7 0 -0.539901 9.416158 15.389180 11 6 0 4.522305 6.342100 1.158034 12 6 0 5.455161 7.931723 2.150407 13 6 0 4.961196 7.154948 4.514199 14 6 0 3.563158 6.916431 5.054986 15 6 0 2.449186 8.029848 4.954878 16 6 0 1.092811 7.556847 4.615303 17 6 0 0.153543 8.431035 4.205156 18 6 0 0.394127 9.849908 4.344321 19 6 0 1.683377 10.263398 4.327525 20 6 0 2.691595 9.393734 4.472031 21 6 0 3.118559 7.538207 6.306991 22 6 0 2.337407 6.872011 7.369287 23 6 0 1.065723 5.465987 8.879482 24 6 0 1.345509 6.720509 9.346379 25 6 0 0.942834 7.281914 10.650677 26 6 0 0.403164 6.471746 11.657697 27 6 0 0.019147 7.014049 12.873479 28 6 0 0.177150 8.386129 13.100895 29 6 0 0.721679 9.205378 12.106029 30 6 0 1.100071 8.651849 10.892923 31 6 0 -0.217153 8.952633 14.359512 32 1 0 4.143147 5.703102 0.373908 33 1 0 5.980093 8.836926 2.415885 34 1 0 0.857196 6.505335 4.713441 35 1 0 -0.446977 10.487357 4.612173 36 1 0 3.763364 8.311531 6.711596 37 1 0 0.507839 4.673840 9.356845 38 1 0 0.288639 5.404755 11.502768 39 1 0 -0.396502 6.379433 13.647678 40 1 0 0.844708 10.267567 12.284280 41 1 0 1.522036 9.280267 10.117951 42 1 0 5.361029 8.120746 4.808878 43 1 0 5.604331 6.364672 4.909216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227840 0.000000 3 F 5.948188 5.305099 0.000000 4 O 2.854565 4.919121 4.232262 0.000000 5 H 3.745933 5.075935 4.344654 0.978027 0.000000 6 N 7.610781 6.961550 4.049363 4.816591 4.108663 7 N 5.598523 5.950826 4.029146 2.745292 1.928184 8 N 5.648977 6.161630 2.988443 2.949841 2.510398 9 N 2.566207 5.592224 5.268510 4.211165 5.162718 10 N 9.368894 11.608228 12.176052 11.778572 12.741390 11 C 6.849889 6.447564 4.490669 4.014912 3.157465 12 C 6.913918 6.760206 3.023499 4.248937 3.759638 13 C 4.686702 6.134267 2.785604 2.416319 2.488646 14 C 3.358824 4.912942 2.985149 1.375072 1.905462 15 C 3.722846 3.689407 2.414481 2.490352 2.933849 16 C 3.611031 2.338415 3.612170 2.801598 3.141890 17 C 4.722672 1.343297 4.000710 4.125593 4.354851 18 C 5.641179 2.402635 3.561243 5.044577 5.308581 19 C 5.842418 3.593359 2.339719 4.875391 5.119916 20 C 5.123019 4.060632 1.350445 3.803934 4.058577 21 C 2.868266 4.872822 3.223098 2.398414 3.203261 22 C 1.742179 5.015510 4.636725 2.912812 3.868595 23 C 1.714144 6.006836 7.028083 4.523160 5.440861 24 C 2.542469 6.118660 6.595206 4.952418 5.915348 25 C 3.989026 7.104718 7.626894 6.409301 7.373652 26 C 4.704738 8.066870 8.975071 7.375248 8.331378 27 C 6.080081 9.115950 10.006170 8.709692 9.670690 28 C 6.766074 9.314708 9.871659 9.180404 10.144258 29 C 6.299789 8.506273 8.670247 8.434083 9.383976 30 C 4.983265 7.372784 7.464761 7.048781 7.997920 31 C 8.197100 10.558044 11.122414 10.608713 11.572000 32 H 7.363015 6.699938 5.455840 4.593878 3.651667 33 H 7.416999 7.257156 2.767092 4.940065 4.603869 34 H 3.018328 2.591067 4.493878 2.424794 2.777548 35 H 6.287488 2.659529 4.490159 6.026301 6.333252 36 H 3.733404 5.618765 2.992370 3.325659 4.054964 37 H 2.445622 6.607569 8.067392 5.293629 6.157231 38 H 4.431949 8.172122 9.332565 7.231247 8.160777 39 H 6.776474 9.927411 11.027646 9.501382 10.452842 40 H 7.123501 8.913280 8.794844 9.049677 9.978527 41 H 4.921020 6.877949 6.526577 6.602121 7.519377 42 H 5.270470 6.508561 2.253968 3.352106 3.524826 43 H 4.699572 6.960442 3.827731 2.595174 2.697317 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186434 1.354614 0.000000 9 N 8.171891 6.618329 6.149042 0.000000 10 N 15.678450 14.249772 13.696136 7.633208 0.000000 11 C 1.355071 1.320910 2.090697 7.804288 15.414321 12 C 1.323236 2.200135 1.340132 7.186973 14.608539 13 C 3.609592 2.432446 1.452931 4.917392 12.395175 14 C 4.477757 2.869578 2.437276 3.778340 11.396460 15 C 4.908385 3.725887 3.280287 3.578725 10.942173 16 C 5.522630 4.199303 4.191028 3.980267 11.054375 17 C 6.093350 5.139348 5.117469 4.769007 11.248721 18 C 6.353764 5.807925 5.486568 5.035212 11.092766 19 C 5.624754 5.333148 4.734212 4.995154 11.314636 20 C 4.742545 4.251839 3.527612 4.469384 11.385394 21 C 5.768900 4.327102 3.756190 2.409104 9.969813 22 C 7.077036 5.392138 5.045165 1.301698 8.892147 23 C 9.189291 7.256947 7.183319 2.307278 7.781905 24 C 9.292072 7.566158 7.256684 1.377067 6.880170 25 C 10.617111 8.979244 8.586459 2.459752 5.404342 26 C 11.798428 10.040821 9.746096 3.737659 4.845916 27 C 13.030494 11.342490 10.983454 4.877298 3.522984 28 C 13.200007 11.689078 11.193741 5.074876 2.609861 29 C 12.164321 10.800532 10.208280 4.229874 3.523506 30 C 10.838914 9.427072 8.867809 2.846181 4.846649 31 C 14.557494 13.095083 12.564670 6.476898 1.174410 32 H 2.151204 2.100230 3.131405 8.554028 16.160944 33 H 2.151205 3.228116 2.128580 7.334194 14.531077 34 H 5.847362 4.195254 4.457690 4.074994 11.153303 35 H 7.381400 6.887614 6.570700 5.489101 10.830511 36 H 6.016183 4.873112 4.029885 2.575930 9.748782 37 H 10.051144 8.035771 8.076409 3.350270 7.744444 38 H 11.845992 9.956964 9.790438 4.092054 5.646418 39 H 13.941994 12.180627 11.882679 5.839521 3.503583 40 H 12.476814 11.273139 10.586229 4.862443 3.504632 41 H 10.060190 8.801145 8.147910 2.480130 5.661794 42 H 3.934417 3.308109 2.069360 4.966387 12.183672 43 H 4.156222 2.791789 2.085182 5.149976 12.525685 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480976 2.536709 0.000000 14 C 4.054141 3.612073 1.517844 0.000000 15 C 4.643528 4.112247 2.696265 1.578180 0.000000 16 C 5.018940 5.024573 3.890520 2.589608 1.476073 17 C 5.721424 5.707754 4.983717 3.826449 2.448063 18 C 6.284824 5.840100 5.305638 4.376425 2.812235 19 C 5.786344 4.939930 4.521218 3.907041 2.443109 20 C 4.862772 3.894190 3.188265 2.690072 1.466999 21 C 5.469273 4.784533 2.599289 1.466899 1.586815 22 C 6.605623 6.170906 3.887911 2.619242 2.680009 23 C 8.505075 8.404015 6.089581 4.792467 4.887726 24 C 8.791145 8.374860 6.050777 4.834502 4.713571 25 C 10.188530 9.645617 7.336193 6.189623 5.938908 26 C 11.279497 10.864748 8.501293 7.333423 7.179252 27 C 12.569074 12.057224 9.711914 8.584776 8.345129 28 C 12.872077 12.164582 9.906273 8.852215 8.464435 29 C 11.937408 11.096957 8.933849 7.939174 7.450175 30 C 10.574247 9.793721 7.605072 6.569625 6.121059 31 C 14.267319 13.501098 11.268414 10.247491 9.818759 32 H 1.080246 3.137528 4.463078 4.870425 5.410040 33 H 3.151428 1.079548 2.875782 4.061370 4.423253 34 H 5.108874 5.453899 4.159870 2.758240 2.217400 35 H 7.335395 6.886712 6.353180 5.387837 3.813733 36 H 5.941103 4.879638 2.756998 2.175027 2.211892 37 H 9.280061 9.328587 7.031323 5.733252 5.865912 38 H 11.216776 10.979306 8.586970 7.387931 7.377935 39 H 13.423385 12.993798 10.617287 9.476372 9.294438 40 H 12.358292 11.375756 9.327810 8.419191 7.829551 41 H 9.895178 8.987201 6.909908 5.948740 5.392631 42 H 4.146771 2.666844 1.086034 2.177908 2.916918 43 H 3.904185 3.176307 1.092793 2.119451 3.567889 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412410 1.445838 0.000000 19 C 2.785139 2.390171 1.354039 0.000000 20 C 2.439423 2.727584 2.345797 1.339292 0.000000 21 C 2.639282 3.742483 4.076588 3.661243 2.644306 22 C 3.098781 4.148680 4.668472 4.602345 3.857282 23 C 4.749279 5.610072 6.343303 6.642060 6.123420 24 C 4.811070 5.547869 5.976525 6.152651 5.719907 25 C 6.043494 6.594559 6.831237 7.029929 6.759705 26 C 7.158796 7.709831 8.055900 8.351466 8.087565 27 C 8.345349 8.784403 8.996068 9.293076 9.131769 28 C 8.575045 8.895883 8.880727 9.097520 9.044058 29 C 7.678956 7.959031 7.795307 7.908817 7.886315 30 C 6.372408 6.758025 6.694616 6.785409 6.656665 31 C 9.930449 10.174499 10.073868 10.294216 10.315893 32 H 5.543496 6.167416 6.856773 6.517503 5.702839 33 H 5.510133 6.108594 5.995667 4.914363 3.918162 34 H 1.082046 2.112298 3.396595 3.867111 3.430181 35 H 3.310415 2.180539 1.088826 2.160924 3.326603 36 H 3.477907 4.396286 4.395720 3.717516 2.708413 37 H 5.579977 6.386074 7.206248 7.610460 7.134955 38 H 7.260534 7.901377 8.426973 8.777005 8.433113 39 H 9.229743 9.678473 9.961011 10.309041 10.139765 40 H 8.137737 8.314012 7.963693 8.000833 8.075011 41 H 5.782174 6.128222 5.910285 5.875509 5.766901 42 H 4.309656 5.251540 5.279767 4.283432 2.976549 43 H 4.675625 5.871682 6.293823 5.559884 4.224970 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889208 2.423793 0.000000 24 C 3.612508 2.217140 1.367515 0.000000 25 C 4.864882 3.588924 2.539651 1.475980 0.000000 26 C 6.094322 4.721437 3.028038 2.508403 1.400608 27 C 7.280100 5.974164 4.409515 3.779661 2.421941 28 C 7.451710 6.309563 5.209329 4.270332 2.794481 29 C 6.492559 5.521947 4.950960 3.765555 2.422121 30 C 5.132763 4.137008 3.768931 2.486385 1.400046 31 C 8.830100 7.727743 6.620664 5.705768 4.229932 32 H 6.294352 7.318631 9.048290 9.453419 10.878724 33 H 5.001575 6.454939 8.791607 8.601763 9.777722 34 H 2.952963 3.062514 4.298793 4.663567 5.988421 35 H 4.927773 5.331529 6.761091 6.309901 6.976387 36 H 1.085130 2.130288 4.480415 3.914008 4.952965 37 H 4.931740 3.482766 1.080095 2.211482 2.943684 38 H 6.289369 4.841070 2.736647 2.738283 2.162812 39 H 8.220954 6.865500 5.070323 4.653182 3.404454 40 H 6.953257 6.157524 5.890387 4.632891 3.404763 41 H 4.484090 3.744286 4.036181 2.679336 2.147716 42 H 2.759052 4.154194 6.485925 6.218841 7.372293 43 H 3.083832 4.120938 6.096688 6.160568 7.452198 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788403 2.425789 1.399085 0.000000 30 C 2.413174 2.788080 2.407806 1.386074 0.000000 31 C 3.720134 2.454025 1.435451 2.454276 3.720590 32 H 11.912270 13.227442 13.597939 12.712790 11.340418 33 H 11.050217 12.174441 12.167448 11.031118 9.783099 34 H 6.959164 8.218719 8.622599 7.871401 6.546183 35 H 8.153973 8.973869 8.767160 7.692015 6.723858 36 H 6.256170 7.326079 7.327321 6.257053 4.969149 37 H 2.921873 4.252307 5.282835 5.304580 4.305210 38 H 1.084246 2.131033 3.384528 3.872490 3.402052 39 H 2.146628 1.083921 2.157516 3.407781 3.871987 40 H 3.872444 3.407945 2.156920 1.084046 2.147470 41 H 3.392710 3.871351 3.392072 2.144443 1.083303 42 H 8.614287 9.736440 9.782667 8.714838 7.446706 43 H 8.520891 9.749125 10.032156 9.148989 7.830982 31 32 33 34 35 31 C 0.000000 32 H 15.005625 0.000000 33 H 13.456205 4.167121 0.000000 34 H 10.009504 5.502054 6.079404 0.000000 35 H 9.870097 7.869004 6.989624 4.191375 0.000000 36 H 8.645585 6.863994 4.862412 3.962421 5.183509 37 H 6.622715 9.745152 9.770044 5.003761 7.564428 38 H 4.583039 11.781246 11.258058 6.901412 8.593851 39 H 2.675861 14.044885 13.147372 9.022649 9.925620 40 H 2.676413 13.174634 11.216244 8.454120 7.783186 41 H 4.595973 10.705732 8.910254 6.111545 5.970567 42 H 11.091562 5.195883 2.573435 4.785727 6.274750 43 H 11.397162 4.810588 3.531279 4.753252 7.328240 36 37 38 39 40 36 H 0.000000 37 H 5.552349 0.000000 38 H 6.593814 2.277558 0.000000 39 H 8.315451 4.705117 2.453580 0.000000 40 H 6.587825 6.322431 4.956502 4.303143 0.000000 41 H 4.191092 4.777765 4.296345 4.955260 2.475180 42 H 2.491840 7.491236 8.826885 10.691385 8.993755 43 H 3.229240 6.972412 8.523669 10.600515 9.606152 41 42 43 41 H 0.000000 42 H 6.653466 0.000000 43 H 7.231648 1.775686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257692 0.0643206 0.0619428 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4130222306 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3788791413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3334 1226. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452174 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005354 -0.000006162 0.000026876 2 9 0.000003487 -0.000000496 0.000000974 3 9 -0.000003884 0.000000016 0.000000220 4 8 0.000000509 0.000000872 0.000003303 5 1 0.000000203 -0.000000084 -0.000002384 6 7 0.000000171 0.000002265 0.000001025 7 7 -0.000004009 0.000003147 0.000000753 8 7 -0.000001836 0.000000914 0.000001037 9 7 -0.000003911 0.000011439 -0.000002382 10 7 0.009151973 -0.013151829 -0.029207786 11 6 0.000000319 0.000001197 0.000000171 12 6 0.000004424 0.000000506 -0.000000466 13 6 0.000003934 -0.000000575 0.000002455 14 6 -0.000010145 -0.000000541 -0.000013562 15 6 0.000001234 0.000004390 0.000014725 16 6 -0.000002612 -0.000002402 -0.000001322 17 6 -0.000002404 -0.000004259 -0.000002483 18 6 -0.000000622 0.000002530 0.000000199 19 6 -0.000001607 -0.000006738 -0.000001180 20 6 0.000000884 0.000009237 -0.000001269 21 6 0.000007883 -0.000003028 0.000001836 22 6 -0.000006779 0.000023763 0.000022192 23 6 -0.000005656 -0.000018271 -0.000009484 24 6 0.000010057 0.000022350 0.000009781 25 6 0.000018194 -0.000033927 -0.000074624 26 6 -0.000045677 -0.000005107 0.000129733 27 6 -0.000043123 -0.000357603 -0.000053832 28 6 -0.000227462 0.000319388 0.000721515 29 6 0.000141349 0.000218744 -0.000256386 30 6 -0.000022698 0.000096970 0.000088523 31 6 -0.008957825 0.012867040 0.028583309 32 1 0.000000956 0.000001411 -0.000000031 33 1 -0.000000692 0.000002348 -0.000000115 34 1 -0.000000824 -0.000000332 0.000001412 35 1 -0.000001160 -0.000001883 0.000001238 36 1 0.000005137 -0.000005692 0.000002649 37 1 -0.000000131 -0.000004025 -0.000000822 38 1 -0.000002230 0.000008776 0.000016402 39 1 0.000005765 0.000001814 -0.000010090 40 1 -0.000001795 -0.000011605 -0.000005226 41 1 -0.000003765 0.000006103 0.000013069 42 1 -0.000004076 0.000003732 -0.000001755 43 1 0.000003797 0.000005606 0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.029207786 RMS 0.004104849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313613 RMS 0.002169247 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 -- RFO/linear search Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329770 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99865 -0.00001 0.00000 -0.00001 -0.00001 2.99864 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53089 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79173 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94932 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92395 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A17 1.90539 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00360 A23 2.00846 -0.00000 0.00000 -0.00000 -0.00000 2.00846 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A27 2.16537 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A30 2.09301 0.00000 0.00000 0.00000 0.00000 2.09302 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16494 0.00000 0.00000 0.00000 0.00000 2.16494 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12866 -0.00001 0.00000 -0.00001 -0.00001 2.12866 A47 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19517 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09556 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10212 0.00001 0.00000 0.00001 0.00001 2.10213 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07829 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20782 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10749 A62 2.10273 0.00001 0.00000 0.00002 0.00002 2.10274 A63 2.07292 -0.00002 0.00000 -0.00003 -0.00003 2.07289 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D3 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D4 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D5 -0.84861 -0.00000 0.00000 -0.00000 -0.00000 -0.84861 D6 1.67863 0.00000 0.00000 0.00000 0.00000 1.67864 D7 2.90054 -0.00000 0.00000 -0.00000 -0.00000 2.90054 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84226 0.00000 0.00000 0.00001 0.00001 -0.84225 D21 -2.99670 0.00000 0.00000 0.00001 0.00001 -2.99669 D22 1.21358 0.00000 0.00000 0.00000 0.00000 1.21359 D23 2.27033 0.00000 0.00000 0.00001 0.00001 2.27034 D24 0.11590 0.00000 0.00000 0.00001 0.00001 0.11590 D25 -1.95701 0.00000 0.00000 0.00000 0.00000 -1.95701 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D30 1.17843 -0.00000 0.00000 -0.00000 -0.00000 1.17843 D31 -1.30562 -0.00000 0.00000 -0.00000 -0.00000 -1.30562 D32 -2.61155 -0.00000 0.00000 -0.00000 -0.00000 -2.61155 D33 -2.99308 -0.00000 0.00000 -0.00000 -0.00000 -2.99308 D34 0.80605 -0.00000 0.00000 -0.00000 -0.00000 0.80605 D35 -0.49988 -0.00000 0.00000 -0.00000 -0.00000 -0.49988 D36 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89599 D37 2.90314 -0.00000 0.00000 -0.00000 -0.00000 2.90314 D38 1.59721 -0.00000 0.00000 -0.00000 -0.00000 1.59721 D39 -0.03284 -0.00000 0.00000 -0.00000 -0.00000 -0.03284 D40 -2.58399 -0.00000 0.00000 -0.00000 -0.00000 -2.58399 D41 2.44148 0.00000 0.00000 0.00000 0.00000 2.44148 D42 -0.10967 0.00000 0.00000 0.00000 0.00000 -0.10967 D43 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08207 D44 2.67898 -0.00000 0.00000 -0.00000 -0.00000 2.67898 D45 -2.39985 -0.00000 0.00000 -0.00000 -0.00000 -2.39985 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87279 -0.00000 0.00000 -0.00000 -0.00000 -2.87280 D48 0.28486 -0.00000 0.00000 -0.00000 -0.00000 0.28486 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90599 0.00000 0.00000 0.00000 0.00000 2.90600 D51 2.31288 0.00000 0.00000 0.00000 0.00000 2.31288 D52 -0.81265 0.00000 0.00000 0.00000 0.00000 -0.81265 D53 0.01613 -0.00000 0.00000 -0.00000 -0.00000 0.01613 D54 3.06247 -0.00000 0.00000 -0.00000 -0.00000 3.06247 D55 -2.55513 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28069 0.00000 0.00000 0.00001 0.00001 2.28070 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91801 -0.00000 0.00000 -0.00000 -0.00000 2.91801 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 0.00000 0.00000 0.00000 0.00000 0.48161 D70 -2.49317 0.00000 0.00000 0.00000 0.00000 -2.49317 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79694 -0.00000 0.00000 -0.00000 -0.00000 2.79693 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05377 0.00001 0.00000 0.00001 0.00001 -0.05376 D76 3.07116 0.00001 0.00000 0.00001 0.00001 3.07117 D77 1.28348 0.00001 0.00000 0.00001 0.00001 1.28349 D78 -1.87477 0.00001 0.00000 0.00001 0.00001 -1.87476 D79 -2.67150 0.00001 0.00000 0.00001 0.00001 -2.67148 D80 0.45344 0.00001 0.00000 0.00001 0.00001 0.45345 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D83 -3.12263 0.00000 0.00000 0.00000 0.00000 -3.12263 D84 0.00915 -0.00000 0.00000 -0.00000 -0.00000 0.00915 D85 -2.95825 0.00001 0.00000 0.00001 0.00001 -2.95824 D86 0.18395 0.00001 0.00000 0.00001 0.00001 0.18396 D87 0.19356 0.00001 0.00000 0.00001 0.00001 0.19357 D88 -2.94742 0.00001 0.00000 0.00001 0.00001 -2.94741 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02130 0.00000 0.00000 0.00000 0.00000 0.02130 D91 0.00878 0.00000 0.00000 0.00000 0.00000 0.00879 D92 -3.12090 0.00000 0.00000 0.00000 0.00000 -3.12089 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12516 0.00000 0.00000 0.00000 0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044206 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725383 5.242088 7.314128 2 9 0 -1.080012 8.010561 3.879683 3 9 0 3.941973 9.709555 4.072332 4 8 0 3.115062 5.632643 4.851520 5 1 0 3.283771 5.418013 3.912366 6 7 0 5.203779 7.490292 0.929049 7 7 0 4.349968 6.050507 2.435553 8 7 0 4.956928 7.085979 3.063547 9 7 0 2.066754 7.505225 8.474784 10 7 0 -0.532642 9.406235 15.365787 11 6 0 4.522033 6.341953 1.158738 12 6 0 5.454943 7.931635 2.150968 13 6 0 4.961006 7.155051 4.514828 14 6 0 3.562971 6.916596 5.055647 15 6 0 2.449010 8.030019 4.955476 16 6 0 1.092626 7.557002 4.615952 17 6 0 0.153359 8.431167 4.205756 18 6 0 0.393955 9.850050 4.344819 19 6 0 1.683206 10.263528 4.327976 20 6 0 2.691421 9.393872 4.472529 21 6 0 3.118395 7.538467 6.307611 22 6 0 2.337246 6.872346 7.369947 23 6 0 1.065569 5.466370 8.880188 24 6 0 1.345356 6.720930 9.346993 25 6 0 0.942684 7.282390 10.651212 26 6 0 0.403000 6.472177 11.658296 27 6 0 0.018976 7.014433 12.873978 28 6 0 0.177010 8.386731 13.101268 29 6 0 0.721602 9.206087 12.106241 30 6 0 1.099946 8.652429 10.893296 31 6 0 -0.217150 8.953093 14.359349 32 1 0 4.142845 5.702902 0.374671 33 1 0 5.979899 8.836848 2.416365 34 1 0 0.857003 6.505499 4.714167 35 1 0 -0.447141 10.487523 4.612638 36 1 0 3.763210 8.311810 6.712159 37 1 0 0.507686 4.674247 9.357596 38 1 0 0.288506 5.405186 11.503405 39 1 0 -0.396661 6.379858 13.648204 40 1 0 0.844624 10.268284 12.284398 41 1 0 1.521907 9.280755 10.118255 42 1 0 5.360859 8.120865 4.809429 43 1 0 5.604135 6.364796 4.909895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227819 0.000000 3 F 5.948174 5.305095 0.000000 4 O 2.854501 4.919107 4.232272 0.000000 5 H 3.745865 5.075921 4.344670 0.978029 0.000000 6 N 7.610709 6.961534 4.049383 4.816573 4.108643 7 N 5.598435 5.950799 4.029161 2.745269 1.928160 8 N 5.648916 6.161621 2.988466 2.949831 2.510391 9 N 2.566213 5.592177 5.268501 4.211123 5.162678 10 N 9.341735 11.583527 12.151392 11.751407 12.714236 11 C 6.849801 6.447535 4.490684 4.014888 3.157439 12 C 6.913862 6.760201 3.023526 4.248928 3.759629 13 C 4.686658 6.134265 2.785627 2.416320 2.488651 14 C 3.358785 4.912937 2.985159 1.375073 1.905465 15 C 3.722826 3.689405 2.414482 2.490351 2.933851 16 C 3.611006 2.338411 3.612172 2.801589 3.141883 17 C 4.722654 1.343294 4.000709 4.125583 4.354843 18 C 5.641171 2.402633 3.561239 5.044571 5.308578 19 C 5.842409 3.593355 2.339715 4.875388 5.119918 20 C 5.123009 4.060631 1.350443 3.803939 4.058586 21 C 2.868259 4.872815 3.223101 2.398411 3.203260 22 C 1.742192 5.015489 4.636720 2.912788 3.868574 23 C 1.714118 6.006785 7.028072 4.523078 5.440773 24 C 2.542427 6.118582 6.595177 4.952323 5.915253 25 C 3.988932 7.104585 7.626829 6.409159 7.373509 26 C 4.704638 8.066770 8.975066 7.375114 8.331239 27 C 6.079882 9.115777 10.006127 8.709473 9.670467 28 C 6.765887 9.314463 9.871499 9.180168 10.144022 29 C 6.299620 8.505959 8.669947 8.433809 9.383699 30 C 4.983177 7.372583 7.464596 7.048607 7.997746 31 C 8.196349 10.557286 11.121747 10.607913 11.571201 32 H 7.362916 6.699899 5.455851 4.593850 3.651637 33 H 7.416959 7.257162 2.767126 4.940061 4.603864 34 H 3.018292 2.591062 4.493882 2.424784 2.777537 35 H 6.287487 2.659528 4.490154 6.026293 6.333247 36 H 3.733403 5.618761 2.992380 3.325659 4.054968 37 H 2.445607 6.607519 8.067383 5.293548 6.157139 38 H 4.431846 8.172022 9.332538 7.231094 8.160616 39 H 6.776291 9.927243 11.027600 9.501167 10.452621 40 H 7.123340 8.912955 8.794532 9.049405 9.978251 41 H 4.920910 6.877728 6.526391 6.601921 7.519176 42 H 5.270442 6.508565 2.253993 3.352108 3.524831 43 H 4.699523 6.960438 3.827755 2.595176 2.697323 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354615 0.000000 9 N 8.171858 6.618276 6.149012 0.000000 10 N 15.652373 14.222931 13.669823 7.606354 0.000000 11 C 1.355071 1.320910 2.090695 7.804237 15.387651 12 C 1.323236 2.200137 1.340132 7.186953 14.582766 13 C 3.609589 2.432441 1.452929 4.917375 12.368966 14 C 4.477744 2.869559 2.437267 3.778312 11.369755 15 C 4.908378 3.725872 3.280283 3.578694 10.915988 16 C 5.522615 4.199279 4.191021 3.980225 11.028151 17 C 6.093340 5.139328 5.117465 4.768967 11.223531 18 C 6.353766 5.807914 5.486571 5.035183 11.068753 19 C 5.624764 5.333144 4.734221 4.995133 11.290625 20 C 4.742553 4.251840 3.527622 4.469366 11.360361 21 C 5.768889 4.327081 3.756181 2.409085 9.943299 22 C 7.077008 5.392098 5.045141 1.301678 8.865118 23 C 9.189214 7.256846 7.183252 2.307304 7.754986 24 C 9.291993 7.566053 7.256611 1.377056 6.853001 25 C 10.616996 8.979096 8.586348 2.459680 5.377223 26 C 11.798338 10.040685 9.746011 3.737649 4.819711 27 C 13.030347 11.342282 10.983307 4.877210 3.497730 28 C 13.199807 11.688841 11.193543 5.074696 2.582836 29 C 12.164024 10.800228 10.207994 4.229639 3.498261 30 C 10.838738 9.426880 8.867640 2.846050 4.820450 31 C 14.556758 13.094292 12.563929 6.476159 1.147951 32 H 2.151204 2.100230 3.131404 8.553967 16.134077 33 H 2.151205 3.228117 2.128581 7.334192 14.506031 34 H 5.847341 4.195224 4.457678 4.074946 11.126653 35 H 7.381403 6.887602 6.570703 5.489074 10.807715 36 H 6.016186 4.873103 4.029887 2.575925 9.723034 37 H 10.051059 8.035664 8.076339 3.350297 7.718313 38 H 11.845867 9.956799 9.790323 4.092050 5.621448 39 H 13.941840 12.180415 11.882528 5.839447 3.482462 40 H 12.476515 11.272836 10.585943 4.862227 3.483526 41 H 10.059992 8.800928 8.147718 2.479992 5.636800 42 H 3.934418 3.308107 2.069360 4.966384 12.158217 43 H 4.156220 2.791788 2.085182 5.149958 12.499442 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480972 2.536708 0.000000 14 C 4.054123 3.612066 1.517844 0.000000 15 C 4.643513 4.112247 2.696269 1.578181 0.000000 16 C 5.018915 5.024570 3.890522 2.589606 1.476076 17 C 5.721402 5.707755 4.983721 3.826447 2.448063 18 C 6.284813 5.840110 5.305646 4.376425 2.812235 19 C 5.786342 4.939947 4.521229 3.907042 2.443107 20 C 4.862773 3.894205 3.188279 2.690079 1.467002 21 C 5.469254 4.784529 2.599288 1.466896 1.586811 22 C 6.605583 6.170889 3.887898 2.619226 2.679994 23 C 8.504973 8.403959 6.089536 4.792419 4.887695 24 C 8.791042 8.374801 6.050720 4.834434 4.713511 25 C 10.188386 9.645524 7.336098 6.189511 5.938802 26 C 11.279367 10.864687 8.501228 7.333342 7.179194 27 C 12.568874 12.057111 9.711788 8.584624 8.345008 28 C 12.871843 12.164405 9.906090 8.852008 8.464227 29 C 11.937100 11.096675 8.933580 7.938893 7.449866 30 C 10.574053 9.793561 7.604919 6.569457 6.120872 31 C 14.266535 13.500391 11.267691 10.246731 9.818008 32 H 1.080246 3.137528 4.463074 4.870405 5.410021 33 H 3.151428 1.079548 2.875783 4.061370 4.423261 34 H 5.108842 5.453889 4.159868 2.758238 2.217404 35 H 7.335384 6.886724 6.353187 5.387836 3.813732 36 H 5.941097 4.879647 2.757004 2.175029 2.211891 37 H 9.279951 9.328526 7.031277 5.733206 5.865885 38 H 11.216613 10.979211 8.586879 7.387831 7.377865 39 H 13.423179 12.993680 10.617160 9.476223 9.294321 40 H 12.357982 11.375472 9.327542 8.418911 7.829239 41 H 9.894961 8.987021 6.909733 5.948545 5.392415 42 H 4.146770 2.666847 1.086033 2.177910 2.916925 43 H 3.904183 3.176307 1.092793 2.119451 3.567893 16 17 18 19 20 16 C 0.000000 17 C 1.347088 0.000000 18 C 2.412409 1.445839 0.000000 19 C 2.785138 2.390171 1.354037 0.000000 20 C 2.439427 2.727586 2.345796 1.339288 0.000000 21 C 2.639279 3.742479 4.076585 3.661240 2.644308 22 C 3.098762 4.148662 4.668458 4.602334 3.857274 23 C 4.749230 5.610032 6.343286 6.642050 6.123407 24 C 4.810992 5.547801 5.976479 6.152616 5.719870 25 C 6.043364 6.594439 6.831147 7.029855 6.759627 26 C 7.158704 7.709755 8.055872 8.351459 8.087548 27 C 8.345184 8.784263 8.995993 9.293032 9.131705 28 C 8.574811 8.895654 8.880527 9.097343 9.043878 29 C 7.678644 7.958710 7.794980 7.908494 7.886001 30 C 6.372211 6.757824 6.694422 6.785224 6.656484 31 C 9.929671 10.173747 10.073172 10.293543 10.315196 32 H 5.543464 6.167385 6.856755 6.517496 5.702836 33 H 5.510139 6.108606 5.995689 4.914391 3.918186 34 H 1.082047 2.112297 3.396594 3.867110 3.430186 35 H 3.310414 2.180539 1.088826 2.160922 3.326600 36 H 3.477907 4.396286 4.395721 3.717519 2.708419 37 H 5.579930 6.386036 7.206234 7.610452 7.134945 38 H 7.260436 7.901298 8.426938 8.776984 8.433079 39 H 9.229584 9.678338 9.960938 10.308996 10.139701 40 H 8.137421 8.313682 7.963350 8.000494 8.074686 41 H 5.781950 6.127998 5.910071 5.875303 5.766696 42 H 4.309663 5.251549 5.279781 4.283449 2.976567 43 H 4.675625 5.871683 6.293829 5.559894 4.224984 21 22 23 24 25 21 C 0.000000 22 C 1.477318 0.000000 23 C 3.889194 2.423790 0.000000 24 C 3.612461 2.217089 1.367519 0.000000 25 C 4.864787 3.588821 2.539597 1.475930 0.000000 26 C 6.094274 4.721375 3.027958 2.508393 1.400687 27 C 7.279985 5.974020 4.409333 3.779557 2.421927 28 C 7.451514 6.309359 5.209180 4.270188 2.794387 29 C 6.492279 5.521696 4.950880 3.765438 2.422106 30 C 5.132598 4.136858 3.768920 2.486357 1.400123 31 C 8.829355 7.726977 6.619955 5.705058 4.229272 32 H 6.294329 7.318585 9.048171 9.453301 10.878562 33 H 5.001580 6.454934 8.791574 8.601727 9.777657 34 H 2.952961 3.062493 4.298723 4.663473 5.988272 35 H 4.927769 5.331516 6.761083 6.309864 6.976307 36 H 1.085130 2.130285 4.480418 3.913983 4.952899 37 H 4.931730 3.482768 1.080098 2.211496 2.943650 38 H 6.289310 4.841008 2.736574 2.738289 2.162886 39 H 8.220845 6.865370 5.070163 4.653103 3.404464 40 H 6.952979 6.157284 5.890317 4.632796 3.404772 41 H 4.483899 3.744116 4.036159 2.679313 2.147790 42 H 2.759055 4.154190 6.485903 6.218808 7.372227 43 H 3.083831 4.120925 6.096636 6.160508 7.452101 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788625 2.426201 1.399286 0.000000 30 C 2.413392 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453668 1.434885 2.453926 3.720035 32 H 11.912113 13.227210 13.597686 12.712472 11.340213 33 H 11.050194 12.174378 12.167304 11.030854 9.782961 34 H 6.959035 8.218505 8.622348 7.871103 6.545989 35 H 8.153959 8.973815 8.766967 7.691691 6.723668 36 H 6.256160 7.326014 7.327152 6.256775 4.968995 37 H 2.921769 4.252088 5.282704 5.304562 4.305239 38 H 1.084237 2.130914 3.384555 3.872703 3.402243 39 H 2.146559 1.083912 2.157726 3.408186 3.872200 40 H 3.872656 3.408349 2.157133 1.084037 2.147403 41 H 3.392903 3.871566 3.392107 2.144330 1.083297 42 H 8.614263 9.736368 9.782513 8.714579 7.446569 43 H 8.520812 9.748981 10.031973 9.148740 7.830841 31 32 33 34 35 31 C 0.000000 32 H 15.004816 0.000000 33 H 13.455549 4.167121 0.000000 34 H 10.008699 5.502013 6.079404 0.000000 35 H 9.869434 7.868986 6.989648 4.191374 0.000000 36 H 8.644884 6.863985 4.862430 3.962420 5.183509 37 H 6.622042 9.745022 9.770008 5.003692 7.564423 38 H 4.582548 11.781056 11.258000 6.901277 8.593834 39 H 2.675723 14.044646 13.147302 9.022443 9.925569 40 H 2.676287 13.174315 11.215977 8.453822 7.782841 41 H 4.595493 10.705502 8.910099 6.111326 5.970364 42 H 11.090886 5.195882 2.573441 4.785730 6.274764 43 H 11.396438 4.810586 3.531280 4.753248 7.328245 36 37 38 39 40 36 H 0.000000 37 H 5.552354 0.000000 38 H 6.593790 2.277456 0.000000 39 H 8.315389 4.704920 2.453488 0.000000 40 H 6.587547 6.322416 4.956706 4.303558 0.000000 41 H 4.190917 4.777778 4.296504 4.955467 2.475096 42 H 2.491852 7.491214 8.826833 10.691309 8.993495 43 H 3.229245 6.972358 8.523563 10.600369 9.605907 41 42 43 41 H 0.000000 42 H 6.653310 0.000000 43 H 7.231487 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258516 0.0643777 0.0619954 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2848214852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2506681508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3456 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3247 242. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464445 A.U. after 11 cycles NFock= 11 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 0.000021828 -0.000000429 -0.000017802 2 9 -0.000003608 -0.000002764 -0.000001164 3 9 0.000000996 0.000001955 -0.000000610 4 8 0.000004930 -0.000000447 -0.000005501 5 1 0.000000009 0.000002498 0.000001313 6 7 -0.000000401 0.000001877 -0.000001043 7 7 -0.000002182 0.000004530 -0.000001307 8 7 0.000000267 0.000000874 -0.000001062 9 7 -0.000003369 -0.000007491 -0.000001243 10 7 -0.008300857 0.011923640 0.026484323 11 6 0.000000886 0.000001961 -0.000000398 12 6 0.000003669 -0.000001082 0.000000718 13 6 0.000000171 -0.000000063 0.000002875 14 6 -0.000008576 -0.000000330 -0.000005034 15 6 -0.000002852 0.000013924 0.000004000 16 6 0.000003494 -0.000000670 -0.000002017 17 6 0.000002124 0.000001711 0.000000335 18 6 -0.000002574 -0.000003264 -0.000000189 19 6 -0.000001813 0.000004579 -0.000000662 20 6 -0.000002597 -0.000007471 0.000000375 21 6 0.000009416 -0.000010319 0.000000476 22 6 -0.000002331 -0.000015407 -0.000022639 23 6 -0.000001690 0.000018592 0.000003966 24 6 -0.000004315 -0.000023156 -0.000007079 25 6 -0.000019046 0.000030138 0.000066406 26 6 0.000053999 0.000000004 -0.000113182 27 6 0.000038527 0.000321752 0.000048307 28 6 0.000205944 -0.000292488 -0.000654064 29 6 -0.000129320 -0.000200354 0.000232794 30 6 0.000007155 -0.000087137 -0.000084947 31 6 0.008121891 -0.011672284 -0.025917606 32 1 0.000000966 0.000001410 -0.000000193 33 1 -0.000000755 0.000002347 0.000000065 34 1 0.000000370 -0.000000129 0.000003725 35 1 -0.000001958 -0.000001134 0.000000368 36 1 0.000006197 -0.000003968 -0.000000128 37 1 0.000001233 0.000002664 -0.000000192 38 1 0.000006749 -0.000010763 -0.000014414 39 1 -0.000003281 -0.000005044 0.000009316 40 1 -0.000001371 0.000008662 0.000004964 41 1 0.000002698 -0.000006740 -0.000011341 42 1 -0.000004499 0.000004457 -0.000001963 43 1 0.000003877 0.000005361 0.000001455 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484323 RMS 0.003722174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207958 RMS 0.001967020 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 -- RFO/linear search Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329690 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99864 0.00000 0.00000 0.00001 0.00001 2.99864 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53089 R32 2.79173 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27726 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94932 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92395 A16 1.89048 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90539 A18 1.96294 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00360 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00846 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A26 2.02320 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16537 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A30 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16494 -0.00000 0.00000 -0.00000 -0.00000 2.16494 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12866 0.00000 0.00000 0.00001 0.00001 2.12866 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A48 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19517 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09556 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10213 -0.00001 0.00000 -0.00001 -0.00001 2.10213 A54 2.24926 -0.00001 0.00000 -0.00002 -0.00002 2.24925 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07829 A57 2.20782 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10749 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10274 -0.00001 0.00000 -0.00002 -0.00002 2.10272 A63 2.07289 0.00002 0.00000 0.00003 0.00003 2.07292 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D3 -0.00750 -0.00000 0.00000 -0.00000 -0.00000 -0.00750 D4 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D5 -0.84861 -0.00000 0.00000 -0.00000 -0.00000 -0.84861 D6 1.67864 -0.00000 0.00000 -0.00000 -0.00000 1.67863 D7 2.90054 0.00000 0.00000 0.00000 0.00000 2.90054 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13456 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 -0.00000 0.00000 -0.00000 -0.00000 0.02081 D20 -0.84225 0.00000 0.00000 0.00000 0.00000 -0.84225 D21 -2.99669 0.00000 0.00000 0.00000 0.00000 -2.99669 D22 1.21359 0.00000 0.00000 0.00001 0.00001 1.21359 D23 2.27034 0.00000 0.00000 0.00000 0.00000 2.27034 D24 0.11590 0.00000 0.00000 0.00000 0.00000 0.11591 D25 -1.95701 0.00000 0.00000 0.00001 0.00001 -1.95700 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13036 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D30 1.17843 -0.00000 0.00000 -0.00000 -0.00000 1.17843 D31 -1.30562 -0.00000 0.00000 -0.00000 -0.00000 -1.30562 D32 -2.61155 -0.00000 0.00000 -0.00000 -0.00000 -2.61155 D33 -2.99308 -0.00000 0.00000 -0.00000 -0.00000 -2.99309 D34 0.80605 -0.00000 0.00000 -0.00000 -0.00000 0.80605 D35 -0.49988 -0.00000 0.00000 -0.00000 -0.00000 -0.49988 D36 -0.89599 -0.00000 0.00000 -0.00000 -0.00000 -0.89600 D37 2.90314 -0.00000 0.00000 -0.00000 -0.00000 2.90314 D38 1.59721 -0.00000 0.00000 -0.00000 -0.00000 1.59721 D39 -0.03284 0.00000 0.00000 0.00001 0.00001 -0.03283 D40 -2.58399 0.00000 0.00000 0.00001 0.00001 -2.58399 D41 2.44148 0.00000 0.00000 0.00000 0.00000 2.44149 D42 -0.10967 0.00000 0.00000 0.00001 0.00001 -0.10967 D43 0.08207 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D44 2.67898 -0.00000 0.00000 -0.00000 -0.00000 2.67898 D45 -2.39985 -0.00000 0.00000 -0.00000 -0.00000 -2.39985 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87280 0.00000 0.00000 0.00000 0.00000 -2.87279 D48 0.28486 0.00000 0.00000 0.00000 0.00000 0.28486 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90600 0.00000 0.00000 0.00000 0.00000 2.90600 D51 2.31288 0.00000 0.00000 0.00000 0.00000 2.31288 D52 -0.81265 0.00000 0.00000 0.00000 0.00000 -0.81264 D53 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D54 3.06247 0.00000 0.00000 0.00000 0.00000 3.06247 D55 -2.55513 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 0.00000 0.00000 0.00000 0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28070 -0.00000 0.00000 -0.00000 -0.00000 2.28070 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 0.00000 0.00000 0.00000 0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91801 -0.00000 0.00000 -0.00000 -0.00000 2.91801 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 -0.00000 0.00000 -0.00000 -0.00000 0.48161 D70 -2.49317 -0.00000 0.00000 -0.00000 -0.00000 -2.49317 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79693 -0.00000 0.00000 -0.00000 -0.00000 2.79693 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05376 0.00001 0.00000 0.00001 0.00001 -0.05375 D76 3.07117 0.00001 0.00000 0.00001 0.00001 3.07118 D77 1.28349 0.00001 0.00000 0.00002 0.00002 1.28351 D78 -1.87476 0.00001 0.00000 0.00001 0.00001 -1.87475 D79 -2.67148 0.00001 0.00000 0.00001 0.00001 -2.67147 D80 0.45345 0.00001 0.00000 0.00001 0.00001 0.45346 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D83 -3.12263 0.00000 0.00000 0.00000 0.00000 -3.12263 D84 0.00915 0.00000 0.00000 0.00000 0.00000 0.00915 D85 -2.95824 0.00001 0.00000 0.00002 0.00002 -2.95822 D86 0.18396 0.00001 0.00000 0.00002 0.00002 0.18398 D87 0.19357 0.00001 0.00000 0.00002 0.00002 0.19359 D88 -2.94741 0.00001 0.00000 0.00002 0.00002 -2.94739 D89 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02130 0.00000 0.00000 0.00000 0.00000 0.02130 D91 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D92 -3.12089 0.00000 0.00000 0.00000 0.00000 -3.12089 D93 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12516 -0.00000 0.00000 -0.00000 -0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044156 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725569 5.241758 7.313395 2 9 0 -1.079824 8.010476 3.879081 3 9 0 3.942169 9.709444 4.071874 4 8 0 3.115264 5.632484 4.850751 5 1 0 3.283979 5.417933 3.911582 6 7 0 5.204023 7.490468 0.928437 7 7 0 4.350195 6.050554 2.434809 8 7 0 4.957140 7.085977 3.062899 9 7 0 2.066922 7.504825 8.474180 10 7 0 -0.539949 9.416170 15.389154 11 6 0 4.522279 6.342106 1.158020 12 6 0 5.455164 7.931710 2.150397 13 6 0 4.961197 7.154934 4.514187 14 6 0 3.563161 6.916424 5.054982 15 6 0 2.449197 8.029851 4.954890 16 6 0 1.092815 7.556862 4.615327 17 6 0 0.153550 8.431058 4.205189 18 6 0 0.394146 9.849929 4.344356 19 6 0 1.683400 10.263408 4.327548 20 6 0 2.691612 9.393735 4.472044 21 6 0 3.118577 7.538197 6.306994 22 6 0 2.337425 6.872002 7.369291 23 6 0 1.065749 5.465975 8.879490 24 6 0 1.345521 6.720503 9.346380 25 6 0 0.942835 7.281912 10.650673 26 6 0 0.403198 6.471739 11.657706 27 6 0 0.019168 7.014045 12.873483 28 6 0 0.177126 8.386133 13.100879 29 6 0 0.721623 9.205387 12.105999 30 6 0 1.100028 8.651855 10.892899 31 6 0 -0.217190 8.952641 14.359490 32 1 0 4.143106 5.703119 0.373894 33 1 0 5.980113 8.836903 2.415877 34 1 0 0.857191 6.505351 4.713466 35 1 0 -0.446950 10.487384 4.612218 36 1 0 3.763392 8.311512 6.711598 37 1 0 0.507870 4.673827 9.356856 38 1 0 0.288709 5.404742 11.502792 39 1 0 -0.396455 6.379426 13.647692 40 1 0 0.844618 10.267583 12.284236 41 1 0 1.521969 9.280276 10.117917 42 1 0 5.361038 8.120729 4.808867 43 1 0 5.604329 6.364653 4.909199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227862 0.000000 3 F 5.948193 5.305099 0.000000 4 O 2.854564 4.919120 4.232260 0.000000 5 H 3.745933 5.075934 4.344649 0.978027 0.000000 6 N 7.610784 6.961568 4.049362 4.816593 4.108664 7 N 5.598520 5.950825 4.029138 2.745290 1.928182 8 N 5.648974 6.161637 2.988441 2.949841 2.510398 9 N 2.566207 5.592194 5.268510 4.211166 5.162718 10 N 9.368893 11.608154 12.176051 11.778573 12.741389 11 C 6.849890 6.447571 4.490661 4.014912 3.157465 12 C 6.913919 6.760223 3.023503 4.248939 3.759640 13 C 4.686694 6.134268 2.785603 2.416319 2.488648 14 C 3.358822 4.912942 2.985148 1.375072 1.905461 15 C 3.722855 3.689407 2.414481 2.490352 2.933849 16 C 3.611047 2.338415 3.612170 2.801598 3.141890 17 C 4.722692 1.343297 4.000710 4.125592 4.354849 18 C 5.641199 2.402635 3.561243 5.044577 5.308579 19 C 5.842434 3.593359 2.339719 4.875390 5.119913 20 C 5.123030 4.060633 1.350445 3.803933 4.058574 21 C 2.868266 4.872821 3.223101 2.398415 3.203261 22 C 1.742179 5.015504 4.636727 2.912812 3.868596 23 C 1.714144 6.006835 7.028086 4.523160 5.440861 24 C 2.542469 6.118635 6.595208 4.952419 5.915348 25 C 3.989025 7.104676 7.626894 6.409302 7.373651 26 C 4.704738 8.066850 8.975071 7.375248 8.331377 27 C 6.080081 9.115916 10.006170 8.709692 9.670689 28 C 6.766073 9.314645 9.871658 9.180405 10.144256 29 C 6.299788 8.506187 8.670246 8.434084 9.383974 30 C 4.983264 7.372705 7.464760 7.048782 7.997918 31 C 8.197099 10.557973 11.122413 10.608714 11.571998 32 H 7.363017 6.699942 5.455830 4.593877 3.651666 33 H 7.417000 7.257179 2.767104 4.940068 4.603871 34 H 3.018341 2.591067 4.493878 2.424796 2.777552 35 H 6.287511 2.659529 4.490159 6.026302 6.333250 36 H 3.733400 5.618764 2.992377 3.325659 4.054964 37 H 2.445622 6.607573 8.067397 5.293629 6.157230 38 H 4.431949 8.172130 9.332565 7.231246 8.160777 39 H 6.776474 9.927391 11.027646 9.501382 10.452843 40 H 7.123500 8.913173 8.794841 9.049678 9.978524 41 H 4.921019 6.877848 6.526575 6.602121 7.519373 42 H 5.270462 6.508560 2.253966 3.352106 3.524826 43 H 4.699557 6.960444 3.827730 2.595175 2.697322 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186434 1.354614 0.000000 9 N 8.171894 6.618327 6.149045 0.000000 10 N 15.678452 14.249770 13.696143 7.633209 0.000000 11 C 1.355071 1.320910 2.090697 7.804287 15.414317 12 C 1.323236 2.200135 1.340132 7.186978 14.608548 13 C 3.609592 2.432446 1.452931 4.917397 12.395188 14 C 4.477759 2.869575 2.437277 3.778341 11.396462 15 C 4.908393 3.725885 3.280290 3.578713 10.942154 16 C 5.522643 4.199303 4.191034 3.980244 11.054334 17 C 6.093365 5.139346 5.117474 4.768982 11.248664 18 C 6.353776 5.807921 5.486572 5.035191 11.092712 19 C 5.624762 5.333142 4.734214 4.995140 11.314601 20 C 4.742551 4.251834 3.527613 4.469375 11.385376 21 C 5.768903 4.327099 3.756191 2.409105 9.969815 22 C 7.077039 5.392136 5.045166 1.301698 8.892147 23 C 9.189294 7.256944 7.183318 2.307278 7.781904 24 C 9.292074 7.566156 7.256686 1.377067 6.880170 25 C 10.617113 8.979241 8.586463 2.459752 5.404341 26 C 11.798430 10.040818 9.746095 3.737657 4.845916 27 C 13.030496 11.342488 10.983455 4.877297 3.522984 28 C 13.200009 11.689076 11.193747 5.074876 2.609861 29 C 12.164323 10.800530 10.208289 4.229876 3.523506 30 C 10.838916 9.427070 8.867817 2.846184 4.846649 31 C 14.557496 13.095081 12.564676 6.476898 1.174410 32 H 2.151204 2.100230 3.131405 8.554024 16.160934 33 H 2.151205 3.228116 2.128580 7.334203 14.531093 34 H 5.847379 4.195259 4.457698 4.074968 11.153258 35 H 7.381412 6.887610 6.570703 5.489077 10.830443 36 H 6.016185 4.873110 4.029885 2.575937 9.748794 37 H 10.051147 8.035769 8.076407 3.350270 7.744441 38 H 11.845993 9.956960 9.790433 4.092051 5.646418 39 H 13.941995 12.180624 11.882678 5.839519 3.503583 40 H 12.476817 11.273138 10.586241 4.862446 3.504632 41 H 10.060193 8.801143 8.147921 2.480135 5.661794 42 H 3.934415 3.308109 2.069360 4.966392 12.183689 43 H 4.156221 2.791795 2.085183 5.149983 12.525708 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480976 2.536708 0.000000 14 C 4.054141 3.612076 1.517844 0.000000 15 C 4.643530 4.112257 2.696265 1.578181 0.000000 16 C 5.018946 5.024587 3.890521 2.589607 1.476073 17 C 5.721429 5.707770 4.983718 3.826449 2.448063 18 C 6.284826 5.840113 5.305638 4.376425 2.812236 19 C 5.786342 4.939941 4.521217 3.907040 2.443109 20 C 4.862770 3.894199 3.188264 2.690072 1.466999 21 C 5.469273 4.784537 2.599288 1.466899 1.586814 22 C 6.605623 6.170910 3.887910 2.619242 2.680007 23 C 8.505075 8.404017 6.089579 4.792466 4.887727 24 C 8.791144 8.374865 6.050779 4.834502 4.713563 25 C 10.188528 9.645623 7.336199 6.189624 5.938895 26 C 11.279496 10.864750 8.501292 7.333422 7.179245 27 C 12.569072 12.057227 9.711916 8.584775 8.345119 28 C 12.872073 12.164589 9.906284 8.852216 8.464418 29 C 11.937404 11.096967 8.933866 7.939178 7.450152 30 C 10.574243 9.793731 7.605088 6.569629 6.121037 31 C 14.267315 13.501106 11.268427 10.247493 9.818741 32 H 1.080246 3.137528 4.463079 4.870424 5.410041 33 H 3.151428 1.079548 2.875781 4.061375 4.423267 34 H 5.108885 5.453914 4.159872 2.758239 2.217400 35 H 7.335397 6.886725 6.353180 5.387837 3.813733 36 H 5.941102 4.879641 2.756996 2.175026 2.211892 37 H 9.280061 9.328589 7.031319 5.733251 5.865914 38 H 11.216776 10.979304 8.586961 7.387927 7.377935 39 H 13.423384 12.993800 10.617286 9.476371 9.294431 40 H 12.358286 11.375770 9.327833 8.419196 7.829523 41 H 9.895173 8.987215 6.909932 5.948745 5.392602 42 H 4.146770 2.666843 1.086034 2.177908 2.916916 43 H 3.904188 3.176304 1.092793 2.119451 3.567889 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412410 1.445838 0.000000 19 C 2.785139 2.390171 1.354039 0.000000 20 C 2.439423 2.727585 2.345797 1.339291 0.000000 21 C 2.639280 3.742482 4.076589 3.661245 2.644308 22 C 3.098775 4.148675 4.668470 4.602345 3.857282 23 C 4.749277 5.610073 6.343308 6.642065 6.123424 24 C 4.811052 5.547850 5.976510 6.152643 5.719903 25 C 6.043467 6.594525 6.831209 7.029912 6.759695 26 C 7.158783 7.709816 8.055889 8.351460 8.087561 27 C 8.345329 8.784378 8.996047 9.293063 9.131761 28 C 8.575009 8.895834 8.880681 9.097491 9.044042 29 C 7.678906 7.958963 7.795242 7.908775 7.886292 30 C 6.372361 6.757961 6.694555 6.785371 6.656644 31 C 9.930410 10.174445 10.073817 10.294183 10.315876 32 H 5.543500 6.167418 6.856771 6.517498 5.702835 33 H 5.510151 6.108615 5.995688 4.914381 3.918178 34 H 1.082046 2.112298 3.396595 3.867110 3.430182 35 H 3.310415 2.180539 1.088826 2.160924 3.326603 36 H 3.477906 4.396286 4.395723 3.717520 2.708417 37 H 5.579978 6.386078 7.206256 7.610468 7.134960 38 H 7.260536 7.901383 8.426981 8.777011 8.433115 39 H 9.229730 9.678459 9.961000 10.309035 10.139761 40 H 8.137677 8.313928 7.963609 8.000778 8.074983 41 H 5.782113 6.128139 5.910203 5.875455 5.766872 42 H 4.309655 5.251539 5.279765 4.283429 2.976547 43 H 4.675626 5.871682 6.293823 5.559883 4.224969 21 22 23 24 25 21 C 0.000000 22 C 1.477325 0.000000 23 C 3.889208 2.423793 0.000000 24 C 3.612508 2.217139 1.367515 0.000000 25 C 4.864882 3.588924 2.539650 1.475980 0.000000 26 C 6.094320 4.721435 3.028039 2.508403 1.400608 27 C 7.280099 5.974163 4.409516 3.779661 2.421941 28 C 7.451711 6.309563 5.209328 4.270332 2.794481 29 C 6.492563 5.521948 4.950958 3.765555 2.422121 30 C 5.132767 4.137009 3.768929 2.486385 1.400046 31 C 8.830101 7.727743 6.620663 5.705768 4.229932 32 H 6.294351 7.318631 9.048289 9.453415 10.878719 33 H 5.001581 6.454945 8.791611 8.601771 9.777731 34 H 2.952959 3.062504 4.298786 4.663544 5.988389 35 H 4.927774 5.331527 6.761096 6.309884 6.976352 36 H 1.085130 2.130289 4.480415 3.914012 4.952972 37 H 4.931740 3.482766 1.080095 2.211482 2.943682 38 H 6.289364 4.841066 2.736650 2.738282 2.162812 39 H 8.220952 6.865498 5.070324 4.653182 3.404454 40 H 6.953263 6.157527 5.890385 4.632891 3.404763 41 H 4.484097 3.744289 4.036178 2.679336 2.147716 42 H 2.759050 4.154193 6.485923 6.218845 7.372301 43 H 3.083829 4.120936 6.096683 6.160572 7.452208 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788403 2.425789 1.399085 0.000000 30 C 2.413174 2.788080 2.407806 1.386074 0.000000 31 C 3.720134 2.454025 1.435451 2.454276 3.720590 32 H 11.912267 13.227438 13.597931 12.712779 11.340408 33 H 11.050221 12.174448 12.167461 11.031136 9.783116 34 H 6.959146 8.218693 8.622559 7.871348 6.546132 35 H 8.153959 8.973842 8.767103 7.691933 6.723783 36 H 6.256169 7.326081 7.327331 6.257071 4.969167 37 H 2.921876 4.252307 5.282833 5.304576 4.305205 38 H 1.084246 2.131033 3.384528 3.872490 3.402051 39 H 2.146628 1.083921 2.157516 3.407781 3.871987 40 H 3.872444 3.407945 2.156920 1.084046 2.147470 41 H 3.392710 3.871351 3.392073 2.144443 1.083303 42 H 8.614287 9.736444 9.782680 8.714860 7.446727 43 H 8.520891 9.749130 10.032174 9.149018 7.831008 31 32 33 34 35 31 C 0.000000 32 H 15.005616 0.000000 33 H 13.456220 4.167121 0.000000 34 H 10.009461 5.502064 6.079422 0.000000 35 H 9.870033 7.869003 6.989645 4.191374 0.000000 36 H 8.645597 6.863993 4.862417 3.962417 5.183512 37 H 6.622712 9.745152 9.770047 5.003756 7.564438 38 H 4.583039 11.781247 11.258056 6.901410 8.593861 39 H 2.675860 14.044883 13.147376 9.022632 9.925607 40 H 2.676413 13.174620 11.216268 8.454058 7.783079 41 H 4.595973 10.705718 8.910277 6.111483 5.970466 42 H 11.091578 5.195882 2.573434 4.785727 6.274747 43 H 11.397182 4.810592 3.531273 4.753254 7.328239 36 37 38 39 40 36 H 0.000000 37 H 5.552348 0.000000 38 H 6.593806 2.277567 0.000000 39 H 8.315449 4.705120 2.453581 0.000000 40 H 6.587849 6.322426 4.956502 4.303143 0.000000 41 H 4.191120 4.777760 4.296344 4.955260 2.475181 42 H 2.491837 7.491233 8.826875 10.691384 8.993785 43 H 3.229234 6.972405 8.523656 10.600514 9.606190 41 42 43 41 H 0.000000 42 H 6.653496 0.000000 43 H 7.231684 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257700 0.0643208 0.0619428 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4134926873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3793495883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000087 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3334 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2251 2160. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452174 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005403 -0.000006143 0.000026853 2 9 0.000003483 -0.000000495 0.000000987 3 9 -0.000003881 0.000000020 0.000000232 4 8 0.000000482 0.000000880 0.000003313 5 1 0.000000222 -0.000000093 -0.000002378 6 7 0.000000176 0.000002261 0.000001025 7 7 -0.000003955 0.000003113 0.000000757 8 7 -0.000001920 0.000000985 0.000001034 9 7 -0.000003877 0.000011424 -0.000002366 10 7 0.009152280 -0.013151914 -0.029207657 11 6 0.000000325 0.000001193 0.000000171 12 6 0.000004417 0.000000509 -0.000000467 13 6 0.000003945 -0.000000563 0.000002406 14 6 -0.000010057 -0.000000531 -0.000013423 15 6 0.000001241 0.000004300 0.000014572 16 6 -0.000002621 -0.000002384 -0.000001289 17 6 -0.000002417 -0.000004253 -0.000002461 18 6 -0.000000610 0.000002516 0.000000215 19 6 -0.000001602 -0.000006720 -0.000001161 20 6 0.000000875 0.000009230 -0.000001265 21 6 0.000007830 -0.000002969 0.000001834 22 6 -0.000006753 0.000023747 0.000022198 23 6 -0.000005640 -0.000018277 -0.000009476 24 6 0.000010048 0.000022354 0.000009776 25 6 0.000018203 -0.000033930 -0.000074619 26 6 -0.000045710 -0.000005101 0.000129719 27 6 -0.000043106 -0.000357606 -0.000053824 28 6 -0.000227469 0.000319390 0.000721512 29 6 0.000141336 0.000218746 -0.000256390 30 6 -0.000022668 0.000096965 0.000088534 31 6 -0.008958126 0.012867123 0.028583183 32 1 0.000000955 0.000001412 -0.000000031 33 1 -0.000000702 0.000002353 -0.000000115 34 1 -0.000000811 -0.000000339 0.000001369 35 1 -0.000001164 -0.000001877 0.000001211 36 1 0.000005094 -0.000005651 0.000002639 37 1 -0.000000124 -0.000004028 -0.000000819 38 1 -0.000002232 0.000008776 0.000016402 39 1 0.000005763 0.000001814 -0.000010091 40 1 -0.000001793 -0.000011605 -0.000005225 41 1 -0.000003769 0.000006104 0.000013068 42 1 -0.000004029 0.000003703 -0.000001724 43 1 0.000003761 0.000005562 0.000001770 ------------------------------------------------------------------- Cartesian Forces: Max 0.029207657 RMS 0.004104850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313618 RMS 0.002169247 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 -- RFO/linear search Update second derivatives using D2CorX and points 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329769 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99864 -0.00001 0.00000 -0.00001 -0.00001 2.99864 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53089 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79173 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94932 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92395 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A17 1.90539 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00360 A23 2.00846 -0.00000 0.00000 -0.00000 -0.00000 2.00846 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A27 2.16537 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07644 A30 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16494 0.00000 0.00000 0.00000 0.00000 2.16494 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12866 -0.00001 0.00000 -0.00001 -0.00001 2.12865 A47 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94708 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19517 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09556 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10213 0.00001 0.00000 0.00001 0.00001 2.10214 A54 2.24925 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07829 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20782 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10749 A62 2.10272 0.00001 0.00000 0.00002 0.00002 2.10274 A63 2.07292 -0.00002 0.00000 -0.00003 -0.00003 2.07289 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13230 D3 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D4 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D5 -0.84861 -0.00000 0.00000 -0.00000 -0.00000 -0.84862 D6 1.67863 0.00000 0.00000 0.00000 0.00000 1.67864 D7 2.90054 -0.00000 0.00000 -0.00000 -0.00000 2.90054 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84225 0.00000 0.00000 0.00001 0.00001 -0.84224 D21 -2.99669 0.00000 0.00000 0.00001 0.00001 -2.99668 D22 1.21359 0.00000 0.00000 0.00000 0.00000 1.21360 D23 2.27034 0.00000 0.00000 0.00001 0.00001 2.27035 D24 0.11591 0.00000 0.00000 0.00001 0.00001 0.11591 D25 -1.95700 0.00000 0.00000 0.00000 0.00000 -1.95699 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13036 0.00000 0.00000 0.00000 0.00000 -3.13035 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D30 1.17843 -0.00000 0.00000 -0.00000 -0.00000 1.17843 D31 -1.30562 -0.00000 0.00000 -0.00000 -0.00000 -1.30563 D32 -2.61155 -0.00000 0.00000 -0.00000 -0.00000 -2.61156 D33 -2.99309 -0.00000 0.00000 -0.00000 -0.00000 -2.99309 D34 0.80605 -0.00000 0.00000 -0.00000 -0.00000 0.80604 D35 -0.49988 -0.00000 0.00000 -0.00000 -0.00000 -0.49988 D36 -0.89600 -0.00000 0.00000 -0.00000 -0.00000 -0.89600 D37 2.90314 -0.00000 0.00000 -0.00000 -0.00000 2.90313 D38 1.59721 -0.00000 0.00000 -0.00000 -0.00000 1.59721 D39 -0.03283 -0.00000 0.00000 -0.00000 -0.00000 -0.03284 D40 -2.58399 -0.00000 0.00000 -0.00000 -0.00000 -2.58399 D41 2.44149 0.00000 0.00000 0.00000 0.00000 2.44149 D42 -0.10967 0.00000 0.00000 0.00000 0.00000 -0.10966 D43 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D44 2.67898 -0.00000 0.00000 -0.00000 -0.00000 2.67898 D45 -2.39985 -0.00000 0.00000 -0.00000 -0.00000 -2.39985 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87279 -0.00000 0.00000 -0.00000 -0.00000 -2.87279 D48 0.28486 -0.00000 0.00000 -0.00000 -0.00000 0.28486 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90600 0.00000 0.00000 0.00000 0.00000 2.90600 D51 2.31288 0.00000 0.00000 0.00000 0.00000 2.31289 D52 -0.81264 0.00000 0.00000 0.00000 0.00000 -0.81264 D53 0.01613 -0.00000 0.00000 -0.00000 -0.00000 0.01613 D54 3.06247 -0.00000 0.00000 -0.00000 -0.00000 3.06246 D55 -2.55513 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28070 0.00000 0.00000 0.00001 0.00001 2.28070 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91801 -0.00000 0.00000 -0.00000 -0.00000 2.91801 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 0.00000 0.00000 0.00000 0.00000 0.48161 D70 -2.49317 0.00000 0.00000 0.00000 0.00000 -2.49317 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79693 -0.00000 0.00000 -0.00000 -0.00000 2.79693 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05375 0.00001 0.00000 0.00001 0.00001 -0.05373 D76 3.07118 0.00001 0.00000 0.00001 0.00001 3.07120 D77 1.28351 0.00001 0.00000 0.00001 0.00001 1.28352 D78 -1.87475 0.00001 0.00000 0.00001 0.00001 -1.87474 D79 -2.67147 0.00001 0.00000 0.00001 0.00001 -2.67146 D80 0.45346 0.00001 0.00000 0.00001 0.00001 0.45347 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D83 -3.12263 0.00000 0.00000 0.00000 0.00000 -3.12263 D84 0.00915 -0.00000 0.00000 -0.00000 -0.00000 0.00915 D85 -2.95822 0.00001 0.00000 0.00001 0.00001 -2.95821 D86 0.18398 0.00001 0.00000 0.00001 0.00001 0.18398 D87 0.19359 0.00001 0.00000 0.00001 0.00001 0.19360 D88 -2.94739 0.00001 0.00000 0.00001 0.00001 -2.94738 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02130 0.00000 0.00000 0.00000 0.00000 0.02130 D91 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D92 -3.12089 0.00000 0.00000 0.00000 0.00000 -3.12089 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12516 0.00000 0.00000 0.00000 0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044206 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725416 5.242073 7.314139 2 9 0 -1.080012 8.010595 3.879727 3 9 0 3.941989 9.709547 4.072332 4 8 0 3.115054 5.632640 4.851512 5 1 0 3.283752 5.418015 3.912354 6 7 0 5.203770 7.490289 0.929038 7 7 0 4.349942 6.050510 2.435539 8 7 0 4.956921 7.085970 3.063536 9 7 0 2.066761 7.505221 8.474782 10 7 0 -0.532690 9.406246 15.365761 11 6 0 4.522006 6.341959 1.158725 12 6 0 5.454946 7.931622 2.150958 13 6 0 4.961008 7.155037 4.514816 14 6 0 3.562974 6.916588 5.055643 15 6 0 2.449021 8.030022 4.955488 16 6 0 1.092630 7.557017 4.615975 17 6 0 0.153366 8.431190 4.205789 18 6 0 0.393974 9.850070 4.344853 19 6 0 1.683229 10.263538 4.327999 20 6 0 2.691438 9.393874 4.472542 21 6 0 3.118412 7.538456 6.307614 22 6 0 2.337264 6.872336 7.369951 23 6 0 1.065595 5.466358 8.880196 24 6 0 1.345369 6.720923 9.346994 25 6 0 0.942685 7.282388 10.651207 26 6 0 0.403034 6.472169 11.658306 27 6 0 0.018997 7.014429 12.873982 28 6 0 0.176986 8.386736 13.101252 29 6 0 0.721546 9.206096 12.106212 30 6 0 1.099903 8.652435 10.893273 31 6 0 -0.217187 8.953101 14.359327 32 1 0 4.142805 5.702918 0.374656 33 1 0 5.979918 8.836825 2.416356 34 1 0 0.856998 6.505515 4.714192 35 1 0 -0.447113 10.487549 4.612683 36 1 0 3.763238 8.311791 6.712161 37 1 0 0.507717 4.674233 9.357607 38 1 0 0.288576 5.405173 11.503429 39 1 0 -0.396615 6.379851 13.648219 40 1 0 0.844533 10.268300 12.284354 41 1 0 1.521840 9.280764 10.118221 42 1 0 5.360868 8.120847 4.809419 43 1 0 5.604133 6.364777 4.909879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227841 0.000000 3 F 5.948179 5.305095 0.000000 4 O 2.854500 4.919106 4.232271 0.000000 5 H 3.745865 5.075920 4.344665 0.978029 0.000000 6 N 7.610712 6.961551 4.049382 4.816575 4.108645 7 N 5.598432 5.950799 4.029152 2.745267 1.928158 8 N 5.648912 6.161628 2.988463 2.949831 2.510391 9 N 2.566213 5.592148 5.268501 4.211124 5.162678 10 N 9.341735 11.583453 12.151391 11.751407 12.714234 11 C 6.849802 6.447542 4.490676 4.014888 3.157439 12 C 6.913863 6.760218 3.023530 4.248930 3.759630 13 C 4.686650 6.134267 2.785626 2.416320 2.488652 14 C 3.358783 4.912936 2.985159 1.375073 1.905465 15 C 3.722835 3.689405 2.414482 2.490351 2.933851 16 C 3.611021 2.338411 3.612172 2.801589 3.141883 17 C 4.722674 1.343294 4.000709 4.125583 4.354841 18 C 5.641191 2.402633 3.561239 5.044570 5.308576 19 C 5.842424 3.593355 2.339715 4.875387 5.119914 20 C 5.123019 4.060631 1.350443 3.803938 4.058583 21 C 2.868259 4.872814 3.223104 2.398412 3.203260 22 C 1.742192 5.015483 4.636723 2.912789 3.868574 23 C 1.714118 6.006784 7.028076 4.523077 5.440773 24 C 2.542427 6.118556 6.595178 4.952324 5.915253 25 C 3.988932 7.104543 7.626830 6.409159 7.373508 26 C 4.704638 8.066750 8.975067 7.375114 8.331239 27 C 6.079882 9.115743 10.006127 8.709474 9.670467 28 C 6.765886 9.314399 9.871498 9.180169 10.144020 29 C 6.299619 8.505873 8.669945 8.433809 9.383697 30 C 4.983176 7.372504 7.464595 7.048608 7.997743 31 C 8.196348 10.557215 11.121746 10.607914 11.571199 32 H 7.362919 6.699903 5.455842 4.593849 3.651636 33 H 7.416961 7.257184 2.767138 4.940064 4.603866 34 H 3.018304 2.591062 4.493882 2.424785 2.777541 35 H 6.287509 2.659528 4.490154 6.026294 6.333245 36 H 3.733399 5.618761 2.992386 3.325659 4.054968 37 H 2.445607 6.607522 8.067388 5.293547 6.157139 38 H 4.431846 8.172030 9.332538 7.231094 8.160616 39 H 6.776291 9.927224 11.027601 9.501168 10.452621 40 H 7.123339 8.912848 8.794530 9.049406 9.978248 41 H 4.920909 6.877628 6.526389 6.601921 7.519172 42 H 5.270434 6.508564 2.253992 3.352108 3.524831 43 H 4.699508 6.960440 3.827754 2.595177 2.697328 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354614 0.000000 9 N 8.171860 6.618274 6.149015 0.000000 10 N 15.652375 14.222929 13.669831 7.606355 0.000000 11 C 1.355071 1.320910 2.090696 7.804236 15.387647 12 C 1.323236 2.200137 1.340132 7.186958 14.582775 13 C 3.609589 2.432442 1.452929 4.917380 12.368980 14 C 4.477746 2.869557 2.437267 3.778313 11.369758 15 C 4.908386 3.725870 3.280287 3.578683 10.915969 16 C 5.522629 4.199279 4.191027 3.980202 11.028110 17 C 6.093355 5.139326 5.117470 4.768942 11.223475 18 C 6.353778 5.807910 5.486575 5.035162 11.068699 19 C 5.624771 5.333138 4.734222 4.995120 11.290591 20 C 4.742559 4.251834 3.527624 4.469358 11.360343 21 C 5.768892 4.327079 3.756182 2.409086 9.943300 22 C 7.077011 5.392095 5.045142 1.301678 8.865118 23 C 9.189216 7.256843 7.183251 2.307305 7.754985 24 C 9.291995 7.566051 7.256612 1.377056 6.853001 25 C 10.616998 8.979094 8.586352 2.459680 5.377223 26 C 11.798340 10.040682 9.746010 3.737647 4.819711 27 C 13.030349 11.342280 10.983309 4.877209 3.497730 28 C 13.199809 11.688838 11.193548 5.074696 2.582836 29 C 12.164026 10.800226 10.208003 4.229641 3.498261 30 C 10.838740 9.426878 8.867649 2.846052 4.820450 31 C 14.556760 13.094290 12.563936 6.476160 1.147951 32 H 2.151204 2.100230 3.131404 8.553964 16.134067 33 H 2.151205 3.228117 2.128581 7.334200 14.506047 34 H 5.847358 4.195229 4.457686 4.074921 11.126608 35 H 7.381415 6.887598 6.570707 5.489049 10.807647 36 H 6.016188 4.873101 4.029887 2.575931 9.723046 37 H 10.051062 8.035661 8.076337 3.350297 7.718310 38 H 11.845867 9.956795 9.790318 4.092046 5.621448 39 H 13.941841 12.180412 11.882528 5.839445 3.482462 40 H 12.476518 11.272834 10.585955 4.862230 3.483526 41 H 10.059995 8.800926 8.147729 2.479997 5.636800 42 H 3.934417 3.308107 2.069360 4.966390 12.158234 43 H 4.156219 2.791794 2.085182 5.149966 12.499465 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480972 2.536708 0.000000 14 C 4.054123 3.612070 1.517844 0.000000 15 C 4.643515 4.112257 2.696269 1.578182 0.000000 16 C 5.018921 5.024584 3.890523 2.589606 1.476076 17 C 5.721407 5.707771 4.983722 3.826447 2.448063 18 C 6.284815 5.840124 5.305646 4.376425 2.812235 19 C 5.786340 4.939958 4.521229 3.907042 2.443107 20 C 4.862771 3.894214 3.188279 2.690079 1.467002 21 C 5.469254 4.784533 2.599287 1.466896 1.586810 22 C 6.605583 6.170893 3.887897 2.619226 2.679992 23 C 8.504973 8.403962 6.089533 4.792418 4.887696 24 C 8.791041 8.374805 6.050722 4.834434 4.713503 25 C 10.188384 9.645530 7.336104 6.189512 5.938790 26 C 11.279365 10.864690 8.501228 7.333340 7.179187 27 C 12.568872 12.057115 9.711791 8.584624 8.344998 28 C 12.871840 12.164412 9.906100 8.852009 8.464210 29 C 11.937096 11.096686 8.933598 7.938897 7.449844 30 C 10.574049 9.793571 7.604935 6.569460 6.120850 31 C 14.266531 13.500400 11.267703 10.246733 9.817990 32 H 1.080246 3.137528 4.463074 4.870404 5.410022 33 H 3.151428 1.079548 2.875782 4.061375 4.423275 34 H 5.108853 5.453904 4.159870 2.758237 2.217404 35 H 7.335386 6.886738 6.353187 5.387836 3.813731 36 H 5.941096 4.879650 2.757002 2.175029 2.211891 37 H 9.279951 9.328528 7.031273 5.733205 5.865887 38 H 11.216612 10.979209 8.586870 7.387828 7.377864 39 H 13.423178 12.993682 10.617159 9.476222 9.294314 40 H 12.357976 11.375486 9.327566 8.418916 7.829211 41 H 9.894955 8.987034 6.909757 5.948550 5.392386 42 H 4.146769 2.666846 1.086033 2.177909 2.916923 43 H 3.904187 3.176304 1.092793 2.119451 3.567892 16 17 18 19 20 16 C 0.000000 17 C 1.347088 0.000000 18 C 2.412409 1.445839 0.000000 19 C 2.785138 2.390170 1.354037 0.000000 20 C 2.439427 2.727586 2.345796 1.339288 0.000000 21 C 2.639277 3.742478 4.076586 3.661242 2.644309 22 C 3.098756 4.148657 4.668457 4.602334 3.857275 23 C 4.749228 5.610033 6.343291 6.642055 6.123411 24 C 4.810974 5.547781 5.976464 6.152607 5.719865 25 C 6.043338 6.594406 6.831118 7.029838 6.759617 26 C 7.158691 7.709740 8.055860 8.351453 8.087543 27 C 8.345164 8.784237 8.995971 9.293018 9.131697 28 C 8.574775 8.895605 8.880481 9.097314 9.043862 29 C 7.678594 7.958642 7.794915 7.908452 7.885978 30 C 6.372163 6.757760 6.694361 6.785185 6.656463 31 C 9.929631 10.173693 10.073121 10.293511 10.315179 32 H 5.543468 6.167387 6.856753 6.517490 5.702831 33 H 5.510156 6.108627 5.995710 4.914410 3.918202 34 H 1.082047 2.112297 3.396594 3.867110 3.430187 35 H 3.310414 2.180539 1.088826 2.160922 3.326600 36 H 3.477906 4.396286 4.395724 3.717523 2.708423 37 H 5.579931 6.386040 7.206242 7.610460 7.134950 38 H 7.260437 7.901304 8.426946 8.776990 8.433081 39 H 9.229572 9.678323 9.960927 10.308989 10.139697 40 H 8.137361 8.313597 7.963265 8.000439 8.074657 41 H 5.781889 6.127915 5.909989 5.875250 5.766667 42 H 4.309662 5.251548 5.279779 4.283446 2.976565 43 H 4.675626 5.871683 6.293828 5.559893 4.224984 21 22 23 24 25 21 C 0.000000 22 C 1.477318 0.000000 23 C 3.889194 2.423790 0.000000 24 C 3.612461 2.217088 1.367519 0.000000 25 C 4.864788 3.588821 2.539597 1.475930 0.000000 26 C 6.094272 4.721373 3.027959 2.508393 1.400687 27 C 7.279984 5.974019 4.409333 3.779557 2.421926 28 C 7.451516 6.309359 5.209179 4.270187 2.794387 29 C 6.492282 5.521698 4.950878 3.765438 2.422106 30 C 5.132602 4.136860 3.768918 2.486357 1.400123 31 C 8.829356 7.726977 6.619954 5.705057 4.229272 32 H 6.294328 7.318584 9.048170 9.453298 10.878557 33 H 5.001586 6.454940 8.791578 8.601734 9.777667 34 H 2.952957 3.062483 4.298715 4.663450 5.988241 35 H 4.927770 5.331515 6.761088 6.309847 6.976272 36 H 1.085130 2.130286 4.480418 3.913987 4.952905 37 H 4.931730 3.482768 1.080098 2.211496 2.943649 38 H 6.289305 4.841005 2.736577 2.738288 2.162886 39 H 8.220843 6.865368 5.070164 4.653103 3.404464 40 H 6.952985 6.157286 5.890315 4.632796 3.404772 41 H 4.483905 3.744119 4.036156 2.679313 2.147790 42 H 2.759053 4.154189 6.485901 6.218811 7.372235 43 H 3.083828 4.120923 6.096630 6.160512 7.452111 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788625 2.426201 1.399286 0.000000 30 C 2.413392 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453668 1.434885 2.453926 3.720035 32 H 11.912111 13.227206 13.597678 12.712461 11.340203 33 H 11.050198 12.174385 12.167317 11.030872 9.782978 34 H 6.959016 8.218480 8.622307 7.871051 6.545939 35 H 8.153945 8.973788 8.766910 7.691610 6.723594 36 H 6.256159 7.326017 7.327162 6.256792 4.969013 37 H 2.921771 4.252088 5.282702 5.304558 4.305235 38 H 1.084237 2.130914 3.384555 3.872703 3.402243 39 H 2.146559 1.083912 2.157726 3.408186 3.872200 40 H 3.872656 3.408350 2.157133 1.084037 2.147403 41 H 3.392903 3.871567 3.392107 2.144330 1.083297 42 H 8.614262 9.736371 9.782527 8.714601 7.446589 43 H 8.520812 9.748986 10.031991 9.148769 7.830867 31 32 33 34 35 31 C 0.000000 32 H 15.004807 0.000000 33 H 13.455563 4.167121 0.000000 34 H 10.008656 5.502023 6.079421 0.000000 35 H 9.869370 7.868984 6.989669 4.191373 0.000000 36 H 8.644895 6.863983 4.862435 3.962417 5.183511 37 H 6.622039 9.745022 9.770011 5.003688 7.564433 38 H 4.582549 11.781057 11.257997 6.901275 8.593845 39 H 2.675722 14.044644 13.147305 9.022426 9.925555 40 H 2.676287 13.174301 11.216001 8.453760 7.782735 41 H 4.595493 10.705489 8.910122 6.111264 5.970264 42 H 11.090902 5.195881 2.573440 4.785730 6.274761 43 H 11.396459 4.810590 3.531273 4.753250 7.328244 36 37 38 39 40 36 H 0.000000 37 H 5.552353 0.000000 38 H 6.593781 2.277465 0.000000 39 H 8.315387 4.704923 2.453489 0.000000 40 H 6.587571 6.322411 4.956706 4.303558 0.000000 41 H 4.190945 4.777772 4.296504 4.955467 2.475097 42 H 2.491849 7.491211 8.826823 10.691308 8.993525 43 H 3.229239 6.972351 8.523549 10.600367 9.605945 41 42 43 41 H 0.000000 42 H 6.653340 0.000000 43 H 7.231524 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258524 0.0643779 0.0619954 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2852915359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2511381918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2137 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1800 1308. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464445 A.U. after 11 cycles NFock= 11 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 0.000021780 -0.000000410 -0.000017824 2 9 -0.000003611 -0.000002764 -0.000001151 3 9 0.000000999 0.000001960 -0.000000599 4 8 0.000004904 -0.000000438 -0.000005491 5 1 0.000000028 0.000002489 0.000001318 6 7 -0.000000395 0.000001873 -0.000001043 7 7 -0.000002128 0.000004496 -0.000001303 8 7 0.000000184 0.000000943 -0.000001064 9 7 -0.000003334 -0.000007506 -0.000001226 10 7 -0.008301132 0.011923713 0.026484199 11 6 0.000000892 0.000001957 -0.000000398 12 6 0.000003662 -0.000001078 0.000000716 13 6 0.000000181 -0.000000052 0.000002827 14 6 -0.000008489 -0.000000320 -0.000004896 15 6 -0.000002845 0.000013834 0.000003849 16 6 0.000003485 -0.000000653 -0.000001985 17 6 0.000002111 0.000001716 0.000000356 18 6 -0.000002563 -0.000003277 -0.000000174 19 6 -0.000001809 0.000004596 -0.000000643 20 6 -0.000002606 -0.000007477 0.000000379 21 6 0.000009363 -0.000010260 0.000000474 22 6 -0.000002305 -0.000015422 -0.000022633 23 6 -0.000001675 0.000018586 0.000003974 24 6 -0.000004324 -0.000023152 -0.000007083 25 6 -0.000019037 0.000030135 0.000066409 26 6 0.000053965 0.000000011 -0.000113196 27 6 0.000038522 0.000321752 0.000048304 28 6 0.000205951 -0.000292490 -0.000654060 29 6 -0.000129316 -0.000200355 0.000232796 30 6 0.000007190 -0.000087144 -0.000084933 31 6 0.008122158 -0.011672355 -0.025917486 32 1 0.000000965 0.000001411 -0.000000194 33 1 -0.000000764 0.000002352 0.000000065 34 1 0.000000383 -0.000000135 0.000003682 35 1 -0.000001962 -0.000001129 0.000000342 36 1 0.000006154 -0.000003928 -0.000000138 37 1 0.000001240 0.000002661 -0.000000189 38 1 0.000006747 -0.000010763 -0.000014414 39 1 -0.000003283 -0.000005044 0.000009315 40 1 -0.000001369 0.000008662 0.000004964 41 1 0.000002694 -0.000006739 -0.000011342 42 1 -0.000004453 0.000004428 -0.000001932 43 1 0.000003842 0.000005318 0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484199 RMS 0.003722174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207954 RMS 0.001967019 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 -- RFO/linear search Update second derivatives using D2CorX and points 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329690 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99864 0.00000 0.00000 0.00001 0.00001 2.99864 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53089 R32 2.79173 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27726 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94932 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92395 A16 1.89048 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90539 A18 1.96294 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00360 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00846 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A25 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A26 2.02320 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16537 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A30 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16494 -0.00000 0.00000 -0.00000 -0.00000 2.16494 A40 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12865 0.00000 0.00000 0.00001 0.00001 2.12866 A47 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A48 1.94708 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19517 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09556 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10214 -0.00001 0.00000 -0.00001 -0.00001 2.10213 A54 2.24926 -0.00001 0.00000 -0.00002 -0.00002 2.24924 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07829 A57 2.20782 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10749 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10274 -0.00001 0.00000 -0.00002 -0.00002 2.10272 A63 2.07289 0.00002 0.00000 0.00003 0.00003 2.07292 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09887 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13230 -0.00000 0.00000 -0.00000 -0.00000 3.13230 D3 -0.00750 -0.00000 0.00000 -0.00000 -0.00000 -0.00750 D4 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D5 -0.84862 -0.00000 0.00000 -0.00000 -0.00000 -0.84862 D6 1.67864 -0.00000 0.00000 -0.00000 -0.00000 1.67863 D7 2.90054 0.00000 0.00000 0.00000 0.00000 2.90054 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13456 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 -0.00000 0.00000 -0.00000 -0.00000 0.02081 D20 -0.84224 0.00000 0.00000 0.00000 0.00000 -0.84224 D21 -2.99668 0.00000 0.00000 0.00000 0.00000 -2.99668 D22 1.21360 0.00000 0.00000 0.00001 0.00001 1.21360 D23 2.27035 0.00000 0.00000 0.00000 0.00000 2.27035 D24 0.11591 0.00000 0.00000 0.00000 0.00000 0.11592 D25 -1.95699 0.00000 0.00000 0.00001 0.00001 -1.95699 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13035 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D30 1.17843 -0.00000 0.00000 -0.00000 -0.00000 1.17843 D31 -1.30563 -0.00000 0.00000 -0.00000 -0.00000 -1.30563 D32 -2.61156 -0.00000 0.00000 -0.00000 -0.00000 -2.61156 D33 -2.99309 -0.00000 0.00000 -0.00000 -0.00000 -2.99309 D34 0.80604 -0.00000 0.00000 -0.00000 -0.00000 0.80604 D35 -0.49988 -0.00000 0.00000 -0.00000 -0.00000 -0.49988 D36 -0.89600 -0.00000 0.00000 -0.00000 -0.00000 -0.89600 D37 2.90313 -0.00000 0.00000 -0.00000 -0.00000 2.90313 D38 1.59721 -0.00000 0.00000 -0.00000 -0.00000 1.59720 D39 -0.03284 0.00000 0.00000 0.00001 0.00001 -0.03283 D40 -2.58399 0.00000 0.00000 0.00001 0.00001 -2.58398 D41 2.44149 0.00000 0.00000 0.00000 0.00000 2.44149 D42 -0.10966 0.00000 0.00000 0.00001 0.00001 -0.10966 D43 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D44 2.67898 -0.00000 0.00000 -0.00000 -0.00000 2.67898 D45 -2.39985 -0.00000 0.00000 -0.00000 -0.00000 -2.39985 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87279 0.00000 0.00000 0.00000 0.00000 -2.87279 D48 0.28486 0.00000 0.00000 0.00000 0.00000 0.28487 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90600 0.00000 0.00000 0.00000 0.00000 2.90600 D51 2.31289 0.00000 0.00000 0.00000 0.00000 2.31289 D52 -0.81264 0.00000 0.00000 0.00000 0.00000 -0.81264 D53 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D54 3.06246 0.00000 0.00000 0.00000 0.00000 3.06246 D55 -2.55513 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28070 -0.00000 0.00000 -0.00000 -0.00000 2.28070 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05606 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 0.00000 0.00000 0.00000 0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91801 -0.00000 0.00000 -0.00000 -0.00000 2.91801 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45771 D69 0.48161 -0.00000 0.00000 -0.00000 -0.00000 0.48161 D70 -2.49317 -0.00000 0.00000 -0.00000 -0.00000 -2.49317 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79693 -0.00000 0.00000 -0.00000 -0.00000 2.79693 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05373 0.00001 0.00000 0.00001 0.00001 -0.05372 D76 3.07120 0.00001 0.00000 0.00001 0.00001 3.07121 D77 1.28352 0.00001 0.00000 0.00002 0.00002 1.28353 D78 -1.87474 0.00001 0.00000 0.00001 0.00001 -1.87472 D79 -2.67146 0.00001 0.00000 0.00001 0.00001 -2.67145 D80 0.45347 0.00001 0.00000 0.00001 0.00001 0.45348 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D83 -3.12263 0.00000 0.00000 0.00000 0.00000 -3.12263 D84 0.00915 0.00000 0.00000 0.00000 0.00000 0.00916 D85 -2.95821 0.00001 0.00000 0.00002 0.00002 -2.95820 D86 0.18398 0.00001 0.00000 0.00002 0.00002 0.18400 D87 0.19360 0.00001 0.00000 0.00002 0.00002 0.19362 D88 -2.94738 0.00001 0.00000 0.00002 0.00002 -2.94737 D89 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02130 0.00000 0.00000 0.00000 0.00000 0.02130 D91 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D92 -3.12089 0.00000 0.00000 0.00000 0.00000 -3.12089 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13417 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00683 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12516 -0.00000 0.00000 -0.00000 -0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044156 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725602 5.241742 7.313407 2 9 0 -1.079823 8.010509 3.879125 3 9 0 3.942185 9.709437 4.071874 4 8 0 3.115256 5.632482 4.850743 5 1 0 3.283960 5.417936 3.911570 6 7 0 5.204014 7.490464 0.928426 7 7 0 4.350169 6.050558 2.434795 8 7 0 4.957133 7.085968 3.062888 9 7 0 2.066930 7.504820 8.474179 10 7 0 -0.539996 9.416181 15.389128 11 6 0 4.522252 6.342113 1.158007 12 6 0 5.455168 7.931697 2.150387 13 6 0 4.961199 7.154919 4.514176 14 6 0 3.563164 6.916417 5.054978 15 6 0 2.449207 8.029853 4.954902 16 6 0 1.092819 7.556876 4.615350 17 6 0 0.153557 8.431080 4.205223 18 6 0 0.394166 9.849949 4.344390 19 6 0 1.683422 10.263418 4.327572 20 6 0 2.691629 9.393737 4.472057 21 6 0 3.118595 7.538187 6.306997 22 6 0 2.337443 6.871992 7.369295 23 6 0 1.065776 5.465963 8.879499 24 6 0 1.345534 6.720496 9.346381 25 6 0 0.942836 7.281909 10.650669 26 6 0 0.403231 6.471732 11.657715 27 6 0 0.019189 7.014041 12.873486 28 6 0 0.177102 8.386138 13.100863 29 6 0 0.721567 9.205397 12.105970 30 6 0 1.099985 8.651861 10.892876 31 6 0 -0.217227 8.952649 14.359469 32 1 0 4.143066 5.703135 0.373879 33 1 0 5.980132 8.836880 2.415869 34 1 0 0.857187 6.505367 4.713491 35 1 0 -0.446923 10.487410 4.612262 36 1 0 3.763420 8.311494 6.711600 37 1 0 0.507900 4.673813 9.356867 38 1 0 0.288779 5.404728 11.502816 39 1 0 -0.396409 6.379419 13.647707 40 1 0 0.844527 10.267599 12.284192 41 1 0 1.521902 9.280285 10.117883 42 1 0 5.361046 8.120711 4.808857 43 1 0 5.604328 6.364634 4.909183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227884 0.000000 3 F 5.948199 5.305099 0.000000 4 O 2.854563 4.919120 4.232258 0.000000 5 H 3.745933 5.075933 4.344645 0.978027 0.000000 6 N 7.610787 6.961585 4.049360 4.816594 4.108665 7 N 5.598517 5.950825 4.029129 2.745288 1.928180 8 N 5.648971 6.161644 2.988438 2.949841 2.510398 9 N 2.566207 5.592164 5.268511 4.211167 5.162717 10 N 9.368892 11.608079 12.176049 11.778574 12.741387 11 C 6.849892 6.447579 4.490654 4.014912 3.157464 12 C 6.913920 6.760240 3.023506 4.248941 3.759641 13 C 4.686686 6.134270 2.785602 2.416319 2.488649 14 C 3.358820 4.912941 2.985148 1.375072 1.905461 15 C 3.722864 3.689407 2.414482 2.490353 2.933848 16 C 3.611062 2.338415 3.612170 2.801598 3.141890 17 C 4.722712 1.343297 4.000710 4.125592 4.354848 18 C 5.641219 2.402635 3.561243 5.044577 5.308577 19 C 5.842449 3.593359 2.339719 4.875389 5.119909 20 C 5.123040 4.060633 1.350445 3.803933 4.058571 21 C 2.868265 4.872819 3.223104 2.398416 3.203261 22 C 1.742179 5.015497 4.636730 2.912813 3.868596 23 C 1.714144 6.006834 7.028090 4.523159 5.440860 24 C 2.542469 6.118609 6.595209 4.952419 5.915347 25 C 3.989025 7.104633 7.626894 6.409302 7.373650 26 C 4.704738 8.066830 8.975071 7.375248 8.331377 27 C 6.080080 9.115883 10.006170 8.709693 9.670689 28 C 6.766072 9.314581 9.871657 9.180406 10.144254 29 C 6.299787 8.506101 8.670244 8.434085 9.383971 30 C 4.983263 7.372625 7.464759 7.048783 7.997915 31 C 8.197098 10.557903 11.122412 10.608715 11.571996 32 H 7.363020 6.699947 5.455821 4.593876 3.651665 33 H 7.417002 7.257201 2.767117 4.940070 4.603873 34 H 3.018353 2.591067 4.493879 2.424797 2.777555 35 H 6.287534 2.659529 4.490159 6.026302 6.333248 36 H 3.733396 5.618764 2.992383 3.325659 4.054963 37 H 2.445622 6.607576 8.067401 5.293628 6.157230 38 H 4.431949 8.172137 9.332566 7.231246 8.160778 39 H 6.776474 9.927372 11.027646 9.501383 10.452843 40 H 7.123499 8.913066 8.794839 9.049679 9.978520 41 H 4.921017 6.877748 6.526574 6.602122 7.519369 42 H 5.270454 6.508559 2.253965 3.352106 3.524827 43 H 4.699542 6.960445 3.827729 2.595177 2.697327 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186434 1.354614 0.000000 9 N 8.171896 6.618325 6.149048 0.000000 10 N 15.678455 14.249768 13.696150 7.633209 0.000000 11 C 1.355071 1.320910 2.090697 7.804286 15.414313 12 C 1.323236 2.200135 1.340132 7.186983 14.608557 13 C 3.609592 2.432447 1.452931 4.917402 12.395202 14 C 4.477762 2.869573 2.437277 3.778342 11.396464 15 C 4.908402 3.725884 3.280294 3.578702 10.942135 16 C 5.522657 4.199303 4.191040 3.980222 11.054293 17 C 6.093379 5.139344 5.117480 4.768956 11.248608 18 C 6.353788 5.807917 5.486576 5.035169 11.092657 19 C 5.624769 5.333135 4.734215 4.995127 11.314567 20 C 4.742556 4.251828 3.527614 4.469367 11.385357 21 C 5.768906 4.327097 3.756191 2.409106 9.969817 22 C 7.077042 5.392134 5.045166 1.301698 8.892147 23 C 9.189297 7.256942 7.183317 2.307278 7.781902 24 C 9.292077 7.566154 7.256687 1.377067 6.880169 25 C 10.617115 8.979239 8.586466 2.459753 5.404341 26 C 11.798431 10.040815 9.746095 3.737655 4.845916 27 C 13.030497 11.342485 10.983456 4.877295 3.522984 28 C 13.200011 11.689074 11.193752 5.074877 2.609861 29 C 12.164326 10.800528 10.208298 4.229878 3.523506 30 C 10.838919 9.427068 8.867825 2.846187 4.846649 31 C 14.557498 13.095079 12.564683 6.476899 1.174410 32 H 2.151204 2.100230 3.131405 8.554021 16.160925 33 H 2.151205 3.228116 2.128580 7.334211 14.531108 34 H 5.847396 4.195263 4.457706 4.074943 11.153214 35 H 7.381424 6.887606 6.570707 5.489053 10.830375 36 H 6.016187 4.873107 4.029884 2.575943 9.748806 37 H 10.051150 8.035766 8.076406 3.350270 7.744438 38 H 11.845993 9.956957 9.790428 4.092047 5.646418 39 H 13.941996 12.180622 11.882677 5.839517 3.503582 40 H 12.476820 11.273136 10.586254 4.862450 3.504632 41 H 10.060195 8.801141 8.147932 2.480140 5.661794 42 H 3.934414 3.308108 2.069359 4.966398 12.183706 43 H 4.156221 2.791801 2.085183 5.149991 12.525730 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480977 2.536708 0.000000 14 C 4.054141 3.612080 1.517844 0.000000 15 C 4.643533 4.112267 2.696266 1.578181 0.000000 16 C 5.018952 5.024601 3.890523 2.589607 1.476073 17 C 5.721434 5.707785 4.983719 3.826448 2.448063 18 C 6.284827 5.840127 5.305639 4.376425 2.812236 19 C 5.786340 4.939951 4.521217 3.907040 2.443109 20 C 4.862769 3.894208 3.188264 2.690072 1.467000 21 C 5.469273 4.784541 2.599286 1.466899 1.586814 22 C 6.605623 6.170914 3.887910 2.619242 2.680005 23 C 8.505075 8.404020 6.089576 4.792465 4.887727 24 C 8.791142 8.374869 6.050782 4.834502 4.713555 25 C 10.188526 9.645628 7.336205 6.189625 5.938883 26 C 11.279495 10.864753 8.501292 7.333421 7.179238 27 C 12.569070 12.057231 9.711919 8.584775 8.345109 28 C 12.872070 12.164597 9.906295 8.852218 8.464401 29 C 11.937400 11.096978 8.933883 7.939181 7.450129 30 C 10.574239 9.793741 7.605105 6.569632 6.121015 31 C 14.267311 13.501114 11.268439 10.247495 9.818722 32 H 1.080246 3.137528 4.463079 4.870424 5.410041 33 H 3.151428 1.079548 2.875780 4.061380 4.423280 34 H 5.108896 5.453929 4.159874 2.758239 2.217400 35 H 7.335399 6.886739 6.353180 5.387836 3.813733 36 H 5.941101 4.879643 2.756993 2.175026 2.211892 37 H 9.280062 9.328591 7.031316 5.733250 5.865916 38 H 11.216776 10.979302 8.586953 7.387923 7.377934 39 H 13.423384 12.993802 10.617285 9.476369 9.294424 40 H 12.358281 11.375784 9.327857 8.419201 7.829496 41 H 9.895168 8.987228 6.909955 5.948751 5.392574 42 H 4.146769 2.666842 1.086034 2.177908 2.916915 43 H 3.904192 3.176301 1.092793 2.119451 3.567889 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785138 2.390171 1.354039 0.000000 20 C 2.439423 2.727585 2.345798 1.339291 0.000000 21 C 2.639278 3.742481 4.076590 3.661247 2.644310 22 C 3.098769 4.148670 4.668469 4.602346 3.857283 23 C 4.749275 5.610073 6.343312 6.642070 6.123427 24 C 4.811035 5.547830 5.976495 6.152634 5.719898 25 C 6.043441 6.594492 6.831180 7.029894 6.759685 26 C 7.158769 7.709801 8.055877 8.351453 8.087556 27 C 8.345308 8.784352 8.996025 9.293050 9.131753 28 C 8.574972 8.895785 8.880635 9.097462 9.044026 29 C 7.678857 7.958895 7.795176 7.908733 7.886270 30 C 6.372313 6.757897 6.694495 6.785332 6.656623 31 C 9.930371 10.174391 10.073766 10.294151 10.315858 32 H 5.543504 6.167420 6.856769 6.517493 5.702830 33 H 5.510168 6.108636 5.995708 4.914400 3.918194 34 H 1.082046 2.112298 3.396594 3.867110 3.430182 35 H 3.310414 2.180539 1.088826 2.160924 3.326603 36 H 3.477905 4.396287 4.395726 3.717525 2.708421 37 H 5.579979 6.386083 7.206264 7.610475 7.134965 38 H 7.260538 7.901390 8.426990 8.777016 8.433117 39 H 9.229717 9.678444 9.960989 10.309028 10.139756 40 H 8.137618 8.313843 7.963524 8.000723 8.074954 41 H 5.782052 6.128056 5.910121 5.875401 5.766844 42 H 4.309654 5.251538 5.279763 4.283427 2.976544 43 H 4.675627 5.871683 6.293823 5.559882 4.224968 21 22 23 24 25 21 C 0.000000 22 C 1.477325 0.000000 23 C 3.889208 2.423793 0.000000 24 C 3.612509 2.217139 1.367515 0.000000 25 C 4.864883 3.588924 2.539649 1.475980 0.000000 26 C 6.094318 4.721434 3.028040 2.508402 1.400608 27 C 7.280098 5.974162 4.409516 3.779660 2.421940 28 C 7.451712 6.309563 5.209327 4.270331 2.794481 29 C 6.492567 5.521950 4.950956 3.765554 2.422120 30 C 5.132771 4.137011 3.768927 2.486385 1.400046 31 C 8.830103 7.727743 6.620661 5.705767 4.229931 32 H 6.294350 7.318630 9.048289 9.453412 10.878713 33 H 5.001587 6.454951 8.791615 8.601778 9.777740 34 H 2.952955 3.062493 4.298778 4.663521 5.988358 35 H 4.927774 5.331525 6.761102 6.309867 6.976318 36 H 1.085130 2.130290 4.480415 3.914016 4.952979 37 H 4.931741 3.482766 1.080095 2.211481 2.943681 38 H 6.289359 4.841062 2.736652 2.738281 2.162811 39 H 8.220950 6.865496 5.070325 4.653182 3.404454 40 H 6.953268 6.157529 5.890382 4.632891 3.404763 41 H 4.484104 3.744292 4.036175 2.679336 2.147716 42 H 2.759048 4.154193 6.485920 6.218848 7.372309 43 H 3.083825 4.120934 6.096677 6.160576 7.452219 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788403 2.425789 1.399085 0.000000 30 C 2.413174 2.788080 2.407806 1.386074 0.000000 31 C 3.720133 2.454025 1.435451 2.454276 3.720590 32 H 11.912265 13.227434 13.597923 12.712768 11.340398 33 H 11.050225 12.174454 12.167474 11.031155 9.783134 34 H 6.959127 8.218669 8.622518 7.871296 6.546081 35 H 8.153946 8.973816 8.767046 7.691852 6.723709 36 H 6.256169 7.326083 7.327341 6.257089 4.969185 37 H 2.921878 4.252308 5.282830 5.304571 4.305201 38 H 1.084246 2.131034 3.384528 3.872490 3.402051 39 H 2.146628 1.083921 2.157516 3.407781 3.871987 40 H 3.872444 3.407945 2.156920 1.084046 2.147470 41 H 3.392710 3.871351 3.392073 2.144443 1.083303 42 H 8.614286 9.736447 9.782694 8.714882 7.446748 43 H 8.520890 9.749135 10.032192 9.149046 7.831034 31 32 33 34 35 31 C 0.000000 32 H 15.005607 0.000000 33 H 13.456234 4.167121 0.000000 34 H 10.009418 5.502073 6.079439 0.000000 35 H 9.869969 7.869001 6.989665 4.191374 0.000000 36 H 8.645607 6.863991 4.862422 3.962414 5.183514 37 H 6.622709 9.745153 9.770051 5.003751 7.564447 38 H 4.583040 11.781248 11.258053 6.901407 8.593872 39 H 2.675860 14.044882 13.147379 9.022615 9.925593 40 H 2.676413 13.174607 11.216291 8.453997 7.782973 41 H 4.595973 10.705705 8.910300 6.111421 5.970367 42 H 11.091594 5.195881 2.573433 4.785726 6.274744 43 H 11.397203 4.810597 3.531267 4.753256 7.328238 36 37 38 39 40 36 H 0.000000 37 H 5.552347 0.000000 38 H 6.593797 2.277575 0.000000 39 H 8.315447 4.705122 2.453581 0.000000 40 H 6.587873 6.322420 4.956502 4.303143 0.000000 41 H 4.191148 4.777754 4.296344 4.955260 2.475181 42 H 2.491835 7.491230 8.826865 10.691383 8.993815 43 H 3.229228 6.972398 8.523642 10.600513 9.606227 41 42 43 41 H 0.000000 42 H 6.653525 0.000000 43 H 7.231721 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257707 0.0643210 0.0619428 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4139618305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3798187217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000088 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3334 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3334 1226. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452175 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005451 -0.000006124 0.000026830 2 9 0.000003480 -0.000000495 0.000001000 3 9 -0.000003878 0.000000024 0.000000242 4 8 0.000000456 0.000000889 0.000003323 5 1 0.000000241 -0.000000101 -0.000002373 6 7 0.000000182 0.000002258 0.000001025 7 7 -0.000003901 0.000003079 0.000000760 8 7 -0.000002001 0.000001054 0.000001032 9 7 -0.000003843 0.000011410 -0.000002349 10 7 0.009152585 -0.013151998 -0.029207530 11 6 0.000000331 0.000001190 0.000000171 12 6 0.000004409 0.000000513 -0.000000468 13 6 0.000003955 -0.000000552 0.000002359 14 6 -0.000009971 -0.000000521 -0.000013287 15 6 0.000001248 0.000004211 0.000014423 16 6 -0.000002630 -0.000002368 -0.000001257 17 6 -0.000002430 -0.000004247 -0.000002441 18 6 -0.000000599 0.000002502 0.000000230 19 6 -0.000001598 -0.000006703 -0.000001142 20 6 0.000000866 0.000009224 -0.000001261 21 6 0.000007778 -0.000002911 0.000001832 22 6 -0.000006728 0.000023731 0.000022205 23 6 -0.000005624 -0.000018283 -0.000009468 24 6 0.000010039 0.000022357 0.000009772 25 6 0.000018213 -0.000033932 -0.000074615 26 6 -0.000045741 -0.000005094 0.000129706 27 6 -0.000043088 -0.000357610 -0.000053816 28 6 -0.000227476 0.000319392 0.000721508 29 6 0.000141323 0.000218747 -0.000256395 30 6 -0.000022638 0.000096959 0.000088545 31 6 -0.008958427 0.012867206 0.028583058 32 1 0.000000954 0.000001413 -0.000000031 33 1 -0.000000711 0.000002359 -0.000000114 34 1 -0.000000798 -0.000000346 0.000001327 35 1 -0.000001169 -0.000001872 0.000001186 36 1 0.000005051 -0.000005611 0.000002629 37 1 -0.000000116 -0.000004032 -0.000000817 38 1 -0.000002234 0.000008776 0.000016402 39 1 0.000005761 0.000001814 -0.000010092 40 1 -0.000001790 -0.000011606 -0.000005224 41 1 -0.000003773 0.000006105 0.000013067 42 1 -0.000003983 0.000003675 -0.000001693 43 1 0.000003726 0.000005519 0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.029207530 RMS 0.004104850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313623 RMS 0.002169247 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 -- RFO/linear search Update second derivatives using D2CorX and points 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329769 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99864 -0.00001 0.00000 -0.00001 -0.00001 2.99864 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53089 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79173 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94932 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92395 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A17 1.90539 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00360 A23 2.00846 -0.00000 0.00000 -0.00000 -0.00000 2.00846 A24 2.11376 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11372 0.00000 0.00000 0.00000 0.00000 2.11373 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A27 2.16537 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A30 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16494 0.00000 0.00000 0.00000 0.00000 2.16494 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12866 -0.00001 0.00000 -0.00001 -0.00001 2.12865 A47 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94708 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19517 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09556 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10213 0.00001 0.00000 0.00001 0.00001 2.10214 A54 2.24924 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07829 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20782 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10749 A62 2.10272 0.00001 0.00000 0.00002 0.00002 2.10274 A63 2.07292 -0.00002 0.00000 -0.00003 -0.00003 2.07289 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09887 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 3.13230 -0.00000 0.00000 -0.00000 -0.00000 3.13230 D3 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D4 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D5 -0.84862 -0.00000 0.00000 -0.00000 -0.00000 -0.84862 D6 1.67863 0.00000 0.00000 0.00000 0.00000 1.67863 D7 2.90054 -0.00000 0.00000 -0.00000 -0.00000 2.90054 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84224 0.00000 0.00000 0.00001 0.00001 -0.84223 D21 -2.99668 0.00000 0.00000 0.00001 0.00001 -2.99667 D22 1.21360 0.00000 0.00000 0.00000 0.00000 1.21361 D23 2.27035 0.00000 0.00000 0.00001 0.00001 2.27036 D24 0.11592 0.00000 0.00000 0.00001 0.00001 0.11592 D25 -1.95699 0.00000 0.00000 0.00000 0.00000 -1.95698 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D27 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13035 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D30 1.17843 -0.00000 0.00000 -0.00000 -0.00000 1.17842 D31 -1.30563 -0.00000 0.00000 -0.00000 -0.00000 -1.30563 D32 -2.61156 -0.00000 0.00000 -0.00000 -0.00000 -2.61156 D33 -2.99309 -0.00000 0.00000 -0.00000 -0.00000 -2.99309 D34 0.80604 -0.00000 0.00000 -0.00000 -0.00000 0.80604 D35 -0.49988 -0.00000 0.00000 -0.00000 -0.00000 -0.49989 D36 -0.89600 -0.00000 0.00000 -0.00000 -0.00000 -0.89600 D37 2.90313 -0.00000 0.00000 -0.00000 -0.00000 2.90313 D38 1.59720 -0.00000 0.00000 -0.00000 -0.00000 1.59720 D39 -0.03283 -0.00000 0.00000 -0.00000 -0.00000 -0.03283 D40 -2.58398 -0.00000 0.00000 -0.00000 -0.00000 -2.58399 D41 2.44149 0.00000 0.00000 0.00000 0.00000 2.44149 D42 -0.10966 0.00000 0.00000 0.00000 0.00000 -0.10966 D43 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D44 2.67898 -0.00000 0.00000 -0.00000 -0.00000 2.67898 D45 -2.39985 -0.00000 0.00000 -0.00000 -0.00000 -2.39985 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87279 -0.00000 0.00000 -0.00000 -0.00000 -2.87279 D48 0.28487 -0.00000 0.00000 -0.00000 -0.00000 0.28487 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90600 0.00000 0.00000 0.00000 0.00000 2.90600 D51 2.31289 0.00000 0.00000 0.00000 0.00000 2.31289 D52 -0.81264 0.00000 0.00000 0.00000 0.00000 -0.81264 D53 0.01613 -0.00000 0.00000 -0.00000 -0.00000 0.01613 D54 3.06246 -0.00000 0.00000 -0.00000 -0.00000 3.06246 D55 -2.55513 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28070 0.00000 0.00000 0.00001 0.00001 2.28070 D62 -0.05606 0.00000 0.00000 0.00000 0.00000 -0.05605 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91801 -0.00000 0.00000 -0.00000 -0.00000 2.91800 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45771 0.00000 0.00000 0.00000 0.00000 0.45772 D69 0.48161 0.00000 0.00000 0.00000 0.00000 0.48161 D70 -2.49317 0.00000 0.00000 0.00000 0.00000 -2.49317 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79693 -0.00000 0.00000 -0.00000 -0.00000 2.79693 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05372 0.00001 0.00000 0.00001 0.00001 -0.05370 D76 3.07121 0.00001 0.00000 0.00001 0.00001 3.07122 D77 1.28353 0.00001 0.00000 0.00001 0.00001 1.28354 D78 -1.87472 0.00001 0.00000 0.00001 0.00001 -1.87471 D79 -2.67145 0.00001 0.00000 0.00001 0.00001 -2.67143 D80 0.45348 0.00001 0.00000 0.00001 0.00001 0.45350 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D83 -3.12263 0.00000 0.00000 0.00000 0.00000 -3.12262 D84 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00915 D85 -2.95820 0.00001 0.00000 0.00001 0.00001 -2.95819 D86 0.18400 0.00001 0.00000 0.00001 0.00001 0.18401 D87 0.19362 0.00001 0.00000 0.00001 0.00001 0.19363 D88 -2.94737 0.00001 0.00000 0.00001 0.00001 -2.94736 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02130 0.00000 0.00000 0.00000 0.00000 0.02131 D91 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D92 -3.12089 0.00000 0.00000 0.00000 0.00000 -3.12089 D93 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12516 0.00000 0.00000 0.00000 0.00000 3.12516 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044205 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725449 5.242057 7.314151 2 9 0 -1.080011 8.010628 3.879771 3 9 0 3.942005 9.709540 4.072332 4 8 0 3.115046 5.632638 4.851504 5 1 0 3.283734 5.418018 3.912343 6 7 0 5.203761 7.490285 0.929027 7 7 0 4.349916 6.050514 2.435525 8 7 0 4.956915 7.085961 3.063524 9 7 0 2.066769 7.505216 8.474781 10 7 0 -0.532737 9.406257 15.365735 11 6 0 4.521980 6.341966 1.158712 12 6 0 5.454949 7.931609 2.150948 13 6 0 4.961009 7.155023 4.514805 14 6 0 3.562977 6.916581 5.055639 15 6 0 2.449031 8.030024 4.955500 16 6 0 1.092633 7.557031 4.615998 17 6 0 0.153373 8.431213 4.205822 18 6 0 0.393994 9.850090 4.344887 19 6 0 1.683252 10.263547 4.328023 20 6 0 2.691456 9.393876 4.472554 21 6 0 3.118430 7.538446 6.307617 22 6 0 2.337282 6.872327 7.369955 23 6 0 1.065621 5.466346 8.880204 24 6 0 1.345381 6.720917 9.346995 25 6 0 0.942686 7.282385 10.651203 26 6 0 0.403067 6.472162 11.658315 27 6 0 0.019017 7.014425 12.873985 28 6 0 0.176962 8.386741 13.101236 29 6 0 0.721491 9.206106 12.106183 30 6 0 1.099860 8.652441 10.893250 31 6 0 -0.217224 8.953110 14.359306 32 1 0 4.142765 5.702934 0.374642 33 1 0 5.979937 8.836803 2.416348 34 1 0 0.856994 6.505531 4.714217 35 1 0 -0.447086 10.487576 4.612727 36 1 0 3.763266 8.311773 6.712164 37 1 0 0.507747 4.674220 9.357618 38 1 0 0.288646 5.405159 11.503453 39 1 0 -0.396569 6.379844 13.648233 40 1 0 0.844443 10.268316 12.284311 41 1 0 1.521773 9.280773 10.118187 42 1 0 5.360876 8.120830 4.809408 43 1 0 5.604132 6.364757 4.909862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227863 0.000000 3 F 5.948185 5.305095 0.000000 4 O 2.854498 4.919106 4.232269 0.000000 5 H 3.745866 5.075919 4.344660 0.978029 0.000000 6 N 7.610715 6.961569 4.049381 4.816576 4.108646 7 N 5.598430 5.950799 4.029143 2.745264 1.928156 8 N 5.648909 6.161635 2.988461 2.949831 2.510391 9 N 2.566213 5.592118 5.268502 4.211125 5.162678 10 N 9.341734 11.583379 12.151389 11.751408 12.714232 11 C 6.849804 6.447550 4.490669 4.014887 3.157438 12 C 6.913864 6.760235 3.023533 4.248932 3.759631 13 C 4.686642 6.134268 2.785625 2.416320 2.488654 14 C 3.358781 4.912936 2.985158 1.375073 1.905464 15 C 3.722844 3.689405 2.414483 2.490352 2.933851 16 C 3.611037 2.338411 3.612172 2.801590 3.141883 17 C 4.722694 1.343294 4.000709 4.125582 4.354840 18 C 5.641211 2.402633 3.561239 5.044570 5.308574 19 C 5.842440 3.593355 2.339715 4.875386 5.119911 20 C 5.123030 4.060631 1.350443 3.803938 4.058580 21 C 2.868258 4.872812 3.223108 2.398412 3.203260 22 C 1.742192 5.015476 4.636726 2.912790 3.868574 23 C 1.714119 6.006783 7.028080 4.523077 5.440772 24 C 2.542427 6.118531 6.595180 4.952324 5.915252 25 C 3.988932 7.104501 7.626830 6.409160 7.373507 26 C 4.704638 8.066730 8.975067 7.375114 8.331239 27 C 6.079882 9.115710 10.006127 8.709474 9.670467 28 C 6.765886 9.314336 9.871497 9.180169 10.144018 29 C 6.299618 8.505788 8.669943 8.433810 9.383694 30 C 4.983175 7.372424 7.464594 7.048609 7.997741 31 C 8.196347 10.557145 11.121745 10.607915 11.571198 32 H 7.362921 6.699908 5.455832 4.593848 3.651635 33 H 7.416962 7.257207 2.767150 4.940067 4.603868 34 H 3.018317 2.591063 4.493882 2.424786 2.777544 35 H 6.287532 2.659528 4.490154 6.026294 6.333243 36 H 3.733395 5.618761 2.992392 3.325659 4.054968 37 H 2.445607 6.607525 8.067392 5.293546 6.157139 38 H 4.431846 8.172038 9.332539 7.231093 8.160617 39 H 6.776291 9.927205 11.027601 9.501168 10.452621 40 H 7.123337 8.912742 8.794527 9.049407 9.978245 41 H 4.920908 6.877528 6.526387 6.601922 7.519168 42 H 5.270426 6.508564 2.253991 3.352108 3.524832 43 H 4.699493 6.960441 3.827753 2.595179 2.697333 6 7 8 9 10 6 N 0.000000 7 N 2.252006 0.000000 8 N 2.186433 1.354614 0.000000 9 N 8.171863 6.618272 6.149018 0.000000 10 N 15.652377 14.222927 13.669838 7.606355 0.000000 11 C 1.355071 1.320910 2.090696 7.804235 15.387643 12 C 1.323236 2.200136 1.340132 7.186963 14.582784 13 C 3.609589 2.432442 1.452929 4.917384 12.368993 14 C 4.477749 2.869554 2.437268 3.778314 11.369760 15 C 4.908394 3.725868 3.280291 3.578672 10.915950 16 C 5.522643 4.199279 4.191033 3.980180 11.028070 17 C 6.093369 5.139324 5.117476 4.768916 11.223418 18 C 6.353789 5.807905 5.486579 5.035140 11.068645 19 C 5.624779 5.333132 4.734224 4.995106 11.290556 20 C 4.742565 4.251828 3.527625 4.469350 11.360324 21 C 5.768895 4.327076 3.756182 2.409086 9.943302 22 C 7.077014 5.392093 5.045143 1.301678 8.865118 23 C 9.189219 7.256840 7.183250 2.307305 7.754983 24 C 9.291997 7.566048 7.256614 1.377056 6.853000 25 C 10.617000 8.979091 8.586355 2.459680 5.377223 26 C 11.798341 10.040680 9.746010 3.737645 4.819711 27 C 13.030350 11.342277 10.983310 4.877208 3.497730 28 C 13.199811 11.688836 11.193554 5.074697 2.582836 29 C 12.164029 10.800225 10.208012 4.229643 3.498261 30 C 10.838743 9.426876 8.867657 2.846055 4.820450 31 C 14.556762 13.094288 12.563942 6.476160 1.147951 32 H 2.151204 2.100230 3.131404 8.553960 16.134058 33 H 2.151205 3.228117 2.128581 7.334209 14.506062 34 H 5.847374 4.195233 4.457694 4.074895 11.126563 35 H 7.381427 6.887594 6.570710 5.489025 10.807579 36 H 6.016190 4.873098 4.029886 2.575938 9.723057 37 H 10.051065 8.035659 8.076336 3.350297 7.718307 38 H 11.845868 9.956792 9.790313 4.092042 5.621448 39 H 13.941842 12.180410 11.882527 5.839443 3.482461 40 H 12.476521 11.272833 10.585967 4.862234 3.483526 41 H 10.059997 8.800924 8.147741 2.480002 5.636800 42 H 3.934416 3.308106 2.069359 4.966395 12.158250 43 H 4.156219 2.791800 2.085183 5.149974 12.499487 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480972 2.536707 0.000000 14 C 4.054123 3.612073 1.517844 0.000000 15 C 4.643518 4.112267 2.696270 1.578182 0.000000 16 C 5.018927 5.024598 3.890524 2.589605 1.476076 17 C 5.721412 5.707786 4.983723 3.826446 2.448064 18 C 6.284817 5.840138 5.305647 4.376425 2.812235 19 C 5.786338 4.939969 4.521228 3.907041 2.443107 20 C 4.862769 3.894223 3.188279 2.690079 1.467002 21 C 5.469254 4.784537 2.599285 1.466896 1.586810 22 C 6.605583 6.170897 3.887897 2.619226 2.679990 23 C 8.504973 8.403964 6.089531 4.792417 4.887696 24 C 8.791039 8.374809 6.050725 4.834434 4.713495 25 C 10.188382 9.645535 7.336111 6.189513 5.938777 26 C 11.279364 10.864692 8.501227 7.333339 7.179181 27 C 12.568870 12.057119 9.711794 8.584623 8.344988 28 C 12.871837 12.164420 9.906111 8.852011 8.464193 29 C 11.937091 11.096697 8.933615 7.938900 7.449821 30 C 10.574045 9.793582 7.604952 6.569464 6.120828 31 C 14.266528 13.500408 11.267715 10.246735 9.817972 32 H 1.080246 3.137528 4.463075 4.870404 5.410022 33 H 3.151428 1.079548 2.875782 4.061380 4.423288 34 H 5.108864 5.453919 4.159873 2.758237 2.217404 35 H 7.335388 6.886751 6.353187 5.387836 3.813731 36 H 5.941096 4.879652 2.756999 2.175029 2.211891 37 H 9.279951 9.328530 7.031270 5.733204 5.865889 38 H 11.216612 10.979207 8.586862 7.387824 7.377863 39 H 13.423178 12.993683 10.617158 9.476221 9.294307 40 H 12.357971 11.375500 9.327589 8.418922 7.829184 41 H 9.894950 8.987048 6.909780 5.948556 5.392358 42 H 4.146768 2.666845 1.086033 2.177909 2.916921 43 H 3.904190 3.176301 1.092793 2.119451 3.567892 16 17 18 19 20 16 C 0.000000 17 C 1.347088 0.000000 18 C 2.412409 1.445839 0.000000 19 C 2.785137 2.390170 1.354037 0.000000 20 C 2.439428 2.727587 2.345796 1.339288 0.000000 21 C 2.639275 3.742477 4.076587 3.661244 2.644311 22 C 3.098749 4.148652 4.668455 4.602334 3.857276 23 C 4.749226 5.610033 6.343295 6.642060 6.123414 24 C 4.810957 5.547761 5.976450 6.152599 5.719860 25 C 6.043311 6.594373 6.831090 7.029820 6.759607 26 C 7.158678 7.709725 8.055849 8.351446 8.087539 27 C 8.345144 8.784212 8.995950 9.293005 9.131689 28 C 8.574738 8.895556 8.880436 9.097285 9.043846 29 C 7.678546 7.958575 7.794849 7.908410 7.885956 30 C 6.372116 6.757697 6.694300 6.785147 6.656443 31 C 9.929593 10.173640 10.073070 10.293478 10.315161 32 H 5.543472 6.167390 6.856751 6.517485 5.702827 33 H 5.510174 6.108647 5.995730 4.914428 3.918217 34 H 1.082047 2.112297 3.396594 3.867109 3.430187 35 H 3.310413 2.180539 1.088826 2.160922 3.326600 36 H 3.477905 4.396287 4.395727 3.717528 2.708427 37 H 5.579932 6.386045 7.206250 7.610468 7.134955 38 H 7.260439 7.901310 8.426955 8.776996 8.433083 39 H 9.229559 9.678309 9.960916 10.308983 10.139692 40 H 8.137302 8.313513 7.963181 8.000384 8.074629 41 H 5.781828 6.127833 5.909907 5.875196 5.766639 42 H 4.309661 5.251547 5.279777 4.283444 2.976562 43 H 4.675627 5.871684 6.293828 5.559892 4.224983 21 22 23 24 25 21 C 0.000000 22 C 1.477318 0.000000 23 C 3.889194 2.423790 0.000000 24 C 3.612461 2.217088 1.367519 0.000000 25 C 4.864789 3.588821 2.539596 1.475929 0.000000 26 C 6.094270 4.721371 3.027960 2.508392 1.400687 27 C 7.279983 5.974018 4.409333 3.779556 2.421926 28 C 7.451517 6.309359 5.209178 4.270187 2.794387 29 C 6.492286 5.521699 4.950876 3.765438 2.422105 30 C 5.132606 4.136862 3.768916 2.486357 1.400123 31 C 8.829358 7.726977 6.619952 5.705057 4.229272 32 H 6.294328 7.318583 9.048170 9.453294 10.878552 33 H 5.001592 6.454946 8.791582 8.601741 9.777676 34 H 2.952953 3.062472 4.298707 4.663427 5.988209 35 H 4.927771 5.331513 6.761094 6.309830 6.976238 36 H 1.085130 2.130287 4.480417 3.913991 4.952912 37 H 4.931730 3.482768 1.080098 2.211496 2.943648 38 H 6.289300 4.841001 2.736579 2.738287 2.162886 39 H 8.220841 6.865366 5.070165 4.653103 3.404464 40 H 6.952990 6.157288 5.890312 4.632796 3.404772 41 H 4.483912 3.744122 4.036153 2.679313 2.147790 42 H 2.759052 4.154189 6.485899 6.218815 7.372243 43 H 3.083825 4.120922 6.096625 6.160516 7.452121 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788625 2.426201 1.399286 0.000000 30 C 2.413392 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453668 1.434885 2.453926 3.720035 32 H 11.912109 13.227203 13.597670 12.712450 11.340193 33 H 11.050202 12.174391 12.167330 11.030890 9.782996 34 H 6.958998 8.218455 8.622267 7.870999 6.545888 35 H 8.153932 8.973762 8.766854 7.691529 6.723520 36 H 6.256158 7.326019 7.327172 6.256810 4.969031 37 H 2.921774 4.252089 5.282699 5.304554 4.305230 38 H 1.084237 2.130914 3.384555 3.872704 3.402243 39 H 2.146559 1.083912 2.157725 3.408186 3.872200 40 H 3.872656 3.408350 2.157133 1.084037 2.147403 41 H 3.392903 3.871567 3.392107 2.144330 1.083297 42 H 8.614262 9.736375 9.782540 8.714623 7.446610 43 H 8.520812 9.748991 10.032009 9.148797 7.830893 31 32 33 34 35 31 C 0.000000 32 H 15.004798 0.000000 33 H 13.455578 4.167121 0.000000 34 H 10.008613 5.502033 6.079439 0.000000 35 H 9.869307 7.868983 6.989690 4.191372 0.000000 36 H 8.644906 6.863982 4.862440 3.962413 5.183514 37 H 6.622036 9.745023 9.770014 5.003683 7.564443 38 H 4.582549 11.781058 11.257995 6.901272 8.593855 39 H 2.675722 14.044643 13.147308 9.022409 9.925542 40 H 2.676287 13.174287 11.216025 8.453699 7.782629 41 H 4.595493 10.705476 8.910144 6.111203 5.970165 42 H 11.090917 5.195880 2.573439 4.785729 6.274758 43 H 11.396479 4.810595 3.531267 4.753252 7.328243 36 37 38 39 40 36 H 0.000000 37 H 5.552353 0.000000 38 H 6.593773 2.277474 0.000000 39 H 8.315385 4.704925 2.453490 0.000000 40 H 6.587595 6.322405 4.956707 4.303558 0.000000 41 H 4.190973 4.777766 4.296504 4.955467 2.475097 42 H 2.491846 7.491208 8.826813 10.691307 8.993555 43 H 3.229233 6.972344 8.523536 10.600366 9.605982 41 42 43 41 H 0.000000 42 H 6.653369 0.000000 43 H 7.231560 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258531 0.0643781 0.0619954 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2857603041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2516069502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2824 1256. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464446 A.U. after 11 cycles NFock= 11 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 0.000021732 -0.000000392 -0.000017846 2 9 -0.000003615 -0.000002764 -0.000001138 3 9 0.000001002 0.000001964 -0.000000588 4 8 0.000004878 -0.000000430 -0.000005481 5 1 0.000000047 0.000002481 0.000001324 6 7 -0.000000390 0.000001870 -0.000001042 7 7 -0.000002075 0.000004463 -0.000001300 8 7 0.000000105 0.000001011 -0.000001067 9 7 -0.000003299 -0.000007520 -0.000001209 10 7 -0.008301406 0.011923785 0.026484076 11 6 0.000000898 0.000001954 -0.000000398 12 6 0.000003654 -0.000001074 0.000000715 13 6 0.000000191 -0.000000040 0.000002781 14 6 -0.000008403 -0.000000310 -0.000004762 15 6 -0.000002838 0.000013746 0.000003702 16 6 0.000003476 -0.000000636 -0.000001953 17 6 0.000002098 0.000001721 0.000000376 18 6 -0.000002552 -0.000003290 -0.000000158 19 6 -0.000001804 0.000004613 -0.000000624 20 6 -0.000002615 -0.000007483 0.000000383 21 6 0.000009311 -0.000010203 0.000000472 22 6 -0.000002280 -0.000015438 -0.000022626 23 6 -0.000001660 0.000018580 0.000003981 24 6 -0.000004333 -0.000023148 -0.000007086 25 6 -0.000019028 0.000030133 0.000066412 26 6 0.000053933 0.000000017 -0.000113208 27 6 0.000038517 0.000321752 0.000048301 28 6 0.000205957 -0.000292492 -0.000654056 29 6 -0.000129312 -0.000200356 0.000232797 30 6 0.000007224 -0.000087151 -0.000084920 31 6 0.008122425 -0.011672427 -0.025917366 32 1 0.000000964 0.000001412 -0.000000194 33 1 -0.000000773 0.000002357 0.000000065 34 1 0.000000396 -0.000000142 0.000003640 35 1 -0.000001966 -0.000001124 0.000000317 36 1 0.000006111 -0.000003888 -0.000000148 37 1 0.000001247 0.000002658 -0.000000186 38 1 0.000006746 -0.000010763 -0.000014414 39 1 -0.000003285 -0.000005044 0.000009315 40 1 -0.000001367 0.000008661 0.000004965 41 1 0.000002691 -0.000006739 -0.000011344 42 1 -0.000004407 0.000004400 -0.000001901 43 1 0.000003806 0.000005275 0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484076 RMS 0.003722173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207951 RMS 0.001967019 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 -- RFO/linear search Update second derivatives using D2CorX and points 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329690 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99864 0.00000 0.00000 0.00001 0.00001 2.99864 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53089 R32 2.79173 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27726 -0.00000 0.00000 -0.00000 -0.00000 2.27726 A8 1.94932 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92395 A16 1.89048 -0.00000 0.00000 -0.00000 -0.00000 1.89048 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90539 A18 1.96294 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00360 0.00000 0.00000 0.00000 0.00000 2.00360 A23 2.00846 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A25 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A26 2.02320 0.00000 0.00000 0.00000 0.00000 2.02321 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16537 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A30 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16494 -0.00000 0.00000 -0.00000 -0.00000 2.16494 A40 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12865 0.00000 0.00000 0.00001 0.00001 2.12866 A47 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A48 1.94708 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19517 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09556 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10214 -0.00001 0.00000 -0.00001 -0.00001 2.10213 A54 2.24926 -0.00001 0.00000 -0.00002 -0.00002 2.24924 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07829 A57 2.20782 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10749 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10274 -0.00001 0.00000 -0.00002 -0.00002 2.10272 A63 2.07289 0.00002 0.00000 0.00003 0.00003 2.07292 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09888 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 3.13230 -0.00000 0.00000 -0.00000 -0.00000 3.13230 D3 -0.00750 -0.00000 0.00000 -0.00000 -0.00000 -0.00750 D4 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D5 -0.84862 -0.00000 0.00000 -0.00000 -0.00000 -0.84862 D6 1.67863 -0.00000 0.00000 -0.00000 -0.00000 1.67863 D7 2.90054 0.00000 0.00000 0.00000 0.00000 2.90054 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13456 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 -0.00000 0.00000 -0.00000 -0.00000 -3.11913 D19 0.02081 -0.00000 0.00000 -0.00000 -0.00000 0.02081 D20 -0.84223 0.00000 0.00000 0.00000 0.00000 -0.84223 D21 -2.99667 0.00000 0.00000 0.00000 0.00000 -2.99667 D22 1.21361 0.00000 0.00000 0.00001 0.00001 1.21361 D23 2.27036 0.00000 0.00000 0.00000 0.00000 2.27036 D24 0.11592 0.00000 0.00000 0.00000 0.00000 0.11593 D25 -1.95698 0.00000 0.00000 0.00001 0.00001 -1.95698 D26 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13035 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D30 1.17842 -0.00000 0.00000 -0.00000 -0.00000 1.17842 D31 -1.30563 -0.00000 0.00000 -0.00000 -0.00000 -1.30563 D32 -2.61156 -0.00000 0.00000 -0.00000 -0.00000 -2.61156 D33 -2.99309 -0.00000 0.00000 -0.00000 -0.00000 -2.99309 D34 0.80604 -0.00000 0.00000 -0.00000 -0.00000 0.80604 D35 -0.49989 -0.00000 0.00000 -0.00000 -0.00000 -0.49989 D36 -0.89600 -0.00000 0.00000 -0.00000 -0.00000 -0.89600 D37 2.90313 -0.00000 0.00000 -0.00000 -0.00000 2.90313 D38 1.59720 -0.00000 0.00000 -0.00000 -0.00000 1.59720 D39 -0.03283 0.00000 0.00000 0.00001 0.00001 -0.03283 D40 -2.58399 0.00000 0.00000 0.00001 0.00001 -2.58398 D41 2.44149 0.00000 0.00000 0.00000 0.00000 2.44150 D42 -0.10966 0.00000 0.00000 0.00001 0.00001 -0.10965 D43 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08206 D44 2.67898 -0.00000 0.00000 -0.00000 -0.00000 2.67897 D45 -2.39985 -0.00000 0.00000 -0.00000 -0.00000 -2.39985 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87279 0.00000 0.00000 0.00000 0.00000 -2.87279 D48 0.28487 0.00000 0.00000 0.00000 0.00000 0.28487 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90600 0.00000 0.00000 0.00000 0.00000 2.90600 D51 2.31289 0.00000 0.00000 0.00000 0.00000 2.31289 D52 -0.81264 0.00000 0.00000 0.00000 0.00000 -0.81263 D53 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D54 3.06246 0.00000 0.00000 0.00000 0.00000 3.06246 D55 -2.55513 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28070 -0.00000 0.00000 -0.00000 -0.00000 2.28070 D62 -0.05605 0.00000 0.00000 0.00000 0.00000 -0.05605 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 0.00000 0.00000 0.00000 0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91800 -0.00000 0.00000 -0.00000 -0.00000 2.91800 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45772 0.00000 0.00000 0.00000 0.00000 0.45772 D69 0.48161 -0.00000 0.00000 -0.00000 -0.00000 0.48161 D70 -2.49317 -0.00000 0.00000 -0.00000 -0.00000 -2.49317 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79693 0.00000 0.00000 0.00000 0.00000 2.79693 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05370 0.00001 0.00000 0.00001 0.00001 -0.05369 D76 3.07122 0.00001 0.00000 0.00001 0.00001 3.07123 D77 1.28354 0.00001 0.00000 0.00002 0.00002 1.28356 D78 -1.87471 0.00001 0.00000 0.00001 0.00001 -1.87470 D79 -2.67143 0.00001 0.00000 0.00001 0.00001 -2.67142 D80 0.45350 0.00001 0.00000 0.00001 0.00001 0.45351 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D83 -3.12262 0.00000 0.00000 0.00000 0.00000 -3.12262 D84 0.00915 0.00000 0.00000 0.00000 0.00000 0.00916 D85 -2.95819 0.00001 0.00000 0.00002 0.00002 -2.95817 D86 0.18401 0.00001 0.00000 0.00002 0.00002 0.18403 D87 0.19363 0.00001 0.00000 0.00002 0.00002 0.19364 D88 -2.94736 0.00001 0.00000 0.00002 0.00002 -2.94734 D89 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02131 0.00000 0.00000 0.00000 0.00000 0.02131 D91 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D92 -3.12089 0.00000 0.00000 0.00000 0.00000 -3.12089 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12516 -0.00000 0.00000 -0.00000 -0.00000 3.12515 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044156 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725635 5.241727 7.313418 2 9 0 -1.079822 8.010542 3.879168 3 9 0 3.942201 9.709429 4.071875 4 8 0 3.115247 5.632479 4.850735 5 1 0 3.283942 5.417938 3.911559 6 7 0 5.204005 7.490461 0.928415 7 7 0 4.350144 6.050561 2.434781 8 7 0 4.957127 7.085959 3.062876 9 7 0 2.066938 7.504815 8.474178 10 7 0 -0.540044 9.416192 15.389102 11 6 0 4.522226 6.342119 1.157994 12 6 0 5.455171 7.931684 2.150377 13 6 0 4.961200 7.154905 4.514165 14 6 0 3.563166 6.916410 5.054974 15 6 0 2.449218 8.029856 4.954914 16 6 0 1.092823 7.556890 4.615373 17 6 0 0.153564 8.431103 4.205256 18 6 0 0.394185 9.849970 4.344424 19 6 0 1.683445 10.263427 4.327595 20 6 0 2.691647 9.393739 4.472069 21 6 0 3.118613 7.538176 6.307000 22 6 0 2.337461 6.871983 7.369298 23 6 0 1.065802 5.465950 8.879507 24 6 0 1.345546 6.720489 9.346382 25 6 0 0.942837 7.281907 10.650664 26 6 0 0.403264 6.471725 11.657724 27 6 0 0.019209 7.014038 12.873490 28 6 0 0.177078 8.386143 13.100847 29 6 0 0.721512 9.205406 12.105942 30 6 0 1.099942 8.651867 10.892852 31 6 0 -0.217264 8.952658 14.359448 32 1 0 4.143027 5.703151 0.373865 33 1 0 5.980151 8.836858 2.415861 34 1 0 0.857183 6.505384 4.713516 35 1 0 -0.446895 10.487436 4.612307 36 1 0 3.763448 8.311475 6.711603 37 1 0 0.507930 4.673800 9.356877 38 1 0 0.288848 5.404715 11.502840 39 1 0 -0.396363 6.379412 13.647721 40 1 0 0.844438 10.267615 12.284149 41 1 0 1.521835 9.280295 10.117849 42 1 0 5.361055 8.120694 4.808846 43 1 0 5.604326 6.364615 4.909166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227906 0.000000 3 F 5.948204 5.305099 0.000000 4 O 2.854561 4.919119 4.232256 0.000000 5 H 3.745933 5.075932 4.344640 0.978027 0.000000 6 N 7.610790 6.961603 4.049359 4.816596 4.108666 7 N 5.598514 5.950824 4.029120 2.745286 1.928178 8 N 5.648968 6.161651 2.988436 2.949841 2.510399 9 N 2.566207 5.592135 5.268511 4.211168 5.162717 10 N 9.368892 11.608005 12.176048 11.778575 12.741385 11 C 6.849893 6.447587 4.490647 4.014911 3.157464 12 C 6.913921 6.760257 3.023509 4.248943 3.759643 13 C 4.686678 6.134271 2.785601 2.416319 2.488650 14 C 3.358818 4.912941 2.985148 1.375072 1.905461 15 C 3.722872 3.689407 2.414482 2.490354 2.933848 16 C 3.611078 2.338415 3.612170 2.801599 3.141890 17 C 4.722732 1.343297 4.000710 4.125592 4.354846 18 C 5.641240 2.402635 3.561243 5.044577 5.308575 19 C 5.842465 3.593359 2.339719 4.875388 5.119906 20 C 5.123051 4.060634 1.350445 3.803932 4.058568 21 C 2.868265 4.872818 3.223108 2.398416 3.203261 22 C 1.742179 5.015491 4.636733 2.912814 3.868596 23 C 1.714144 6.006832 7.028094 4.523159 5.440860 24 C 2.542469 6.118584 6.595211 4.952419 5.915346 25 C 3.989025 7.104591 7.626895 6.409303 7.373649 26 C 4.704737 8.066811 8.975072 7.375249 8.331377 27 C 6.080080 9.115849 10.006169 8.709693 9.670689 28 C 6.766071 9.314518 9.871656 9.180406 10.144253 29 C 6.299786 8.506016 8.670243 8.434086 9.383969 30 C 4.983262 7.372546 7.464758 7.048783 7.997913 31 C 8.197097 10.557833 11.122410 10.608715 11.571995 32 H 7.363022 6.699952 5.455811 4.593875 3.651664 33 H 7.417003 7.257223 2.767129 4.940073 4.603875 34 H 3.018366 2.591067 4.493879 2.424798 2.777558 35 H 6.287556 2.659529 4.490159 6.026302 6.333246 36 H 3.733392 5.618764 2.992389 3.325660 4.054963 37 H 2.445623 6.607579 8.067405 5.293627 6.157230 38 H 4.431949 8.172145 9.332566 7.231245 8.160778 39 H 6.776474 9.927352 11.027647 9.501383 10.452843 40 H 7.123498 8.912960 8.794837 9.049680 9.978517 41 H 4.921016 6.877648 6.526572 6.602122 7.519366 42 H 5.270446 6.508558 2.253964 3.352106 3.524827 43 H 4.699527 6.960447 3.827728 2.595178 2.697332 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186434 1.354614 0.000000 9 N 8.171899 6.618323 6.149050 0.000000 10 N 15.678457 14.249766 13.696157 7.633210 0.000000 11 C 1.355071 1.320910 2.090697 7.804284 15.414310 12 C 1.323236 2.200135 1.340132 7.186988 14.608566 13 C 3.609592 2.432448 1.452931 4.917407 12.395215 14 C 4.477764 2.869571 2.437278 3.778343 11.396467 15 C 4.908410 3.725882 3.280298 3.578691 10.942116 16 C 5.522670 4.199303 4.191046 3.980200 11.054253 17 C 6.093394 5.139343 5.117486 4.768931 11.248551 18 C 6.353799 5.807912 5.486579 5.035148 11.092604 19 C 5.624776 5.333129 4.734217 4.995113 11.314532 20 C 4.742562 4.251822 3.527616 4.469359 11.385339 21 C 5.768909 4.327095 3.756192 2.409106 9.969819 22 C 7.077045 5.392132 5.045167 1.301698 8.892147 23 C 9.189300 7.256939 7.183316 2.307279 7.781901 24 C 9.292079 7.566151 7.256689 1.377067 6.880169 25 C 10.617117 8.979237 8.586469 2.459753 5.404341 26 C 11.798433 10.040813 9.746095 3.737653 4.845915 27 C 13.030499 11.342483 10.983458 4.877294 3.522984 28 C 13.200013 11.689071 11.193758 5.074877 2.609861 29 C 12.164328 10.800526 10.208307 4.229880 3.523506 30 C 10.838921 9.427066 8.867833 2.846190 4.846649 31 C 14.557500 13.095077 12.564689 6.476899 1.174410 32 H 2.151204 2.100230 3.131405 8.554017 16.160915 33 H 2.151205 3.228116 2.128580 7.334220 14.531123 34 H 5.847412 4.195268 4.457714 4.074917 11.153170 35 H 7.381436 6.887602 6.570711 5.489029 10.830307 36 H 6.016189 4.873104 4.029884 2.575950 9.748817 37 H 10.051153 8.035763 8.076405 3.350270 7.744435 38 H 11.845993 9.956954 9.790423 4.092043 5.646419 39 H 13.941998 12.180620 11.882677 5.839515 3.503582 40 H 12.476823 11.273135 10.586266 4.862453 3.504632 41 H 10.060198 8.801139 8.147944 2.480145 5.661794 42 H 3.934413 3.308108 2.069359 4.966404 12.183722 43 H 4.156220 2.791807 2.085184 5.149999 12.525752 11 12 13 14 15 11 C 0.000000 12 C 2.093305 0.000000 13 C 3.480977 2.536707 0.000000 14 C 4.054141 3.612083 1.517844 0.000000 15 C 4.643535 4.112276 2.696266 1.578181 0.000000 16 C 5.018959 5.024615 3.890524 2.589607 1.476074 17 C 5.721439 5.707800 4.983720 3.826448 2.448063 18 C 6.284829 5.840140 5.305639 4.376425 2.812236 19 C 5.786338 4.939962 4.521216 3.907039 2.443108 20 C 4.862767 3.894217 3.188263 2.690071 1.467000 21 C 5.469273 4.784545 2.599285 1.466899 1.586813 22 C 6.605623 6.170917 3.887909 2.619242 2.680002 23 C 8.505075 8.404022 6.089573 4.792465 4.887728 24 C 8.791141 8.374873 6.050784 4.834502 4.713547 25 C 10.188524 9.645634 7.336211 6.189626 5.938871 26 C 11.279494 10.864755 8.501291 7.333420 7.179232 27 C 12.569069 12.057234 9.711922 8.584775 8.345099 28 C 12.872067 12.164604 9.906305 8.852220 8.464384 29 C 11.937395 11.096989 8.933901 7.939185 7.450107 30 C 10.574235 9.793751 7.605121 6.569636 6.120993 31 C 14.267308 13.501122 11.268451 10.247497 9.818704 32 H 1.080246 3.137528 4.463080 4.870423 5.410042 33 H 3.151427 1.079548 2.875779 4.061385 4.423294 34 H 5.108907 5.453944 4.159876 2.758239 2.217400 35 H 7.335400 6.886752 6.353180 5.387836 3.813732 36 H 5.941101 4.879646 2.756991 2.175026 2.211892 37 H 9.280062 9.328593 7.031313 5.733249 5.865918 38 H 11.216775 10.979299 8.586944 7.387920 7.377933 39 H 13.423383 12.993803 10.617284 9.476368 9.294418 40 H 12.358276 11.375797 9.327880 8.419206 7.829468 41 H 9.895162 8.987241 6.909978 5.948756 5.392545 42 H 4.146768 2.666841 1.086034 2.177907 2.916913 43 H 3.904195 3.176298 1.092793 2.119451 3.567889 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412410 1.445839 0.000000 19 C 2.785138 2.390171 1.354039 0.000000 20 C 2.439424 2.727585 2.345798 1.339291 0.000000 21 C 2.639276 3.742481 4.076591 3.661249 2.644312 22 C 3.098763 4.148665 4.668467 4.602346 3.857284 23 C 4.749274 5.610074 6.343317 6.642075 6.123431 24 C 4.811017 5.547810 5.976480 6.152626 5.719893 25 C 6.043414 6.594459 6.831151 7.029877 6.759675 26 C 7.158756 7.709786 8.055866 8.351447 8.087552 27 C 8.345288 8.784327 8.996003 9.293037 9.131745 28 C 8.574936 8.895736 8.880590 9.097433 9.044010 29 C 7.678809 7.958828 7.795111 7.908691 7.886248 30 C 6.372266 6.757834 6.694435 6.785293 6.656602 31 C 9.930332 10.174338 10.073715 10.294119 10.315841 32 H 5.543508 6.167422 6.856767 6.517488 5.702826 33 H 5.510186 6.108657 5.995729 4.914418 3.918210 34 H 1.082046 2.112298 3.396594 3.867110 3.430182 35 H 3.310414 2.180539 1.088826 2.160924 3.326603 36 H 3.477904 4.396288 4.395728 3.717529 2.708425 37 H 5.579980 6.386087 7.206272 7.610483 7.134970 38 H 7.260540 7.901396 8.426998 8.777022 8.433118 39 H 9.229705 9.678430 9.960977 10.309022 10.139752 40 H 8.137558 8.313760 7.963440 8.000669 8.074926 41 H 5.781992 6.127973 5.910039 5.875348 5.766816 42 H 4.309653 5.251537 5.279761 4.283424 2.976542 43 H 4.675628 5.871684 6.293822 5.559881 4.224968 21 22 23 24 25 21 C 0.000000 22 C 1.477325 0.000000 23 C 3.889208 2.423793 0.000000 24 C 3.612509 2.217139 1.367515 0.000000 25 C 4.864884 3.588924 2.539649 1.475980 0.000000 26 C 6.094316 4.721432 3.028041 2.508402 1.400608 27 C 7.280097 5.974160 4.409516 3.779660 2.421940 28 C 7.451713 6.309563 5.209325 4.270331 2.794480 29 C 6.492570 5.521951 4.950954 3.765554 2.422120 30 C 5.132775 4.137013 3.768925 2.486385 1.400046 31 C 8.830104 7.727743 6.620660 5.705767 4.229931 32 H 6.294350 7.318629 9.048289 9.453409 10.878708 33 H 5.001594 6.454957 8.791619 8.601785 9.777750 34 H 2.952951 3.062482 4.298770 4.663499 5.988327 35 H 4.927775 5.331524 6.761107 6.309850 6.976284 36 H 1.085130 2.130291 4.480414 3.914019 4.952985 37 H 4.931741 3.482766 1.080095 2.211481 2.943680 38 H 6.289354 4.841059 2.736655 2.738281 2.162811 39 H 8.220947 6.865494 5.070326 4.653182 3.404454 40 H 6.953274 6.157531 5.890380 4.632891 3.404763 41 H 4.484111 3.744295 4.036172 2.679336 2.147716 42 H 2.759047 4.154192 6.485918 6.218851 7.372317 43 H 3.083822 4.120933 6.096672 6.160580 7.452229 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788404 2.425790 1.399085 0.000000 30 C 2.413174 2.788081 2.407806 1.386074 0.000000 31 C 3.720133 2.454025 1.435451 2.454276 3.720590 32 H 11.912263 13.227431 13.597915 12.712757 11.340388 33 H 11.050229 12.174461 12.167487 11.031173 9.783151 34 H 6.959110 8.218644 8.622478 7.871244 6.546031 35 H 8.153933 8.973789 8.766989 7.691771 6.723636 36 H 6.256168 7.326085 7.327351 6.257106 4.969203 37 H 2.921880 4.252308 5.282827 5.304567 4.305197 38 H 1.084246 2.131034 3.384528 3.872490 3.402051 39 H 2.146628 1.083921 2.157516 3.407781 3.871987 40 H 3.872444 3.407945 2.156920 1.084046 2.147470 41 H 3.392710 3.871351 3.392073 2.144443 1.083303 42 H 8.614286 9.736451 9.782707 8.714904 7.446768 43 H 8.520890 9.749140 10.032210 9.149074 7.831060 31 32 33 34 35 31 C 0.000000 32 H 15.005598 0.000000 33 H 13.456248 4.167121 0.000000 34 H 10.009375 5.502083 6.079456 0.000000 35 H 9.869906 7.869000 6.989686 4.191373 0.000000 36 H 8.645618 6.863990 4.862427 3.962410 5.183516 37 H 6.622707 9.745153 9.770054 5.003747 7.564457 38 H 4.583040 11.781249 11.258051 6.901405 8.593883 39 H 2.675860 14.044880 13.147382 9.022598 9.925580 40 H 2.676413 13.174593 11.216315 8.453936 7.782868 41 H 4.595973 10.705692 8.910322 6.111360 5.970267 42 H 11.091609 5.195880 2.573432 4.785726 6.274742 43 H 11.397224 4.810602 3.531260 4.753258 7.328238 36 37 38 39 40 36 H 0.000000 37 H 5.552347 0.000000 38 H 6.593789 2.277584 0.000000 39 H 8.315446 4.705125 2.453582 0.000000 40 H 6.587896 6.322415 4.956503 4.303143 0.000000 41 H 4.191176 4.777748 4.296344 4.955260 2.475181 42 H 2.491832 7.491227 8.826855 10.691381 8.993845 43 H 3.229222 6.972392 8.523629 10.600511 9.606265 41 42 43 41 H 0.000000 42 H 6.653555 0.000000 43 H 7.231757 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257715 0.0643211 0.0619428 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4144296730 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3802865546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000088 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2931 1786. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452175 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005500 -0.000006105 0.000026808 2 9 0.000003477 -0.000000495 0.000001012 3 9 -0.000003875 0.000000028 0.000000253 4 8 0.000000431 0.000000897 0.000003333 5 1 0.000000259 -0.000000109 -0.000002368 6 7 0.000000187 0.000002255 0.000001025 7 7 -0.000003849 0.000003046 0.000000763 8 7 -0.000002079 0.000001120 0.000001029 9 7 -0.000003809 0.000011395 -0.000002333 10 7 0.009152889 -0.013152082 -0.029207403 11 6 0.000000337 0.000001186 0.000000171 12 6 0.000004400 0.000000518 -0.000000470 13 6 0.000003964 -0.000000540 0.000002313 14 6 -0.000009886 -0.000000511 -0.000013155 15 6 0.000001255 0.000004123 0.000014277 16 6 -0.000002639 -0.000002352 -0.000001226 17 6 -0.000002442 -0.000004242 -0.000002421 18 6 -0.000000588 0.000002489 0.000000245 19 6 -0.000001594 -0.000006687 -0.000001123 20 6 0.000000858 0.000009218 -0.000001257 21 6 0.000007725 -0.000002854 0.000001830 22 6 -0.000006703 0.000023715 0.000022211 23 6 -0.000005608 -0.000018288 -0.000009460 24 6 0.000010031 0.000022360 0.000009767 25 6 0.000018223 -0.000033935 -0.000074610 26 6 -0.000045773 -0.000005088 0.000129693 27 6 -0.000043071 -0.000357613 -0.000053809 28 6 -0.000227484 0.000319394 0.000721505 29 6 0.000141311 0.000218749 -0.000256399 30 6 -0.000022609 0.000096953 0.000088557 31 6 -0.008958726 0.012867288 0.028582933 32 1 0.000000953 0.000001414 -0.000000031 33 1 -0.000000720 0.000002364 -0.000000114 34 1 -0.000000786 -0.000000352 0.000001285 35 1 -0.000001173 -0.000001867 0.000001161 36 1 0.000005009 -0.000005571 0.000002620 37 1 -0.000000109 -0.000004035 -0.000000814 38 1 -0.000002237 0.000008777 0.000016402 39 1 0.000005759 0.000001814 -0.000010093 40 1 -0.000001788 -0.000011607 -0.000005223 41 1 -0.000003777 0.000006106 0.000013066 42 1 -0.000003937 0.000003647 -0.000001663 43 1 0.000003691 0.000005477 0.000001713 ------------------------------------------------------------------- Cartesian Forces: Max 0.029207403 RMS 0.004104851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313628 RMS 0.002169248 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 -- RFO/linear search Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329769 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99864 -0.00001 0.00000 -0.00001 -0.00001 2.99863 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53089 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79173 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A7 2.27726 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94932 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92395 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A17 1.90539 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00360 -0.00000 0.00000 -0.00000 -0.00000 2.00360 A23 2.00846 -0.00000 0.00000 -0.00000 -0.00000 2.00846 A24 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11372 0.00000 0.00000 0.00000 0.00000 2.11372 A26 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A27 2.16537 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A30 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16494 0.00000 0.00000 0.00000 0.00000 2.16494 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12866 -0.00001 0.00000 -0.00001 -0.00001 2.12865 A47 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94708 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19517 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09556 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10213 0.00001 0.00000 0.00001 0.00001 2.10214 A54 2.24924 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07829 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20782 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10749 A62 2.10272 0.00001 0.00000 0.00002 0.00002 2.10274 A63 2.07292 -0.00002 0.00000 -0.00003 -0.00003 2.07289 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09888 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 3.13230 -0.00000 0.00000 -0.00000 -0.00000 3.13230 D3 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D4 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D5 -0.84862 -0.00000 0.00000 -0.00000 -0.00000 -0.84862 D6 1.67863 0.00000 0.00000 0.00000 0.00000 1.67863 D7 2.90054 -0.00000 0.00000 -0.00000 -0.00000 2.90054 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84223 0.00000 0.00000 0.00001 0.00001 -0.84223 D21 -2.99667 0.00000 0.00000 0.00001 0.00001 -2.99666 D22 1.21361 0.00000 0.00000 0.00000 0.00000 1.21362 D23 2.27036 0.00000 0.00000 0.00001 0.00001 2.27037 D24 0.11593 0.00000 0.00000 0.00001 0.00001 0.11593 D25 -1.95698 0.00000 0.00000 0.00000 0.00000 -1.95697 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00357 D27 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13035 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D30 1.17842 -0.00000 0.00000 -0.00000 -0.00000 1.17842 D31 -1.30563 -0.00000 0.00000 -0.00000 -0.00000 -1.30564 D32 -2.61156 -0.00000 0.00000 -0.00000 -0.00000 -2.61156 D33 -2.99309 -0.00000 0.00000 -0.00000 -0.00000 -2.99309 D34 0.80604 -0.00000 0.00000 -0.00000 -0.00000 0.80603 D35 -0.49989 -0.00000 0.00000 -0.00000 -0.00000 -0.49989 D36 -0.89600 -0.00000 0.00000 -0.00000 -0.00000 -0.89600 D37 2.90313 -0.00000 0.00000 -0.00000 -0.00000 2.90312 D38 1.59720 -0.00000 0.00000 -0.00000 -0.00000 1.59720 D39 -0.03283 -0.00000 0.00000 -0.00000 -0.00000 -0.03283 D40 -2.58398 -0.00000 0.00000 -0.00000 -0.00000 -2.58398 D41 2.44150 0.00000 0.00000 0.00000 0.00000 2.44150 D42 -0.10965 0.00000 0.00000 0.00000 0.00000 -0.10965 D43 0.08206 -0.00000 0.00000 -0.00000 -0.00000 0.08205 D44 2.67897 -0.00000 0.00000 -0.00000 -0.00000 2.67897 D45 -2.39985 -0.00000 0.00000 -0.00000 -0.00000 -2.39985 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87279 -0.00000 0.00000 -0.00000 -0.00000 -2.87279 D48 0.28487 -0.00000 0.00000 -0.00000 -0.00000 0.28487 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90600 0.00000 0.00000 0.00000 0.00000 2.90600 D51 2.31289 0.00000 0.00000 0.00000 0.00000 2.31289 D52 -0.81263 0.00000 0.00000 0.00000 0.00000 -0.81263 D53 0.01613 -0.00000 0.00000 -0.00000 -0.00000 0.01613 D54 3.06246 -0.00000 0.00000 -0.00000 -0.00000 3.06246 D55 -2.55513 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28070 0.00000 0.00000 0.00001 0.00001 2.28070 D62 -0.05605 0.00000 0.00000 0.00000 0.00000 -0.05605 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91800 -0.00000 0.00000 -0.00000 -0.00000 2.91800 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45772 0.00000 0.00000 0.00000 0.00000 0.45772 D69 0.48161 0.00000 0.00000 0.00000 0.00000 0.48161 D70 -2.49317 0.00000 0.00000 0.00000 0.00000 -2.49317 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79693 -0.00000 0.00000 -0.00000 -0.00000 2.79693 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05369 0.00001 0.00000 0.00001 0.00001 -0.05368 D76 3.07123 0.00001 0.00000 0.00001 0.00001 3.07125 D77 1.28356 0.00001 0.00000 0.00001 0.00001 1.28357 D78 -1.87470 0.00001 0.00000 0.00001 0.00001 -1.87469 D79 -2.67142 0.00001 0.00000 0.00001 0.00001 -2.67141 D80 0.45351 0.00001 0.00000 0.00001 0.00001 0.45352 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D83 -3.12262 0.00000 0.00000 0.00000 0.00000 -3.12262 D84 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D85 -2.95817 0.00001 0.00000 0.00001 0.00001 -2.95816 D86 0.18403 0.00001 0.00000 0.00001 0.00001 0.18404 D87 0.19364 0.00001 0.00000 0.00001 0.00001 0.19365 D88 -2.94734 0.00001 0.00000 0.00001 0.00001 -2.94733 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02131 0.00000 0.00000 0.00000 0.00000 0.02131 D91 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D92 -3.12089 0.00000 0.00000 0.00000 0.00000 -3.12089 D93 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12515 0.00000 0.00000 0.00000 0.00000 3.12515 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044205 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725482 5.242042 7.314162 2 9 0 -1.080011 8.010661 3.879815 3 9 0 3.942021 9.709532 4.072332 4 8 0 3.115038 5.632635 4.851495 5 1 0 3.283715 5.418021 3.912331 6 7 0 5.203752 7.490282 0.929016 7 7 0 4.349891 6.050518 2.435512 8 7 0 4.956908 7.085952 3.063512 9 7 0 2.066777 7.505211 8.474780 10 7 0 -0.532784 9.406268 15.365710 11 6 0 4.521954 6.341972 1.158699 12 6 0 5.454953 7.931596 2.150938 13 6 0 4.961010 7.155008 4.514794 14 6 0 3.562979 6.916574 5.055635 15 6 0 2.449042 8.030027 4.955512 16 6 0 1.092637 7.557045 4.616021 17 6 0 0.153380 8.431235 4.205855 18 6 0 0.394014 9.850111 4.344922 19 6 0 1.683275 10.263557 4.328046 20 6 0 2.691473 9.393878 4.472567 21 6 0 3.118448 7.538435 6.307620 22 6 0 2.337299 6.872318 7.369959 23 6 0 1.065647 5.466334 8.880212 24 6 0 1.345394 6.720910 9.346997 25 6 0 0.942687 7.282383 10.651199 26 6 0 0.403099 6.472155 11.658324 27 6 0 0.019038 7.014422 12.873989 28 6 0 0.176938 8.386746 13.101221 29 6 0 0.721435 9.206116 12.106154 30 6 0 1.099817 8.652447 10.893226 31 6 0 -0.217261 8.953118 14.359285 32 1 0 4.142725 5.702950 0.374627 33 1 0 5.979956 8.836780 2.416340 34 1 0 0.856990 6.505547 4.714241 35 1 0 -0.447059 10.487602 4.612771 36 1 0 3.763294 8.311754 6.712166 37 1 0 0.507777 4.674207 9.357628 38 1 0 0.288715 5.405146 11.503476 39 1 0 -0.396523 6.379837 13.648247 40 1 0 0.844354 10.268332 12.284267 41 1 0 1.521707 9.280783 10.118154 42 1 0 5.360885 8.120812 4.809397 43 1 0 5.604130 6.364738 4.909845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227885 0.000000 3 F 5.948190 5.305094 0.000000 4 O 2.854497 4.919105 4.232267 0.000000 5 H 3.745866 5.075918 4.344656 0.978029 0.000000 6 N 7.610718 6.961586 4.049379 4.816578 4.108647 7 N 5.598427 5.950798 4.029134 2.745262 1.928154 8 N 5.648906 6.161642 2.988459 2.949831 2.510391 9 N 2.566213 5.592089 5.268502 4.211126 5.162677 10 N 9.341733 11.583305 12.151388 11.751409 12.714231 11 C 6.849805 6.447558 4.490662 4.014887 3.157438 12 C 6.913865 6.760252 3.023537 4.248933 3.759633 13 C 4.686634 6.134270 2.785624 2.416320 2.488655 14 C 3.358779 4.912935 2.985158 1.375073 1.905464 15 C 3.722852 3.689405 2.414483 2.490353 2.933851 16 C 3.611052 2.338411 3.612172 2.801590 3.141883 17 C 4.722714 1.343294 4.000709 4.125582 4.354838 18 C 5.641231 2.402633 3.561239 5.044570 5.308571 19 C 5.842455 3.593355 2.339715 4.875385 5.119907 20 C 5.123040 4.060632 1.350443 3.803937 4.058578 21 C 2.868258 4.872811 3.223111 2.398413 3.203260 22 C 1.742192 5.015470 4.636729 2.912790 3.868575 23 C 1.714119 6.006781 7.028084 4.523076 5.440772 24 C 2.542427 6.118506 6.595181 4.952324 5.915251 25 C 3.988931 7.104459 7.626830 6.409160 7.373506 26 C 4.704638 8.066710 8.975067 7.375114 8.331239 27 C 6.079881 9.115677 10.006126 8.709475 9.670466 28 C 6.765885 9.314273 9.871496 9.180170 10.144017 29 C 6.299617 8.505703 8.669942 8.433811 9.383692 30 C 4.983174 7.372346 7.464593 7.048609 7.997738 31 C 8.196346 10.557076 11.121743 10.607916 11.571196 32 H 7.362924 6.699913 5.455823 4.593847 3.651634 33 H 7.416964 7.257229 2.767162 4.940069 4.603870 34 H 3.018329 2.591063 4.493883 2.424787 2.777547 35 H 6.287555 2.659528 4.490154 6.026294 6.333241 36 H 3.733391 5.618761 2.992398 3.325660 4.054968 37 H 2.445608 6.607529 8.067396 5.293546 6.157138 38 H 4.431846 8.172046 9.332539 7.231093 8.160617 39 H 6.776291 9.927185 11.027601 9.501169 10.452622 40 H 7.123336 8.912636 8.794525 9.049408 9.978242 41 H 4.920906 6.877428 6.526385 6.601922 7.519165 42 H 5.270419 6.508563 2.253990 3.352108 3.524832 43 H 4.699478 6.960443 3.827751 2.595180 2.697338 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186433 1.354614 0.000000 9 N 8.171866 6.618270 6.149021 0.000000 10 N 15.652379 14.222925 13.669845 7.606356 0.000000 11 C 1.355071 1.320910 2.090696 7.804234 15.387640 12 C 1.323236 2.200136 1.340132 7.186968 14.582793 13 C 3.609589 2.432443 1.452929 4.917389 12.369007 14 C 4.477751 2.869552 2.437269 3.778315 11.369763 15 C 4.908403 3.725867 3.280294 3.578660 10.915931 16 C 5.522656 4.199279 4.191039 3.980158 11.028029 17 C 6.093384 5.139322 5.117482 4.768891 11.223362 18 C 6.353801 5.807901 5.486583 5.035119 11.068592 19 C 5.624786 5.333125 4.734226 4.995093 11.290522 20 C 4.742570 4.251823 3.527627 4.469342 11.360306 21 C 5.768898 4.327074 3.756183 2.409087 9.943304 22 C 7.077017 5.392091 5.045143 1.301678 8.865118 23 C 9.189222 7.256838 7.183250 2.307305 7.754982 24 C 9.291999 7.566046 7.256615 1.377056 6.853000 25 C 10.617002 8.979089 8.586358 2.459681 5.377222 26 C 11.798342 10.040677 9.746010 3.737643 4.819711 27 C 13.030352 11.342275 10.983311 4.877207 3.497729 28 C 13.199813 11.688834 11.193559 5.074697 2.582836 29 C 12.164031 10.800223 10.208021 4.229645 3.498261 30 C 10.838745 9.426874 8.867665 2.846058 4.820450 31 C 14.556764 13.094286 12.563949 6.476161 1.147951 32 H 2.151204 2.100230 3.131404 8.553957 16.134048 33 H 2.151205 3.228117 2.128581 7.334217 14.506077 34 H 5.847390 4.195237 4.457702 4.074870 11.126519 35 H 7.381439 6.887590 6.570714 5.489001 10.807512 36 H 6.016191 4.873095 4.029886 2.575944 9.723069 37 H 10.051068 8.035656 8.076335 3.350297 7.718304 38 H 11.845868 9.956789 9.790308 4.092038 5.621449 39 H 13.941844 12.180408 11.882527 5.839442 3.482461 40 H 12.476523 11.272831 10.585979 4.862237 3.483526 41 H 10.060000 8.800922 8.147752 2.480007 5.636801 42 H 3.934414 3.308105 2.069359 4.966401 12.158267 43 H 4.156218 2.791805 2.085183 5.149981 12.499509 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480973 2.536707 0.000000 14 C 4.054123 3.612076 1.517844 0.000000 15 C 4.643520 4.112277 2.696270 1.578182 0.000000 16 C 5.018933 5.024611 3.890526 2.589605 1.476076 17 C 5.721418 5.707801 4.983724 3.826446 2.448064 18 C 6.284818 5.840151 5.305647 4.376425 2.812235 19 C 5.786336 4.939979 4.521227 3.907041 2.443106 20 C 4.862768 3.894232 3.188278 2.690079 1.467003 21 C 5.469254 4.784541 2.599284 1.466897 1.586809 22 C 6.605584 6.170900 3.887897 2.619226 2.679987 23 C 8.504973 8.403966 6.089528 4.792417 4.887697 24 C 8.791038 8.374813 6.050728 4.834434 4.713488 25 C 10.188380 9.645540 7.336117 6.189514 5.938765 26 C 11.279363 10.864694 8.501227 7.333338 7.179174 27 C 12.568869 12.057122 9.711797 8.584623 8.344978 28 C 12.871833 12.164427 9.906122 8.852013 8.464176 29 C 11.937087 11.096707 8.933632 7.938904 7.449799 30 C 10.574041 9.793591 7.604968 6.569467 6.120807 31 C 14.266524 13.500416 11.267728 10.246737 9.817954 32 H 1.080246 3.137528 4.463075 4.870403 5.410023 33 H 3.151428 1.079548 2.875781 4.061385 4.423302 34 H 5.108875 5.453934 4.159875 2.758237 2.217404 35 H 7.335390 6.886764 6.353187 5.387835 3.813731 36 H 5.941095 4.879655 2.756997 2.175028 2.211891 37 H 9.279952 9.328532 7.031266 5.733203 5.865891 38 H 11.216612 10.979205 8.586853 7.387820 7.377863 39 H 13.423177 12.993685 10.617157 9.476219 9.294301 40 H 12.357966 11.375514 9.327613 8.418927 7.829157 41 H 9.894945 8.987061 6.909803 5.948561 5.392330 42 H 4.146767 2.666844 1.086033 2.177909 2.916919 43 H 3.904193 3.176298 1.092793 2.119451 3.567892 16 17 18 19 20 16 C 0.000000 17 C 1.347088 0.000000 18 C 2.412409 1.445839 0.000000 19 C 2.785137 2.390170 1.354037 0.000000 20 C 2.439428 2.727587 2.345796 1.339288 0.000000 21 C 2.639273 3.742477 4.076588 3.661246 2.644313 22 C 3.098743 4.148647 4.668454 4.602335 3.857277 23 C 4.749224 5.610034 6.343300 6.642065 6.123418 24 C 4.810939 5.547742 5.976435 6.152591 5.719856 25 C 6.043285 6.594340 6.831061 7.029803 6.759597 26 C 7.158664 7.709710 8.055837 8.351440 8.087535 27 C 8.345123 8.784187 8.995928 9.292992 9.131682 28 C 8.574702 8.895508 8.880390 9.097256 9.043830 29 C 7.678497 7.958508 7.794784 7.908368 7.885934 30 C 6.372069 6.757633 6.694240 6.785108 6.656422 31 C 9.929554 10.173586 10.073019 10.293446 10.315144 32 H 5.543476 6.167392 6.856750 6.517480 5.702823 33 H 5.510191 6.108668 5.995750 4.914447 3.918233 34 H 1.082047 2.112297 3.396594 3.867109 3.430187 35 H 3.310413 2.180539 1.088825 2.160922 3.326600 36 H 3.477904 4.396288 4.395729 3.717532 2.708431 37 H 5.579934 6.386049 7.206258 7.610475 7.134959 38 H 7.260441 7.901316 8.426963 8.777001 8.433084 39 H 9.229546 9.678295 9.960904 10.308976 10.139688 40 H 8.137243 8.313429 7.963098 8.000329 8.074601 41 H 5.781768 6.127750 5.909825 5.875143 5.766611 42 H 4.309660 5.251545 5.279775 4.283441 2.976560 43 H 4.675628 5.871685 6.293828 5.559891 4.224982 21 22 23 24 25 21 C 0.000000 22 C 1.477319 0.000000 23 C 3.889194 2.423789 0.000000 24 C 3.612462 2.217088 1.367519 0.000000 25 C 4.864789 3.588820 2.539596 1.475929 0.000000 26 C 6.094268 4.721370 3.027961 2.508392 1.400687 27 C 7.279982 5.974017 4.409333 3.779556 2.421926 28 C 7.451518 6.309359 5.209177 4.270187 2.794387 29 C 6.492290 5.521700 4.950874 3.765437 2.422105 30 C 5.132609 4.136863 3.768914 2.486357 1.400123 31 C 8.829359 7.726978 6.619951 5.705057 4.229271 32 H 6.294327 7.318582 9.048170 9.453291 10.878546 33 H 5.001598 6.454952 8.791586 8.601748 9.777685 34 H 2.952948 3.062462 4.298699 4.663404 5.988178 35 H 4.927771 5.331511 6.761099 6.309813 6.976204 36 H 1.085130 2.130288 4.480417 3.913995 4.952919 37 H 4.931730 3.482768 1.080098 2.211495 2.943647 38 H 6.289296 4.840998 2.736582 2.738286 2.162886 39 H 8.220838 6.865364 5.070166 4.653103 3.404464 40 H 6.952996 6.157290 5.890309 4.632796 3.404772 41 H 4.483919 3.744125 4.036150 2.679313 2.147790 42 H 2.759050 4.154189 6.485897 6.218818 7.372250 43 H 3.083822 4.120920 6.096620 6.160520 7.452132 26 27 28 29 30 26 C 0.000000 27 C 1.385423 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788625 2.426201 1.399286 0.000000 30 C 2.413392 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453668 1.434885 2.453926 3.720035 32 H 11.912106 13.227199 13.597662 12.712439 11.340183 33 H 11.050206 12.174397 12.167343 11.030909 9.783013 34 H 6.958980 8.218430 8.622227 7.870948 6.545838 35 H 8.153919 8.973736 8.766798 7.691448 6.723447 36 H 6.256157 7.326021 7.327182 6.256828 4.969049 37 H 2.921776 4.252089 5.282697 5.304549 4.305226 38 H 1.084237 2.130915 3.384555 3.872704 3.402243 39 H 2.146559 1.083912 2.157725 3.408186 3.872200 40 H 3.872656 3.408350 2.157133 1.084037 2.147403 41 H 3.392903 3.871567 3.392107 2.144331 1.083297 42 H 8.614261 9.736378 9.782554 8.714645 7.446631 43 H 8.520811 9.748996 10.032027 9.148825 7.830919 31 32 33 34 35 31 C 0.000000 32 H 15.004790 0.000000 33 H 13.455592 4.167121 0.000000 34 H 10.008570 5.502042 6.079456 0.000000 35 H 9.869244 7.868982 6.989710 4.191372 0.000000 36 H 8.644917 6.863980 4.862444 3.962410 5.183516 37 H 6.622034 9.745023 9.770018 5.003679 7.564453 38 H 4.582549 11.781060 11.257992 6.901270 8.593866 39 H 2.675722 14.044641 13.147312 9.022392 9.925528 40 H 2.676287 13.174274 11.216048 8.453638 7.782524 41 H 4.595493 10.705463 8.910166 6.111142 5.970066 42 H 11.090933 5.195879 2.573438 4.785729 6.274756 43 H 11.396500 4.810600 3.531261 4.753254 7.328243 36 37 38 39 40 36 H 0.000000 37 H 5.552352 0.000000 38 H 6.593764 2.277482 0.000000 39 H 8.315384 4.704927 2.453490 0.000000 40 H 6.587618 6.322399 4.956707 4.303558 0.000000 41 H 4.191000 4.777760 4.296504 4.955467 2.475097 42 H 2.491843 7.491205 8.826803 10.691305 8.993585 43 H 3.229228 6.972337 8.523522 10.600365 9.606020 41 42 43 41 H 0.000000 42 H 6.653399 0.000000 43 H 7.231596 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258539 0.0643782 0.0619954 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2862277679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2520744044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2684 634. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1800. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1800 1308. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464446 A.U. after 11 cycles NFock= 11 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 0.000021684 -0.000000373 -0.000017868 2 9 -0.000003618 -0.000002763 -0.000001126 3 9 0.000001005 0.000001968 -0.000000578 4 8 0.000004853 -0.000000422 -0.000005471 5 1 0.000000065 0.000002473 0.000001329 6 7 -0.000000385 0.000001867 -0.000001042 7 7 -0.000002023 0.000004430 -0.000001297 8 7 0.000000028 0.000001077 -0.000001069 9 7 -0.000003265 -0.000007534 -0.000001192 10 7 -0.008301679 0.011923857 0.026483954 11 6 0.000000904 0.000001951 -0.000000398 12 6 0.000003645 -0.000001069 0.000000714 13 6 0.000000201 -0.000000028 0.000002735 14 6 -0.000008319 -0.000000300 -0.000004632 15 6 -0.000002831 0.000013659 0.000003558 16 6 0.000003467 -0.000000620 -0.000001923 17 6 0.000002086 0.000001727 0.000000396 18 6 -0.000002541 -0.000003303 -0.000000144 19 6 -0.000001800 0.000004629 -0.000000606 20 6 -0.000002624 -0.000007489 0.000000387 21 6 0.000009258 -0.000010145 0.000000470 22 6 -0.000002254 -0.000015454 -0.000022619 23 6 -0.000001644 0.000018574 0.000003988 24 6 -0.000004342 -0.000023144 -0.000007090 25 6 -0.000019019 0.000030130 0.000066416 26 6 0.000053900 0.000000023 -0.000113221 27 6 0.000038513 0.000321753 0.000048299 28 6 0.000205964 -0.000292494 -0.000654053 29 6 -0.000129308 -0.000200356 0.000232799 30 6 0.000007258 -0.000087158 -0.000084906 31 6 0.008122691 -0.011672498 -0.025917247 32 1 0.000000963 0.000001413 -0.000000194 33 1 -0.000000782 0.000002362 0.000000065 34 1 0.000000408 -0.000000148 0.000003599 35 1 -0.000001971 -0.000001119 0.000000293 36 1 0.000006069 -0.000003848 -0.000000157 37 1 0.000001254 0.000002654 -0.000000184 38 1 0.000006744 -0.000010762 -0.000014415 39 1 -0.000003287 -0.000005044 0.000009314 40 1 -0.000001365 0.000008661 0.000004966 41 1 0.000002688 -0.000006738 -0.000011345 42 1 -0.000004362 0.000004372 -0.000001872 43 1 0.000003772 0.000005233 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.026483954 RMS 0.003722173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207947 RMS 0.001967019 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 -- RFO/linear search Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329690 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78937 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99863 0.00000 0.00000 0.00001 0.00001 2.99864 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53089 R32 2.79173 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86635 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27726 -0.00000 0.00000 -0.00000 -0.00000 2.27725 A8 1.94932 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92395 A16 1.89048 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90539 A18 1.96294 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00360 0.00000 0.00000 0.00000 0.00000 2.00361 A23 2.00846 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A25 2.11372 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A26 2.02320 0.00000 0.00000 0.00000 0.00000 2.02320 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16537 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A30 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16494 -0.00000 0.00000 -0.00000 -0.00000 2.16494 A40 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05771 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12865 0.00000 0.00000 0.00001 0.00001 2.12865 A47 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A48 1.94708 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19517 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09556 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10214 -0.00001 0.00000 -0.00001 -0.00001 2.10213 A54 2.24926 -0.00001 0.00000 -0.00002 -0.00002 2.24924 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07829 A57 2.20782 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10749 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10274 -0.00001 0.00000 -0.00002 -0.00002 2.10272 A63 2.07289 0.00002 0.00000 0.00003 0.00003 2.07292 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09888 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 3.13230 -0.00000 0.00000 -0.00000 -0.00000 3.13230 D3 -0.00750 -0.00000 0.00000 -0.00000 -0.00000 -0.00750 D4 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D5 -0.84862 -0.00000 0.00000 -0.00000 -0.00000 -0.84862 D6 1.67863 -0.00000 0.00000 -0.00000 -0.00000 1.67863 D7 2.90054 0.00000 0.00000 0.00000 0.00000 2.90054 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13456 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 0.00000 0.00000 0.00000 0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 -0.00000 0.00000 -0.00000 -0.00000 -3.11913 D19 0.02081 -0.00000 0.00000 -0.00000 -0.00000 0.02081 D20 -0.84223 0.00000 0.00000 0.00000 0.00000 -0.84222 D21 -2.99666 0.00000 0.00000 0.00000 0.00000 -2.99666 D22 1.21362 0.00000 0.00000 0.00001 0.00001 1.21362 D23 2.27037 0.00000 0.00000 0.00000 0.00000 2.27037 D24 0.11593 0.00000 0.00000 0.00000 0.00000 0.11594 D25 -1.95697 0.00000 0.00000 0.00001 0.00001 -1.95697 D26 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D27 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13035 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D30 1.17842 -0.00000 0.00000 -0.00000 -0.00000 1.17842 D31 -1.30564 -0.00000 0.00000 -0.00000 -0.00000 -1.30564 D32 -2.61156 -0.00000 0.00000 -0.00000 -0.00000 -2.61156 D33 -2.99309 -0.00000 0.00000 -0.00000 -0.00000 -2.99309 D34 0.80603 -0.00000 0.00000 -0.00000 -0.00000 0.80603 D35 -0.49989 -0.00000 0.00000 -0.00000 -0.00000 -0.49989 D36 -0.89600 -0.00000 0.00000 -0.00000 -0.00000 -0.89601 D37 2.90312 -0.00000 0.00000 -0.00000 -0.00000 2.90312 D38 1.59720 -0.00000 0.00000 -0.00000 -0.00000 1.59719 D39 -0.03283 0.00000 0.00000 0.00001 0.00001 -0.03283 D40 -2.58398 0.00000 0.00000 0.00001 0.00001 -2.58397 D41 2.44150 0.00000 0.00000 0.00000 0.00000 2.44150 D42 -0.10965 0.00000 0.00000 0.00001 0.00001 -0.10964 D43 0.08205 -0.00000 0.00000 -0.00000 -0.00000 0.08205 D44 2.67897 -0.00000 0.00000 -0.00000 -0.00000 2.67897 D45 -2.39985 -0.00000 0.00000 -0.00000 -0.00000 -2.39985 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87279 0.00000 0.00000 0.00000 0.00000 -2.87278 D48 0.28487 0.00000 0.00000 0.00000 0.00000 0.28488 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90600 0.00000 0.00000 0.00000 0.00000 2.90600 D51 2.31289 0.00000 0.00000 0.00000 0.00000 2.31289 D52 -0.81263 0.00000 0.00000 0.00000 0.00000 -0.81263 D53 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D54 3.06246 0.00000 0.00000 0.00000 0.00000 3.06246 D55 -2.55513 -0.00000 0.00000 -0.00000 -0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28070 -0.00000 0.00000 -0.00000 -0.00000 2.28070 D62 -0.05605 0.00000 0.00000 0.00000 0.00000 -0.05605 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 0.00000 0.00000 0.00000 0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91800 -0.00000 0.00000 -0.00000 -0.00000 2.91800 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45772 -0.00000 0.00000 -0.00000 -0.00000 0.45772 D69 0.48161 -0.00000 0.00000 -0.00000 -0.00000 0.48161 D70 -2.49317 -0.00000 0.00000 -0.00000 -0.00000 -2.49317 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79693 0.00000 0.00000 0.00000 0.00000 2.79693 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05368 0.00001 0.00000 0.00001 0.00001 -0.05367 D76 3.07125 0.00001 0.00000 0.00001 0.00001 3.07126 D77 1.28357 0.00001 0.00000 0.00002 0.00002 1.28358 D78 -1.87469 0.00001 0.00000 0.00001 0.00001 -1.87468 D79 -2.67141 0.00001 0.00000 0.00001 0.00001 -2.67140 D80 0.45352 0.00001 0.00000 0.00001 0.00001 0.45353 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D83 -3.12262 0.00000 0.00000 0.00000 0.00000 -3.12262 D84 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D85 -2.95816 0.00001 0.00000 0.00002 0.00002 -2.95815 D86 0.18404 0.00001 0.00000 0.00002 0.00002 0.18405 D87 0.19365 0.00001 0.00000 0.00002 0.00002 0.19367 D88 -2.94733 0.00001 0.00000 0.00002 0.00002 -2.94732 D89 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02131 0.00000 0.00000 0.00000 0.00000 0.02131 D91 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D92 -3.12089 0.00000 0.00000 0.00000 0.00000 -3.12089 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12515 -0.00000 0.00000 -0.00000 -0.00000 3.12515 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044156 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725668 5.241712 7.313430 2 9 0 -1.079822 8.010575 3.879212 3 9 0 3.942217 9.709422 4.071875 4 8 0 3.115239 5.632477 4.850726 5 1 0 3.283924 5.417941 3.911548 6 7 0 5.203996 7.490457 0.928404 7 7 0 4.350118 6.050565 2.434767 8 7 0 4.957120 7.085950 3.062864 9 7 0 2.066946 7.504810 8.474177 10 7 0 -0.540091 9.416203 15.389076 11 6 0 4.522200 6.342126 1.157981 12 6 0 5.455174 7.931671 2.150367 13 6 0 4.961201 7.154891 4.514154 14 6 0 3.563169 6.916403 5.054969 15 6 0 2.449229 8.029858 4.954925 16 6 0 1.092826 7.556904 4.615395 17 6 0 0.153571 8.431125 4.205289 18 6 0 0.394205 9.849990 4.344458 19 6 0 1.683468 10.263437 4.327618 20 6 0 2.691664 9.393741 4.472082 21 6 0 3.118630 7.538166 6.307003 22 6 0 2.337478 6.871974 7.369302 23 6 0 1.065828 5.465938 8.879515 24 6 0 1.345558 6.720483 9.346383 25 6 0 0.942838 7.281904 10.650660 26 6 0 0.403297 6.471718 11.657733 27 6 0 0.019229 7.014034 12.873493 28 6 0 0.177055 8.386147 13.100832 29 6 0 0.721457 9.205416 12.105913 30 6 0 1.099900 8.651873 10.892829 31 6 0 -0.217300 8.952666 14.359427 32 1 0 4.142987 5.703167 0.373850 33 1 0 5.980170 8.836835 2.415853 34 1 0 0.857179 6.505400 4.713540 35 1 0 -0.446868 10.487463 4.612351 36 1 0 3.763476 8.311457 6.711605 37 1 0 0.507960 4.673786 9.356888 38 1 0 0.288917 5.404702 11.502863 39 1 0 -0.396318 6.379405 13.647735 40 1 0 0.844349 10.267631 12.284106 41 1 0 1.521769 9.280304 10.117816 42 1 0 5.361063 8.120676 4.808836 43 1 0 5.604325 6.364595 4.909149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227928 0.000000 3 F 5.948209 5.305098 0.000000 4 O 2.854560 4.919119 4.232255 0.000000 5 H 3.745934 5.075930 4.344636 0.978027 0.000000 6 N 7.610793 6.961620 4.049358 4.816597 4.108667 7 N 5.598511 5.950824 4.029111 2.745284 1.928176 8 N 5.648965 6.161658 2.988434 2.949841 2.510399 9 N 2.566207 5.592106 5.268511 4.211169 5.162717 10 N 9.368891 11.607932 12.176046 11.778576 12.741383 11 C 6.849895 6.447594 4.490640 4.014911 3.157464 12 C 6.913922 6.760274 3.023513 4.248945 3.759644 13 C 4.686670 6.134273 2.785600 2.416319 2.488651 14 C 3.358816 4.912940 2.985147 1.375072 1.905460 15 C 3.722881 3.689408 2.414482 2.490354 2.933848 16 C 3.611093 2.338415 3.612170 2.801599 3.141890 17 C 4.722752 1.343297 4.000709 4.125591 4.354845 18 C 5.641260 2.402635 3.561242 5.044576 5.308572 19 C 5.842480 3.593358 2.339719 4.875387 5.119903 20 C 5.123061 4.060634 1.350445 3.803932 4.058565 21 C 2.868264 4.872816 3.223111 2.398417 3.203261 22 C 1.742179 5.015484 4.636736 2.912814 3.868596 23 C 1.714144 6.006831 7.028098 4.523158 5.440860 24 C 2.542469 6.118559 6.595212 4.952419 5.915346 25 C 3.989024 7.104549 7.626895 6.409303 7.373648 26 C 4.704737 8.066791 8.975072 7.375249 8.331377 27 C 6.080080 9.115816 10.006169 8.709694 9.670688 28 C 6.766070 9.314455 9.871654 9.180407 10.144251 29 C 6.299785 8.505931 8.670241 8.434087 9.383966 30 C 4.983261 7.372468 7.464757 7.048784 7.997910 31 C 8.197096 10.557764 11.122409 10.608716 11.571993 32 H 7.363025 6.699957 5.455802 4.593875 3.651663 33 H 7.417005 7.257245 2.767141 4.940076 4.603877 34 H 3.018378 2.591067 4.493879 2.424799 2.777562 35 H 6.287578 2.659529 4.490159 6.026302 6.333244 36 H 3.733388 5.618764 2.992395 3.325660 4.054963 37 H 2.445623 6.607582 8.067410 5.293627 6.157229 38 H 4.431949 8.172153 9.332566 7.231245 8.160779 39 H 6.776474 9.927333 11.027647 9.501384 10.452844 40 H 7.123497 8.912854 8.794835 9.049681 9.978514 41 H 4.921015 6.877548 6.526570 6.602123 7.519362 42 H 5.270439 6.508558 2.253963 3.352106 3.524828 43 H 4.699512 6.960448 3.827727 2.595180 2.697337 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186434 1.354614 0.000000 9 N 8.171902 6.618321 6.149053 0.000000 10 N 15.678459 14.249765 13.696164 7.633210 0.000000 11 C 1.355071 1.320910 2.090697 7.804283 15.414306 12 C 1.323236 2.200135 1.340132 7.186993 14.608575 13 C 3.609592 2.432448 1.452931 4.917412 12.395229 14 C 4.477767 2.869569 2.437279 3.778344 11.396469 15 C 4.908418 3.725880 3.280301 3.578679 10.942097 16 C 5.522684 4.199303 4.191052 3.980178 11.054212 17 C 6.093408 5.139341 5.117491 4.768906 11.248495 18 C 6.353811 5.807908 5.486583 5.035127 11.092550 19 C 5.624784 5.333123 4.734219 4.995100 11.314498 20 C 4.742568 4.251817 3.527617 4.469351 11.385320 21 C 5.768913 4.327092 3.756192 2.409107 9.969820 22 C 7.077048 5.392130 5.045168 1.301698 8.892147 23 C 9.189302 7.256936 7.183315 2.307279 7.781899 24 C 9.292081 7.566149 7.256690 1.377067 6.880169 25 C 10.617119 8.979234 8.586472 2.459753 5.404341 26 C 11.798434 10.040810 9.746094 3.737652 4.845915 27 C 13.030500 11.342481 10.983459 4.877293 3.522983 28 C 13.200015 11.689069 11.193763 5.074877 2.609861 29 C 12.164331 10.800524 10.208315 4.229882 3.523506 30 C 10.838923 9.427064 8.867842 2.846192 4.846649 31 C 14.557502 13.095076 12.564696 6.476900 1.174410 32 H 2.151204 2.100230 3.131405 8.554014 16.160906 33 H 2.151205 3.228115 2.128580 7.334228 14.531139 34 H 5.847428 4.195272 4.457722 4.074892 11.153126 35 H 7.381448 6.887598 6.570714 5.489005 10.830240 36 H 6.016191 4.873102 4.029883 2.575956 9.748829 37 H 10.051156 8.035761 8.076403 3.350270 7.744432 38 H 11.845993 9.956950 9.790418 4.092039 5.646419 39 H 13.941999 12.180618 11.882676 5.839513 3.503582 40 H 12.476826 11.273133 10.586278 4.862456 3.504632 41 H 10.060201 8.801137 8.147955 2.480150 5.661795 42 H 3.934412 3.308107 2.069358 4.966410 12.183739 43 H 4.156219 2.791812 2.085184 5.150006 12.525775 11 12 13 14 15 11 C 0.000000 12 C 2.093305 0.000000 13 C 3.480978 2.536707 0.000000 14 C 4.054141 3.612086 1.517844 0.000000 15 C 4.643537 4.112286 2.696266 1.578181 0.000000 16 C 5.018965 5.024629 3.890525 2.589606 1.476074 17 C 5.721444 5.707815 4.983721 3.826448 2.448064 18 C 6.284830 5.840154 5.305639 4.376425 2.812236 19 C 5.786336 4.939972 4.521216 3.907039 2.443108 20 C 4.862765 3.894226 3.188263 2.690071 1.467000 21 C 5.469273 4.784548 2.599284 1.466899 1.586812 22 C 6.605624 6.170921 3.887909 2.619242 2.680000 23 C 8.505075 8.404025 6.089571 4.792464 4.887728 24 C 8.791140 8.374877 6.050787 4.834502 4.713539 25 C 10.188522 9.645639 7.336217 6.189627 5.938859 26 C 11.279493 10.864757 8.501291 7.333418 7.179225 27 C 12.569067 12.057238 9.711925 8.584775 8.345089 28 C 12.872063 12.164611 9.906316 8.852221 8.464367 29 C 11.937391 11.096999 8.933918 7.939188 7.450084 30 C 10.574231 9.793761 7.605137 6.569639 6.120972 31 C 14.267304 13.501131 11.268464 10.247499 9.818686 32 H 1.080246 3.137528 4.463080 4.870422 5.410042 33 H 3.151427 1.079549 2.875778 4.061390 4.423307 34 H 5.108918 5.453959 4.159879 2.758239 2.217400 35 H 7.335402 6.886766 6.353180 5.387836 3.813732 36 H 5.941100 4.879648 2.756988 2.175026 2.211892 37 H 9.280063 9.328595 7.031309 5.733248 5.865920 38 H 11.216775 10.979297 8.586935 7.387916 7.377932 39 H 13.423382 12.993805 10.617283 9.476367 9.294411 40 H 12.358270 11.375811 9.327903 8.419212 7.829441 41 H 9.895157 8.987254 6.910001 5.948761 5.392517 42 H 4.146767 2.666840 1.086034 2.177907 2.916911 43 H 3.904198 3.176295 1.092793 2.119451 3.567888 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412409 1.445839 0.000000 19 C 2.785137 2.390170 1.354039 0.000000 20 C 2.439424 2.727586 2.345798 1.339291 0.000000 21 C 2.639274 3.742480 4.076592 3.661251 2.644314 22 C 3.098756 4.148661 4.668466 4.602346 3.857285 23 C 4.749272 5.610074 6.343321 6.642080 6.123434 24 C 4.811000 5.547791 5.976465 6.152618 5.719888 25 C 6.043388 6.594426 6.831123 7.029859 6.759665 26 C 7.158743 7.709771 8.055854 8.351440 8.087548 27 C 8.345268 8.784302 8.995982 9.293023 9.131737 28 C 8.574900 8.895688 8.880544 9.097405 9.043995 29 C 7.678760 7.958761 7.795046 7.908650 7.886226 30 C 6.372220 6.757771 6.694375 6.785255 6.656582 31 C 9.930294 10.174285 10.073665 10.294087 10.315823 32 H 5.543512 6.167424 6.856766 6.517483 5.702822 33 H 5.510203 6.108677 5.995749 4.914437 3.918225 34 H 1.082047 2.112298 3.396594 3.867109 3.430183 35 H 3.310414 2.180539 1.088826 2.160924 3.326603 36 H 3.477903 4.396289 4.395731 3.717533 2.708428 37 H 5.579981 6.386091 7.206280 7.610490 7.134975 38 H 7.260541 7.901402 8.427006 8.777028 8.433120 39 H 9.229692 9.678416 9.960966 10.309015 10.139747 40 H 8.137500 8.313676 7.963357 8.000614 8.074898 41 H 5.781932 6.127891 5.909958 5.875295 5.766788 42 H 4.309652 5.251535 5.279759 4.283422 2.976540 43 H 4.675629 5.871685 6.293822 5.559880 4.224967 21 22 23 24 25 21 C 0.000000 22 C 1.477325 0.000000 23 C 3.889209 2.423793 0.000000 24 C 3.612509 2.217139 1.367515 0.000000 25 C 4.864884 3.588924 2.539648 1.475980 0.000000 26 C 6.094314 4.721430 3.028042 2.508402 1.400608 27 C 7.280096 5.974159 4.409516 3.779660 2.421940 28 C 7.451715 6.309563 5.209324 4.270331 2.794480 29 C 6.492574 5.521952 4.950952 3.765554 2.422120 30 C 5.132779 4.137014 3.768922 2.486385 1.400046 31 C 8.830106 7.727743 6.620659 5.705767 4.229931 32 H 6.294349 7.318628 9.048288 9.453406 10.878703 33 H 5.001600 6.454963 8.791623 8.601792 9.777759 34 H 2.952946 3.062472 4.298762 4.663476 5.988296 35 H 4.927776 5.331522 6.761113 6.309833 6.976250 36 H 1.085130 2.130292 4.480414 3.914023 4.952992 37 H 4.931741 3.482766 1.080095 2.211481 2.943679 38 H 6.289349 4.841055 2.736658 2.738280 2.162811 39 H 8.220945 6.865493 5.070327 4.653181 3.404453 40 H 6.953279 6.157533 5.890377 4.632891 3.404763 41 H 4.484117 3.744298 4.036169 2.679336 2.147716 42 H 2.759045 4.154192 6.485916 6.218855 7.372324 43 H 3.083819 4.120931 6.096667 6.160584 7.452239 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788404 2.425790 1.399085 0.000000 30 C 2.413174 2.788081 2.407806 1.386074 0.000000 31 C 3.720133 2.454025 1.435451 2.454276 3.720590 32 H 11.912261 13.227427 13.597907 12.712746 11.340378 33 H 11.050233 12.174467 12.167499 11.031191 9.783168 34 H 6.959092 8.218619 8.622438 7.871193 6.545982 35 H 8.153919 8.973763 8.766933 7.691690 6.723563 36 H 6.256167 7.326087 7.327361 6.257124 4.969221 37 H 2.921883 4.252309 5.282825 5.304562 4.305192 38 H 1.084246 2.131035 3.384528 3.872491 3.402051 39 H 2.146629 1.083921 2.157516 3.407781 3.871987 40 H 3.872444 3.407945 2.156920 1.084046 2.147471 41 H 3.392710 3.871351 3.392073 2.144443 1.083303 42 H 8.614285 9.736454 9.782721 8.714926 7.446789 43 H 8.520889 9.749146 10.032228 9.149102 7.831086 31 32 33 34 35 31 C 0.000000 32 H 15.005589 0.000000 33 H 13.456263 4.167121 0.000000 34 H 10.009333 5.502093 6.079473 0.000000 35 H 9.869843 7.868999 6.989706 4.191373 0.000000 36 H 8.645629 6.863989 4.862432 3.962407 5.183519 37 H 6.622704 9.745153 9.770057 5.003743 7.564467 38 H 4.583040 11.781251 11.258048 6.901403 8.593893 39 H 2.675860 14.044878 13.147385 9.022581 9.925566 40 H 2.676413 13.174579 11.216338 8.453876 7.782763 41 H 4.595973 10.705679 8.910344 6.111299 5.970169 42 H 11.091624 5.195879 2.573430 4.785726 6.274739 43 H 11.397244 4.810606 3.531254 4.753260 7.328237 36 37 38 39 40 36 H 0.000000 37 H 5.552346 0.000000 38 H 6.593780 2.277592 0.000000 39 H 8.315444 4.705127 2.453583 0.000000 40 H 6.587920 6.322409 4.956503 4.303143 0.000000 41 H 4.191204 4.777742 4.296344 4.955260 2.475182 42 H 2.491829 7.491224 8.826845 10.691380 8.993875 43 H 3.229217 6.972385 8.523615 10.600510 9.606302 41 42 43 41 H 0.000000 42 H 6.653585 0.000000 43 H 7.231793 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257722 0.0643213 0.0619428 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4148962020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3807530739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000088 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3453 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2108 1840. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452175 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005547 -0.000006086 0.000026785 2 9 0.000003474 -0.000000495 0.000001024 3 9 -0.000003872 0.000000032 0.000000263 4 8 0.000000407 0.000000905 0.000003344 5 1 0.000000277 -0.000000117 -0.000002363 6 7 0.000000193 0.000002251 0.000001025 7 7 -0.000003797 0.000003014 0.000000766 8 7 -0.000002154 0.000001185 0.000001027 9 7 -0.000003776 0.000011381 -0.000002317 10 7 0.009153191 -0.013152166 -0.029207276 11 6 0.000000342 0.000001183 0.000000171 12 6 0.000004391 0.000000522 -0.000000471 13 6 0.000003973 -0.000000528 0.000002268 14 6 -0.000009802 -0.000000501 -0.000013026 15 6 0.000001262 0.000004037 0.000014135 16 6 -0.000002647 -0.000002336 -0.000001196 17 6 -0.000002454 -0.000004237 -0.000002401 18 6 -0.000000577 0.000002477 0.000000260 19 6 -0.000001590 -0.000006670 -0.000001104 20 6 0.000000849 0.000009212 -0.000001254 21 6 0.000007673 -0.000002797 0.000001828 22 6 -0.000006678 0.000023700 0.000022218 23 6 -0.000005591 -0.000018294 -0.000009452 24 6 0.000010022 0.000022364 0.000009763 25 6 0.000018232 -0.000033938 -0.000074606 26 6 -0.000045804 -0.000005081 0.000129680 27 6 -0.000043054 -0.000357616 -0.000053802 28 6 -0.000227491 0.000319396 0.000721501 29 6 0.000141299 0.000218750 -0.000256404 30 6 -0.000022580 0.000096948 0.000088568 31 6 -0.008959023 0.012867369 0.028582809 32 1 0.000000952 0.000001415 -0.000000032 33 1 -0.000000729 0.000002369 -0.000000114 34 1 -0.000000773 -0.000000358 0.000001245 35 1 -0.000001177 -0.000001862 0.000001138 36 1 0.000004967 -0.000005532 0.000002611 37 1 -0.000000102 -0.000004039 -0.000000811 38 1 -0.000002240 0.000008777 0.000016401 39 1 0.000005756 0.000001814 -0.000010094 40 1 -0.000001785 -0.000011607 -0.000005222 41 1 -0.000003781 0.000006106 0.000013065 42 1 -0.000003893 0.000003619 -0.000001633 43 1 0.000003657 0.000005435 0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.029207276 RMS 0.004104852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313633 RMS 0.002169248 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 -- RFO/linear search Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329769 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78937 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99864 -0.00001 0.00000 -0.00001 -0.00001 2.99863 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53089 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79173 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64692 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A7 2.27725 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94932 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92395 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89047 0.00000 0.00000 0.00000 0.00000 1.89048 A17 1.90539 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00360 A23 2.00846 -0.00000 0.00000 -0.00000 -0.00000 2.00846 A24 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11372 0.00000 0.00000 0.00000 0.00000 2.11372 A26 2.02320 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A27 2.16537 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A30 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16494 0.00000 0.00000 0.00000 0.00000 2.16494 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05772 A42 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12865 -0.00001 0.00000 -0.00001 -0.00001 2.12865 A47 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A48 1.94707 0.00000 0.00000 0.00000 0.00000 1.94708 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19517 A51 2.09555 0.00000 0.00000 0.00001 0.00001 2.09556 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10213 0.00001 0.00000 0.00001 0.00001 2.10214 A54 2.24924 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07829 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20782 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10749 A62 2.10272 0.00001 0.00000 0.00002 0.00002 2.10274 A63 2.07292 -0.00002 0.00000 -0.00003 -0.00003 2.07289 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09888 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 3.13230 -0.00000 0.00000 -0.00000 -0.00000 3.13230 D3 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D4 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D5 -0.84862 -0.00000 0.00000 -0.00000 -0.00000 -0.84863 D6 1.67863 0.00000 0.00000 0.00000 0.00000 1.67863 D7 2.90054 -0.00000 0.00000 -0.00000 -0.00000 2.90053 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 -0.00000 0.00000 -0.00000 -0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84222 0.00000 0.00000 0.00001 0.00001 -0.84222 D21 -2.99666 0.00000 0.00000 0.00001 0.00001 -2.99665 D22 1.21362 0.00000 0.00000 0.00000 0.00000 1.21363 D23 2.27037 0.00000 0.00000 0.00001 0.00001 2.27038 D24 0.11594 0.00000 0.00000 0.00001 0.00001 0.11594 D25 -1.95697 0.00000 0.00000 0.00000 0.00000 -1.95696 D26 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00357 D27 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13035 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D30 1.17842 -0.00000 0.00000 -0.00000 -0.00000 1.17842 D31 -1.30564 -0.00000 0.00000 -0.00000 -0.00000 -1.30564 D32 -2.61156 -0.00000 0.00000 -0.00000 -0.00000 -2.61157 D33 -2.99309 -0.00000 0.00000 -0.00000 -0.00000 -2.99309 D34 0.80603 -0.00000 0.00000 -0.00000 -0.00000 0.80603 D35 -0.49989 -0.00000 0.00000 -0.00000 -0.00000 -0.49990 D36 -0.89601 -0.00000 0.00000 -0.00000 -0.00000 -0.89601 D37 2.90312 -0.00000 0.00000 -0.00000 -0.00000 2.90312 D38 1.59719 -0.00000 0.00000 -0.00000 -0.00000 1.59719 D39 -0.03283 -0.00000 0.00000 -0.00000 -0.00000 -0.03283 D40 -2.58397 -0.00000 0.00000 -0.00000 -0.00000 -2.58398 D41 2.44150 0.00000 0.00000 0.00000 0.00000 2.44150 D42 -0.10964 0.00000 0.00000 0.00000 0.00000 -0.10964 D43 0.08205 -0.00000 0.00000 -0.00000 -0.00000 0.08205 D44 2.67897 -0.00000 0.00000 -0.00000 -0.00000 2.67897 D45 -2.39985 -0.00000 0.00000 -0.00000 -0.00000 -2.39986 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87278 -0.00000 0.00000 -0.00000 -0.00000 -2.87279 D48 0.28488 -0.00000 0.00000 -0.00000 -0.00000 0.28488 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90600 0.00000 0.00000 0.00000 0.00000 2.90600 D51 2.31289 0.00000 0.00000 0.00000 0.00000 2.31290 D52 -0.81263 0.00000 0.00000 0.00000 0.00000 -0.81263 D53 0.01613 -0.00000 0.00000 -0.00000 -0.00000 0.01613 D54 3.06246 -0.00000 0.00000 -0.00000 -0.00000 3.06246 D55 -2.55513 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28070 0.00000 0.00000 0.00001 0.00001 2.28071 D62 -0.05605 0.00000 0.00000 0.00000 0.00000 -0.05605 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91800 -0.00000 0.00000 -0.00000 -0.00000 2.91800 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45772 0.00000 0.00000 0.00000 0.00000 0.45772 D69 0.48161 0.00000 0.00000 0.00000 0.00000 0.48161 D70 -2.49317 0.00000 0.00000 0.00000 0.00000 -2.49317 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79693 -0.00000 0.00000 -0.00000 -0.00000 2.79693 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05367 0.00001 0.00000 0.00001 0.00001 -0.05365 D76 3.07126 0.00001 0.00000 0.00001 0.00001 3.07127 D77 1.28358 0.00001 0.00000 0.00001 0.00001 1.28359 D78 -1.87468 0.00001 0.00000 0.00001 0.00001 -1.87467 D79 -2.67140 0.00001 0.00000 0.00001 0.00001 -2.67138 D80 0.45353 0.00001 0.00000 0.00001 0.00001 0.45354 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D83 -3.12262 0.00000 0.00000 0.00000 0.00000 -3.12262 D84 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D85 -2.95815 0.00001 0.00000 0.00001 0.00001 -2.95814 D86 0.18405 0.00001 0.00000 0.00001 0.00001 0.18406 D87 0.19367 0.00001 0.00000 0.00001 0.00001 0.19368 D88 -2.94732 0.00001 0.00000 0.00001 0.00001 -2.94731 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02131 0.00000 0.00000 0.00000 0.00000 0.02131 D91 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D92 -3.12089 0.00000 0.00000 0.00000 0.00000 -3.12089 D93 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12515 0.00000 0.00000 0.00000 0.00000 3.12515 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044205 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725515 5.242027 7.314173 2 9 0 -1.080010 8.010694 3.879858 3 9 0 3.942036 9.709524 4.072333 4 8 0 3.115029 5.632632 4.851487 5 1 0 3.283697 5.418023 3.912320 6 7 0 5.203743 7.490279 0.929005 7 7 0 4.349865 6.050521 2.435498 8 7 0 4.956902 7.085944 3.063501 9 7 0 2.066785 7.505206 8.474779 10 7 0 -0.532831 9.406279 15.365684 11 6 0 4.521928 6.341979 1.158685 12 6 0 5.454956 7.931584 2.150928 13 6 0 4.961011 7.154994 4.514782 14 6 0 3.562982 6.916567 5.055631 15 6 0 2.449053 8.030029 4.955523 16 6 0 1.092641 7.557059 4.616044 17 6 0 0.153387 8.431257 4.205888 18 6 0 0.394033 9.850131 4.344956 19 6 0 1.683297 10.263566 4.328069 20 6 0 2.691490 9.393879 4.472579 21 6 0 3.118466 7.538425 6.307623 22 6 0 2.337317 6.872309 7.369963 23 6 0 1.065673 5.466322 8.880220 24 6 0 1.345406 6.720904 9.346998 25 6 0 0.942688 7.282381 10.651194 26 6 0 0.403132 6.472148 11.658333 27 6 0 0.019058 7.014418 12.873992 28 6 0 0.176914 8.386750 13.101205 29 6 0 0.721380 9.206125 12.106125 30 6 0 1.099775 8.652453 10.893203 31 6 0 -0.217297 8.953126 14.359264 32 1 0 4.142686 5.702966 0.374613 33 1 0 5.979975 8.836758 2.416332 34 1 0 0.856986 6.505563 4.714266 35 1 0 -0.447032 10.487628 4.612815 36 1 0 3.763322 8.311736 6.712168 37 1 0 0.507807 4.674193 9.357639 38 1 0 0.288784 5.405133 11.503500 39 1 0 -0.396478 6.379830 13.648261 40 1 0 0.844265 10.268348 12.284224 41 1 0 1.521641 9.280792 10.118121 42 1 0 5.360893 8.120795 4.809387 43 1 0 5.604129 6.364719 4.909828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227906 0.000000 3 F 5.948196 5.305094 0.000000 4 O 2.854496 4.919105 4.232265 0.000000 5 H 3.745866 5.075917 4.344651 0.978029 0.000000 6 N 7.610721 6.961603 4.049378 4.816579 4.108648 7 N 5.598424 5.950798 4.029126 2.745260 1.928152 8 N 5.648903 6.161648 2.988456 2.949831 2.510391 9 N 2.566213 5.592059 5.268502 4.211127 5.162677 10 N 9.341732 11.583232 12.151386 11.751410 12.714229 11 C 6.849807 6.447565 4.490655 4.014887 3.157438 12 C 6.913866 6.760269 3.023540 4.248935 3.759634 13 C 4.686626 6.134271 2.785623 2.416320 2.488656 14 C 3.358777 4.912935 2.985158 1.375073 1.905464 15 C 3.722861 3.689406 2.414483 2.490354 2.933851 16 C 3.611067 2.338411 3.612172 2.801590 3.141883 17 C 4.722734 1.343294 4.000708 4.125582 4.354837 18 C 5.641251 2.402633 3.561239 5.044570 5.308569 19 C 5.842470 3.593354 2.339715 4.875384 5.119904 20 C 5.123050 4.060632 1.350443 3.803937 4.058575 21 C 2.868257 4.872810 3.223114 2.398414 3.203261 22 C 1.742192 5.015463 4.636732 2.912791 3.868575 23 C 1.714119 6.006780 7.028088 4.523076 5.440772 24 C 2.542427 6.118481 6.595182 4.952324 5.915250 25 C 3.988931 7.104417 7.626830 6.409161 7.373505 26 C 4.704637 8.066690 8.975068 7.375115 8.331239 27 C 6.079881 9.115644 10.006126 8.709475 9.670466 28 C 6.765884 9.314210 9.871495 9.180171 10.144015 29 C 6.299616 8.505618 8.669940 8.433812 9.383689 30 C 4.983173 7.372267 7.464591 7.048610 7.997736 31 C 8.196345 10.557006 11.121742 10.607917 11.571194 32 H 7.362926 6.699918 5.455814 4.593847 3.651634 33 H 7.416965 7.257250 2.767174 4.940072 4.603872 34 H 3.018342 2.591063 4.493883 2.424788 2.777551 35 H 6.287577 2.659528 4.490154 6.026294 6.333239 36 H 3.733387 5.618760 2.992404 3.325660 4.054967 37 H 2.445608 6.607532 8.067401 5.293545 6.157138 38 H 4.431846 8.172053 9.332539 7.231092 8.160618 39 H 6.776291 9.927166 11.027601 9.501170 10.452622 40 H 7.123335 8.912530 8.794523 9.049409 9.978239 41 H 4.920905 6.877329 6.526383 6.601923 7.519161 42 H 5.270411 6.508562 2.253989 3.352108 3.524833 43 H 4.699463 6.960444 3.827750 2.595182 2.697342 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186433 1.354614 0.000000 9 N 8.171868 6.618268 6.149023 0.000000 10 N 15.652381 14.222923 13.669852 7.606356 0.000000 11 C 1.355071 1.320910 2.090696 7.804233 15.387636 12 C 1.323236 2.200136 1.340132 7.186973 14.582801 13 C 3.609589 2.432444 1.452929 4.917394 12.369020 14 C 4.477754 2.869550 2.437270 3.778316 11.369765 15 C 4.908411 3.725865 3.280298 3.578649 10.915913 16 C 5.522669 4.199279 4.191044 3.980136 11.027989 17 C 6.093398 5.139320 5.117487 4.768867 11.223306 18 C 6.353812 5.807897 5.486586 5.035098 11.068538 19 C 5.624793 5.333119 4.734227 4.995079 11.290488 20 C 4.742576 4.251817 3.527628 4.469334 11.360288 21 C 5.768901 4.327072 3.756183 2.409087 9.943306 22 C 7.077020 5.392089 5.045144 1.301678 8.865118 23 C 9.189224 7.256835 7.183249 2.307305 7.754980 24 C 9.292002 7.566044 7.256617 1.377056 6.853000 25 C 10.617004 8.979087 8.586361 2.459681 5.377222 26 C 11.798344 10.040675 9.746009 3.737641 4.819711 27 C 13.030353 11.342273 10.983313 4.877206 3.497729 28 C 13.199815 11.688832 11.193565 5.074697 2.582836 29 C 12.164034 10.800221 10.208030 4.229647 3.498261 30 C 10.838747 9.426872 8.867673 2.846061 4.820450 31 C 14.556766 13.094284 12.563955 6.476161 1.147951 32 H 2.151204 2.100230 3.131404 8.553954 16.134039 33 H 2.151205 3.228117 2.128581 7.334226 14.506092 34 H 5.847406 4.195242 4.457710 4.074845 11.126476 35 H 7.381451 6.887586 6.570718 5.488978 10.807445 36 H 6.016193 4.873093 4.029885 2.575951 9.723080 37 H 10.051071 8.035654 8.076333 3.350297 7.718301 38 H 11.845868 9.956785 9.790303 4.092035 5.621449 39 H 13.941845 12.180406 11.882526 5.839440 3.482461 40 H 12.476526 11.272830 10.585991 4.862240 3.483526 41 H 10.060003 8.800920 8.147763 2.480012 5.636801 42 H 3.934413 3.308105 2.069358 4.966407 12.158284 43 H 4.156217 2.791811 2.085184 5.149989 12.499532 11 12 13 14 15 11 C 0.000000 12 C 2.093306 0.000000 13 C 3.480973 2.536706 0.000000 14 C 4.054123 3.612080 1.517844 0.000000 15 C 4.643523 4.112286 2.696270 1.578182 0.000000 16 C 5.018940 5.024625 3.890527 2.589605 1.476076 17 C 5.721423 5.707816 4.983725 3.826446 2.448064 18 C 6.284820 5.840164 5.305647 4.376425 2.812235 19 C 5.786334 4.939989 4.521227 3.907041 2.443106 20 C 4.862766 3.894241 3.188278 2.690079 1.467003 21 C 5.469254 4.784545 2.599282 1.466897 1.586808 22 C 6.605584 6.170904 3.887896 2.619226 2.679985 23 C 8.504973 8.403969 6.089525 4.792416 4.887697 24 C 8.791037 8.374817 6.050730 4.834434 4.713480 25 C 10.188378 9.645546 7.336123 6.189515 5.938753 26 C 11.279362 10.864696 8.501226 7.333337 7.179167 27 C 12.568867 12.057126 9.711799 8.584623 8.344968 28 C 12.871830 12.164434 9.906133 8.852014 8.464160 29 C 11.937082 11.096718 8.933650 7.938907 7.449776 30 C 10.574037 9.793601 7.604984 6.569470 6.120785 31 C 14.266520 13.500424 11.267740 10.246739 9.817936 32 H 1.080246 3.137528 4.463076 4.870402 5.410024 33 H 3.151428 1.079548 2.875780 4.061390 4.423315 34 H 5.108885 5.453949 4.159877 2.758237 2.217404 35 H 7.335392 6.886778 6.353187 5.387835 3.813731 36 H 5.941094 4.879657 2.756994 2.175028 2.211891 37 H 9.279952 9.328534 7.031263 5.733202 5.865893 38 H 11.216612 10.979202 8.586844 7.387816 7.377862 39 H 13.423176 12.993686 10.617156 9.476218 9.294294 40 H 12.357960 11.375527 9.327636 8.418932 7.829130 41 H 9.894939 8.987073 6.909825 5.948566 5.392301 42 H 4.146766 2.666843 1.086033 2.177908 2.916918 43 H 3.904196 3.176294 1.092793 2.119451 3.567892 16 17 18 19 20 16 C 0.000000 17 C 1.347088 0.000000 18 C 2.412409 1.445839 0.000000 19 C 2.785136 2.390169 1.354037 0.000000 20 C 2.439428 2.727587 2.345797 1.339288 0.000000 21 C 2.639271 3.742476 4.076589 3.661248 2.644315 22 C 3.098737 4.148643 4.668452 4.602335 3.857277 23 C 4.749222 5.610035 6.343304 6.642070 6.123421 24 C 4.810922 5.547722 5.976420 6.152583 5.719851 25 C 6.043259 6.594307 6.831033 7.029786 6.759587 26 C 7.158651 7.709696 8.055826 8.351433 8.087530 27 C 8.345103 8.784162 8.995907 9.292979 9.131674 28 C 8.574667 8.895459 8.880345 9.097227 9.043815 29 C 7.678449 7.958441 7.794720 7.908326 7.885912 30 C 6.372023 6.757571 6.694180 6.785070 6.656402 31 C 9.929515 10.173533 10.072969 10.293414 10.315126 32 H 5.543480 6.167394 6.856748 6.517475 5.702818 33 H 5.510208 6.108688 5.995770 4.914465 3.918249 34 H 1.082047 2.112297 3.396593 3.867108 3.430188 35 H 3.310413 2.180539 1.088825 2.160922 3.326600 36 H 3.477903 4.396289 4.395732 3.717536 2.708434 37 H 5.579935 6.386053 7.206266 7.610482 7.134964 38 H 7.260443 7.901322 8.426971 8.777007 8.433086 39 H 9.229534 9.678281 9.960893 10.308970 10.139684 40 H 8.137184 8.313346 7.963014 8.000275 8.074573 41 H 5.781708 6.127668 5.909744 5.875090 5.766583 42 H 4.309659 5.251544 5.279773 4.283439 2.976558 43 H 4.675629 5.871686 6.293828 5.559890 4.224981 21 22 23 24 25 21 C 0.000000 22 C 1.477319 0.000000 23 C 3.889194 2.423789 0.000000 24 C 3.612462 2.217088 1.367519 0.000000 25 C 4.864790 3.588820 2.539595 1.475929 0.000000 26 C 6.094266 4.721368 3.027962 2.508392 1.400687 27 C 7.279981 5.974015 4.409333 3.779556 2.421926 28 C 7.451520 6.309359 5.209175 4.270186 2.794386 29 C 6.492294 5.521702 4.950872 3.765437 2.422105 30 C 5.132613 4.136865 3.768912 2.486356 1.400123 31 C 8.829361 7.726978 6.619950 5.705056 4.229271 32 H 6.294326 7.318582 9.048169 9.453288 10.878541 33 H 5.001604 6.454957 8.791590 8.601755 9.777694 34 H 2.952944 3.062451 4.298692 4.663382 5.988148 35 H 4.927772 5.331509 6.761105 6.309796 6.976170 36 H 1.085130 2.130290 4.480417 3.913999 4.952926 37 H 4.931730 3.482768 1.080098 2.211495 2.943645 38 H 6.289291 4.840994 2.736585 2.738285 2.162885 39 H 8.220836 6.865363 5.070167 4.653102 3.404464 40 H 6.953002 6.157293 5.890307 4.632796 3.404772 41 H 4.483926 3.744128 4.036147 2.679312 2.147790 42 H 2.759048 4.154188 6.485894 6.218822 7.372258 43 H 3.083819 4.120918 6.096615 6.160524 7.452142 26 27 28 29 30 26 C 0.000000 27 C 1.385424 0.000000 28 C 2.408061 1.399943 0.000000 29 C 2.788625 2.426202 1.399286 0.000000 30 C 2.413393 2.788302 2.407809 1.385971 0.000000 31 C 3.719572 2.453667 1.434885 2.453926 3.720035 32 H 11.912104 13.227195 13.597654 12.712429 11.340173 33 H 11.050209 12.174404 12.167355 11.030927 9.783030 34 H 6.958963 8.218406 8.622187 7.870896 6.545789 35 H 8.153905 8.973710 8.766742 7.691367 6.723374 36 H 6.256157 7.326023 7.327192 6.256845 4.969066 37 H 2.921778 4.252090 5.282694 5.304545 4.305222 38 H 1.084237 2.130915 3.384556 3.872704 3.402243 39 H 2.146559 1.083912 2.157725 3.408187 3.872200 40 H 3.872657 3.408350 2.157133 1.084037 2.147403 41 H 3.392903 3.871567 3.392107 2.144331 1.083297 42 H 8.614261 9.736382 9.782567 8.714667 7.446651 43 H 8.520811 9.749001 10.032045 9.148853 7.830945 31 32 33 34 35 31 C 0.000000 32 H 15.004781 0.000000 33 H 13.455606 4.167121 0.000000 34 H 10.008528 5.502052 6.079473 0.000000 35 H 9.869181 7.868980 6.989730 4.191371 0.000000 36 H 8.644927 6.863979 4.862449 3.962406 5.183518 37 H 6.622031 9.745023 9.770021 5.003674 7.564462 38 H 4.582549 11.781061 11.257990 6.901268 8.593876 39 H 2.675722 14.044639 13.147315 9.022375 9.925515 40 H 2.676287 13.174260 11.216072 8.453578 7.782419 41 H 4.595494 10.705450 8.910189 6.111081 5.969967 42 H 11.090948 5.195878 2.573437 4.785729 6.274753 43 H 11.396520 4.810604 3.531255 4.753256 7.328242 36 37 38 39 40 36 H 0.000000 37 H 5.552351 0.000000 38 H 6.593756 2.277491 0.000000 39 H 8.315382 4.704930 2.453491 0.000000 40 H 6.587642 6.322394 4.956707 4.303558 0.000000 41 H 4.191028 4.777755 4.296503 4.955467 2.475098 42 H 2.491841 7.491202 8.826792 10.691304 8.993615 43 H 3.229222 6.972331 8.523509 10.600364 9.606057 41 42 43 41 H 0.000000 42 H 6.653428 0.000000 43 H 7.231632 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258546 0.0643784 0.0619953 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2866938690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.2525404959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= 0.000088 0.000184 -0.000794 Rot= 1.000000 -0.000014 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3319 2718. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31464446 A.U. after 11 cycles NFock= 11 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 0.000021637 -0.000000355 -0.000017890 2 9 -0.000003621 -0.000002763 -0.000001115 3 9 0.000001008 0.000001972 -0.000000568 4 8 0.000004829 -0.000000415 -0.000005461 5 1 0.000000082 0.000002465 0.000001334 6 7 -0.000000379 0.000001863 -0.000001042 7 7 -0.000001972 0.000004398 -0.000001294 8 7 -0.000000045 0.000001140 -0.000001071 9 7 -0.000003230 -0.000007549 -0.000001176 10 7 -0.008301951 0.011923929 0.026483832 11 6 0.000000909 0.000001948 -0.000000398 12 6 0.000003636 -0.000001065 0.000000712 13 6 0.000000209 -0.000000016 0.000002691 14 6 -0.000008237 -0.000000289 -0.000004504 15 6 -0.000002824 0.000013574 0.000003417 16 6 0.000003459 -0.000000605 -0.000001893 17 6 0.000002074 0.000001731 0.000000415 18 6 -0.000002531 -0.000003315 -0.000000130 19 6 -0.000001796 0.000004645 -0.000000587 20 6 -0.000002632 -0.000007495 0.000000390 21 6 0.000009206 -0.000010089 0.000000468 22 6 -0.000002229 -0.000015469 -0.000022613 23 6 -0.000001629 0.000018568 0.000003995 24 6 -0.000004350 -0.000023140 -0.000007094 25 6 -0.000019010 0.000030128 0.000066419 26 6 0.000053869 0.000000030 -0.000113233 27 6 0.000038507 0.000321753 0.000048296 28 6 0.000205970 -0.000292496 -0.000654049 29 6 -0.000129304 -0.000200357 0.000232800 30 6 0.000007291 -0.000087164 -0.000084893 31 6 0.008122955 -0.011672568 -0.025917129 32 1 0.000000962 0.000001414 -0.000000194 33 1 -0.000000791 0.000002367 0.000000065 34 1 0.000000420 -0.000000154 0.000003560 35 1 -0.000001975 -0.000001114 0.000000269 36 1 0.000006028 -0.000003809 -0.000000166 37 1 0.000001261 0.000002651 -0.000000181 38 1 0.000006742 -0.000010762 -0.000014415 39 1 -0.000003289 -0.000005044 0.000009313 40 1 -0.000001364 0.000008660 0.000004966 41 1 0.000002684 -0.000006738 -0.000011346 42 1 -0.000004317 0.000004344 -0.000001842 43 1 0.000003738 0.000005191 0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.026483832 RMS 0.003722173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207943 RMS 0.001967018 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 -- RFO/linear search Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329690 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00001 0.00000 -0.00002 -0.00002 3.29224 R2 3.23921 0.00003 0.00000 0.00005 0.00005 3.23926 R3 2.53846 0.00000 0.00000 0.00001 0.00001 2.53846 R4 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R5 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R6 2.59851 -0.00000 0.00000 -0.00000 -0.00000 2.59851 R7 2.56071 -0.00000 0.00000 -0.00000 -0.00000 2.56071 R8 2.50055 0.00000 0.00000 0.00000 0.00000 2.50055 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45982 0.00002 0.00000 0.00004 0.00004 2.45985 R14 2.60226 0.00001 0.00000 0.00002 0.00002 2.60228 R15 2.16931 0.03021 0.00000 0.05000 0.05000 2.21931 R16 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.98233 -0.00000 0.00000 -0.00000 -0.00000 2.98233 R22 2.77203 0.00000 0.00000 0.00000 0.00000 2.77204 R23 2.78938 -0.00000 0.00000 -0.00000 -0.00000 2.78938 R24 2.77223 -0.00000 0.00000 -0.00001 -0.00001 2.77223 R25 2.99863 0.00000 0.00000 0.00001 0.00001 2.99864 R26 2.54563 0.00000 0.00000 0.00000 0.00000 2.54563 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73224 -0.00000 0.00000 -0.00000 -0.00000 2.73224 R29 2.55876 0.00000 0.00000 0.00000 0.00000 2.55876 R30 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R31 2.53089 0.00000 0.00000 0.00001 0.00001 2.53089 R32 2.79173 0.00001 0.00000 0.00001 0.00001 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58424 -0.00000 0.00000 -0.00001 -0.00001 2.58423 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00006 0.00000 0.00010 0.00010 2.78920 R37 2.64692 -0.00009 0.00000 -0.00015 -0.00015 2.64677 R38 2.64585 -0.00009 0.00000 -0.00014 -0.00014 2.64570 R39 2.61807 0.00012 0.00000 0.00020 0.00020 2.61827 R40 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R41 2.64551 -0.00023 0.00000 -0.00037 -0.00037 2.64513 R42 2.04830 0.00001 0.00000 0.00002 0.00002 2.04831 R43 2.64427 -0.00023 0.00000 -0.00038 -0.00038 2.64389 R44 2.71154 0.00065 0.00000 0.00107 0.00107 2.71261 R45 2.61911 0.00012 0.00000 0.00019 0.00019 2.61930 R46 2.04853 0.00001 0.00000 0.00002 0.00002 2.04855 R47 2.04714 0.00001 0.00000 0.00001 0.00001 2.04715 A1 1.55427 -0.00000 0.00000 -0.00000 -0.00000 1.55427 A2 1.86635 -0.00000 0.00000 -0.00000 -0.00000 1.86634 A3 1.79427 -0.00000 0.00000 -0.00000 -0.00000 1.79427 A4 1.79373 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A6 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A7 2.27726 -0.00000 0.00000 -0.00000 -0.00000 2.27725 A8 1.94932 0.00002 0.00000 0.00003 0.00003 1.94936 A9 2.00023 -0.00000 0.00000 -0.00000 -0.00000 2.00023 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21303 -0.00000 0.00000 -0.00000 -0.00000 2.21303 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92394 0.00001 0.00000 0.00001 0.00001 1.92395 A16 1.89048 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90539 A18 1.96294 -0.00000 0.00000 -0.00000 -0.00000 1.96294 A19 1.87511 -0.00000 0.00000 -0.00000 -0.00000 1.87511 A20 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 A21 1.97558 -0.00000 0.00000 -0.00000 -0.00000 1.97558 A22 2.00360 0.00000 0.00000 0.00000 0.00000 2.00361 A23 2.00846 0.00000 0.00000 0.00000 0.00000 2.00846 A24 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A25 2.11372 -0.00000 0.00000 -0.00000 -0.00000 2.11372 A26 2.02320 0.00000 0.00000 0.00000 0.00000 2.02320 A27 2.16538 -0.00000 0.00000 -0.00001 -0.00001 2.16537 A28 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A29 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A30 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A31 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A32 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A33 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A34 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A35 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A38 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A39 2.16494 -0.00000 0.00000 -0.00000 -0.00000 2.16494 A40 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A41 2.05772 -0.00000 0.00000 -0.00000 -0.00000 2.05771 A42 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.19301 0.00001 0.00000 0.00001 0.00001 2.19302 A45 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A46 2.12865 0.00000 0.00000 0.00001 0.00001 2.12865 A47 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A48 1.94708 -0.00000 0.00000 -0.00000 -0.00000 1.94708 A49 1.99235 -0.00001 0.00000 -0.00001 -0.00001 1.99234 A50 2.19517 0.00001 0.00000 0.00002 0.00002 2.19519 A51 2.09556 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A52 1.93173 0.00002 0.00000 0.00003 0.00003 1.93176 A53 2.10214 -0.00001 0.00000 -0.00001 -0.00001 2.10213 A54 2.24926 -0.00001 0.00000 -0.00002 -0.00002 2.24924 A55 1.99706 -0.00003 0.00000 -0.00004 -0.00004 1.99702 A56 2.07826 0.00002 0.00000 0.00003 0.00003 2.07829 A57 2.20782 0.00001 0.00000 0.00002 0.00002 2.20784 A58 2.11814 0.00003 0.00000 0.00005 0.00005 2.11819 A59 2.08792 0.00004 0.00000 0.00007 0.00007 2.08799 A60 2.07713 -0.00007 0.00000 -0.00012 -0.00012 2.07701 A61 2.10749 -0.00001 0.00000 -0.00001 -0.00001 2.10748 A62 2.10274 -0.00001 0.00000 -0.00002 -0.00002 2.10272 A63 2.07289 0.00002 0.00000 0.00003 0.00003 2.07292 A64 2.08845 0.00007 0.00000 0.00012 0.00012 2.08857 A65 2.09893 -0.00003 0.00000 -0.00005 -0.00005 2.09888 A66 2.09579 -0.00004 0.00000 -0.00006 -0.00006 2.09572 A67 2.09725 -0.00006 0.00000 -0.00009 -0.00009 2.09716 A68 2.09238 0.00003 0.00000 0.00005 0.00005 2.09243 A69 2.09354 0.00003 0.00000 0.00004 0.00004 2.09359 A70 2.08823 0.00007 0.00000 0.00012 0.00012 2.08835 A71 2.09562 -0.00004 0.00000 -0.00006 -0.00006 2.09555 A72 2.09934 -0.00003 0.00000 -0.00005 -0.00005 2.09928 A73 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A74 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 A75 2.09527 0.00002 0.00000 0.00003 0.00003 2.09530 A76 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 3.13230 -0.00000 0.00000 -0.00000 -0.00000 3.13229 D3 -0.00750 -0.00000 0.00000 -0.00000 -0.00000 -0.00750 D4 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D5 -0.84863 -0.00000 0.00000 -0.00000 -0.00000 -0.84863 D6 1.67863 -0.00000 0.00000 -0.00000 -0.00000 1.67863 D7 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 D8 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D9 3.13456 0.00000 0.00000 0.00000 0.00000 3.13456 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13288 -0.00000 0.00000 -0.00000 -0.00000 -3.13288 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D13 3.11744 0.00000 0.00000 0.00000 0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D18 -3.11913 -0.00000 0.00000 -0.00000 -0.00000 -3.11913 D19 0.02081 -0.00000 0.00000 -0.00000 -0.00000 0.02081 D20 -0.84222 0.00000 0.00000 0.00000 0.00000 -0.84221 D21 -2.99665 0.00000 0.00000 0.00000 0.00000 -2.99665 D22 1.21363 0.00000 0.00000 0.00001 0.00001 1.21363 D23 2.27038 0.00000 0.00000 0.00000 0.00000 2.27038 D24 0.11594 0.00000 0.00000 0.00000 0.00000 0.11595 D25 -1.95696 0.00000 0.00000 0.00001 0.00001 -1.95696 D26 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D27 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13035 D28 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D29 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D30 1.17842 -0.00000 0.00000 -0.00000 -0.00000 1.17842 D31 -1.30564 -0.00000 0.00000 -0.00000 -0.00000 -1.30564 D32 -2.61157 -0.00000 0.00000 -0.00000 -0.00000 -2.61157 D33 -2.99309 -0.00000 0.00000 -0.00000 -0.00000 -2.99310 D34 0.80603 -0.00000 0.00000 -0.00000 -0.00000 0.80603 D35 -0.49990 -0.00000 0.00000 -0.00000 -0.00000 -0.49990 D36 -0.89601 -0.00000 0.00000 -0.00000 -0.00000 -0.89601 D37 2.90312 -0.00000 0.00000 -0.00000 -0.00000 2.90311 D38 1.59719 -0.00000 0.00000 -0.00000 -0.00000 1.59719 D39 -0.03283 0.00000 0.00000 0.00001 0.00001 -0.03282 D40 -2.58398 0.00000 0.00000 0.00001 0.00001 -2.58397 D41 2.44150 0.00000 0.00000 0.00000 0.00000 2.44151 D42 -0.10964 0.00000 0.00000 0.00001 0.00001 -0.10964 D43 0.08205 -0.00000 0.00000 -0.00000 -0.00000 0.08205 D44 2.67897 -0.00000 0.00000 -0.00000 -0.00000 2.67897 D45 -2.39986 -0.00000 0.00000 -0.00000 -0.00000 -2.39986 D46 0.19707 -0.00000 0.00000 -0.00000 -0.00000 0.19707 D47 -2.87279 0.00000 0.00000 0.00000 0.00000 -2.87278 D48 0.28488 0.00000 0.00000 0.00000 0.00000 0.28488 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90600 0.00000 0.00000 0.00000 0.00000 2.90600 D51 2.31290 0.00000 0.00000 0.00000 0.00000 2.31290 D52 -0.81263 0.00000 0.00000 0.00000 0.00000 -0.81262 D53 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D54 3.06246 0.00000 0.00000 0.00000 0.00000 3.06246 D55 -2.55513 -0.00000 0.00000 -0.00000 -0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 -0.00000 0.00000 -0.00000 -0.00000 1.16964 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23754 -0.00000 0.00000 -0.00000 -0.00000 -0.23755 D60 -2.57430 -0.00000 0.00000 -0.00000 -0.00000 -2.57430 D61 2.28071 -0.00000 0.00000 -0.00000 -0.00000 2.28070 D62 -0.05605 0.00000 0.00000 0.00000 0.00000 -0.05605 D63 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D64 -0.20735 0.00000 0.00000 0.00000 0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91800 -0.00000 0.00000 -0.00000 -0.00000 2.91800 D67 -2.85069 -0.00000 0.00000 -0.00000 -0.00000 -2.85069 D68 0.45772 -0.00000 0.00000 -0.00000 -0.00000 0.45772 D69 0.48161 -0.00000 0.00000 -0.00000 -0.00000 0.48161 D70 -2.49317 -0.00000 0.00000 -0.00000 -0.00000 -2.49317 D71 -0.24881 0.00000 0.00000 0.00000 0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79693 0.00000 0.00000 0.00000 0.00000 2.79693 D74 -0.24655 -0.00000 0.00000 -0.00000 -0.00000 -0.24655 D75 -0.05365 0.00001 0.00000 0.00001 0.00001 -0.05364 D76 3.07127 0.00001 0.00000 0.00001 0.00001 3.07128 D77 1.28359 0.00001 0.00000 0.00002 0.00002 1.28361 D78 -1.87467 0.00001 0.00000 0.00001 0.00001 -1.87465 D79 -2.67138 0.00001 0.00000 0.00001 0.00001 -2.67137 D80 0.45354 0.00001 0.00000 0.00001 0.00001 0.45355 D81 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D82 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D83 -3.12262 0.00000 0.00000 0.00000 0.00000 -3.12262 D84 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D85 -2.95814 0.00001 0.00000 0.00002 0.00002 -2.95812 D86 0.18406 0.00001 0.00000 0.00002 0.00002 0.18408 D87 0.19368 0.00001 0.00000 0.00002 0.00002 0.19370 D88 -2.94731 0.00001 0.00000 0.00002 0.00002 -2.94729 D89 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D90 0.02131 0.00000 0.00000 0.00000 0.00000 0.02131 D91 0.00879 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D92 -3.12089 0.00000 0.00000 0.00000 0.00000 -3.12089 D93 3.13416 0.00000 0.00000 0.00000 0.00000 3.13416 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D99 3.12515 -0.00000 0.00000 -0.00000 -0.00000 3.12515 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D102 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D103 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D108 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D109 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D112 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.030208 0.000002 NO RMS Force 0.001967 0.000001 NO Maximum Displacement 0.044156 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-4.907169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725700 5.241696 7.313441 2 9 0 -1.079821 8.010607 3.879255 3 9 0 3.942232 9.709414 4.071876 4 8 0 3.115231 5.632474 4.850718 5 1 0 3.283906 5.417944 3.911536 6 7 0 5.203987 7.490454 0.928393 7 7 0 4.350093 6.050568 2.434753 8 7 0 4.957114 7.085941 3.062853 9 7 0 2.066953 7.504806 8.474176 10 7 0 -0.540138 9.416214 15.389051 11 6 0 4.522174 6.342132 1.157967 12 6 0 5.455178 7.931658 2.150358 13 6 0 4.961202 7.154876 4.514142 14 6 0 3.563172 6.916396 5.054965 15 6 0 2.449239 8.029861 4.954937 16 6 0 1.092830 7.556918 4.615418 17 6 0 0.153578 8.431148 4.205322 18 6 0 0.394224 9.850010 4.344492 19 6 0 1.683490 10.263446 4.327641 20 6 0 2.691681 9.393743 4.472094 21 6 0 3.118648 7.538156 6.307006 22 6 0 2.337496 6.871964 7.369306 23 6 0 1.065854 5.465926 8.879523 24 6 0 1.345571 6.720476 9.346384 25 6 0 0.942839 7.281902 10.650656 26 6 0 0.403329 6.471711 11.657742 27 6 0 0.019250 7.014031 12.873497 28 6 0 0.177031 8.386152 13.100817 29 6 0 0.721402 9.205425 12.105884 30 6 0 1.099858 8.651879 10.892806 31 6 0 -0.217337 8.952674 14.359406 32 1 0 4.142948 5.703183 0.373836 33 1 0 5.980188 8.836813 2.415845 34 1 0 0.857175 6.505415 4.713565 35 1 0 -0.446841 10.487489 4.612394 36 1 0 3.763503 8.311438 6.711607 37 1 0 0.507990 4.673773 9.356899 38 1 0 0.288986 5.404689 11.502887 39 1 0 -0.396272 6.379398 13.647749 40 1 0 0.844260 10.267647 12.284063 41 1 0 1.521703 9.280313 10.117783 42 1 0 5.361072 8.120659 4.808825 43 1 0 5.604323 6.364576 4.909132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227949 0.000000 3 F 5.948215 5.305098 0.000000 4 O 2.854559 4.919118 4.232253 0.000000 5 H 3.745934 5.075929 4.344631 0.978027 0.000000 6 N 7.610796 6.961637 4.049357 4.816599 4.108668 7 N 5.598509 5.950824 4.029103 2.745282 1.928174 8 N 5.648962 6.161664 2.988431 2.949841 2.510399 9 N 2.566208 5.592076 5.268512 4.211170 5.162716 10 N 9.368890 11.607858 12.176044 11.778576 12.741382 11 C 6.849896 6.447602 4.490632 4.014911 3.157463 12 C 6.913923 6.760291 3.023516 4.248946 3.759645 13 C 4.686662 6.134274 2.785599 2.416320 2.488653 14 C 3.358814 4.912940 2.985147 1.375072 1.905460 15 C 3.722890 3.689408 2.414482 2.490355 2.933848 16 C 3.611109 2.338415 3.612169 2.801599 3.141890 17 C 4.722772 1.343297 4.000709 4.125591 4.354843 18 C 5.641280 2.402635 3.561242 5.044576 5.308570 19 C 5.842495 3.593358 2.339719 4.875387 5.119899 20 C 5.123071 4.060634 1.350445 3.803931 4.058563 21 C 2.868264 4.872815 3.223114 2.398418 3.203261 22 C 1.742179 5.015478 4.636739 2.912815 3.868596 23 C 1.714144 6.006829 7.028102 4.523158 5.440859 24 C 2.542469 6.118534 6.595214 4.952420 5.915345 25 C 3.989024 7.104508 7.626895 6.409304 7.373647 26 C 4.704737 8.066771 8.975072 7.375249 8.331377 27 C 6.080079 9.115783 10.006169 8.709694 9.670688 28 C 6.766069 9.314392 9.871653 9.180408 10.144250 29 C 6.299784 8.505846 8.670239 8.434087 9.383964 30 C 4.983260 7.372390 7.464755 7.048785 7.997908 31 C 8.197095 10.557695 11.122407 10.608717 11.571992 32 H 7.363027 6.699962 5.455793 4.593874 3.651663 33 H 7.417006 7.257267 2.767153 4.940079 4.603879 34 H 3.018390 2.591067 4.493879 2.424800 2.777565 35 H 6.287601 2.659529 4.490159 6.026303 6.333242 36 H 3.733384 5.618764 2.992401 3.325660 4.054963 37 H 2.445624 6.607585 8.067414 5.293626 6.157229 38 H 4.431949 8.172160 9.332566 7.231244 8.160780 39 H 6.776474 9.927314 11.027647 9.501385 10.452844 40 H 7.123496 8.912749 8.794832 9.049682 9.978511 41 H 4.921013 6.877449 6.526568 6.602123 7.519358 42 H 5.270431 6.508557 2.253962 3.352106 3.524828 43 H 4.699497 6.960449 3.827726 2.595181 2.697341 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186434 1.354614 0.000000 9 N 8.171904 6.618319 6.149056 0.000000 10 N 15.678461 14.249763 13.696171 7.633211 0.000000 11 C 1.355071 1.320910 2.090697 7.804282 15.414302 12 C 1.323236 2.200135 1.340132 7.186998 14.608583 13 C 3.609592 2.432449 1.452931 4.917417 12.395242 14 C 4.477769 2.869566 2.437280 3.778345 11.396471 15 C 4.908426 3.725878 3.280305 3.578668 10.942078 16 C 5.522697 4.199303 4.191058 3.980156 11.054172 17 C 6.093423 5.139339 5.117497 4.768881 11.248440 18 C 6.353822 5.807904 5.486587 5.035106 11.092496 19 C 5.624791 5.333117 4.734220 4.995086 11.314464 20 C 4.742574 4.251811 3.527619 4.469343 11.385302 21 C 5.768916 4.327090 3.756193 2.409107 9.969822 22 C 7.077051 5.392128 5.045168 1.301698 8.892148 23 C 9.189305 7.256934 7.183314 2.307279 7.781898 24 C 9.292083 7.566146 7.256692 1.377067 6.880168 25 C 10.617121 8.979232 8.586475 2.459753 5.404340 26 C 11.798435 10.040808 9.746094 3.737650 4.845915 27 C 13.030502 11.342479 10.983460 4.877292 3.522983 28 C 13.200017 11.689067 11.193768 5.074878 2.609861 29 C 12.164333 10.800522 10.208324 4.229885 3.523506 30 C 10.838926 9.427062 8.867850 2.846195 4.846649 31 C 14.557504 13.095074 12.564702 6.476900 1.174410 32 H 2.151204 2.100230 3.131405 8.554011 16.160896 33 H 2.151205 3.228115 2.128580 7.334236 14.531154 34 H 5.847444 4.195276 4.457730 4.074867 11.153082 35 H 7.381459 6.887594 6.570718 5.488981 10.830173 36 H 6.016192 4.873099 4.029883 2.575963 9.748840 37 H 10.051158 8.035758 8.076402 3.350270 7.744429 38 H 11.845994 9.956947 9.790414 4.092035 5.646419 39 H 13.942000 12.180615 11.882676 5.839511 3.503581 40 H 12.476828 11.273132 10.586290 4.862459 3.504632 41 H 10.060203 8.801135 8.147966 2.480155 5.661795 42 H 3.934410 3.308106 2.069358 4.966415 12.183756 43 H 4.156219 2.791818 2.085185 5.150014 12.525797 11 12 13 14 15 11 C 0.000000 12 C 2.093305 0.000000 13 C 3.480978 2.536707 0.000000 14 C 4.054141 3.612090 1.517844 0.000000 15 C 4.643540 4.112295 2.696267 1.578181 0.000000 16 C 5.018971 5.024642 3.890526 2.589606 1.476074 17 C 5.721449 5.707830 4.983722 3.826447 2.448064 18 C 6.284832 5.840167 5.305640 4.376425 2.812236 19 C 5.786334 4.939983 4.521215 3.907039 2.443108 20 C 4.862763 3.894235 3.188262 2.690071 1.467000 21 C 5.469274 4.784552 2.599282 1.466899 1.586812 22 C 6.605624 6.170925 3.887909 2.619242 2.679998 23 C 8.505075 8.404027 6.089568 4.792463 4.887729 24 C 8.791139 8.374881 6.050790 4.834503 4.713532 25 C 10.188520 9.645644 7.336224 6.189628 5.938847 26 C 11.279492 10.864758 8.501290 7.333417 7.179218 27 C 12.569065 12.057241 9.711928 8.584774 8.345079 28 C 12.872060 12.164619 9.906327 8.852223 8.464351 29 C 11.937386 11.097010 8.933935 7.939192 7.450062 30 C 10.574227 9.793771 7.605153 6.569643 6.120950 31 C 14.267300 13.501139 11.268476 10.247501 9.818668 32 H 1.080246 3.137528 4.463081 4.870421 5.410043 33 H 3.151427 1.079549 2.875778 4.061395 4.423320 34 H 5.108929 5.453974 4.159881 2.758238 2.217400 35 H 7.335404 6.886779 6.353179 5.387836 3.813732 36 H 5.941099 4.879651 2.756986 2.175026 2.211892 37 H 9.280063 9.328597 7.031306 5.733247 5.865922 38 H 11.216775 10.979295 8.586927 7.387912 7.377931 39 H 13.423381 12.993806 10.617282 9.476365 9.294405 40 H 12.358265 11.375825 9.327927 8.419217 7.829414 41 H 9.895152 8.987266 6.910023 5.948766 5.392489 42 H 4.146766 2.666839 1.086034 2.177907 2.916909 43 H 3.904202 3.176292 1.092793 2.119451 3.567888 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412409 1.445839 0.000000 19 C 2.785137 2.390170 1.354039 0.000000 20 C 2.439424 2.727586 2.345798 1.339291 0.000000 21 C 2.639272 3.742479 4.076593 3.661253 2.644316 22 C 3.098750 4.148656 4.668464 4.602347 3.857285 23 C 4.749270 5.610075 6.343325 6.642085 6.123437 24 C 4.810983 5.547771 5.976451 6.152610 5.719884 25 C 6.043362 6.594394 6.831095 7.029842 6.759656 26 C 7.158730 7.709756 8.055843 8.351434 8.087544 27 C 8.345248 8.784277 8.995960 9.293010 9.131730 28 C 8.574865 8.895640 8.880499 9.097376 9.043979 29 C 7.678712 7.958695 7.794982 7.908608 7.886204 30 C 6.372173 6.757708 6.694315 6.785217 6.656561 31 C 9.930255 10.174232 10.073614 10.294055 10.315806 32 H 5.543516 6.167426 6.856764 6.517478 5.702818 33 H 5.510220 6.108697 5.995769 4.914455 3.918241 34 H 1.082047 2.112298 3.396594 3.867109 3.430183 35 H 3.310414 2.180539 1.088826 2.160924 3.326603 36 H 3.477902 4.396289 4.395734 3.717537 2.708432 37 H 5.579982 6.386096 7.206288 7.610498 7.134980 38 H 7.260543 7.901408 8.427014 8.777033 8.433122 39 H 9.229680 9.678402 9.960955 10.309009 10.139743 40 H 8.137441 8.313593 7.963274 8.000560 8.074870 41 H 5.781872 6.127809 5.909877 5.875242 5.766760 42 H 4.309651 5.251534 5.279757 4.283420 2.976538 43 H 4.675630 5.871686 6.293822 5.559879 4.224966 21 22 23 24 25 21 C 0.000000 22 C 1.477326 0.000000 23 C 3.889209 2.423793 0.000000 24 C 3.612509 2.217138 1.367515 0.000000 25 C 4.864885 3.588924 2.539648 1.475980 0.000000 26 C 6.094312 4.721428 3.028043 2.508401 1.400608 27 C 7.280095 5.974158 4.409516 3.779659 2.421940 28 C 7.451716 6.309563 5.209323 4.270330 2.794480 29 C 6.492578 5.521954 4.950950 3.765554 2.422120 30 C 5.132783 4.137016 3.768920 2.486385 1.400046 31 C 8.830108 7.727743 6.620657 5.705766 4.229931 32 H 6.294348 7.318627 9.048288 9.453403 10.878698 33 H 5.001606 6.454968 8.791627 8.601799 9.777768 34 H 2.952942 3.062462 4.298755 4.663454 5.988265 35 H 4.927777 5.331520 6.761118 6.309816 6.976216 36 H 1.085130 2.130293 4.480414 3.914027 4.952999 37 H 4.931741 3.482766 1.080095 2.211481 2.943677 38 H 6.289344 4.841052 2.736661 2.738279 2.162811 39 H 8.220943 6.865491 5.070328 4.653181 3.404453 40 H 6.953285 6.157536 5.890375 4.632891 3.404763 41 H 4.484124 3.744301 4.036166 2.679336 2.147716 42 H 2.759043 4.154192 6.485914 6.218858 7.372332 43 H 3.083816 4.120929 6.096662 6.160588 7.452249 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788404 2.425790 1.399085 0.000000 30 C 2.413175 2.788081 2.407806 1.386074 0.000000 31 C 3.720133 2.454025 1.435451 2.454276 3.720590 32 H 11.912259 13.227423 13.597899 12.712735 11.340368 33 H 11.050237 12.174474 12.167512 11.031209 9.783185 34 H 6.959074 8.218595 8.622399 7.871142 6.545932 35 H 8.153906 8.973737 8.766877 7.691610 6.723490 36 H 6.256166 7.326089 7.327371 6.257141 4.969239 37 H 2.921885 4.252309 5.282822 5.304558 4.305188 38 H 1.084246 2.131035 3.384529 3.872491 3.402051 39 H 2.146629 1.083921 2.157516 3.407782 3.871987 40 H 3.872445 3.407945 2.156920 1.084046 2.147471 41 H 3.392710 3.871351 3.392073 2.144443 1.083303 42 H 8.614284 9.736458 9.782734 8.714948 7.446809 43 H 8.520889 9.749151 10.032246 9.149130 7.831112 31 32 33 34 35 31 C 0.000000 32 H 15.005580 0.000000 33 H 13.456277 4.167121 0.000000 34 H 10.009291 5.502102 6.079490 0.000000 35 H 9.869780 7.868998 6.989726 4.191372 0.000000 36 H 8.645640 6.863987 4.862436 3.962403 5.183521 37 H 6.622701 9.745154 9.770061 5.003738 7.564477 38 H 4.583041 11.781252 11.258046 6.901401 8.593904 39 H 2.675859 14.044877 13.147388 9.022565 9.925553 40 H 2.676413 13.174566 11.216362 8.453815 7.782658 41 H 4.595973 10.705666 8.910366 6.111238 5.970071 42 H 11.091640 5.195878 2.573429 4.785726 6.274737 43 H 11.397265 4.810611 3.531248 4.753262 7.328237 36 37 38 39 40 36 H 0.000000 37 H 5.552346 0.000000 38 H 6.593772 2.277601 0.000000 39 H 8.315442 4.705130 2.453583 0.000000 40 H 6.587943 6.322404 4.956503 4.303143 0.000000 41 H 4.191231 4.777737 4.296344 4.955260 2.475182 42 H 2.491827 7.491221 8.826834 10.691379 8.993905 43 H 3.229211 6.972378 8.523602 10.600509 9.606340 41 42 43 41 H 0.000000 42 H 6.653614 0.000000 43 H 7.231829 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257730 0.0643215 0.0619428 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4153613719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3812182341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-60286.chk" B after Tr= -0.000088 -0.000178 0.000790 Rot= 1.000000 0.000014 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2633 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. Error on total polarization charges = 0.01001 SCF Done: E(RwB97XD) = -1754.31452175 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005595 -0.000006068 0.000026762 2 9 0.000003470 -0.000000494 0.000001035 3 9 -0.000003869 0.000000035 0.000000272 4 8 0.000000383 0.000000912 0.000003354 5 1 0.000000294 -0.000000125 -0.000002358 6 7 0.000000198 0.000002248 0.000001026 7 7 -0.000003747 0.000002983 0.000000769 8 7 -0.000002226 0.000001247 0.000001025 9 7 -0.000003743 0.000011367 -0.000002301 10 7 0.009153492 -0.013152249 -0.029207150 11 6 0.000000347 0.000001180 0.000000171 12 6 0.000004382 0.000000527 -0.000000472 13 6 0.000003981 -0.000000516 0.000002224 14 6 -0.000009721 -0.000000490 -0.000012900 15 6 0.000001269 0.000003952 0.000013996 16 6 -0.000002655 -0.000002321 -0.000001166 17 6 -0.000002466 -0.000004232 -0.000002383 18 6 -0.000000567 0.000002465 0.000000273 19 6 -0.000001586 -0.000006655 -0.000001086 20 6 0.000000841 0.000009206 -0.000001250 21 6 0.000007621 -0.000002741 0.000001825 22 6 -0.000006653 0.000023684 0.000022224 23 6 -0.000005575 -0.000018300 -0.000009444 24 6 0.000010014 0.000022367 0.000009758 25 6 0.000018241 -0.000033940 -0.000074602 26 6 -0.000045834 -0.000005075 0.000129667 27 6 -0.000043038 -0.000357619 -0.000053794 28 6 -0.000227498 0.000319398 0.000721498 29 6 0.000141287 0.000218752 -0.000256408 30 6 -0.000022551 0.000096942 0.000088578 31 6 -0.008959319 0.012867451 0.028582686 32 1 0.000000951 0.000001416 -0.000000032 33 1 -0.000000738 0.000002374 -0.000000114 34 1 -0.000000762 -0.000000364 0.000001206 35 1 -0.000001181 -0.000001857 0.000001114 36 1 0.000004926 -0.000005493 0.000002601 37 1 -0.000000095 -0.000004042 -0.000000808 38 1 -0.000002242 0.000008778 0.000016401 39 1 0.000005754 0.000001814 -0.000010095 40 1 -0.000001783 -0.000011608 -0.000005221 41 1 -0.000003784 0.000006107 0.000013064 42 1 -0.000003848 0.000003592 -0.000001604 43 1 0.000003623 0.000005393 0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.029207150 RMS 0.004104852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033313638 RMS 0.002169248 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 -- RFO/linear search Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329768 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00002 0.00000 0.00002 0.00002 3.29227 R2 3.23926 -0.00003 0.00000 -0.00005 -0.00005 3.23921 R3 2.53846 -0.00000 0.00000 -0.00001 -0.00001 2.53846 R4 2.55197 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84820 0.00000 0.00000 0.00000 0.00000 1.84821 R6 2.59851 0.00000 0.00000 0.00000 0.00000 2.59851 R7 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R8 2.50055 -0.00000 0.00000 -0.00000 -0.00000 2.50055 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45985 -0.00003 0.00000 -0.00004 -0.00004 2.45982 R14 2.60228 -0.00001 0.00000 -0.00002 -0.00002 2.60226 R15 2.21931 -0.03331 0.00000 -0.05000 -0.05000 2.16931 R16 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R17 2.04005 -0.00000 0.00000 -0.00000 -0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00000 -0.00000 2.86831 R19 2.05231 -0.00000 0.00000 -0.00000 -0.00000 2.05231 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.98233 0.00000 0.00000 0.00000 0.00000 2.98233 R22 2.77204 -0.00000 0.00000 -0.00000 -0.00000 2.77203 R23 2.78938 0.00000 0.00000 0.00000 0.00000 2.78938 R24 2.77223 0.00000 0.00000 0.00001 0.00001 2.77223 R25 2.99864 -0.00001 0.00000 -0.00001 -0.00001 2.99863 R26 2.54563 -0.00000 0.00000 -0.00000 -0.00000 2.54563 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73224 0.00000 0.00000 0.00000 0.00000 2.73224 R29 2.55876 -0.00000 0.00000 -0.00000 -0.00000 2.55876 R30 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R31 2.53089 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R32 2.79174 -0.00001 0.00000 -0.00001 -0.00001 2.79173 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58423 0.00000 0.00000 0.00001 0.00001 2.58424 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78920 -0.00006 0.00000 -0.00010 -0.00010 2.78910 R37 2.64677 0.00010 0.00000 0.00015 0.00015 2.64691 R38 2.64570 0.00010 0.00000 0.00014 0.00014 2.64585 R39 2.61827 -0.00013 0.00000 -0.00020 -0.00020 2.61807 R40 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 R41 2.64513 0.00025 0.00000 0.00037 0.00037 2.64551 R42 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04830 R43 2.64389 0.00025 0.00000 0.00038 0.00038 2.64427 R44 2.71261 -0.00071 0.00000 -0.00107 -0.00107 2.71154 R45 2.61930 -0.00013 0.00000 -0.00019 -0.00019 2.61911 R46 2.04855 -0.00001 0.00000 -0.00002 -0.00002 2.04853 R47 2.04715 -0.00001 0.00000 -0.00001 -0.00001 2.04714 A1 1.55427 0.00000 0.00000 0.00000 0.00000 1.55427 A2 1.86634 0.00000 0.00000 0.00000 0.00000 1.86635 A3 1.79427 0.00000 0.00000 0.00000 0.00000 1.79427 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79373 A5 1.91046 0.00000 0.00000 0.00000 0.00000 1.91047 A6 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A7 2.27725 0.00000 0.00000 0.00000 0.00000 2.27726 A8 1.94936 -0.00002 0.00000 -0.00003 -0.00003 1.94932 A9 2.00023 0.00000 0.00000 0.00000 0.00000 2.00023 A10 2.15904 0.00000 0.00000 0.00000 0.00000 2.15904 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92395 -0.00001 0.00000 -0.00001 -0.00001 1.92394 A16 1.89047 0.00000 0.00000 0.00000 0.00000 1.89048 A17 1.90539 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A19 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A20 1.90536 -0.00000 0.00000 -0.00000 -0.00000 1.90536 A21 1.97558 0.00000 0.00000 0.00000 0.00000 1.97558 A22 2.00361 -0.00000 0.00000 -0.00000 -0.00000 2.00360 A23 2.00846 -0.00000 0.00000 -0.00000 -0.00000 2.00846 A24 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A25 2.11372 0.00000 0.00000 0.00000 0.00000 2.11372 A26 2.02320 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A27 2.16537 0.00000 0.00000 0.00001 0.00001 2.16538 A28 1.95416 -0.00000 0.00000 -0.00000 -0.00000 1.95416 A29 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A30 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A31 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A32 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A33 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A34 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A35 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A36 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A37 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A38 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 A39 2.16494 0.00000 0.00000 0.00000 0.00000 2.16494 A40 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A41 2.05771 0.00000 0.00000 0.00000 0.00000 2.05772 A42 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.19302 -0.00001 0.00000 -0.00001 -0.00001 2.19301 A45 2.02663 0.00000 0.00000 0.00001 0.00001 2.02664 A46 2.12865 -0.00001 0.00000 -0.00001 -0.00001 2.12864 A47 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A48 1.94708 0.00000 0.00000 0.00000 0.00000 1.94708 A49 1.99234 0.00001 0.00000 0.00001 0.00001 1.99235 A50 2.19519 -0.00001 0.00000 -0.00002 -0.00002 2.19517 A51 2.09555 0.00000 0.00000 0.00000 0.00000 2.09556 A52 1.93176 -0.00002 0.00000 -0.00003 -0.00003 1.93173 A53 2.10213 0.00001 0.00000 0.00001 0.00001 2.10214 A54 2.24924 0.00001 0.00000 0.00002 0.00002 2.24926 A55 1.99702 0.00003 0.00000 0.00004 0.00004 1.99706 A56 2.07829 -0.00002 0.00000 -0.00003 -0.00003 2.07826 A57 2.20784 -0.00001 0.00000 -0.00002 -0.00002 2.20782 A58 2.11819 -0.00003 0.00000 -0.00005 -0.00005 2.11814 A59 2.08799 -0.00005 0.00000 -0.00007 -0.00007 2.08792 A60 2.07701 0.00008 0.00000 0.00012 0.00012 2.07713 A61 2.10748 0.00001 0.00000 0.00001 0.00001 2.10749 A62 2.10272 0.00001 0.00000 0.00002 0.00002 2.10274 A63 2.07292 -0.00002 0.00000 -0.00003 -0.00003 2.07289 A64 2.08857 -0.00008 0.00000 -0.00012 -0.00012 2.08845 A65 2.09888 0.00004 0.00000 0.00005 0.00005 2.09893 A66 2.09572 0.00004 0.00000 0.00006 0.00006 2.09579 A67 2.09716 0.00006 0.00000 0.00009 0.00009 2.09725 A68 2.09243 -0.00003 0.00000 -0.00005 -0.00005 2.09238 A69 2.09359 -0.00003 0.00000 -0.00004 -0.00004 2.09354 A70 2.08835 -0.00008 0.00000 -0.00012 -0.00012 2.08823 A71 2.09555 0.00004 0.00000 0.00006 0.00006 2.09562 A72 2.09928 0.00004 0.00000 0.00005 0.00005 2.09934 A73 2.10777 0.00001 0.00000 0.00001 0.00001 2.10778 A74 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 A75 2.09530 -0.00002 0.00000 -0.00003 -0.00003 2.09527 A76 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 3.13229 -0.00000 0.00000 -0.00000 -0.00000 3.13229 D3 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D4 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D5 -0.84863 -0.00000 0.00000 -0.00000 -0.00000 -0.84863 D6 1.67863 0.00000 0.00000 0.00000 0.00000 1.67863 D7 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 D8 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D9 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13288 0.00000 0.00000 0.00000 0.00000 -3.13288 D12 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11744 0.00000 0.00000 0.00000 0.00000 3.11744 D14 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D15 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D18 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11913 D19 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D20 -0.84221 0.00000 0.00000 0.00001 0.00001 -0.84221 D21 -2.99665 0.00000 0.00000 0.00001 0.00001 -2.99664 D22 1.21363 0.00000 0.00000 0.00000 0.00000 1.21364 D23 2.27038 0.00000 0.00000 0.00001 0.00001 2.27039 D24 0.11595 0.00000 0.00000 0.00001 0.00001 0.11595 D25 -1.95696 0.00000 0.00000 0.00000 0.00000 -1.95695 D26 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00357 D27 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13034 D28 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D29 -3.13503 0.00000 0.00000 0.00000 0.00000 -3.13503 D30 1.17842 -0.00000 0.00000 -0.00000 -0.00000 1.17842 D31 -1.30564 -0.00000 0.00000 -0.00000 -0.00000 -1.30565 D32 -2.61157 -0.00000 0.00000 -0.00000 -0.00000 -2.61157 D33 -2.99310 -0.00000 0.00000 -0.00000 -0.00000 -2.99310 D34 0.80603 -0.00000 0.00000 -0.00000 -0.00000 0.80602 D35 -0.49990 -0.00000 0.00000 -0.00000 -0.00000 -0.49990 D36 -0.89601 -0.00000 0.00000 -0.00000 -0.00000 -0.89601 D37 2.90311 -0.00000 0.00000 -0.00000 -0.00000 2.90311 D38 1.59719 -0.00000 0.00000 -0.00000 -0.00000 1.59719 D39 -0.03282 -0.00000 0.00000 -0.00000 -0.00000 -0.03283 D40 -2.58397 -0.00000 0.00000 -0.00000 -0.00000 -2.58397 D41 2.44151 0.00000 0.00000 0.00000 0.00000 2.44151 D42 -0.10964 0.00000 0.00000 0.00000 0.00000 -0.10964 D43 0.08205 -0.00000 0.00000 -0.00000 -0.00000 0.08205 D44 2.67897 -0.00000 0.00000 -0.00000 -0.00000 2.67897 D45 -2.39986 -0.00000 0.00000 -0.00000 -0.00000 -2.39986 D46 0.19707 0.00000 0.00000 0.00000 0.00000 0.19707 D47 -2.87278 -0.00000 0.00000 -0.00000 -0.00000 -2.87278 D48 0.28488 -0.00000 0.00000 -0.00000 -0.00000 0.28488 D49 -0.25166 0.00000 0.00000 0.00000 0.00000 -0.25166 D50 2.90600 0.00000 0.00000 0.00000 0.00000 2.90601 D51 2.31290 0.00000 0.00000 0.00000 0.00000 2.31290 D52 -0.81262 0.00000 0.00000 0.00000 0.00000 -0.81262 D53 0.01613 -0.00000 0.00000 -0.00000 -0.00000 0.01613 D54 3.06246 -0.00000 0.00000 -0.00000 -0.00000 3.06245 D55 -2.55513 0.00000 0.00000 0.00000 0.00000 -2.55513 D56 0.49120 -0.00000 0.00000 -0.00000 -0.00000 0.49120 D57 1.16964 0.00000 0.00000 0.00000 0.00000 1.16965 D58 -2.06721 -0.00000 0.00000 -0.00000 -0.00000 -2.06721 D59 -0.23755 0.00000 0.00000 0.00000 0.00000 -0.23754 D60 -2.57430 0.00000 0.00000 0.00000 0.00000 -2.57430 D61 2.28070 0.00000 0.00000 0.00001 0.00001 2.28071 D62 -0.05605 0.00000 0.00000 0.00000 0.00000 -0.05605 D63 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D64 -0.20735 -0.00000 0.00000 -0.00000 -0.00000 -0.20735 D65 -0.02934 -0.00000 0.00000 -0.00000 -0.00000 -0.02934 D66 2.91800 -0.00000 0.00000 -0.00000 -0.00000 2.91800 D67 -2.85069 0.00000 0.00000 0.00000 0.00000 -2.85069 D68 0.45772 0.00000 0.00000 0.00000 0.00000 0.45772 D69 0.48161 0.00000 0.00000 0.00000 0.00000 0.48161 D70 -2.49317 0.00000 0.00000 0.00000 0.00000 -2.49317 D71 -0.24881 -0.00000 0.00000 -0.00000 -0.00000 -0.24881 D72 2.71494 -0.00000 0.00000 -0.00000 -0.00000 2.71494 D73 2.79693 -0.00000 0.00000 -0.00000 -0.00000 2.79693 D74 -0.24655 0.00000 0.00000 0.00000 0.00000 -0.24655 D75 -0.05364 0.00001 0.00000 0.00001 0.00001 -0.05362 D76 3.07128 0.00001 0.00000 0.00001 0.00001 3.07130 D77 1.28361 0.00001 0.00000 0.00001 0.00001 1.28362 D78 -1.87465 0.00001 0.00000 0.00001 0.00001 -1.87464 D79 -2.67137 0.00001 0.00000 0.00001 0.00001 -2.67136 D80 0.45355 0.00001 0.00000 0.00001 0.00001 0.45356 D81 0.00732 -0.00000 0.00000 -0.00000 -0.00000 0.00732 D82 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D83 -3.12262 0.00000 0.00000 0.00000 0.00000 -3.12262 D84 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D85 -2.95812 0.00001 0.00000 0.00001 0.00001 -2.95811 D86 0.18408 0.00000 0.00000 0.00001 0.00001 0.18408 D87 0.19370 0.00001 0.00000 0.00001 0.00001 0.19371 D88 -2.94729 0.00001 0.00000 0.00001 0.00001 -2.94728 D89 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D90 0.02131 0.00000 0.00000 0.00000 0.00000 0.02131 D91 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D92 -3.12089 0.00000 0.00000 0.00000 0.00000 -3.12088 D93 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D96 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D97 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D98 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D99 3.12515 0.00000 0.00000 0.00000 0.00000 3.12515 D100 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D101 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D102 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D103 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D108 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D109 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D111 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D112 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.033314 0.000002 NO RMS Force 0.002169 0.000001 NO Maximum Displacement 0.044204 0.000006 NO RMS Displacement 0.003298 0.000004 NO Predicted change in Energy=-3.226448D-04 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7422 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7141 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3433 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3504 -DE/DX = 0.0 ! ! R5 R(4,5) 0.978 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3751 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3551 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3232 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3546 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3401 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4529 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3017 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3771 -DE/DX = 0.0 ! ! R15 R(10,31) 1.148 -DE/DX = -0.0333 ! ! R16 R(11,32) 1.0802 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0795 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5178 -DE/DX = 0.0 ! ! R19 R(13,42) 1.086 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5782 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4669 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4761 -DE/DX = 0.0 ! ! R24 R(15,20) 1.467 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5868 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3471 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4458 -DE/DX = 0.0 ! ! R29 R(18,19) 1.354 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3393 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4773 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3675 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4759 -DE/DX = -0.0001 ! ! R37 R(25,26) 1.4007 -DE/DX = 0.0001 ! ! R38 R(25,30) 1.4001 -DE/DX = 0.0001 ! ! R39 R(26,27) 1.3854 -DE/DX = -0.0001 ! ! R40 R(26,38) 1.0842 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3999 -DE/DX = 0.0002 ! ! R42 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3993 -DE/DX = 0.0003 ! ! R44 R(28,31) 1.4349 -DE/DX = -0.0007 ! ! R45 R(29,30) 1.386 -DE/DX = -0.0001 ! ! R46 R(29,40) 1.084 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0533 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9338 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8041 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7734 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4616 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0444 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.4771 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.6879 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.605 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7037 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6913 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.354 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7974 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8485 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2339 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.3163 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1709 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4683 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4362 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1689 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1926 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.798 -DE/DX = 0.0 ! ! A23 A(4,14,21) 115.0762 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.1101 -DE/DX = 0.0 ! ! A25 A(13,14,21) 121.1073 -DE/DX = 0.0 ! ! A26 A(14,15,16) 115.9207 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0669 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.9652 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9705 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9219 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.1859 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.382 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4256 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7256 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9086 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.4402 -DE/DX = 0.0 ! ! A37 A(17,18,19) 117.1885 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.0126 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.0417 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.1414 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.8984 -DE/DX = 0.0 ! ! A42 A(3,20,19) 120.8865 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.9855 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.6501 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1178 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9623 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.3395 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.5595 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1533 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7739 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0667 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.68 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4436 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8731 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.4233 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0756 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.4988 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3603 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6289 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.0108 -DE/DX = 0.0001 ! ! A61 A(25,26,27) 120.7505 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4782 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7678 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6596 -DE/DX = -0.0001 ! ! A65 A(26,27,39) 120.2597 -DE/DX = 0.0 ! ! A66 A(28,27,39) 120.0798 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.1638 -DE/DX = 0.0001 ! ! A68 A(27,28,31) 119.8847 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9513 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6468 -DE/DX = -0.0001 ! ! A71 A(28,29,40) 120.07 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2832 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7668 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.1828 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.0504 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0004 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 179.9895 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.3731 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.4672 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4297 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.9671 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.623 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.1784 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.1883 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4538 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5968 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3999 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.5009 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0436 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.6161 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3146 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7348 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2383 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.6671 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.7129 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 1.1925 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.2549 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.6949 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.5364 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.0836 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.6436 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.1252 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2047 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.3555 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1411 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.6237 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.5184 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.808 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -149.6319 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.4919 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.1818 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.6421 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.3376 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 166.3361 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 91.5122 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.8808 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.0506 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 139.8881 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -6.2817 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.701 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.4937 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.5017 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.291 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.5984 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.3225 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.419 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.5019 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.5193 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.5598 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 0.924 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.4656 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -146.3979 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.1437 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 67.0157 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.4427 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -13.6102 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.4966 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.6749 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.2114 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.2493 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.8805 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.6812 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.189 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.3326 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.2252 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.5942 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.8479 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.256 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 155.5543 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 160.2522 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.1262 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -3.0725 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 175.9724 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 73.5459 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -107.4092 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -153.0575 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 25.9873 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4193 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.8568 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.9127 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.5248 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.4875 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.5473 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.0985 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.8667 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4618 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.2211 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5037 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.8135 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5742 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3541 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3918 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6798 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2707 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9258 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.0579 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.5972 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0798 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.902 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.576 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2463 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1898 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9112 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.988 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.089 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0493 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.977 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8495 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0782 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725700 5.241696 7.313441 2 9 0 -1.079821 8.010607 3.879255 3 9 0 3.942232 9.709414 4.071876 4 8 0 3.115231 5.632474 4.850718 5 1 0 3.283906 5.417944 3.911536 6 7 0 5.203987 7.490454 0.928393 7 7 0 4.350093 6.050568 2.434753 8 7 0 4.957114 7.085941 3.062853 9 7 0 2.066953 7.504806 8.474176 10 7 0 -0.540138 9.416214 15.389051 11 6 0 4.522174 6.342132 1.157967 12 6 0 5.455178 7.931658 2.150358 13 6 0 4.961202 7.154876 4.514142 14 6 0 3.563172 6.916396 5.054965 15 6 0 2.449239 8.029861 4.954937 16 6 0 1.092830 7.556918 4.615418 17 6 0 0.153578 8.431148 4.205322 18 6 0 0.394224 9.850010 4.344492 19 6 0 1.683490 10.263446 4.327641 20 6 0 2.691681 9.393743 4.472094 21 6 0 3.118648 7.538156 6.307006 22 6 0 2.337496 6.871964 7.369306 23 6 0 1.065854 5.465926 8.879523 24 6 0 1.345571 6.720476 9.346384 25 6 0 0.942839 7.281902 10.650656 26 6 0 0.403329 6.471711 11.657742 27 6 0 0.019250 7.014031 12.873497 28 6 0 0.177031 8.386152 13.100817 29 6 0 0.721402 9.205425 12.105884 30 6 0 1.099858 8.651879 10.892806 31 6 0 -0.217337 8.952674 14.359406 32 1 0 4.142948 5.703183 0.373836 33 1 0 5.980188 8.836813 2.415845 34 1 0 0.857175 6.505415 4.713565 35 1 0 -0.446841 10.487489 4.612394 36 1 0 3.763503 8.311438 6.711607 37 1 0 0.507990 4.673773 9.356899 38 1 0 0.288986 5.404689 11.502887 39 1 0 -0.396272 6.379398 13.647749 40 1 0 0.844260 10.267647 12.284063 41 1 0 1.521703 9.280313 10.117783 42 1 0 5.361072 8.120659 4.808825 43 1 0 5.604323 6.364576 4.909132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227949 0.000000 3 F 5.948215 5.305098 0.000000 4 O 2.854559 4.919118 4.232253 0.000000 5 H 3.745934 5.075929 4.344631 0.978027 0.000000 6 N 7.610796 6.961637 4.049357 4.816599 4.108668 7 N 5.598509 5.950824 4.029103 2.745282 1.928174 8 N 5.648962 6.161664 2.988431 2.949841 2.510399 9 N 2.566208 5.592076 5.268512 4.211170 5.162716 10 N 9.368890 11.607858 12.176044 11.778576 12.741382 11 C 6.849896 6.447602 4.490632 4.014911 3.157463 12 C 6.913923 6.760291 3.023516 4.248946 3.759645 13 C 4.686662 6.134274 2.785599 2.416320 2.488653 14 C 3.358814 4.912940 2.985147 1.375072 1.905460 15 C 3.722890 3.689408 2.414482 2.490355 2.933848 16 C 3.611109 2.338415 3.612169 2.801599 3.141890 17 C 4.722772 1.343297 4.000709 4.125591 4.354843 18 C 5.641280 2.402635 3.561242 5.044576 5.308570 19 C 5.842495 3.593358 2.339719 4.875387 5.119899 20 C 5.123071 4.060634 1.350445 3.803931 4.058563 21 C 2.868264 4.872815 3.223114 2.398418 3.203261 22 C 1.742179 5.015478 4.636739 2.912815 3.868596 23 C 1.714144 6.006829 7.028102 4.523158 5.440859 24 C 2.542469 6.118534 6.595214 4.952420 5.915345 25 C 3.989024 7.104508 7.626895 6.409304 7.373647 26 C 4.704737 8.066771 8.975072 7.375249 8.331377 27 C 6.080079 9.115783 10.006169 8.709694 9.670688 28 C 6.766069 9.314392 9.871653 9.180408 10.144250 29 C 6.299784 8.505846 8.670239 8.434087 9.383964 30 C 4.983260 7.372390 7.464755 7.048785 7.997908 31 C 8.197095 10.557695 11.122407 10.608717 11.571992 32 H 7.363027 6.699962 5.455793 4.593874 3.651663 33 H 7.417006 7.257267 2.767153 4.940079 4.603879 34 H 3.018390 2.591067 4.493879 2.424800 2.777565 35 H 6.287601 2.659529 4.490159 6.026303 6.333242 36 H 3.733384 5.618764 2.992401 3.325660 4.054963 37 H 2.445624 6.607585 8.067414 5.293626 6.157229 38 H 4.431949 8.172160 9.332566 7.231244 8.160780 39 H 6.776474 9.927314 11.027647 9.501385 10.452844 40 H 7.123496 8.912749 8.794832 9.049682 9.978511 41 H 4.921013 6.877449 6.526568 6.602123 7.519358 42 H 5.270431 6.508557 2.253962 3.352106 3.524828 43 H 4.699497 6.960449 3.827726 2.595181 2.697341 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186434 1.354614 0.000000 9 N 8.171904 6.618319 6.149056 0.000000 10 N 15.678461 14.249763 13.696171 7.633211 0.000000 11 C 1.355071 1.320910 2.090697 7.804282 15.414302 12 C 1.323236 2.200135 1.340132 7.186998 14.608583 13 C 3.609592 2.432449 1.452931 4.917417 12.395242 14 C 4.477769 2.869566 2.437280 3.778345 11.396471 15 C 4.908426 3.725878 3.280305 3.578668 10.942078 16 C 5.522697 4.199303 4.191058 3.980156 11.054172 17 C 6.093423 5.139339 5.117497 4.768881 11.248440 18 C 6.353822 5.807904 5.486587 5.035106 11.092496 19 C 5.624791 5.333117 4.734220 4.995086 11.314464 20 C 4.742574 4.251811 3.527619 4.469343 11.385302 21 C 5.768916 4.327090 3.756193 2.409107 9.969822 22 C 7.077051 5.392128 5.045168 1.301698 8.892148 23 C 9.189305 7.256934 7.183314 2.307279 7.781898 24 C 9.292083 7.566146 7.256692 1.377067 6.880168 25 C 10.617121 8.979232 8.586475 2.459753 5.404340 26 C 11.798435 10.040808 9.746094 3.737650 4.845915 27 C 13.030502 11.342479 10.983460 4.877292 3.522983 28 C 13.200017 11.689067 11.193768 5.074878 2.609861 29 C 12.164333 10.800522 10.208324 4.229885 3.523506 30 C 10.838926 9.427062 8.867850 2.846195 4.846649 31 C 14.557504 13.095074 12.564702 6.476900 1.174410 32 H 2.151204 2.100230 3.131405 8.554011 16.160896 33 H 2.151205 3.228115 2.128580 7.334236 14.531154 34 H 5.847444 4.195276 4.457730 4.074867 11.153082 35 H 7.381459 6.887594 6.570718 5.488981 10.830173 36 H 6.016192 4.873099 4.029883 2.575963 9.748840 37 H 10.051158 8.035758 8.076402 3.350270 7.744429 38 H 11.845994 9.956947 9.790414 4.092035 5.646419 39 H 13.942000 12.180615 11.882676 5.839511 3.503581 40 H 12.476828 11.273132 10.586290 4.862459 3.504632 41 H 10.060203 8.801135 8.147966 2.480155 5.661795 42 H 3.934410 3.308106 2.069358 4.966415 12.183756 43 H 4.156219 2.791818 2.085185 5.150014 12.525797 11 12 13 14 15 11 C 0.000000 12 C 2.093305 0.000000 13 C 3.480978 2.536707 0.000000 14 C 4.054141 3.612090 1.517844 0.000000 15 C 4.643540 4.112295 2.696267 1.578181 0.000000 16 C 5.018971 5.024642 3.890526 2.589606 1.476074 17 C 5.721449 5.707830 4.983722 3.826447 2.448064 18 C 6.284832 5.840167 5.305640 4.376425 2.812236 19 C 5.786334 4.939983 4.521215 3.907039 2.443108 20 C 4.862763 3.894235 3.188262 2.690071 1.467000 21 C 5.469274 4.784552 2.599282 1.466899 1.586812 22 C 6.605624 6.170925 3.887909 2.619242 2.679998 23 C 8.505075 8.404027 6.089568 4.792463 4.887729 24 C 8.791139 8.374881 6.050790 4.834503 4.713532 25 C 10.188520 9.645644 7.336224 6.189628 5.938847 26 C 11.279492 10.864758 8.501290 7.333417 7.179218 27 C 12.569065 12.057241 9.711928 8.584774 8.345079 28 C 12.872060 12.164619 9.906327 8.852223 8.464351 29 C 11.937386 11.097010 8.933935 7.939192 7.450062 30 C 10.574227 9.793771 7.605153 6.569643 6.120950 31 C 14.267300 13.501139 11.268476 10.247501 9.818668 32 H 1.080246 3.137528 4.463081 4.870421 5.410043 33 H 3.151427 1.079549 2.875778 4.061395 4.423320 34 H 5.108929 5.453974 4.159881 2.758238 2.217400 35 H 7.335404 6.886779 6.353179 5.387836 3.813732 36 H 5.941099 4.879651 2.756986 2.175026 2.211892 37 H 9.280063 9.328597 7.031306 5.733247 5.865922 38 H 11.216775 10.979295 8.586927 7.387912 7.377931 39 H 13.423381 12.993806 10.617282 9.476365 9.294405 40 H 12.358265 11.375825 9.327927 8.419217 7.829414 41 H 9.895152 8.987266 6.910023 5.948766 5.392489 42 H 4.146766 2.666839 1.086034 2.177907 2.916909 43 H 3.904202 3.176292 1.092793 2.119451 3.567888 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 C 2.412409 1.445839 0.000000 19 C 2.785137 2.390170 1.354039 0.000000 20 C 2.439424 2.727586 2.345798 1.339291 0.000000 21 C 2.639272 3.742479 4.076593 3.661253 2.644316 22 C 3.098750 4.148656 4.668464 4.602347 3.857285 23 C 4.749270 5.610075 6.343325 6.642085 6.123437 24 C 4.810983 5.547771 5.976451 6.152610 5.719884 25 C 6.043362 6.594394 6.831095 7.029842 6.759656 26 C 7.158730 7.709756 8.055843 8.351434 8.087544 27 C 8.345248 8.784277 8.995960 9.293010 9.131730 28 C 8.574865 8.895640 8.880499 9.097376 9.043979 29 C 7.678712 7.958695 7.794982 7.908608 7.886204 30 C 6.372173 6.757708 6.694315 6.785217 6.656561 31 C 9.930255 10.174232 10.073614 10.294055 10.315806 32 H 5.543516 6.167426 6.856764 6.517478 5.702818 33 H 5.510220 6.108697 5.995769 4.914455 3.918241 34 H 1.082047 2.112298 3.396594 3.867109 3.430183 35 H 3.310414 2.180539 1.088826 2.160924 3.326603 36 H 3.477902 4.396289 4.395734 3.717537 2.708432 37 H 5.579982 6.386096 7.206288 7.610498 7.134980 38 H 7.260543 7.901408 8.427014 8.777033 8.433122 39 H 9.229680 9.678402 9.960955 10.309009 10.139743 40 H 8.137441 8.313593 7.963274 8.000560 8.074870 41 H 5.781872 6.127809 5.909877 5.875242 5.766760 42 H 4.309651 5.251534 5.279757 4.283420 2.976538 43 H 4.675630 5.871686 6.293822 5.559879 4.224966 21 22 23 24 25 21 C 0.000000 22 C 1.477326 0.000000 23 C 3.889209 2.423793 0.000000 24 C 3.612509 2.217138 1.367515 0.000000 25 C 4.864885 3.588924 2.539648 1.475980 0.000000 26 C 6.094312 4.721428 3.028043 2.508401 1.400608 27 C 7.280095 5.974158 4.409516 3.779659 2.421940 28 C 7.451716 6.309563 5.209323 4.270330 2.794480 29 C 6.492578 5.521954 4.950950 3.765554 2.422120 30 C 5.132783 4.137016 3.768920 2.486385 1.400046 31 C 8.830108 7.727743 6.620657 5.705766 4.229931 32 H 6.294348 7.318627 9.048288 9.453403 10.878698 33 H 5.001606 6.454968 8.791627 8.601799 9.777768 34 H 2.952942 3.062462 4.298755 4.663454 5.988265 35 H 4.927777 5.331520 6.761118 6.309816 6.976216 36 H 1.085130 2.130293 4.480414 3.914027 4.952999 37 H 4.931741 3.482766 1.080095 2.211481 2.943677 38 H 6.289344 4.841052 2.736661 2.738279 2.162811 39 H 8.220943 6.865491 5.070328 4.653181 3.404453 40 H 6.953285 6.157536 5.890375 4.632891 3.404763 41 H 4.484124 3.744301 4.036166 2.679336 2.147716 42 H 2.759043 4.154192 6.485914 6.218858 7.372332 43 H 3.083816 4.120929 6.096662 6.160588 7.452249 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.408062 1.399745 0.000000 29 C 2.788404 2.425790 1.399085 0.000000 30 C 2.413175 2.788081 2.407806 1.386074 0.000000 31 C 3.720133 2.454025 1.435451 2.454276 3.720590 32 H 11.912259 13.227423 13.597899 12.712735 11.340368 33 H 11.050237 12.174474 12.167512 11.031209 9.783185 34 H 6.959074 8.218595 8.622399 7.871142 6.545932 35 H 8.153906 8.973737 8.766877 7.691610 6.723490 36 H 6.256166 7.326089 7.327371 6.257141 4.969239 37 H 2.921885 4.252309 5.282822 5.304558 4.305188 38 H 1.084246 2.131035 3.384529 3.872491 3.402051 39 H 2.146629 1.083921 2.157516 3.407782 3.871987 40 H 3.872445 3.407945 2.156920 1.084046 2.147471 41 H 3.392710 3.871351 3.392073 2.144443 1.083303 42 H 8.614284 9.736458 9.782734 8.714948 7.446809 43 H 8.520889 9.749151 10.032246 9.149130 7.831112 31 32 33 34 35 31 C 0.000000 32 H 15.005580 0.000000 33 H 13.456277 4.167121 0.000000 34 H 10.009291 5.502102 6.079490 0.000000 35 H 9.869780 7.868998 6.989726 4.191372 0.000000 36 H 8.645640 6.863987 4.862436 3.962403 5.183521 37 H 6.622701 9.745154 9.770061 5.003738 7.564477 38 H 4.583041 11.781252 11.258046 6.901401 8.593904 39 H 2.675859 14.044877 13.147388 9.022565 9.925553 40 H 2.676413 13.174566 11.216362 8.453815 7.782658 41 H 4.595973 10.705666 8.910366 6.111238 5.970071 42 H 11.091640 5.195878 2.573429 4.785726 6.274737 43 H 11.397265 4.810611 3.531248 4.753262 7.328237 36 37 38 39 40 36 H 0.000000 37 H 5.552346 0.000000 38 H 6.593772 2.277601 0.000000 39 H 8.315442 4.705130 2.453583 0.000000 40 H 6.587943 6.322404 4.956503 4.303143 0.000000 41 H 4.191231 4.777737 4.296344 4.955260 2.475182 42 H 2.491827 7.491221 8.826834 10.691379 8.993905 43 H 3.229211 6.972378 8.523602 10.600509 9.606340 41 42 43 41 H 0.000000 42 H 6.653614 0.000000 43 H 7.231829 1.775685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257730 0.0643215 0.0619428 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09406 -24.85556 -24.84469 -19.30577 -14.56121 Alpha occ. eigenvalues -- -14.49903 -14.46909 -14.46827 -14.45865 -10.41611 Alpha occ. eigenvalues -- -10.41037 -10.39751 -10.39040 -10.38091 -10.37035 Alpha occ. eigenvalues -- -10.36282 -10.36272 -10.36100 -10.35916 -10.35360 Alpha occ. eigenvalues -- -10.35326 -10.34302 -10.33961 -10.33877 -10.33099 Alpha occ. eigenvalues -- -10.33027 -10.32842 -10.32270 -10.31894 -10.28738 Alpha occ. eigenvalues -- -8.11274 -6.06192 -6.05809 -6.05508 -1.34183 Alpha occ. eigenvalues -- -1.33354 -1.20686 -1.17607 -1.08842 -1.02515 Alpha occ. eigenvalues -- -1.01538 -1.01039 -0.98398 -0.96334 -0.95059 Alpha occ. eigenvalues -- -0.91494 -0.90941 -0.86931 -0.86472 -0.85831 Alpha occ. eigenvalues -- -0.85155 -0.82031 -0.76133 -0.74605 -0.73962 Alpha occ. eigenvalues -- -0.72347 -0.72127 -0.71734 -0.70556 -0.67768 Alpha occ. eigenvalues -- -0.66421 -0.65618 -0.65309 -0.64348 -0.63042 Alpha occ. eigenvalues -- -0.62818 -0.61176 -0.60416 -0.58639 -0.58254 Alpha occ. eigenvalues -- -0.57450 -0.56680 -0.56072 -0.55628 -0.55271 Alpha occ. eigenvalues -- -0.54202 -0.53508 -0.53233 -0.52605 -0.52514 Alpha occ. eigenvalues -- -0.52266 -0.51027 -0.50520 -0.49816 -0.49605 Alpha occ. eigenvalues -- -0.49037 -0.47719 -0.46862 -0.46709 -0.46394 Alpha occ. eigenvalues -- -0.45609 -0.45274 -0.44421 -0.44117 -0.42118 Alpha occ. eigenvalues -- -0.41663 -0.41133 -0.38698 -0.38180 -0.38028 Alpha occ. eigenvalues -- -0.37551 -0.36850 -0.36285 -0.35395 -0.35010 Alpha occ. eigenvalues -- -0.32863 -0.30855 -0.28979 Alpha virt. eigenvalues -- -0.03693 -0.00278 0.03394 0.05225 0.06552 Alpha virt. eigenvalues -- 0.08135 0.09676 0.09954 0.10674 0.11542 Alpha virt. eigenvalues -- 0.13555 0.15238 0.16630 0.17469 0.17886 Alpha virt. eigenvalues -- 0.18475 0.19571 0.20367 0.20916 0.21541 Alpha virt. eigenvalues -- 0.21995 0.22781 0.23190 0.24125 0.24222 Alpha virt. eigenvalues -- 0.24523 0.25243 0.25864 0.26238 0.27225 Alpha virt. eigenvalues -- 0.27532 0.27948 0.28323 0.29022 0.31102 Alpha virt. eigenvalues -- 0.31239 0.32189 0.32432 0.32796 0.33295 Alpha virt. eigenvalues -- 0.34937 0.35420 0.37214 0.37709 0.38203 Alpha virt. eigenvalues -- 0.40095 0.40531 0.40808 0.42423 0.43295 Alpha virt. eigenvalues -- 0.43478 0.44773 0.45958 0.47202 0.47740 Alpha virt. eigenvalues -- 0.48366 0.50012 0.51202 0.52958 0.54144 Alpha virt. eigenvalues -- 0.55037 0.56121 0.57385 0.57676 0.57804 Alpha virt. eigenvalues -- 0.58765 0.59304 0.59689 0.60415 0.61088 Alpha virt. eigenvalues -- 0.61782 0.61952 0.62170 0.62845 0.62969 Alpha virt. eigenvalues -- 0.63507 0.63779 0.64120 0.65076 0.65530 Alpha virt. eigenvalues -- 0.66132 0.66369 0.66806 0.67296 0.67487 Alpha virt. eigenvalues -- 0.68129 0.68430 0.68556 0.69961 0.70505 Alpha virt. eigenvalues -- 0.71107 0.71285 0.72599 0.72930 0.73000 Alpha virt. eigenvalues -- 0.73461 0.73818 0.74438 0.74781 0.75792 Alpha virt. eigenvalues -- 0.76013 0.76987 0.77636 0.78614 0.79278 Alpha virt. eigenvalues -- 0.80115 0.80231 0.82008 0.82348 0.83873 Alpha virt. eigenvalues -- 0.84242 0.84690 0.85702 0.86331 0.86659 Alpha virt. eigenvalues -- 0.86758 0.87565 0.87772 0.87990 0.89489 Alpha virt. eigenvalues -- 0.90278 0.90874 0.91091 0.91277 0.92115 Alpha virt. eigenvalues -- 0.92505 0.92853 0.93275 0.94044 0.94210 Alpha virt. eigenvalues -- 0.94719 0.94933 0.95746 0.96493 0.97259 Alpha virt. eigenvalues -- 0.97677 0.98741 0.99618 1.00088 1.00383 Alpha virt. eigenvalues -- 1.00977 1.02173 1.02932 1.04043 1.05052 Alpha virt. eigenvalues -- 1.06325 1.07020 1.07837 1.08221 1.08941 Alpha virt. eigenvalues -- 1.10051 1.11153 1.11541 1.12083 1.12938 Alpha virt. eigenvalues -- 1.15775 1.18117 1.18755 1.18900 1.19416 Alpha virt. eigenvalues -- 1.21063 1.22808 1.23288 1.25048 1.26170 Alpha virt. eigenvalues -- 1.27580 1.27872 1.28544 1.29243 1.30353 Alpha virt. eigenvalues -- 1.31231 1.31759 1.33397 1.33604 1.35553 Alpha virt. eigenvalues -- 1.36883 1.37760 1.38802 1.39566 1.40154 Alpha virt. eigenvalues -- 1.41647 1.42445 1.42633 1.43303 1.44304 Alpha virt. eigenvalues -- 1.44939 1.45251 1.45903 1.46005 1.47713 Alpha virt. eigenvalues -- 1.48271 1.49286 1.49667 1.50449 1.50906 Alpha virt. eigenvalues -- 1.51382 1.53307 1.53539 1.55152 1.56430 Alpha virt. eigenvalues -- 1.57150 1.57610 1.59388 1.59599 1.60034 Alpha virt. eigenvalues -- 1.60362 1.60843 1.61224 1.62587 1.64550 Alpha virt. eigenvalues -- 1.66323 1.69274 1.71028 1.73139 1.73524 Alpha virt. eigenvalues -- 1.73949 1.75046 1.76642 1.79520 1.80276 Alpha virt. eigenvalues -- 1.80711 1.81788 1.83168 1.83418 1.84826 Alpha virt. eigenvalues -- 1.85554 1.86873 1.87751 1.88444 1.88816 Alpha virt. eigenvalues -- 1.89217 1.90160 1.91105 1.91373 1.93449 Alpha virt. eigenvalues -- 1.94710 1.95299 1.95941 1.96457 1.97923 Alpha virt. eigenvalues -- 1.98215 1.99749 1.99836 2.00602 2.00923 Alpha virt. eigenvalues -- 2.01302 2.02228 2.02662 2.03841 2.04586 Alpha virt. eigenvalues -- 2.05034 2.05465 2.05989 2.06946 2.08023 Alpha virt. eigenvalues -- 2.08447 2.09012 2.09715 2.10283 2.11577 Alpha virt. eigenvalues -- 2.12527 2.14253 2.14496 2.15412 2.16579 Alpha virt. eigenvalues -- 2.18044 2.18862 2.19452 2.20200 2.20604 Alpha virt. eigenvalues -- 2.22124 2.23303 2.24069 2.25961 2.26435 Alpha virt. eigenvalues -- 2.28033 2.28255 2.29600 2.30896 2.32334 Alpha virt. eigenvalues -- 2.33717 2.34704 2.35644 2.36222 2.36550 Alpha virt. eigenvalues -- 2.37039 2.38218 2.38659 2.39037 2.40811 Alpha virt. eigenvalues -- 2.41910 2.43985 2.44243 2.45444 2.46578 Alpha virt. eigenvalues -- 2.47195 2.47834 2.48589 2.49026 2.49709 Alpha virt. eigenvalues -- 2.50808 2.52409 2.53238 2.53710 2.55352 Alpha virt. eigenvalues -- 2.55833 2.56528 2.57126 2.57781 2.58039 Alpha virt. eigenvalues -- 2.58855 2.61117 2.61648 2.61985 2.64487 Alpha virt. eigenvalues -- 2.65143 2.65624 2.66250 2.67422 2.67552 Alpha virt. eigenvalues -- 2.68210 2.69095 2.70185 2.70658 2.70782 Alpha virt. eigenvalues -- 2.72063 2.72882 2.73075 2.74855 2.75555 Alpha virt. eigenvalues -- 2.75858 2.77122 2.78101 2.78648 2.81388 Alpha virt. eigenvalues -- 2.82148 2.83752 2.84856 2.85562 2.86829 Alpha virt. eigenvalues -- 2.88549 2.90295 2.90738 2.91704 2.93507 Alpha virt. eigenvalues -- 2.94375 2.95387 2.97940 2.98423 3.00957 Alpha virt. eigenvalues -- 3.03206 3.05112 3.05725 3.10508 3.12637 Alpha virt. eigenvalues -- 3.13478 3.13806 3.14247 3.17417 3.18348 Alpha virt. eigenvalues -- 3.20524 3.24251 3.26158 3.27396 3.27961 Alpha virt. eigenvalues -- 3.32829 3.34209 3.35230 3.38950 3.44833 Alpha virt. eigenvalues -- 3.48107 3.49416 3.51478 3.54190 3.56135 Alpha virt. eigenvalues -- 3.58522 3.60657 3.61621 3.65387 3.68969 Alpha virt. eigenvalues -- 3.86006 3.92661 4.04789 4.10106 4.13269 Alpha virt. eigenvalues -- 4.13741 4.16082 4.20033 4.21414 4.23682 Alpha virt. eigenvalues -- 4.24067 4.25310 4.26749 4.30810 4.35763 Alpha virt. eigenvalues -- 4.38844 4.44492 4.46002 4.48453 4.50966 Alpha virt. eigenvalues -- 4.51292 4.52287 4.54925 4.63448 4.71886 Alpha virt. eigenvalues -- 4.78076 4.80109 4.86637 4.99265 5.20326 Alpha virt. eigenvalues -- 5.52923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.293778 -0.000007 0.000000 0.010800 -0.000205 0.000000 2 F -0.000007 9.098326 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.108760 0.000012 0.000007 -0.000068 4 O 0.010800 -0.000000 0.000012 8.163104 0.290389 -0.000017 5 H -0.000205 0.000000 0.000007 0.290389 0.319528 0.000281 6 N 0.000000 0.000000 -0.000068 -0.000017 0.000281 6.741849 7 N 0.000018 -0.000000 -0.000025 -0.022172 0.058068 -0.065877 8 N -0.000007 0.000000 -0.003786 -0.003435 -0.006354 -0.076441 9 N -0.084497 0.000000 -0.000000 0.000077 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000009 0.000369 -0.000459 0.463876 12 C 0.000000 -0.000000 0.005090 -0.000254 0.000949 0.513219 13 C 0.000402 0.000000 0.001979 -0.044458 -0.006832 0.004680 14 C -0.000258 -0.000013 -0.003722 0.256444 -0.026222 -0.000287 15 C -0.001386 0.003057 -0.059818 -0.051068 -0.003239 -0.000066 16 C 0.001397 -0.041122 0.001486 0.000676 0.000670 -0.000000 17 C 0.000492 0.278053 0.000099 0.001012 -0.000013 0.000000 18 C -0.000000 -0.039520 0.002176 -0.000023 -0.000001 -0.000000 19 C -0.000024 0.003768 -0.039807 -0.000020 -0.000003 0.000001 20 C -0.000185 0.000027 0.261233 0.001162 0.000080 -0.000012 21 C -0.067913 -0.000000 0.002524 -0.041217 0.006091 0.000003 22 C 0.318255 0.000001 0.000021 -0.002942 0.000025 -0.000000 23 C 0.291330 0.000000 0.000000 0.000363 -0.000002 0.000000 24 C -0.072085 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 0.002964 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000156 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000144 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 -0.000000 0.000006 -0.000030 -0.037128 33 H -0.000000 -0.000000 0.001425 0.000000 -0.000013 -0.026619 34 H 0.001891 -0.001163 -0.000011 0.006689 0.000219 0.000000 35 H -0.000001 0.000549 -0.000009 0.000000 -0.000000 0.000000 36 H 0.003113 0.000000 0.001181 0.001359 -0.000101 0.000000 37 H -0.026114 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000097 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000011 0.000000 0.009121 0.002601 -0.000050 0.000197 43 H 0.000054 -0.000000 0.000285 0.000055 0.000122 -0.000134 7 8 9 10 11 12 1 S 0.000018 -0.000007 -0.084497 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000025 -0.003786 -0.000000 0.000000 0.000009 0.005090 4 O -0.022172 -0.003435 0.000077 0.000000 0.000369 -0.000254 5 H 0.058068 -0.006354 0.000002 0.000000 -0.000459 0.000949 6 N -0.065877 -0.076441 0.000000 0.000000 0.463876 0.513219 7 N 6.816842 0.264291 0.000000 0.000000 0.474111 -0.102319 8 N 0.264291 6.724707 0.000000 0.000000 -0.112659 0.395177 9 N 0.000000 0.000000 6.884708 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.719803 0.000000 0.000000 11 C 0.474111 -0.112659 0.000000 0.000000 4.668621 -0.122105 12 C -0.102319 0.395177 0.000000 0.000000 -0.122105 4.671535 13 C -0.052433 0.234455 -0.000033 0.000000 0.007792 -0.033865 14 C 0.001854 -0.046278 0.003250 -0.000000 0.000305 0.000818 15 C 0.000325 -0.002673 -0.001425 -0.000000 -0.000016 0.000468 16 C 0.000080 0.000141 -0.000490 0.000000 0.000017 -0.000002 17 C -0.000006 -0.000006 -0.000019 0.000000 -0.000001 0.000001 18 C 0.000000 0.000003 0.000001 0.000000 -0.000000 -0.000001 19 C 0.000000 -0.000081 -0.000005 -0.000000 0.000001 -0.000045 20 C -0.000017 0.000426 0.000013 0.000000 0.000001 0.000301 21 C 0.000300 0.003512 -0.049419 0.000000 0.000008 -0.000159 22 C -0.000000 -0.000061 0.458637 0.000000 -0.000000 -0.000000 23 C 0.000000 0.000000 -0.113194 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.438530 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.061066 0.000011 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004542 -0.000085 -0.000000 0.000000 27 C 0.000000 0.000000 -0.000119 0.000212 -0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000003 -0.095487 -0.000000 -0.000000 29 C 0.000000 0.000000 0.000657 0.000230 0.000000 0.000000 30 C 0.000000 0.000000 -0.007900 -0.000084 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.900157 0.000000 0.000000 32 H -0.044144 0.004428 -0.000000 0.000000 0.405122 0.005362 33 H 0.002439 -0.038655 -0.000000 0.000000 0.004937 0.394712 34 H -0.000033 0.000011 0.000074 0.000000 -0.000002 -0.000000 35 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 36 H 0.000006 0.000095 -0.000517 -0.000000 0.000000 -0.000004 37 H -0.000000 -0.000000 0.003836 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000023 -0.000000 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000505 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000004 0.000497 0.000000 -0.000000 41 H 0.000000 0.000000 0.015722 -0.000000 0.000000 0.000000 42 H 0.003222 -0.033602 -0.000004 0.000000 -0.000212 -0.002039 43 H 0.000246 -0.040458 -0.000002 0.000000 0.000106 0.000906 13 14 15 16 17 18 1 S 0.000402 -0.000258 -0.001386 0.001397 0.000492 -0.000000 2 F 0.000000 -0.000013 0.003057 -0.041122 0.278053 -0.039520 3 F 0.001979 -0.003722 -0.059818 0.001486 0.000099 0.002176 4 O -0.044458 0.256444 -0.051068 0.000676 0.001012 -0.000023 5 H -0.006832 -0.026222 -0.003239 0.000670 -0.000013 -0.000001 6 N 0.004680 -0.000287 -0.000066 -0.000000 0.000000 -0.000000 7 N -0.052433 0.001854 0.000325 0.000080 -0.000006 0.000000 8 N 0.234455 -0.046278 -0.002673 0.000141 -0.000006 0.000003 9 N -0.000033 0.003250 -0.001425 -0.000490 -0.000019 0.000001 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.007792 0.000305 -0.000016 0.000017 -0.000001 -0.000000 12 C -0.033865 0.000818 0.000468 -0.000002 0.000001 -0.000001 13 C 4.957644 0.343948 -0.043377 0.002358 0.000024 -0.000019 14 C 0.343948 4.956246 0.124056 -0.017508 0.002238 0.000872 15 C -0.043377 0.124056 5.551284 0.346435 -0.032307 -0.002590 16 C 0.002358 -0.017508 0.346435 5.113218 0.565019 -0.082664 17 C 0.000024 0.002238 -0.032307 0.565019 4.547675 0.420628 18 C -0.000019 0.000872 -0.002590 -0.082664 0.420628 5.057928 19 C 0.000209 0.003774 -0.096787 -0.044319 -0.033945 0.509552 20 C -0.002703 -0.026326 0.401071 -0.035990 -0.019440 -0.060574 21 C -0.030270 0.221489 0.099725 -0.041996 -0.000518 -0.001869 22 C 0.001061 -0.017155 -0.033930 -0.002377 0.000532 0.000112 23 C 0.000002 0.000031 0.000099 -0.000196 -0.000014 -0.000000 24 C 0.000000 -0.000198 0.000054 0.000108 0.000000 -0.000000 25 C 0.000000 -0.000000 0.000004 0.000001 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.000001 -0.000000 0.000000 0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000104 0.000001 0.000000 0.000000 -0.000000 -0.000000 33 H 0.001155 -0.000034 0.000063 -0.000001 -0.000000 0.000000 34 H 0.000201 -0.002835 -0.035939 0.372863 -0.022427 0.004651 35 H 0.000000 -0.000006 0.000159 0.003022 -0.044015 0.370431 36 H -0.003771 -0.025531 -0.021016 0.002215 0.000072 0.000022 37 H 0.000000 -0.000002 0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H -0.000000 0.000001 -0.000000 0.000000 -0.000000 0.000000 42 H 0.385311 -0.026887 -0.000381 -0.000188 -0.000003 -0.000008 43 H 0.389182 -0.041210 0.004927 -0.000070 0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000024 -0.000185 -0.067913 0.318255 0.291330 -0.072085 2 F 0.003768 0.000027 -0.000000 0.000001 0.000000 -0.000000 3 F -0.039807 0.261233 0.002524 0.000021 0.000000 0.000000 4 O -0.000020 0.001162 -0.041217 -0.002942 0.000363 0.000006 5 H -0.000003 0.000080 0.006091 0.000025 -0.000002 -0.000000 6 N 0.000001 -0.000012 0.000003 -0.000000 0.000000 0.000000 7 N 0.000000 -0.000017 0.000300 -0.000000 0.000000 0.000000 8 N -0.000081 0.000426 0.003512 -0.000061 0.000000 -0.000000 9 N -0.000005 0.000013 -0.049419 0.458637 -0.113194 0.438530 10 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000001 0.000001 0.000008 -0.000000 -0.000000 -0.000000 12 C -0.000045 0.000301 -0.000159 -0.000000 0.000000 -0.000000 13 C 0.000209 -0.002703 -0.030270 0.001061 0.000002 0.000000 14 C 0.003774 -0.026326 0.221489 -0.017155 0.000031 -0.000198 15 C -0.096787 0.401071 0.099725 -0.033930 0.000099 0.000054 16 C -0.044319 -0.035990 -0.041996 -0.002377 -0.000196 0.000108 17 C -0.033945 -0.019440 -0.000518 0.000532 -0.000014 0.000000 18 C 0.509552 -0.060574 -0.001869 0.000112 -0.000000 -0.000000 19 C 5.276212 0.618054 0.005916 -0.000183 0.000000 -0.000000 20 C 0.618054 4.522162 -0.008954 0.000719 0.000001 -0.000003 21 C 0.005916 -0.008954 5.321129 0.352187 0.004598 0.003977 22 C -0.000183 0.000719 0.352187 4.965898 -0.059272 -0.071581 23 C 0.000000 0.000001 0.004598 -0.059272 5.440819 0.530625 24 C -0.000000 -0.000003 0.003977 -0.071581 0.530625 4.667503 25 C -0.000000 0.000000 -0.000240 0.011085 -0.068465 0.346835 26 C 0.000000 0.000000 0.000003 -0.000057 -0.017873 -0.046720 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000131 0.006107 28 C -0.000000 -0.000000 0.000000 0.000000 0.000004 0.000452 29 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000224 0.006227 30 C -0.000000 -0.000000 -0.000017 -0.000047 0.011114 -0.041216 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000006 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 -0.000015 0.000002 0.000000 -0.000000 0.000000 34 H 0.000381 0.002948 -0.001317 0.001260 -0.000103 -0.000006 35 H -0.025358 0.003124 0.000089 -0.000005 0.000000 0.000000 36 H 0.000033 -0.007371 0.387940 -0.016737 0.000010 0.000409 37 H 0.000000 -0.000000 -0.000058 0.001948 0.364498 -0.004924 38 H -0.000000 0.000000 0.000000 -0.000002 0.004308 -0.009064 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000004 -0.000150 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000143 41 H 0.000000 -0.000000 -0.000024 -0.000284 0.000570 -0.009509 42 H 0.000108 -0.000509 0.000831 0.000259 -0.000000 0.000000 43 H 0.000002 0.000082 -0.003585 -0.000047 0.000000 -0.000000 25 26 27 28 29 30 1 S 0.002964 0.000156 0.000000 -0.000001 0.000014 0.000144 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.061066 0.004542 -0.000119 -0.000003 0.000657 -0.007900 10 N 0.000011 -0.000085 0.000212 -0.095487 0.000230 -0.000084 11 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C -0.000000 -0.000000 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 -0.000240 0.000003 -0.000000 0.000000 -0.000000 -0.000017 22 C 0.011085 -0.000057 0.000002 0.000000 -0.000015 -0.000047 23 C -0.068465 -0.017873 0.000131 0.000004 -0.000224 0.011114 24 C 0.346835 -0.046720 0.006107 0.000452 0.006227 -0.041216 25 C 4.804095 0.548178 -0.030230 -0.020581 -0.033236 0.502176 26 C 0.548178 4.945280 0.513625 -0.042934 -0.045915 -0.061564 27 C -0.030230 0.513625 4.848343 0.539021 -0.029455 -0.045051 28 C -0.020581 -0.042934 0.539021 4.912794 0.536386 -0.041264 29 C -0.033236 -0.045915 -0.029455 0.536386 4.870206 0.495007 30 C 0.502176 -0.061564 -0.045051 -0.041264 0.495007 4.975133 31 C 0.000905 0.004884 -0.038337 0.238449 -0.038510 0.004553 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 -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004967 0.002343 0.000090 0.000000 0.000002 -0.000188 38 H -0.033291 0.376843 -0.029333 0.003030 0.000480 0.004014 39 H 0.002204 -0.024869 0.381634 -0.037906 0.003307 0.000497 40 H 0.002411 0.000439 0.003371 -0.038630 0.382196 -0.025146 41 H -0.039015 0.003942 0.000431 0.003218 -0.031787 0.380244 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 0.001891 -0.000001 0.003113 2 F -0.000000 -0.000000 -0.000000 -0.001163 0.000549 0.000000 3 F 0.000000 -0.000000 0.001425 -0.000011 -0.000009 0.001181 4 O 0.000000 0.000006 0.000000 0.006689 0.000000 0.001359 5 H -0.000000 -0.000030 -0.000013 0.000219 -0.000000 -0.000101 6 N 0.000000 -0.037128 -0.026619 0.000000 0.000000 0.000000 7 N 0.000000 -0.044144 0.002439 -0.000033 -0.000000 0.000006 8 N 0.000000 0.004428 -0.038655 0.000011 0.000000 0.000095 9 N -0.000000 -0.000000 -0.000000 0.000074 -0.000001 -0.000517 10 N 0.900157 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405122 0.004937 -0.000002 0.000000 0.000000 12 C 0.000000 0.005362 0.394712 -0.000000 -0.000000 -0.000004 13 C 0.000000 -0.000104 0.001155 0.000201 0.000000 -0.003771 14 C -0.000000 0.000001 -0.000034 -0.002835 -0.000006 -0.025531 15 C 0.000000 0.000000 0.000063 -0.035939 0.000159 -0.021016 16 C 0.000000 0.000000 -0.000001 0.372863 0.003022 0.002215 17 C 0.000000 -0.000000 -0.000000 -0.022427 -0.044015 0.000072 18 C -0.000000 -0.000000 0.000000 0.004651 0.370431 0.000022 19 C -0.000000 0.000000 -0.000000 0.000381 -0.025358 0.000033 20 C 0.000000 0.000000 -0.000015 0.002948 0.003124 -0.007371 21 C -0.000000 0.000000 0.000002 -0.001317 0.000089 0.387940 22 C 0.000000 0.000000 0.000000 0.001260 -0.000005 -0.016737 23 C -0.000000 -0.000000 -0.000000 -0.000103 0.000000 0.000010 24 C -0.000006 0.000000 0.000000 -0.000006 0.000000 0.000409 25 C 0.000905 -0.000000 -0.000000 0.000000 -0.000000 -0.000017 26 C 0.004884 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038337 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.238449 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038510 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004553 0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.665960 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.484691 -0.000079 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000079 0.453238 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.494523 -0.000097 -0.000093 35 H -0.000000 -0.000000 -0.000000 -0.000097 0.519982 -0.000001 36 H 0.000000 0.000000 -0.000001 -0.000093 -0.000001 0.461722 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 -0.004010 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004128 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 -0.000000 0.000000 0.000052 42 H 0.000000 0.000004 0.000992 -0.000011 0.000000 0.001316 43 H -0.000000 -0.000001 -0.000006 -0.000007 -0.000000 0.000484 37 38 39 40 41 42 1 S -0.026114 -0.000002 -0.000000 -0.000000 0.000097 -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 0.009121 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002601 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000050 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000197 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003222 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.033602 9 N 0.003836 0.000023 0.000001 -0.000004 0.015722 -0.000004 10 N 0.000000 -0.000000 0.000505 0.000497 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000212 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002039 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385311 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026887 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000381 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000188 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000108 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000509 21 C -0.000058 0.000000 0.000000 -0.000000 -0.000024 0.000831 22 C 0.001948 -0.000002 -0.000000 0.000000 -0.000284 0.000259 23 C 0.364498 0.004308 0.000004 0.000001 0.000570 -0.000000 24 C -0.004924 -0.009064 -0.000150 -0.000143 -0.009509 0.000000 25 C -0.004967 -0.033291 0.002204 0.002411 -0.039015 0.000000 26 C 0.002343 0.376843 -0.024869 0.000439 0.003942 -0.000000 27 C 0.000090 -0.029333 0.381634 0.003371 0.000431 -0.000000 28 C 0.000000 0.003030 -0.037906 -0.038630 0.003218 0.000000 29 C 0.000002 0.000480 0.003307 0.382196 -0.031787 -0.000000 30 C -0.000188 0.004014 0.000497 -0.025146 0.380244 -0.000000 31 C 0.000000 -0.000184 -0.004010 -0.004128 -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 0.000992 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 0.000052 0.001316 37 H 0.455965 0.001804 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001804 0.526141 -0.003652 0.000013 -0.000115 0.000000 39 H -0.000001 -0.003652 0.506409 -0.000114 0.000013 0.000000 40 H 0.000000 0.000013 -0.000114 0.507978 -0.003694 0.000000 41 H -0.000008 -0.000115 0.000013 -0.003694 0.516801 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485033 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017900 43 1 S 0.000054 2 F -0.000000 3 F 0.000285 4 O 0.000055 5 H 0.000122 6 N -0.000134 7 N 0.000246 8 N -0.040458 9 N -0.000002 10 N 0.000000 11 C 0.000106 12 C 0.000906 13 C 0.389182 14 C -0.041210 15 C 0.004927 16 C -0.000070 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000082 21 C -0.003585 22 C -0.000047 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000006 34 H -0.000007 35 H -0.000000 36 H 0.000484 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017900 43 H 0.500791 Mulliken charges: 1 1 S 0.327790 2 F -0.301955 3 F -0.288162 4 O -0.569522 5 H 0.367095 6 N -0.517457 7 N -0.334776 8 N -0.262751 9 N -0.491377 10 N -0.525761 11 C 0.210178 12 C 0.272254 13 C -0.112540 14 C 0.319142 15 C -0.145708 16 C -0.142780 17 C 0.336867 18 C -0.179106 19 C -0.177437 20 C 0.350693 21 C -0.162767 22 C 0.092690 23 C -0.389165 24 C 0.254771 25 C 0.070237 26 C -0.160216 27 C -0.120444 28 C 0.043450 29 C -0.115568 30 C -0.150402 31 C 0.270438 32 H 0.181872 33 H 0.206462 34 H 0.178328 35 H 0.172136 36 H 0.215136 37 H 0.205776 38 H 0.158989 39 H 0.176129 40 H 0.174953 41 H 0.163519 42 H 0.192811 43 H 0.206178 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.327790 2 F -0.301955 3 F -0.288162 4 O -0.202427 6 N -0.517457 7 N -0.334776 8 N -0.262751 9 N -0.491377 10 N -0.525761 11 C 0.392050 12 C 0.478716 13 C 0.286449 14 C 0.319142 15 C -0.145708 16 C 0.035548 17 C 0.336867 18 C -0.006970 19 C -0.177437 20 C 0.350693 21 C 0.052368 22 C 0.092690 23 C -0.183388 24 C 0.254771 25 C 0.070237 26 C -0.001227 27 C 0.055684 28 C 0.043450 29 C 0.059384 30 C 0.013117 31 C 0.270438 Electronic spatial extent (au): = 100039.9584 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8912 Y= -6.0693 Z= -2.7258 Tot= 7.7077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -153.4326 YY= -266.3089 ZZ= -294.6637 XY= 28.0129 XZ= 37.8584 YZ= -77.7059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 84.7024 YY= -28.1739 ZZ= -56.5286 XY= 28.0129 XZ= 37.8584 YZ= -77.7059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -920.9401 YYY= -5056.9271 ZZZ= -6269.1353 XYY= -171.4478 XXY= -1153.0606 XXZ= -1060.7388 XZZ= -61.3122 YZZ= -3006.7759 YYZ= -2221.3109 XYZ= 329.5516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7161.7882 YYYY= -74388.5304 ZZZZ= -116546.6387 XXXY= -6544.2810 XXXZ= -3674.0948 YYYX= -6770.5323 YYYZ= -38949.7084 ZZZX= -1390.8167 ZZZY= -59213.5897 XXYY= -10406.7704 XXZZ= -12126.4503 YYZZ= -40207.9317 XXYZ= -8064.4618 YYXZ= 1193.2324 ZZXY= 324.5863 N-N= 2.863381218234D+03 E-N=-9.832539542926D+03 KE= 1.741334405896D+03 The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Apr 1 06:33:47 2023. Job cpu time: 2 days 20 hours 0 minutes 20.5 seconds. Elapsed time: 0 days 17 hours 1 minutes 24.8 seconds. File lengths (MBytes): RWF= 350 Int= 0 D2E= 0 Chk= 26 Scr= 1